Entering Link 1 = C:\G03W\l1.exe PID= 780. 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 14-Dec-2009 ****************************************** %chk=BoatTSOpt %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- BoatTSOpt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 5 B5 4 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 1 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 1 A13 2 D12 0 H 4 B15 1 A14 2 D13 0 Variables: B1 1.51037 B2 1.31576 B3 3.61861 B4 1.31576 B5 1.51037 B6 1.08533 B7 1.07559 B8 1.07559 B9 1.08317 B10 1.08533 B11 1.08316 B12 1.07335 B13 1.07454 B14 1.07454 B15 1.07335 A1 124.42615 A2 83.02692 A3 32.09223 A4 124.43819 A5 108.66995 A6 116.12306 A7 119.4385 A8 108.78948 A9 108.66418 A10 108.78012 A11 121.83929 A12 121.84402 A13 96.07624 A14 141.89791 D1 100.56414 D2 88.4661 D3 41.90428 D4 -121.77354 D5 -64.69543 D6 -139.17072 D7 5.66998 D8 121.84546 D9 -5.59937 D10 179.21541 D11 -1.01335 D12 -125.53666 D13 23.58475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 estimate D2E/DX2 ! ! R2 R(1,6) 1.5765 estimate D2E/DX2 ! ! R3 R(1,7) 1.0853 estimate D2E/DX2 ! ! R4 R(1,12) 1.0832 estimate D2E/DX2 ! ! R5 R(2,3) 1.3158 estimate D2E/DX2 ! ! R6 R(2,8) 1.0756 estimate D2E/DX2 ! ! R7 R(3,13) 1.0733 estimate D2E/DX2 ! ! R8 R(3,14) 1.0745 estimate D2E/DX2 ! ! R9 R(4,5) 1.3158 estimate D2E/DX2 ! ! R10 R(4,15) 1.0745 estimate D2E/DX2 ! ! R11 R(4,16) 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.5104 estimate D2E/DX2 ! ! R13 R(5,9) 1.0756 estimate D2E/DX2 ! ! R14 R(6,10) 1.0832 estimate D2E/DX2 ! ! R15 R(6,11) 1.0853 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.7257 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.6699 estimate D2E/DX2 ! ! A3 A(2,1,12) 108.7801 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.696 estimate D2E/DX2 ! ! A5 A(6,1,12) 108.687 estimate D2E/DX2 ! ! A6 A(7,1,12) 107.0127 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.4261 estimate D2E/DX2 ! ! A8 A(1,2,8) 116.1231 estimate D2E/DX2 ! ! A9 A(3,2,8) 119.4427 estimate D2E/DX2 ! ! A10 A(2,3,13) 121.8393 estimate D2E/DX2 ! ! A11 A(2,3,14) 121.844 estimate D2E/DX2 ! ! A12 A(13,3,14) 116.3163 estimate D2E/DX2 ! ! A13 A(5,4,15) 121.8463 estimate D2E/DX2 ! ! A14 A(5,4,16) 121.8369 estimate D2E/DX2 ! ! A15 A(15,4,16) 116.3164 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.4382 estimate D2E/DX2 ! ! A17 A(4,5,9) 119.4385 estimate D2E/DX2 ! ! A18 A(6,5,9) 116.1152 estimate D2E/DX2 ! ! A19 A(1,6,5) 114.7212 estimate D2E/DX2 ! ! A20 A(1,6,10) 108.685 estimate D2E/DX2 ! ! A21 A(1,6,11) 108.6997 estimate D2E/DX2 ! ! A22 A(5,6,10) 108.7895 estimate D2E/DX2 ! ! A23 A(5,6,11) 108.6642 estimate D2E/DX2 ! ! A24 A(10,6,11) 107.0122 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 116.3492 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -64.6954 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -121.7735 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 57.1819 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -5.5994 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 173.356 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.127 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -122.1336 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 121.7283 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -121.9901 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 116.0033 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.1348 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 121.8722 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.1345 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -116.2725 estimate D2E/DX2 ! ! D16 D(1,2,3,13) 179.2154 estimate D2E/DX2 ! ! D17 D(1,2,3,14) -1.0133 estimate D2E/DX2 ! ! D18 D(8,2,3,13) 0.2924 estimate D2E/DX2 ! ! D19 D(8,2,3,14) -179.9363 estimate D2E/DX2 ! ! D20 D(15,4,5,6) 1.0123 estimate D2E/DX2 ! ! D21 D(15,4,5,9) 179.9373 estimate D2E/DX2 ! ! D22 D(16,4,5,6) -179.2167 estimate D2E/DX2 ! ! D23 D(16,4,5,9) -0.2917 estimate D2E/DX2 ! ! D24 D(4,5,6,1) -116.2799 estimate D2E/DX2 ! ! D25 D(4,5,6,10) 5.67 estimate D2E/DX2 ! ! D26 D(4,5,6,11) 121.8455 estimate D2E/DX2 ! ! D27 D(9,5,6,1) 64.7627 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -173.2874 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -57.1119 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.510374 3 6 0 1.085316 0.000000 2.254233 4 6 0 -0.658514 -3.530959 0.439310 5 6 0 -1.142190 -2.312910 0.322555 6 6 0 -0.635570 -1.283205 -0.659414 7 1 0 -0.541422 0.874125 -0.347432 8 1 0 -0.965562 0.017606 1.983959 9 1 0 -1.965026 -2.008940 0.944999 10 1 0 0.104473 -1.746739 -1.300290 11 1 0 -1.459037 -0.975699 -1.296030 12 1 0 1.020603 0.100060 -0.348711 13 1 0 1.036920 0.012486 3.326416 14 1 0 2.068926 -0.016143 1.821929 15 1 0 0.161714 -3.875472 -0.163327 16 1 0 -1.059218 -4.234107 1.144363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510374 0.000000 3 C 2.501895 1.315765 0.000000 4 C 3.618606 3.748132 4.336192 0.000000 5 C 2.599652 2.839905 3.747361 1.315758 0.000000 6 C 1.576512 2.599720 3.619034 2.502023 1.510371 7 H 1.085330 2.123363 3.190459 4.476320 3.311645 8 H 2.206516 1.075594 2.068685 3.882336 2.867536 9 H 2.964826 2.866499 3.880016 2.068632 1.075590 10 H 2.180084 3.310867 4.080169 2.606108 2.123286 11 H 2.181850 3.310088 4.475499 3.190861 2.123286 12 H 1.083163 2.123167 2.605670 4.077341 3.309183 13 H 3.484308 2.091260 1.073348 4.875026 4.379402 14 H 2.756836 2.092316 1.074540 4.658809 4.223094 15 H 3.882282 4.224537 4.660142 1.074539 2.092331 16 H 4.512114 4.379905 4.874270 1.073350 2.091232 6 7 8 9 10 6 C 0.000000 7 H 2.181804 0.000000 8 H 2.964528 2.519702 0.000000 9 H 2.206419 3.465414 2.487017 0.000000 10 H 1.083166 2.862524 3.878682 3.064783 0.000000 11 H 1.085328 2.272379 3.462441 2.519092 1.743297 12 H 2.180107 1.743302 3.064800 3.877570 2.270564 13 H 4.512525 4.090323 2.410841 4.332320 5.036937 14 H 3.882887 3.508935 3.038999 4.583996 4.074591 15 H 2.757103 4.804890 4.586681 3.038972 2.414015 16 H 3.484382 5.346737 4.334831 2.410727 3.676616 11 12 13 14 15 11 H 0.000000 12 H 2.864138 0.000000 13 H 5.345402 3.676206 0.000000 14 H 4.805096 2.413330 1.824647 0.000000 15 H 3.509777 4.071476 5.297217 4.740582 0.000000 16 H 4.090550 5.033878 5.214279 5.294866 1.824650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788093 1.101932 -0.124031 2 6 0 1.420196 -0.150269 0.436029 3 6 0 2.168038 -0.980646 -0.258552 4 6 0 -2.168154 -0.980551 -0.258858 5 6 0 -1.419709 -0.151072 0.436134 6 6 0 -0.788419 1.102198 -0.122442 7 1 0 1.136716 1.954035 0.450707 8 1 0 1.244367 -0.343596 1.479395 9 1 0 -1.242649 -0.346045 1.478980 10 1 0 -1.136426 1.245245 -1.138158 11 1 0 -1.135659 1.953044 0.454985 12 1 0 1.134135 1.242474 -1.140763 13 1 0 2.607457 -1.853495 0.185430 14 1 0 2.369594 -0.824331 -1.302380 15 1 0 -2.370988 -0.822704 -1.302206 16 1 0 -2.606822 -1.854188 0.184323 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6420995 2.2272155 1.7947828 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6635992785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.683025055 A.U. after 11 cycles Convg = 0.6422D-08 -V/T = 2.0018 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16993 -11.16891 -11.16853 -11.15424 Alpha occ. eigenvalues -- -11.15422 -1.09484 -1.04819 -0.97379 -0.86742 Alpha occ. eigenvalues -- -0.77442 -0.73382 -0.65968 -0.62212 -0.60855 Alpha occ. eigenvalues -- -0.58566 -0.56073 -0.52207 -0.49426 -0.48272 Alpha occ. eigenvalues -- -0.45681 -0.35933 -0.35714 Alpha virt. eigenvalues -- 0.18074 0.20811 0.27382 0.27745 0.30874 Alpha virt. eigenvalues -- 0.31414 0.33354 0.33519 0.35619 0.38016 Alpha virt. eigenvalues -- 0.41237 0.43374 0.45791 0.46632 0.58417 Alpha virt. eigenvalues -- 0.58885 0.63454 0.84342 0.92990 0.94771 Alpha virt. eigenvalues -- 0.95183 0.97846 1.01085 1.01933 1.08077 Alpha virt. eigenvalues -- 1.08240 1.08954 1.10376 1.12357 1.13141 Alpha virt. eigenvalues -- 1.17500 1.20599 1.27046 1.31012 1.32944 Alpha virt. eigenvalues -- 1.34758 1.35938 1.37637 1.40314 1.41672 Alpha virt. eigenvalues -- 1.42740 1.46249 1.59593 1.69131 1.69353 Alpha virt. eigenvalues -- 1.76549 1.92053 1.96108 2.14988 2.23813 Alpha virt. eigenvalues -- 2.65458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449514 0.272995 -0.080447 0.001348 -0.065354 0.219760 2 C 0.272995 5.264977 0.549211 0.000061 -0.015230 -0.065331 3 C -0.080447 0.549211 5.188340 -0.000243 0.000067 0.001344 4 C 0.001348 0.000061 -0.000243 5.188366 0.549204 -0.080422 5 C -0.065354 -0.015230 0.000067 0.549204 5.264912 0.272977 6 C 0.219760 -0.065331 0.001344 -0.080422 0.272977 5.449571 7 H 0.386935 -0.050356 0.001040 -0.000034 0.002746 -0.045221 8 H -0.040186 0.399271 -0.040898 -0.000010 0.000219 0.000009 9 H 0.000003 0.000229 -0.000009 -0.040907 0.399279 -0.040197 10 H -0.038785 0.002647 -0.000007 0.001152 -0.051254 0.394183 11 H -0.045225 0.002737 -0.000034 0.001045 -0.050360 0.386955 12 H 0.394196 -0.051281 0.001155 -0.000006 0.002641 -0.038796 13 H 0.002690 -0.051120 0.395921 0.000005 0.000014 -0.000067 14 H -0.001795 -0.055166 0.400202 -0.000007 0.000024 0.000013 15 H 0.000012 0.000024 -0.000007 0.400199 -0.055165 -0.001794 16 H -0.000067 0.000014 0.000005 0.395928 -0.051122 0.002689 7 8 9 10 11 12 1 C 0.386935 -0.040186 0.000003 -0.038785 -0.045225 0.394196 2 C -0.050356 0.399271 0.000229 0.002647 0.002737 -0.051281 3 C 0.001040 -0.040898 -0.000009 -0.000007 -0.000034 0.001155 4 C -0.000034 -0.000010 -0.040907 0.001152 0.001045 -0.000006 5 C 0.002746 0.000219 0.399279 -0.051254 -0.050360 0.002641 6 C -0.045221 0.000009 -0.040197 0.394183 0.386955 -0.038796 7 H 0.508825 -0.000632 0.000060 0.001904 -0.003612 -0.024107 8 H -0.000632 0.460052 0.001093 -0.000007 0.000062 0.002230 9 H 0.000060 0.001093 0.460057 0.002230 -0.000636 -0.000007 10 H 0.001904 -0.000007 0.002230 0.491302 -0.024108 -0.004437 11 H -0.003612 0.000062 -0.000636 -0.024108 0.508836 0.001912 12 H -0.024107 0.002230 -0.000007 -0.004437 0.001912 0.491331 13 H -0.000069 -0.002061 -0.000002 0.000001 0.000001 0.000068 14 H 0.000068 0.002321 0.000001 -0.000005 -0.000001 0.002467 15 H -0.000001 0.000001 0.002322 0.002464 0.000067 -0.000005 16 H 0.000001 -0.000002 -0.002062 0.000067 -0.000069 0.000001 13 14 15 16 1 C 0.002690 -0.001795 0.000012 -0.000067 2 C -0.051120 -0.055166 0.000024 0.000014 3 C 0.395921 0.400202 -0.000007 0.000005 4 C 0.000005 -0.000007 0.400199 0.395928 5 C 0.000014 0.000024 -0.055165 -0.051122 6 C -0.000067 0.000013 -0.001794 0.002689 7 H -0.000069 0.000068 -0.000001 0.000001 8 H -0.002061 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002322 -0.002062 10 H 0.000001 -0.000005 0.002464 0.000067 11 H 0.000001 -0.000001 0.000067 -0.000069 12 H 0.000068 0.002467 -0.000005 0.000001 13 H 0.467966 -0.021776 0.000000 0.000000 14 H -0.021776 0.470778 0.000000 0.000000 15 H 0.000000 0.000000 0.470799 -0.021777 16 H 0.000000 0.000000 -0.021777 0.467963 Mulliken atomic charges: 1 1 C -0.455595 2 C -0.203680 3 C -0.415638 4 C -0.415677 5 C -0.203597 6 C -0.455672 7 H 0.222455 8 H 0.218537 9 H 0.218547 10 H 0.222655 11 H 0.222430 12 H 0.222640 13 H 0.208430 14 H 0.202876 15 H 0.202858 16 H 0.208432 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010500 2 C 0.014857 3 C -0.004332 4 C -0.004387 5 C 0.014949 6 C -0.010587 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): = 732.2485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.3528 Z= 0.0887 Tot= 0.3638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5830 YY= -38.2579 ZZ= -36.4795 XY= -0.0017 XZ= 0.0042 YZ= -0.5764 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8096 YY= 0.5156 ZZ= 2.2940 XY= -0.0017 XZ= 0.0042 YZ= -0.5764 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0025 YYY= 0.2879 ZZZ= -0.5608 XYY= 0.0000 XXY= -7.5620 XXZ= -4.6400 XZZ= 0.0038 YZZ= -0.2636 YYZ= 1.9870 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -700.5669 YYYY= -256.9373 ZZZZ= -92.0909 XXXY= -0.0217 XXXZ= 0.0521 YYYX= 0.0143 YYYZ= -0.6945 ZZZX= 0.0066 ZZZY= -2.0827 XXYY= -136.9472 XXZZ= -118.6292 YYZZ= -59.5729 XXYZ= -0.4801 YYXZ= 0.0010 ZZXY= -0.0131 N-N= 2.186635992785D+02 E-N=-9.755831208911D+02 KE= 2.312656641708D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016137 -0.000010992 0.000000277 2 6 0.000002865 0.000007684 0.000003339 3 6 -0.000003888 0.000029467 0.000010206 4 6 -0.000015098 -0.000018301 -0.000022609 5 6 0.000005371 -0.000008582 0.000009106 6 6 -0.000010082 -0.000000161 0.000004882 7 1 0.000004313 -0.000001572 -0.000000658 8 1 0.000001916 0.000000545 -0.000001259 9 1 0.000004343 -0.000001233 0.000001805 10 1 -0.000004416 0.000001280 -0.000000053 11 1 -0.000000794 0.000000636 0.000003957 12 1 0.000000436 -0.000003747 0.000001492 13 1 -0.000000475 0.000003880 -0.000001550 14 1 0.000000282 0.000002652 0.000001178 15 1 -0.000002069 -0.000002198 -0.000005594 16 1 0.000001158 0.000000643 -0.000004519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029467 RMS 0.000007940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112935 RMS 0.000025673 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 0.00629 0.00629 0.01697 0.01697 Eigenvalues --- 0.03203 0.03203 0.03203 0.03203 0.03842 Eigenvalues --- 0.03843 0.05338 0.05338 0.09655 0.09655 Eigenvalues --- 0.13039 0.13039 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22004 0.22004 0.25515 0.31313 0.31313 Eigenvalues --- 0.35358 0.35358 0.35614 0.35615 0.36532 Eigenvalues --- 0.36532 0.36662 0.36662 0.36810 0.36810 Eigenvalues --- 0.62998 0.630001000.000001000.000001000.00000 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=-1.01194386D-06. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00392648 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85419 0.00001 0.00000 0.00004 0.00004 2.85423 R2 2.97918 0.00004 0.00000 0.00014 0.00014 2.97932 R3 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 R4 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R5 2.48644 0.00000 0.00000 0.00000 0.00000 2.48644 R6 2.03258 0.00000 0.00000 -0.00001 -0.00001 2.03257 R7 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R8 2.03059 0.00000 0.00000 0.00000 0.00000 2.03059 R9 2.48642 0.00001 0.00000 0.00002 0.00002 2.48644 R10 2.03058 0.00000 0.00000 0.00001 0.00001 2.03059 R11 2.02834 0.00000 0.00000 -0.00001 -0.00001 2.02833 R12 2.85419 0.00001 0.00000 0.00003 0.00003 2.85421 R13 2.03257 0.00000 0.00000 -0.00001 -0.00001 2.03256 R14 2.04689 0.00000 0.00000 -0.00001 -0.00001 2.04688 R15 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A1 2.00234 0.00011 0.00000 0.00053 0.00053 2.00287 A2 1.89665 -0.00004 0.00000 -0.00037 -0.00037 1.89628 A3 1.89857 -0.00002 0.00000 0.00014 0.00014 1.89871 A4 1.89710 -0.00004 0.00000 -0.00038 -0.00038 1.89673 A5 1.89695 -0.00002 0.00000 0.00013 0.00013 1.89708 A6 1.86772 0.00001 0.00000 -0.00009 -0.00009 1.86763 A7 2.17165 0.00002 0.00000 0.00009 0.00009 2.17173 A8 2.02673 -0.00001 0.00000 -0.00005 -0.00005 2.02668 A9 2.08467 -0.00001 0.00000 -0.00005 -0.00005 2.08462 A10 2.12650 0.00000 0.00000 -0.00001 -0.00001 2.12649 A11 2.12658 0.00000 0.00000 0.00001 0.00001 2.12659 A12 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 A13 2.12662 0.00000 0.00000 -0.00001 -0.00001 2.12661 A14 2.12646 0.00000 0.00000 0.00002 0.00002 2.12647 A15 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 A16 2.17186 -0.00002 0.00000 -0.00009 -0.00009 2.17176 A17 2.08460 0.00001 0.00000 0.00003 0.00003 2.08462 A18 2.02659 0.00001 0.00000 0.00005 0.00005 2.02665 A19 2.00226 0.00011 0.00000 0.00056 0.00056 2.00282 A20 1.89691 -0.00001 0.00000 0.00006 0.00006 1.89697 A21 1.89717 -0.00005 0.00000 -0.00031 -0.00031 1.89686 A22 1.89873 -0.00004 0.00000 -0.00014 -0.00014 1.89859 A23 1.89655 -0.00003 0.00000 -0.00011 -0.00011 1.89644 A24 1.86772 0.00001 0.00000 -0.00009 -0.00009 1.86762 D1 2.03068 0.00003 0.00000 0.00287 0.00287 2.03355 D2 -1.12915 0.00002 0.00000 0.00193 0.00193 -1.12722 D3 -2.12535 0.00002 0.00000 0.00246 0.00246 -2.12289 D4 0.99801 0.00001 0.00000 0.00152 0.00152 0.99954 D5 -0.09773 0.00000 0.00000 0.00223 0.00223 -0.09550 D6 3.02563 -0.00001 0.00000 0.00129 0.00129 3.02692 D7 -0.00222 -0.00002 0.00000 -0.00398 -0.00398 -0.00620 D8 -2.13163 -0.00003 0.00000 -0.00422 -0.00422 -2.13586 D9 2.12456 -0.00001 0.00000 -0.00397 -0.00397 2.12059 D10 -2.12913 -0.00001 0.00000 -0.00357 -0.00357 -2.13270 D11 2.02464 -0.00002 0.00000 -0.00382 -0.00382 2.02082 D12 -0.00235 0.00000 0.00000 -0.00357 -0.00357 -0.00592 D13 2.12707 0.00001 0.00000 -0.00333 -0.00333 2.12374 D14 -0.00235 0.00000 0.00000 -0.00357 -0.00357 -0.00592 D15 -2.02934 0.00001 0.00000 -0.00333 -0.00333 -2.03267 D16 3.12790 -0.00001 0.00000 -0.00059 -0.00059 3.12731 D17 -0.01769 -0.00001 0.00000 -0.00041 -0.00041 -0.01810 D18 0.00510 0.00000 0.00000 0.00038 0.00038 0.00548 D19 -3.14048 0.00001 0.00000 0.00055 0.00055 -3.13993 D20 0.01767 0.00000 0.00000 0.00030 0.00030 0.01797 D21 3.14050 -0.00001 0.00000 -0.00062 -0.00062 3.13988 D22 -3.12792 0.00001 0.00000 0.00052 0.00052 -3.12740 D23 -0.00509 -0.00001 0.00000 -0.00040 -0.00040 -0.00550 D24 -2.02947 -0.00003 0.00000 -0.00319 -0.00319 -2.03266 D25 0.09896 -0.00001 0.00000 -0.00284 -0.00284 0.09612 D26 2.12660 -0.00003 0.00000 -0.00309 -0.00309 2.12351 D27 1.13032 -0.00002 0.00000 -0.00229 -0.00229 1.12803 D28 -3.02444 0.00001 0.00000 -0.00194 -0.00194 -3.02638 D29 -0.99679 -0.00001 0.00000 -0.00219 -0.00219 -0.99899 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.013441 0.001800 NO RMS Displacement 0.003927 0.001200 NO Predicted change in Energy=-5.059969D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001583 -0.001025 0.000316 2 6 0 0.000206 0.001524 1.510707 3 6 0 1.084780 0.003707 2.255647 4 6 0 -0.659760 -3.533651 0.436028 5 6 0 -1.141023 -2.314222 0.323693 6 6 0 -0.635848 -1.283811 -0.658301 7 1 0 -0.538182 0.873488 -0.348700 8 1 0 -0.965807 0.020010 1.983330 9 1 0 -1.961167 -2.009827 0.949466 10 1 0 0.102565 -1.747260 -1.301106 11 1 0 -1.460474 -0.975450 -1.292995 12 1 0 1.022590 0.097040 -0.347777 13 1 0 1.035297 0.018497 3.327749 14 1 0 2.068836 -0.012701 1.824371 15 1 0 0.157384 -3.878778 -0.170440 16 1 0 -1.059565 -4.237440 1.140944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510394 0.000000 3 C 2.501971 1.315767 0.000000 4 C 3.620313 3.753392 4.343655 0.000000 5 C 2.600192 2.841493 3.749592 1.315766 0.000000 6 C 1.576589 2.600239 3.620684 2.501981 1.510385 7 H 1.085325 2.123105 3.189537 4.478108 3.313159 8 H 2.206498 1.075591 2.068654 3.887970 2.869448 9 H 2.964550 2.864875 3.877914 2.068651 1.075586 10 H 2.180191 3.312857 4.084254 2.605757 2.123189 11 H 2.181689 3.308898 4.475481 3.189836 2.123214 12 H 1.083162 2.123288 2.605839 4.077568 3.308515 13 H 3.484359 2.091254 1.073345 4.883956 4.382043 14 H 2.756965 2.092324 1.074540 4.665815 4.225190 15 H 3.884637 4.231750 4.671151 1.074542 2.092335 16 H 4.513788 4.385049 4.881404 1.073345 2.091244 6 7 8 9 10 6 C 0.000000 7 H 2.181589 0.000000 8 H 2.964294 2.519852 0.000000 9 H 2.206465 3.467510 2.485931 0.000000 10 H 1.083161 2.861111 3.879715 3.064802 0.000000 11 H 1.085325 2.271759 3.459760 2.519773 1.743229 12 H 2.180272 1.743239 3.064917 3.876149 2.270842 13 H 4.514125 4.089391 2.410784 4.330026 5.041249 14 H 3.885189 3.507722 3.038980 4.582019 4.079648 15 H 2.757006 4.806207 4.593564 3.038985 2.413458 16 H 3.484357 5.349062 4.341000 2.410770 3.676296 11 12 13 14 15 11 H 0.000000 12 H 2.865184 0.000000 13 H 5.344911 3.676387 0.000000 14 H 4.806339 2.413483 1.824643 0.000000 15 H 3.508120 4.072733 5.310067 4.751786 0.000000 16 H 4.089665 5.033823 5.223367 5.301169 1.824645 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788039 1.100999 -0.124773 2 6 0 1.421857 -0.150322 0.435370 3 6 0 2.171101 -0.979622 -0.258991 4 6 0 -2.172553 -0.978292 -0.259351 5 6 0 -1.419635 -0.153107 0.435936 6 6 0 -0.788543 1.101384 -0.120156 7 1 0 1.137440 1.953603 0.448738 8 1 0 1.246774 -0.343456 1.478893 9 1 0 -1.239140 -0.352342 1.477383 10 1 0 -1.138547 1.247581 -1.134730 11 1 0 -1.134288 1.950703 0.460403 12 1 0 1.132273 1.241006 -1.142192 13 1 0 2.612087 -1.851540 0.185261 14 1 0 2.372432 -0.823237 -1.302852 15 1 0 -2.379348 -0.815784 -1.301210 16 1 0 -2.611279 -1.852770 0.182097 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6524163 2.2220816 1.7922620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6217045151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.683026020 A.U. after 9 cycles Convg = 0.3848D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001768 -0.000047800 -0.000009762 2 6 -0.000022917 0.000023781 -0.000019296 3 6 0.000003874 0.000014830 0.000002579 4 6 -0.000005767 -0.000013943 -0.000016274 5 6 0.000008570 0.000013204 0.000005549 6 6 -0.000012914 0.000045204 0.000015876 7 1 0.000014595 0.000013879 -0.000021856 8 1 -0.000009167 -0.000023329 0.000002129 9 1 0.000028764 0.000001113 0.000015812 10 1 0.000005336 0.000022743 -0.000013593 11 1 -0.000024983 -0.000013386 0.000007734 12 1 0.000009813 -0.000029569 0.000025881 13 1 -0.000001333 0.000004183 -0.000000207 14 1 -0.000001505 -0.000012415 0.000000680 15 1 0.000009157 0.000002708 0.000008741 16 1 -0.000003290 -0.000001204 -0.000003993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047800 RMS 0.000016784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056185 RMS 0.000013538 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= 1.91D+00 RLast= 1.40D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00003 0.00627 0.00787 0.01697 0.02100 Eigenvalues --- 0.03198 0.03203 0.03203 0.03304 0.03796 Eigenvalues --- 0.04428 0.05337 0.06061 0.09660 0.09677 Eigenvalues --- 0.13040 0.13341 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.21955 0.22000 Eigenvalues --- 0.22004 0.24750 0.31144 0.31313 0.35244 Eigenvalues --- 0.35358 0.35608 0.35615 0.36459 0.36531 Eigenvalues --- 0.36662 0.36662 0.36807 0.36810 0.62983 Eigenvalues --- 0.62999 0.881251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.24467356D-06. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.08794359 RMS(Int)= 0.00255221 Iteration 2 RMS(Cart)= 0.00401485 RMS(Int)= 0.00002270 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00002213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85423 -0.00001 0.00008 0.00065 0.00072 2.85495 R2 2.97932 -0.00006 0.00029 0.00238 0.00266 2.98199 R3 2.05097 0.00001 -0.00002 -0.00012 -0.00014 2.05083 R4 2.04688 0.00000 0.00000 -0.00003 -0.00003 2.04685 R5 2.48644 0.00000 0.00001 0.00007 0.00008 2.48652 R6 2.03257 0.00001 -0.00001 -0.00008 -0.00009 2.03248 R7 2.02833 0.00000 -0.00001 -0.00008 -0.00009 2.02824 R8 2.03059 0.00000 0.00000 -0.00002 -0.00002 2.03056 R9 2.48644 0.00001 0.00003 0.00032 0.00035 2.48679 R10 2.03059 0.00000 0.00001 0.00012 0.00014 2.03073 R11 2.02833 0.00000 -0.00002 -0.00020 -0.00022 2.02811 R12 2.85421 -0.00001 0.00005 0.00046 0.00051 2.85472 R13 2.03256 -0.00001 -0.00001 -0.00019 -0.00021 2.03235 R14 2.04688 0.00000 -0.00002 -0.00018 -0.00020 2.04668 R15 2.05097 0.00001 -0.00001 -0.00003 -0.00004 2.05093 A1 2.00287 -0.00001 0.00105 0.00987 0.01089 2.01376 A2 1.89628 0.00000 -0.00075 -0.00723 -0.00795 1.88833 A3 1.89871 0.00001 0.00029 0.00285 0.00306 1.90177 A4 1.89673 0.00001 -0.00075 -0.00716 -0.00788 1.88885 A5 1.89708 0.00000 0.00026 0.00254 0.00273 1.89981 A6 1.86763 0.00000 -0.00018 -0.00159 -0.00176 1.86587 A7 2.17173 0.00001 0.00017 0.00170 0.00182 2.17355 A8 2.02668 -0.00001 -0.00010 -0.00101 -0.00117 2.02551 A9 2.08462 0.00000 -0.00010 -0.00096 -0.00112 2.08350 A10 2.12649 0.00000 -0.00002 -0.00021 -0.00023 2.12626 A11 2.12659 0.00000 0.00003 0.00025 0.00028 2.12687 A12 2.03010 0.00000 -0.00001 -0.00004 -0.00004 2.03006 A13 2.12661 0.00000 -0.00002 -0.00019 -0.00022 2.12639 A14 2.12647 0.00000 0.00003 0.00031 0.00034 2.12681 A15 2.03010 0.00000 -0.00001 -0.00010 -0.00011 2.02999 A16 2.17176 -0.00001 -0.00019 -0.00189 -0.00213 2.16963 A17 2.08462 0.00000 0.00005 0.00048 0.00048 2.08511 A18 2.02665 0.00001 0.00011 0.00114 0.00120 2.02785 A19 2.00282 -0.00002 0.00112 0.01040 0.01151 2.01433 A20 1.89697 0.00000 0.00012 0.00088 0.00099 1.89796 A21 1.89686 0.00002 -0.00061 -0.00549 -0.00609 1.89077 A22 1.89859 0.00001 -0.00029 -0.00292 -0.00324 1.89535 A23 1.89644 0.00001 -0.00022 -0.00189 -0.00210 1.89434 A24 1.86762 0.00000 -0.00019 -0.00175 -0.00195 1.86568 D1 2.03355 0.00000 0.00574 0.05505 0.06081 2.09435 D2 -1.12722 0.00001 0.00386 0.03781 0.04169 -1.08552 D3 -2.12289 0.00000 0.00492 0.04708 0.05199 -2.07089 D4 0.99954 0.00000 0.00305 0.02983 0.03288 1.03241 D5 -0.09550 0.00001 0.00445 0.04280 0.04724 -0.04826 D6 3.02692 0.00001 0.00258 0.02556 0.02812 3.05504 D7 -0.00620 -0.00003 -0.00796 -0.08914 -0.09711 -0.10330 D8 -2.13586 -0.00002 -0.00844 -0.09317 -0.10164 -2.23749 D9 2.12059 -0.00003 -0.00795 -0.08860 -0.09657 2.02401 D10 -2.13270 -0.00002 -0.00715 -0.08113 -0.08826 -2.22096 D11 2.02082 -0.00001 -0.00763 -0.08516 -0.09279 1.92803 D12 -0.00592 -0.00002 -0.00714 -0.08059 -0.08773 -0.09365 D13 2.12374 -0.00003 -0.00667 -0.07674 -0.08338 2.04036 D14 -0.00592 -0.00002 -0.00715 -0.08077 -0.08791 -0.09383 D15 -2.03267 -0.00002 -0.00666 -0.07620 -0.08285 -2.11551 D16 3.12731 0.00000 -0.00118 -0.01107 -0.01224 3.11507 D17 -0.01810 -0.00001 -0.00082 -0.00811 -0.00894 -0.02703 D18 0.00548 -0.00001 0.00076 0.00671 0.00747 0.01295 D19 -3.13993 -0.00001 0.00111 0.00966 0.01077 -3.12916 D20 0.01797 0.00001 0.00061 0.00608 0.00669 0.02466 D21 3.13988 0.00001 -0.00124 -0.01095 -0.01219 3.12768 D22 -3.12740 0.00000 0.00104 0.00986 0.01090 -3.11650 D23 -0.00550 0.00001 -0.00081 -0.00717 -0.00798 -0.01347 D24 -2.03266 0.00000 -0.00638 -0.06152 -0.06790 -2.10056 D25 0.09612 -0.00001 -0.00568 -0.05541 -0.06110 0.03502 D26 2.12351 -0.00001 -0.00619 -0.06010 -0.06629 2.05722 D27 1.12803 0.00000 -0.00459 -0.04500 -0.04958 1.07845 D28 -3.02638 -0.00002 -0.00388 -0.03889 -0.04278 -3.06916 D29 -0.99899 -0.00001 -0.00439 -0.04358 -0.04797 -1.04695 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.296430 0.001800 NO RMS Displacement 0.088171 0.001200 NO Predicted change in Energy=-2.070991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037333 -0.024898 0.007525 2 6 0 0.003113 0.037086 1.516642 3 6 0 1.069770 0.083622 2.285687 4 6 0 -0.685948 -3.590211 0.363617 5 6 0 -1.111121 -2.344923 0.349074 6 6 0 -0.642885 -1.296675 -0.632763 7 1 0 -0.461657 0.857811 -0.379261 8 1 0 -0.973301 0.079225 1.965678 9 1 0 -1.866008 -2.035395 1.049778 10 1 0 0.056016 -1.755815 -1.321048 11 1 0 -1.494723 -0.968972 -1.220018 12 1 0 1.067430 0.025072 -0.323545 13 1 0 0.994622 0.151015 3.354230 14 1 0 2.063941 0.055804 1.878918 15 1 0 0.057467 -3.943423 -0.327304 16 1 0 -1.062634 -4.309219 1.065723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510777 0.000000 3 C 2.503543 1.315809 0.000000 4 C 3.655324 3.868017 4.502660 0.000000 5 C 2.611153 2.877273 3.795338 1.315951 0.000000 6 C 1.577999 2.610780 3.654553 2.500987 1.510653 7 H 1.085252 2.117558 3.169636 4.515205 3.348102 8 H 2.206034 1.075543 2.067986 4.014216 2.917001 9 H 2.958225 2.829620 3.825767 2.069012 1.075475 10 H 2.182092 3.357049 4.173699 2.598772 2.120982 11 H 2.178378 3.277953 4.469290 3.167477 2.121896 12 H 1.083145 2.125841 2.609890 4.076370 3.288674 13 H 3.485367 2.091124 1.073300 5.075909 4.437885 14 H 2.759667 2.092512 1.074528 4.811595 4.264380 15 H 3.932855 4.387202 4.906075 1.074614 2.092436 16 H 4.548089 4.497723 5.033142 1.073228 2.091505 6 7 8 9 10 6 C 0.000000 7 H 2.176905 0.000000 8 H 2.958744 2.523235 0.000000 9 H 2.207414 3.519232 2.471318 0.000000 10 H 1.083056 2.825949 3.902490 3.064825 0.000000 11 H 1.085304 2.260804 3.394003 2.535169 1.741872 12 H 2.183531 1.742030 3.067255 3.838827 2.278054 13 H 4.546795 4.069308 2.409555 4.274821 5.135680 14 H 3.932511 3.481557 3.038572 4.528254 4.189690 15 H 2.754828 4.829497 4.743621 3.039191 2.402740 16 H 3.483743 5.398829 4.480663 2.411626 3.669868 11 12 13 14 15 11 H 0.000000 12 H 2.890746 0.000000 13 H 5.326815 3.680651 0.000000 14 H 4.828836 2.417606 1.824570 0.000000 15 H 3.471828 4.094996 5.585372 4.988704 0.000000 16 H 4.070450 5.025268 5.418788 5.430487 1.824543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785123 1.080558 0.141849 2 6 0 -1.458996 -0.148605 -0.421624 3 6 0 -2.236250 -0.955608 0.268287 4 6 0 2.266325 -0.927931 0.268438 5 6 0 1.417798 -0.200882 -0.426634 6 6 0 0.791136 1.081667 0.067773 7 1 0 -1.150978 1.946327 -0.400706 8 1 0 -1.303148 -0.334301 -1.469489 9 1 0 1.162345 -0.498719 -1.427975 10 1 0 1.185671 1.301795 1.052098 11 1 0 1.101646 1.891359 -0.584812 12 1 0 -1.087041 1.205299 1.174558 13 1 0 -2.712842 -1.804984 -0.182706 14 1 0 -2.428557 -0.801110 1.314117 15 1 0 2.557895 -0.658799 1.267112 16 1 0 2.705670 -1.822059 -0.130724 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8934964 2.1165946 1.7393062 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7605987746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.683068226 A.U. after 13 cycles Convg = 0.6297D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125085 -0.000875271 -0.000308905 2 6 -0.000641803 0.000357728 -0.000496789 3 6 0.000165435 -0.000306493 -0.000156637 4 6 0.000195516 0.000087952 0.000097462 5 6 0.000028239 0.000438620 -0.000035036 6 6 -0.000129416 0.001046350 0.000347834 7 1 0.000253533 0.000268474 -0.000543620 8 1 -0.000273631 -0.000495269 0.000098322 9 1 0.000555846 0.000028694 0.000288372 10 1 0.000210788 0.000552364 -0.000358276 11 1 -0.000561180 -0.000284306 0.000171597 12 1 0.000207632 -0.000560548 0.000575253 13 1 -0.000020197 0.000010721 0.000025965 14 1 -0.000030589 -0.000299692 0.000000142 15 1 0.000259512 0.000065885 0.000275296 16 1 -0.000094599 -0.000035209 0.000019023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046350 RMS 0.000361943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002780348 RMS 0.000656979 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 2.04D+00 RLast= 3.28D-01 DXMaxT set to 4.24D-01 Eigenvalues --- -0.03608 0.00169 0.00627 0.01202 0.01701 Eigenvalues --- 0.03085 0.03201 0.03203 0.03208 0.03468 Eigenvalues --- 0.03755 0.04850 0.05326 0.08720 0.09758 Eigenvalues --- 0.10565 0.13177 0.14200 0.15991 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.21993 Eigenvalues --- 0.22004 0.22088 0.24828 0.31271 0.31340 Eigenvalues --- 0.35329 0.35358 0.35609 0.35620 0.36495 Eigenvalues --- 0.36546 0.36662 0.36663 0.36807 0.36810 Eigenvalues --- 0.62996 0.629991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.64971599D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.046 Iteration 1 RMS(Cart)= 0.23189925 RMS(Int)= 0.00753287 Iteration 2 RMS(Cart)= 0.01445764 RMS(Int)= 0.00075280 Iteration 3 RMS(Cart)= 0.00004219 RMS(Int)= 0.00075211 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00075211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85495 -0.00054 0.00000 -0.01274 -0.01274 2.84221 R2 2.98199 -0.00206 0.00000 -0.07117 -0.07117 2.91081 R3 2.05083 0.00030 0.00000 0.00542 0.00542 2.05625 R4 2.04685 0.00000 0.00000 0.00232 0.00232 2.04917 R5 2.48652 0.00000 0.00000 -0.00113 -0.00113 2.48539 R6 2.03248 0.00027 0.00000 0.00838 0.00838 2.04086 R7 2.02824 0.00003 0.00000 0.00071 0.00071 2.02895 R8 2.03056 -0.00002 0.00000 0.00020 0.00020 2.03076 R9 2.48679 0.00001 0.00000 -0.00220 -0.00220 2.48458 R10 2.03073 -0.00002 0.00000 -0.00054 -0.00054 2.03019 R11 2.02811 0.00007 0.00000 0.00226 0.00226 2.03037 R12 2.85472 -0.00028 0.00000 -0.00248 -0.00248 2.85224 R13 2.03235 -0.00019 0.00000 -0.00117 -0.00117 2.03118 R14 2.04668 0.00013 0.00000 0.00437 0.00437 2.05105 R15 2.05093 0.00026 0.00000 0.00513 0.00513 2.05606 A1 2.01376 -0.00249 0.00000 -0.10611 -0.10630 1.90745 A2 1.88833 0.00080 0.00000 0.04881 0.04925 1.93758 A3 1.90177 0.00071 0.00000 0.01445 0.01261 1.91438 A4 1.88885 0.00089 0.00000 0.02922 0.03028 1.91912 A5 1.89981 0.00046 0.00000 0.01087 0.00954 1.90935 A6 1.86587 -0.00023 0.00000 0.01074 0.00975 1.87562 A7 2.17355 -0.00029 0.00000 -0.01644 -0.01714 2.15641 A8 2.02551 0.00010 0.00000 0.00563 0.00493 2.03045 A9 2.08350 0.00021 0.00000 0.01309 0.01238 2.09588 A10 2.12626 -0.00001 0.00000 0.00041 0.00034 2.12660 A11 2.12687 -0.00003 0.00000 -0.00195 -0.00201 2.12486 A12 2.03006 0.00003 0.00000 0.00153 0.00147 2.03152 A13 2.12639 0.00008 0.00000 0.00541 0.00529 2.13168 A14 2.12681 -0.00008 0.00000 -0.00514 -0.00526 2.12154 A15 2.02999 0.00000 0.00000 -0.00025 -0.00038 2.02961 A16 2.16963 0.00017 0.00000 0.01399 0.01312 2.18276 A17 2.08511 -0.00015 0.00000 -0.00613 -0.00700 2.07811 A18 2.02785 0.00000 0.00000 -0.00536 -0.00624 2.02161 A19 2.01433 -0.00278 0.00000 -0.10665 -0.10677 1.90757 A20 1.89796 0.00017 0.00000 -0.02301 -0.02310 1.87485 A21 1.89077 0.00130 0.00000 0.05513 0.05596 1.94673 A22 1.89535 0.00109 0.00000 0.04832 0.04509 1.94045 A23 1.89434 0.00068 0.00000 0.02421 0.02512 1.91946 A24 1.86568 -0.00032 0.00000 0.00960 0.00883 1.87450 D1 2.09435 -0.00058 0.00000 -0.09011 -0.08937 2.00499 D2 -1.08552 -0.00017 0.00000 -0.01967 -0.01907 -1.10459 D3 -2.07089 -0.00050 0.00000 -0.08686 -0.08750 -2.15840 D4 1.03241 -0.00008 0.00000 -0.01642 -0.01720 1.01521 D5 -0.04826 0.00004 0.00000 -0.04002 -0.03992 -0.08818 D6 3.05504 0.00045 0.00000 0.03041 0.03038 3.08543 D7 -0.10330 -0.00031 0.00000 -0.08508 -0.08412 -0.18743 D8 -2.23749 0.00008 0.00000 -0.05573 -0.05714 -2.29463 D9 2.02401 -0.00033 0.00000 -0.08447 -0.08517 1.93884 D10 -2.22096 -0.00035 0.00000 -0.09888 -0.09740 -2.31836 D11 1.92803 0.00004 0.00000 -0.06954 -0.07041 1.85762 D12 -0.09365 -0.00037 0.00000 -0.09827 -0.09845 -0.19210 D13 2.04036 -0.00080 0.00000 -0.13311 -0.13153 1.90883 D14 -0.09383 -0.00041 0.00000 -0.10377 -0.10454 -0.19838 D15 -2.11551 -0.00082 0.00000 -0.13250 -0.13258 -2.24809 D16 3.11507 0.00021 0.00000 0.03933 0.03942 -3.12870 D17 -0.02703 -0.00004 0.00000 0.01766 0.01776 -0.00928 D18 0.01295 -0.00022 0.00000 -0.03311 -0.03321 -0.02026 D19 -3.12916 -0.00047 0.00000 -0.05478 -0.05487 3.09916 D20 0.02466 0.00012 0.00000 -0.00860 -0.00858 0.01608 D21 3.12768 0.00054 0.00000 0.07220 0.07218 -3.08333 D22 -3.11650 -0.00016 0.00000 -0.03863 -0.03860 3.12809 D23 -0.01347 0.00027 0.00000 0.04218 0.04215 0.02868 D24 -2.10056 0.00073 0.00000 0.09796 0.09859 -2.00198 D25 0.03502 -0.00015 0.00000 0.03073 0.02973 0.06474 D26 2.05722 0.00042 0.00000 0.08097 0.08137 2.13859 D27 1.07845 0.00031 0.00000 0.01959 0.02020 1.09865 D28 -3.06916 -0.00056 0.00000 -0.04764 -0.04866 -3.11781 D29 -1.04695 0.00000 0.00000 0.00260 0.00299 -1.04396 Item Value Threshold Converged? Maximum Force 0.002780 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.765940 0.001800 NO RMS Displacement 0.235832 0.001200 NO Predicted change in Energy=-4.889901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023163 0.003349 -0.078885 2 6 0 -0.088558 -0.053779 1.419905 3 6 0 0.943785 -0.205482 2.220552 4 6 0 -0.525526 -3.402790 0.529197 5 6 0 -1.032381 -2.195665 0.408348 6 6 0 -0.690546 -1.217607 -0.689226 7 1 0 -0.412807 0.921250 -0.467973 8 1 0 -1.086369 0.006790 1.828627 9 1 0 -1.717933 -1.839914 1.155860 10 1 0 -0.014196 -1.661102 -1.413026 11 1 0 -1.593218 -0.927199 -1.222740 12 1 0 1.068213 -0.008649 -0.368009 13 1 0 0.831102 -0.254303 3.287179 14 1 0 1.943830 -0.307375 1.840598 15 1 0 0.203433 -3.788098 -0.159525 16 1 0 -0.800576 -4.049323 1.342052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504033 0.000000 3 C 2.485671 1.315211 0.000000 4 C 3.503228 3.492876 3.904144 0.000000 5 C 2.487414 2.549848 3.339183 1.314784 0.000000 6 C 1.540335 2.483006 3.487441 2.507352 1.509343 7 H 1.088119 2.149396 3.215281 4.438961 3.296508 8 H 2.206733 1.079976 2.078507 3.691652 2.621242 9 H 2.820218 2.432049 3.299952 2.063279 1.074856 10 H 2.133478 3.257993 4.029820 2.658415 2.154034 11 H 2.187925 3.163927 4.337455 3.215245 2.141025 12 H 1.084374 2.129975 2.599013 3.855539 3.130218 13 H 3.471244 2.091100 1.073674 4.399986 3.940701 14 H 2.733116 2.090908 1.074634 4.171222 3.804578 15 H 3.796587 4.065095 4.364404 1.074328 2.094173 16 H 4.372844 4.059237 4.311575 1.074426 2.088441 6 7 8 9 10 6 C 0.000000 7 H 2.168133 0.000000 8 H 2.827615 2.562088 0.000000 9 H 2.201621 3.458933 2.064413 0.000000 10 H 1.085368 2.778589 3.799965 3.087697 0.000000 11 H 1.088021 2.319441 3.231110 2.550753 1.751608 12 H 2.158239 1.751607 3.076958 3.665831 2.234787 13 H 4.365223 4.126791 2.423271 3.681612 4.978508 14 H 3.764103 3.520335 3.046465 4.028157 4.031441 15 H 2.772581 4.759501 4.474093 3.036002 2.478455 16 H 3.486662 5.304070 4.095178 2.399521 3.729940 11 12 13 14 15 11 H 0.000000 12 H 2.942366 0.000000 13 H 5.164251 3.671099 0.000000 14 H 4.720056 2.394553 1.825809 0.000000 15 H 3.541627 3.882724 4.976088 4.375489 0.000000 16 H 4.117535 4.769039 4.565969 4.667172 1.825105 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774875 1.144863 0.203516 2 6 0 -1.313498 -0.109016 -0.428771 3 6 0 -1.908053 -1.067027 0.248356 4 6 0 1.995496 -0.998877 0.248643 5 6 0 1.235540 -0.172862 -0.436065 6 6 0 0.757801 1.172878 0.052674 7 1 0 -1.209452 2.030815 -0.254995 8 1 0 -1.162750 -0.211701 -1.493233 9 1 0 0.883577 -0.470406 -1.407098 10 1 0 1.175922 1.407478 1.026409 11 1 0 1.077299 1.953005 -0.635158 12 1 0 -1.033532 1.163190 1.256430 13 1 0 -2.272238 -1.956698 -0.229799 14 1 0 -2.037461 -1.009996 1.313643 15 1 0 2.331132 -0.774446 1.244213 16 1 0 2.293039 -1.950993 -0.150524 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2335517 2.6704367 2.0106410 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8541535613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676204536 A.U. after 13 cycles Convg = 0.3434D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000738426 0.011096055 0.001330827 2 6 0.006772947 0.014654344 0.007418762 3 6 -0.001474314 0.001270944 0.002771663 4 6 0.000257231 -0.001291681 0.000360862 5 6 -0.003014111 -0.012828126 -0.006227491 6 6 -0.002074651 -0.009085820 -0.007468311 7 1 0.001503030 -0.000696978 0.002807398 8 1 0.005261094 0.004858238 -0.000294762 9 1 -0.003196274 -0.004359419 -0.004807647 10 1 -0.005020171 -0.005154892 0.000720819 11 1 0.001385126 0.000442391 0.002667223 12 1 -0.000719046 0.000714288 0.002179315 13 1 0.000291492 -0.000526651 -0.000014044 14 1 -0.000176200 0.001113566 0.000176684 15 1 -0.001197430 -0.000471726 -0.001277866 16 1 0.000662851 0.000265467 -0.000343432 ------------------------------------------------------------------- Cartesian Forces: Max 0.014654344 RMS 0.004556829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048536997 RMS 0.011118468 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 1 2 4 3 Trust test=-1.40D+00 RLast= 4.24D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00161 0.00627 0.00936 0.01703 0.02082 Eigenvalues --- 0.03198 0.03203 0.03206 0.03246 0.04318 Eigenvalues --- 0.04362 0.05467 0.05788 0.08803 0.09018 Eigenvalues --- 0.12328 0.12569 0.15981 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16006 0.21859 0.21978 Eigenvalues --- 0.21998 0.24588 0.31164 0.31309 0.35325 Eigenvalues --- 0.35358 0.35609 0.35620 0.36462 0.36497 Eigenvalues --- 0.36662 0.36662 0.36807 0.36810 0.55087 Eigenvalues --- 0.62998 0.630011000.000001000.000001000.00000 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=-9.56405917D-04. Quartic linear search produced a step of -0.87139. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.20515543 RMS(Int)= 0.00508746 Iteration 2 RMS(Cart)= 0.01012415 RMS(Int)= 0.00017550 Iteration 3 RMS(Cart)= 0.00005260 RMS(Int)= 0.00017424 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84221 0.00842 0.01111 -0.00093 0.01017 2.85238 R2 2.91081 0.03789 0.06202 -0.00437 0.05765 2.96846 R3 2.05625 -0.00219 -0.00472 0.00095 -0.00377 2.05248 R4 2.04917 -0.00128 -0.00202 0.00000 -0.00202 2.04715 R5 2.48539 0.00051 0.00098 -0.00005 0.00094 2.48633 R6 2.04086 -0.00470 -0.00730 0.00079 -0.00651 2.03435 R7 2.02895 -0.00002 -0.00062 0.00011 -0.00051 2.02844 R8 2.03076 -0.00033 -0.00017 -0.00010 -0.00028 2.03049 R9 2.48458 0.00115 0.00192 0.00005 0.00197 2.48656 R10 2.03019 0.00018 0.00047 -0.00001 0.00046 2.03065 R11 2.03037 -0.00059 -0.00197 0.00022 -0.00175 2.02862 R12 2.85224 0.00464 0.00216 0.00014 0.00229 2.85454 R13 2.03118 -0.00275 0.00102 -0.00128 -0.00026 2.03093 R14 2.05105 -0.00150 -0.00381 0.00047 -0.00333 2.04772 R15 2.05606 -0.00234 -0.00447 0.00085 -0.00362 2.05244 A1 1.90745 0.04854 0.09263 -0.00112 0.09152 1.99898 A2 1.93758 -0.01806 -0.04291 -0.00041 -0.04347 1.89411 A3 1.91438 -0.01385 -0.01099 0.00052 -0.01022 1.90416 A4 1.91912 -0.01167 -0.02638 0.00248 -0.02403 1.89509 A5 1.90935 -0.01259 -0.00831 -0.00035 -0.00848 1.90087 A6 1.87562 0.00642 -0.00850 -0.00110 -0.00947 1.86615 A7 2.15641 0.00396 0.01493 -0.00097 0.01399 2.17040 A8 2.03045 -0.00063 -0.00430 0.00030 -0.00397 2.02648 A9 2.09588 -0.00326 -0.01079 0.00075 -0.01002 2.08587 A10 2.12660 0.00046 -0.00030 0.00005 -0.00022 2.12638 A11 2.12486 -0.00020 0.00175 -0.00033 0.00145 2.12631 A12 2.03152 -0.00024 -0.00128 0.00020 -0.00106 2.03047 A13 2.13168 -0.00060 -0.00461 0.00066 -0.00392 2.12776 A14 2.12154 0.00066 0.00459 -0.00060 0.00402 2.12557 A15 2.02961 -0.00003 0.00033 -0.00014 0.00022 2.02984 A16 2.18276 -0.00288 -0.01144 0.00019 -0.01124 2.17152 A17 2.07811 0.00018 0.00610 -0.00118 0.00492 2.08303 A18 2.02161 0.00279 0.00543 0.00116 0.00659 2.02821 A19 1.90757 0.04707 0.09304 -0.00240 0.09070 1.99827 A20 1.87485 -0.00746 0.02013 -0.00507 0.01535 1.89020 A21 1.94673 -0.01499 -0.04876 0.00832 -0.04086 1.90587 A22 1.94045 -0.01896 -0.03929 -0.00251 -0.04095 1.89950 A23 1.91946 -0.01294 -0.02189 0.00367 -0.01869 1.90076 A24 1.87450 0.00598 -0.00769 -0.00214 -0.00982 1.86468 D1 2.00499 0.00059 0.07787 0.01137 0.08918 2.09416 D2 -1.10459 -0.00187 0.01662 0.00861 0.02519 -1.07941 D3 -2.15840 0.00660 0.07625 0.01346 0.08976 -2.06864 D4 1.01521 0.00414 0.01499 0.01070 0.02576 1.04097 D5 -0.08818 -0.00537 0.03478 0.01217 0.04693 -0.04125 D6 3.08543 -0.00783 -0.02647 0.00941 -0.01706 3.06837 D7 -0.18743 -0.00455 0.07330 -0.07386 -0.00083 -0.18826 D8 -2.29463 -0.00426 0.04979 -0.06645 -0.01632 -2.31095 D9 1.93884 0.00140 0.07422 -0.06541 0.00897 1.94781 D10 -2.31836 -0.00610 0.08487 -0.07421 0.01026 -2.30810 D11 1.85762 -0.00581 0.06136 -0.06680 -0.00522 1.85239 D12 -0.19210 -0.00015 0.08579 -0.06576 0.02007 -0.17203 D13 1.90883 0.00047 0.11461 -0.07412 0.04010 1.94893 D14 -0.19838 0.00076 0.09110 -0.06671 0.02462 -0.17376 D15 -2.24809 0.00642 0.11553 -0.06568 0.04991 -2.19818 D16 -3.12870 -0.00088 -0.03435 -0.00199 -0.03636 3.11813 D17 -0.00928 -0.00036 -0.01547 -0.00675 -0.02223 -0.03151 D18 -0.02026 0.00172 0.02894 0.00085 0.02980 0.00954 D19 3.09916 0.00225 0.04781 -0.00390 0.04392 -3.14010 D20 0.01608 -0.00007 0.00747 0.00781 0.01525 0.03133 D21 -3.08333 -0.00300 -0.06289 0.00296 -0.05990 3.13996 D22 3.12809 0.00112 0.03364 0.00412 0.03772 -3.11737 D23 0.02868 -0.00182 -0.03673 -0.00073 -0.03743 -0.00875 D24 -2.00198 -0.00216 -0.08591 -0.00887 -0.09483 -2.09680 D25 0.06474 0.00677 -0.02590 -0.01816 -0.04396 0.02079 D26 2.13859 -0.00601 -0.07090 -0.02004 -0.09105 2.04755 D27 1.09865 0.00064 -0.01761 -0.00421 -0.02183 1.07682 D28 -3.11781 0.00957 0.04240 -0.01350 0.02904 -3.08877 D29 -1.04396 -0.00321 -0.00260 -0.01538 -0.01805 -1.06202 Item Value Threshold Converged? Maximum Force 0.048537 0.000450 NO RMS Force 0.011118 0.000300 NO Maximum Displacement 0.734941 0.001800 NO RMS Displacement 0.207353 0.001200 NO Predicted change in Energy=-1.580943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049327 -0.030040 -0.008506 2 6 0 -0.019594 0.045498 1.497443 3 6 0 1.031238 0.058550 2.289065 4 6 0 -0.653490 -3.578261 0.363161 5 6 0 -1.077488 -2.332649 0.372328 6 6 0 -0.664466 -1.282714 -0.632079 7 1 0 -0.403888 0.867090 -0.420112 8 1 0 -1.005359 0.121512 1.923361 9 1 0 -1.788011 -2.023550 1.117068 10 1 0 0.007410 -1.733379 -1.352968 11 1 0 -1.542715 -0.956599 -1.181576 12 1 0 1.087968 -0.028331 -0.316354 13 1 0 0.935778 0.134611 3.355508 14 1 0 2.031738 -0.013672 1.903960 15 1 0 0.055007 -3.931802 -0.363302 16 1 0 -0.992041 -4.296161 1.085936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509416 0.000000 3 C 2.500166 1.315707 0.000000 4 C 3.636202 3.849682 4.446775 0.000000 5 C 2.591670 2.835596 3.720005 1.315829 0.000000 6 C 1.570840 2.591307 3.634210 2.502031 1.510557 7 H 1.086123 2.121252 3.170641 4.520726 3.364525 8 H 2.206228 1.076530 2.070128 4.030677 2.904103 9 H 2.935440 2.748261 3.695522 2.067037 1.074720 10 H 2.170415 3.360056 4.186125 2.604895 2.124329 11 H 2.183851 3.240562 4.438594 3.170181 2.127104 12 H 1.083305 2.126500 2.607484 4.012035 3.236258 13 H 3.482742 2.091192 1.073405 5.026463 4.363482 14 H 2.754587 2.092062 1.074487 4.721314 4.170232 15 H 3.917864 4.391679 4.889886 1.074573 2.093080 16 H 4.525709 4.468220 4.950221 1.073499 2.090913 6 7 8 9 10 6 C 0.000000 7 H 2.175888 0.000000 8 H 2.935700 2.531703 0.000000 9 H 2.206967 3.554506 2.421558 0.000000 10 H 1.083604 2.793175 3.898802 3.067379 0.000000 11 H 1.086104 2.280920 3.330422 2.546040 1.742313 12 H 2.178115 1.743037 3.069331 3.782440 2.269222 13 H 4.524427 4.072657 2.412308 4.133679 5.149855 14 H 3.912988 3.479846 3.040166 4.387401 4.202723 15 H 2.758178 4.821117 4.773107 3.038031 2.411382 16 H 3.484213 5.410477 4.496365 2.408174 3.676276 11 12 13 14 15 11 H 0.000000 12 H 2.920751 0.000000 13 H 5.283824 3.678625 0.000000 14 H 4.815222 2.412615 1.824858 0.000000 15 H 3.474784 4.038106 5.580414 4.939604 0.000000 16 H 4.074007 4.950478 5.338463 5.305857 1.824653 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778381 1.085323 0.172379 2 6 0 -1.453150 -0.128346 -0.419255 3 6 0 -2.195876 -0.972116 0.264481 4 6 0 2.250642 -0.924246 0.265231 5 6 0 1.381039 -0.217517 -0.424503 6 6 0 0.786667 1.091988 0.037773 7 1 0 -1.171608 1.971650 -0.316968 8 1 0 -1.324571 -0.272786 -1.478275 9 1 0 1.078705 -0.558663 -1.397765 10 1 0 1.210026 1.347255 1.002037 11 1 0 1.082371 1.876063 -0.653173 12 1 0 -1.040963 1.161170 1.220638 13 1 0 -2.674704 -1.811749 -0.202358 14 1 0 -2.350440 -0.862607 1.322139 15 1 0 2.582582 -0.620906 1.241196 16 1 0 2.662955 -1.839943 -0.114107 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8352434 2.1672533 1.7670484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4841736948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.683477219 A.U. after 13 cycles Convg = 0.2924D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045940 0.000789236 -0.000362421 2 6 -0.000228527 0.002367478 0.000247444 3 6 -0.000173246 -0.000747940 0.000482391 4 6 0.000645003 -0.000056024 0.000488955 5 6 -0.000295086 -0.001129807 -0.001316408 6 6 0.000265984 -0.000685766 -0.000863102 7 1 0.000443713 -0.000231920 -0.000287421 8 1 0.000446493 0.000094300 -0.000110515 9 1 -0.000055369 0.000010246 -0.000028941 10 1 -0.000836091 -0.000175949 -0.000531058 11 1 -0.000350379 0.000122278 0.001370857 12 1 0.000193291 -0.000500989 0.001100412 13 1 0.000052276 -0.000038449 -0.000011123 14 1 -0.000042939 0.000151531 0.000000715 15 1 -0.000108503 -0.000015555 -0.000125489 16 1 0.000089320 0.000047329 -0.000054297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002367478 RMS 0.000603698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002215531 RMS 0.000601434 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 1 2 4 3 5 Trust test= 2.59D-01 RLast= 2.49D-01 DXMaxT set to 2.12D-01 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.425 Quartic linear search produced a step of 0.85032. Iteration 1 RMS(Cart)= 0.04591093 RMS(Int)= 0.00075834 Iteration 2 RMS(Cart)= 0.00137949 RMS(Int)= 0.00004468 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00004468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85238 0.00070 -0.00219 0.00000 -0.00219 2.85020 R2 2.96846 0.00222 -0.01150 0.00000 -0.01150 2.95695 R3 2.05248 -0.00027 0.00140 0.00000 0.00140 2.05388 R4 2.04715 -0.00013 0.00026 0.00000 0.00026 2.04741 R5 2.48633 0.00015 -0.00016 0.00000 -0.00016 2.48616 R6 2.03435 -0.00045 0.00159 0.00000 0.00159 2.03593 R7 2.02844 -0.00002 0.00017 0.00000 0.00017 2.02861 R8 2.03049 -0.00005 -0.00007 0.00000 -0.00007 2.03042 R9 2.48656 0.00022 -0.00019 0.00000 -0.00019 2.48636 R10 2.03065 0.00002 -0.00007 0.00000 -0.00007 2.03058 R11 2.02862 -0.00010 0.00044 0.00000 0.00044 2.02906 R12 2.85454 0.00003 -0.00015 0.00000 -0.00015 2.85438 R13 2.03093 0.00002 -0.00121 0.00000 -0.00121 2.02971 R14 2.04772 -0.00009 0.00088 0.00000 0.00088 2.04860 R15 2.05244 -0.00037 0.00128 0.00000 0.00128 2.05372 A1 1.99898 0.00210 -0.01257 0.00000 -0.01257 1.98641 A2 1.89411 -0.00094 0.00491 0.00000 0.00495 1.89905 A3 1.90416 -0.00070 0.00203 0.00000 0.00197 1.90613 A4 1.89509 -0.00038 0.00531 0.00000 0.00534 1.90043 A5 1.90087 -0.00058 0.00090 0.00000 0.00086 1.90174 A6 1.86615 0.00040 0.00024 0.00000 0.00021 1.86636 A7 2.17040 0.00060 -0.00268 0.00000 -0.00269 2.16772 A8 2.02648 -0.00022 0.00082 0.00000 0.00081 2.02729 A9 2.08587 -0.00037 0.00201 0.00000 0.00201 2.08787 A10 2.12638 0.00008 0.00011 0.00000 0.00009 2.12648 A11 2.12631 -0.00004 -0.00048 0.00000 -0.00049 2.12582 A12 2.03047 -0.00003 0.00035 0.00000 0.00034 2.03081 A13 2.12776 -0.00007 0.00117 0.00000 0.00116 2.12892 A14 2.12557 0.00008 -0.00106 0.00000 -0.00107 2.12450 A15 2.02984 0.00000 -0.00013 0.00000 -0.00014 2.02970 A16 2.17152 -0.00024 0.00160 0.00000 0.00159 2.17311 A17 2.08303 0.00015 -0.00177 0.00000 -0.00178 2.08125 A18 2.02821 0.00010 0.00030 0.00000 0.00030 2.02850 A19 1.99827 0.00181 -0.01366 0.00000 -0.01371 1.98456 A20 1.89020 0.00016 -0.00660 0.00000 -0.00668 1.88352 A21 1.90587 -0.00078 0.01284 0.00000 0.01293 1.91880 A22 1.89950 -0.00123 0.00352 0.00000 0.00329 1.90278 A23 1.90076 -0.00037 0.00547 0.00000 0.00556 1.90632 A24 1.86468 0.00032 -0.00085 0.00000 -0.00082 1.86386 D1 2.09416 -0.00035 -0.00016 0.00000 -0.00015 2.09402 D2 -1.07941 -0.00012 0.00520 0.00000 0.00521 -1.07420 D3 -2.06864 -0.00012 0.00192 0.00000 0.00191 -2.06673 D4 1.04097 0.00012 0.00728 0.00000 0.00726 1.04823 D5 -0.04125 -0.00053 0.00597 0.00000 0.00597 -0.03527 D6 3.06837 -0.00030 0.01133 0.00000 0.01133 3.07969 D7 -0.18826 -0.00091 -0.07224 0.00000 -0.07217 -0.26043 D8 -2.31095 -0.00066 -0.06246 0.00000 -0.06256 -2.37351 D9 1.94781 -0.00071 -0.06479 0.00000 -0.06482 1.88299 D10 -2.30810 -0.00084 -0.07409 0.00000 -0.07400 -2.38210 D11 1.85239 -0.00059 -0.06432 0.00000 -0.06438 1.78801 D12 -0.17203 -0.00064 -0.06665 0.00000 -0.06665 -0.23868 D13 1.94893 -0.00080 -0.07774 0.00000 -0.07765 1.87129 D14 -0.17376 -0.00055 -0.06796 0.00000 -0.06803 -0.24179 D15 -2.19818 -0.00060 -0.07029 0.00000 -0.07030 -2.26848 D16 3.11813 0.00015 0.00260 0.00000 0.00261 3.12074 D17 -0.03151 0.00025 -0.00381 0.00000 -0.00380 -0.03532 D18 0.00954 -0.00009 -0.00290 0.00000 -0.00290 0.00664 D19 -3.14010 0.00001 -0.00931 0.00000 -0.00931 3.13377 D20 0.03133 -0.00027 0.00568 0.00000 0.00568 0.03702 D21 3.13996 -0.00001 0.01044 0.00000 0.01043 -3.13279 D22 -3.11737 -0.00017 -0.00075 0.00000 -0.00074 -3.11812 D23 -0.00875 0.00009 0.00401 0.00000 0.00401 -0.00474 D24 -2.09680 0.00013 0.00320 0.00000 0.00320 -2.09360 D25 0.02079 0.00066 -0.01210 0.00000 -0.01212 0.00867 D26 2.04755 0.00017 -0.00823 0.00000 -0.00821 2.03934 D27 1.07682 -0.00012 -0.00138 0.00000 -0.00138 1.07544 D28 -3.08877 0.00040 -0.01668 0.00000 -0.01671 -3.10548 D29 -1.06202 -0.00009 -0.01281 0.00000 -0.01280 -1.07481 Item Value Threshold Converged? Maximum Force 0.002216 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.128676 0.001800 NO RMS Displacement 0.045776 0.001200 NO Predicted change in Energy=-2.671207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060776 -0.036100 -0.021163 2 6 0 -0.035769 0.053921 1.481309 3 6 0 1.000913 0.038645 2.291193 4 6 0 -0.629962 -3.568726 0.361114 5 6 0 -1.050047 -2.322232 0.391414 6 6 0 -0.683829 -1.270710 -0.629234 7 1 0 -0.351676 0.871634 -0.453802 8 1 0 -1.027734 0.160711 1.887909 9 1 0 -1.719918 -2.013049 1.172004 10 1 0 -0.037316 -1.714740 -1.377611 11 1 0 -1.582973 -0.944134 -1.144973 12 1 0 1.104318 -0.077247 -0.309555 13 1 0 0.889400 0.124018 3.355461 14 1 0 2.004531 -0.073124 1.924170 15 1 0 0.046539 -3.923037 -0.394823 16 1 0 -0.935839 -4.285730 1.099519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508259 0.000000 3 C 2.497285 1.315619 0.000000 4 C 3.619765 3.838160 4.404326 0.000000 5 C 2.574985 2.804057 3.659145 1.315726 0.000000 6 C 1.564752 2.574689 3.616858 2.502912 1.510475 7 H 1.086865 2.124407 3.171492 4.523089 3.376817 8 H 2.206387 1.077369 2.071943 4.049448 2.899139 9 H 2.915964 2.684100 3.586775 2.065352 1.074079 10 H 2.160418 3.361784 4.196714 2.609916 2.126998 11 H 2.188466 3.207384 4.410165 3.172540 2.131584 12 H 1.083441 2.127016 2.605382 3.955749 3.189452 13 H 3.480494 2.091242 1.073494 4.991085 4.304784 14 H 2.750250 2.091672 1.074452 4.647896 4.091244 15 H 3.904882 4.398050 4.880619 1.074538 2.093620 16 H 4.506498 4.448422 4.885828 1.073730 2.090402 6 7 8 9 10 6 C 0.000000 7 H 2.175027 0.000000 8 H 2.916033 2.538913 0.000000 9 H 2.206583 3.582838 2.390998 0.000000 10 H 1.084071 2.764340 3.893825 3.069313 0.000000 11 H 1.086783 2.300179 3.275263 2.555331 1.742701 12 H 2.173481 1.743875 3.071013 3.730772 2.263947 13 H 4.505342 4.075497 2.414634 4.017845 5.161570 14 H 3.896328 3.478366 3.041485 4.266215 4.214951 15 H 2.761018 4.811541 4.800201 3.037001 2.418570 16 H 3.484600 5.417791 4.516729 2.405226 3.681509 11 12 13 14 15 11 H 0.000000 12 H 2.944647 0.000000 13 H 5.244757 3.676825 0.000000 14 H 4.800884 2.408305 1.825096 0.000000 15 H 3.477340 3.989519 5.581550 4.902376 0.000000 16 H 4.077106 4.884574 5.278886 5.203064 1.824739 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771594 1.087470 0.199084 2 6 0 -1.450228 -0.110743 -0.416211 3 6 0 -2.163887 -0.984778 0.260257 4 6 0 2.239960 -0.919853 0.261524 5 6 0 1.351239 -0.231102 -0.421800 6 6 0 0.781858 1.099084 0.011728 7 1 0 -1.185979 1.989996 -0.242511 8 1 0 -1.346643 -0.219363 -1.483073 9 1 0 1.009764 -0.607883 -1.367884 10 1 0 1.229679 1.383905 0.957002 11 1 0 1.062335 1.860951 -0.710760 12 1 0 -0.998751 1.121206 1.257906 13 1 0 -2.646586 -1.814711 -0.219955 14 1 0 -2.284496 -0.914037 1.325572 15 1 0 2.605802 -0.588090 1.215843 16 1 0 2.630794 -1.852437 -0.099633 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7984771 2.2076530 1.7892928 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0837767122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.683744188 A.U. after 11 cycles Convg = 0.4180D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113000 0.002260158 -0.000300726 2 6 0.000276911 0.004169751 0.000893128 3 6 -0.000502867 -0.001076186 0.001036041 4 6 0.001089627 -0.000188701 0.000779136 5 6 -0.000731306 -0.002471740 -0.002361993 6 6 0.000765559 -0.002228567 -0.002054384 7 1 0.000513755 -0.000659464 -0.000049355 8 1 0.001037578 0.000520613 -0.000288182 9 1 -0.000592083 -0.000025980 -0.000244146 10 1 -0.001707710 -0.000798546 -0.000647556 11 1 -0.000066481 0.000536244 0.002372411 12 1 0.000151677 -0.000516688 0.001471964 13 1 0.000113586 -0.000082473 -0.000035319 14 1 -0.000023005 0.000533622 -0.000004577 15 1 -0.000447469 -0.000087602 -0.000434187 16 1 0.000235227 0.000115557 -0.000132256 ------------------------------------------------------------------- Cartesian Forces: Max 0.004169751 RMS 0.001167845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006181495 RMS 0.001569978 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 4 3 5 6 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.04565745 RMS(Int)= 0.00076398 Iteration 2 RMS(Cart)= 0.00141329 RMS(Int)= 0.00004105 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00004105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85020 0.00178 -0.00219 0.00000 -0.00219 2.84801 R2 2.95695 0.00581 -0.01150 0.00000 -0.01150 2.94545 R3 2.05388 -0.00073 0.00140 0.00000 0.00140 2.05528 R4 2.04741 -0.00023 0.00026 0.00000 0.00026 2.04766 R5 2.48616 0.00030 -0.00016 0.00000 -0.00016 2.48600 R6 2.03593 -0.00101 0.00159 0.00000 0.00159 2.03752 R7 2.02861 -0.00005 0.00017 0.00000 0.00017 2.02878 R8 2.03042 -0.00008 -0.00007 0.00000 -0.00007 2.03035 R9 2.48636 0.00043 -0.00019 0.00000 -0.00019 2.48617 R10 2.03058 0.00005 -0.00007 0.00000 -0.00007 2.03052 R11 2.02906 -0.00024 0.00044 0.00000 0.00044 2.02949 R12 2.85438 0.00034 -0.00015 0.00000 -0.00015 2.85423 R13 2.02971 0.00018 -0.00121 0.00000 -0.00121 2.02850 R14 2.04860 -0.00024 0.00088 0.00000 0.00088 2.04948 R15 2.05372 -0.00091 0.00128 0.00000 0.00128 2.05501 A1 1.98641 0.00618 -0.01257 0.00000 -0.01257 1.97383 A2 1.89905 -0.00251 0.00495 0.00000 0.00498 1.90403 A3 1.90613 -0.00184 0.00197 0.00000 0.00192 1.90804 A4 1.90043 -0.00153 0.00534 0.00000 0.00537 1.90580 A5 1.90174 -0.00157 0.00086 0.00000 0.00082 1.90256 A6 1.86636 0.00101 0.00021 0.00000 0.00018 1.86653 A7 2.16772 0.00139 -0.00269 0.00000 -0.00269 2.16502 A8 2.02729 -0.00055 0.00081 0.00000 0.00080 2.02810 A9 2.08787 -0.00084 0.00201 0.00000 0.00200 2.08987 A10 2.12648 0.00015 0.00009 0.00000 0.00008 2.12656 A11 2.12582 -0.00006 -0.00049 0.00000 -0.00050 2.12531 A12 2.03081 -0.00009 0.00034 0.00000 0.00033 2.03114 A13 2.12892 -0.00020 0.00116 0.00000 0.00114 2.13006 A14 2.12450 0.00021 -0.00107 0.00000 -0.00108 2.12342 A15 2.02970 -0.00001 -0.00014 0.00000 -0.00015 2.02954 A16 2.17311 -0.00062 0.00159 0.00000 0.00159 2.17470 A17 2.08125 0.00040 -0.00178 0.00000 -0.00178 2.07947 A18 2.02850 0.00022 0.00030 0.00000 0.00029 2.02879 A19 1.98456 0.00581 -0.01371 0.00000 -0.01375 1.97081 A20 1.88352 0.00016 -0.00668 0.00000 -0.00675 1.87677 A21 1.91880 -0.00269 0.01293 0.00000 0.01301 1.93181 A22 1.90278 -0.00317 0.00329 0.00000 0.00307 1.90585 A23 1.90632 -0.00127 0.00556 0.00000 0.00564 1.91196 A24 1.86386 0.00090 -0.00082 0.00000 -0.00080 1.86306 D1 2.09402 -0.00014 -0.00015 0.00000 -0.00013 2.09389 D2 -1.07420 -0.00006 0.00521 0.00000 0.00522 -1.06898 D3 -2.06673 0.00022 0.00191 0.00000 0.00189 -2.06484 D4 1.04823 0.00030 0.00726 0.00000 0.00725 1.05548 D5 -0.03527 -0.00100 0.00597 0.00000 0.00598 -0.02930 D6 3.07969 -0.00091 0.01133 0.00000 0.01133 3.09102 D7 -0.26043 -0.00149 -0.07217 0.00000 -0.07211 -0.33254 D8 -2.37351 -0.00132 -0.06256 0.00000 -0.06264 -2.43615 D9 1.88299 -0.00103 -0.06482 0.00000 -0.06485 1.81814 D10 -2.38210 -0.00131 -0.07400 0.00000 -0.07391 -2.45600 D11 1.78801 -0.00114 -0.06438 0.00000 -0.06444 1.72357 D12 -0.23868 -0.00085 -0.06665 0.00000 -0.06664 -0.30532 D13 1.87129 -0.00080 -0.07765 0.00000 -0.07756 1.79373 D14 -0.24179 -0.00063 -0.06803 0.00000 -0.06810 -0.30988 D15 -2.26848 -0.00034 -0.07030 0.00000 -0.07030 -2.33878 D16 3.12074 0.00011 0.00261 0.00000 0.00261 3.12335 D17 -0.03532 0.00050 -0.00380 0.00000 -0.00380 -0.03912 D18 0.00664 0.00002 -0.00290 0.00000 -0.00290 0.00374 D19 3.13377 0.00041 -0.00931 0.00000 -0.00931 3.12446 D20 0.03702 -0.00060 0.00568 0.00000 0.00568 0.04270 D21 -3.13279 -0.00047 0.01043 0.00000 0.01043 -3.12236 D22 -3.11812 -0.00018 -0.00074 0.00000 -0.00074 -3.11885 D23 -0.00474 -0.00006 0.00401 0.00000 0.00401 -0.00073 D24 -2.09360 -0.00039 0.00320 0.00000 0.00321 -2.09039 D25 0.00867 0.00138 -0.01212 0.00000 -0.01214 -0.00347 D26 2.03934 -0.00003 -0.00821 0.00000 -0.00819 2.03114 D27 1.07544 -0.00052 -0.00138 0.00000 -0.00138 1.07406 D28 -3.10548 0.00125 -0.01671 0.00000 -0.01673 -3.12221 D29 -1.07481 -0.00016 -0.01280 0.00000 -0.01278 -1.08759 Item Value Threshold Converged? Maximum Force 0.006181 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.132528 0.001800 NO RMS Displacement 0.045529 0.001200 NO Predicted change in Energy=-1.913819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072410 -0.043468 -0.032710 2 6 0 -0.050799 0.063649 1.465523 3 6 0 0.970681 0.021456 2.293426 4 6 0 -0.607581 -3.560352 0.357116 5 6 0 -1.022390 -2.312922 0.409245 6 6 0 -0.703236 -1.259013 -0.624536 7 1 0 -0.298471 0.872687 -0.486576 8 1 0 -1.047622 0.201820 1.852545 9 1 0 -1.649788 -2.004224 1.223705 10 1 0 -0.083330 -1.696050 -1.399738 11 1 0 -1.621803 -0.931224 -1.105540 12 1 0 1.118776 -0.127836 -0.301296 13 1 0 0.843644 0.117802 3.355104 14 1 0 1.975566 -0.130257 1.944770 15 1 0 0.035657 -3.914940 -0.427148 16 1 0 -0.880299 -4.277026 1.109044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507102 0.000000 3 C 2.494397 1.315532 0.000000 4 C 3.603169 3.830399 4.366870 0.000000 5 C 2.558190 2.776293 3.601637 1.315623 0.000000 6 C 1.558665 2.558018 3.599459 2.503788 1.510393 7 H 1.087606 2.127574 3.172341 4.523184 3.387427 8 H 2.206542 1.078208 2.073753 4.072332 2.899601 9 H 2.896396 2.625136 3.480594 2.063663 1.073437 10 H 2.150359 3.362635 4.207163 2.614766 2.129504 11 H 2.193042 3.173041 4.379674 3.174953 2.136109 12 H 1.083577 2.127492 2.603229 3.898202 3.140711 13 H 3.478232 2.091286 1.073583 4.962137 4.250717 14 H 2.745899 2.091275 1.074417 4.578083 4.013677 15 H 3.891686 4.406681 4.875551 1.074503 2.094153 16 H 4.487123 4.433577 4.827612 1.073961 2.089883 6 7 8 9 10 6 C 0.000000 7 H 2.174169 0.000000 8 H 2.896303 2.546129 0.000000 9 H 2.206194 3.609395 2.371640 0.000000 10 H 1.084538 2.734695 3.887044 3.071028 0.000000 11 H 1.087463 2.321297 3.219277 2.564663 1.743104 12 H 2.168819 1.744696 3.072619 3.675786 2.260736 13 H 4.486201 4.078330 2.416946 3.906797 5.172800 14 H 3.879614 3.476863 3.042769 4.144258 4.228059 15 H 2.763850 4.799639 4.828893 3.035930 2.425605 16 H 3.484976 5.422552 4.543221 2.402268 3.686541 11 12 13 14 15 11 H 0.000000 12 H 2.966988 0.000000 13 H 5.203483 3.674955 0.000000 14 H 4.784036 2.403935 1.825328 0.000000 15 H 3.479935 3.940956 5.587600 4.869606 0.000000 16 H 4.080270 4.816756 5.227933 5.103930 1.824820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763794 1.087817 0.226313 2 6 0 -1.449166 -0.092837 -0.412183 3 6 0 -2.134309 -0.996139 0.255087 4 6 0 2.231793 -0.914267 0.256955 5 6 0 1.322993 -0.244167 -0.418258 6 6 0 0.776036 1.104628 -0.014678 7 1 0 -1.197065 2.005282 -0.165378 8 1 0 -1.372012 -0.165026 -1.485202 9 1 0 0.943441 -0.655495 -1.334237 10 1 0 1.247988 1.418713 0.909894 11 1 0 1.038950 1.843957 -0.767569 12 1 0 -0.954000 1.079035 1.293029 13 1 0 -2.622700 -1.815062 -0.238290 14 1 0 -2.219521 -0.964564 1.325654 15 1 0 2.630836 -0.554659 1.187548 16 1 0 2.602767 -1.862388 -0.084861 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7732439 2.2450344 1.8101321 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6654100793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.683932739 A.U. after 11 cycles Convg = 0.4278D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296715 0.003813488 -0.000137431 2 6 0.000935335 0.006032240 0.001552245 3 6 -0.000862729 -0.001349596 0.001601628 4 6 0.001590437 -0.000330094 0.001027613 5 6 -0.001335660 -0.003808717 -0.003362592 6 6 0.001406554 -0.003863066 -0.003407646 7 1 0.000497941 -0.001077616 0.000217399 8 1 0.001603354 0.000859976 -0.000470621 9 1 -0.001139993 -0.000068714 -0.000399465 10 1 -0.002558160 -0.001432487 -0.000732216 11 1 0.000320589 0.001002213 0.003345553 12 1 0.000075899 -0.000584845 0.001767477 13 1 0.000173656 -0.000129355 -0.000051896 14 1 0.000026941 0.000915563 -0.000015381 15 1 -0.000808102 -0.000160649 -0.000711467 16 1 0.000370653 0.000181659 -0.000223202 ------------------------------------------------------------------- Cartesian Forces: Max 0.006032240 RMS 0.001784823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010366278 RMS 0.002579650 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 4 5 6 7 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.665 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.04541980 RMS(Int)= 0.00076881 Iteration 2 RMS(Cart)= 0.00144387 RMS(Int)= 0.00004103 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00004103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84801 0.00290 -0.00219 0.00000 -0.00219 2.84582 R2 2.94545 0.00938 -0.01150 0.00000 -0.01150 2.93395 R3 2.05528 -0.00117 0.00140 0.00000 0.00140 2.05668 R4 2.04766 -0.00032 0.00026 0.00000 0.00026 2.04792 R5 2.48600 0.00047 -0.00016 0.00000 -0.00016 2.48583 R6 2.03752 -0.00154 0.00159 0.00000 0.00159 2.03910 R7 2.02878 -0.00008 0.00017 0.00000 0.00017 2.02895 R8 2.03035 -0.00010 -0.00007 0.00000 -0.00007 2.03029 R9 2.48617 0.00065 -0.00019 0.00000 -0.00019 2.48597 R10 2.03052 0.00009 -0.00007 0.00000 -0.00007 2.03045 R11 2.02949 -0.00037 0.00044 0.00000 0.00044 2.02993 R12 2.85423 0.00069 -0.00015 0.00000 -0.00015 2.85408 R13 2.02850 0.00034 -0.00121 0.00000 -0.00121 2.02729 R14 2.04948 -0.00036 0.00088 0.00000 0.00088 2.05036 R15 2.05501 -0.00145 0.00128 0.00000 0.00128 2.05629 A1 1.97383 0.01037 -0.01257 0.00000 -0.01258 1.96125 A2 1.90403 -0.00414 0.00498 0.00000 0.00501 1.90904 A3 1.90804 -0.00291 0.00192 0.00000 0.00186 1.90991 A4 1.90580 -0.00275 0.00537 0.00000 0.00540 1.91120 A5 1.90256 -0.00265 0.00082 0.00000 0.00078 1.90334 A6 1.86653 0.00166 0.00018 0.00000 0.00015 1.86669 A7 2.16502 0.00224 -0.00269 0.00000 -0.00270 2.16232 A8 2.02810 -0.00095 0.00080 0.00000 0.00080 2.02889 A9 2.08987 -0.00129 0.00200 0.00000 0.00199 2.09186 A10 2.12656 0.00022 0.00008 0.00000 0.00007 2.12663 A11 2.12531 -0.00006 -0.00050 0.00000 -0.00051 2.12480 A12 2.03114 -0.00014 0.00033 0.00000 0.00032 2.03145 A13 2.13006 -0.00031 0.00114 0.00000 0.00113 2.13120 A14 2.12342 0.00034 -0.00108 0.00000 -0.00109 2.12233 A15 2.02954 -0.00002 -0.00015 0.00000 -0.00016 2.02938 A16 2.17470 -0.00103 0.00159 0.00000 0.00158 2.17628 A17 2.07947 0.00066 -0.00178 0.00000 -0.00179 2.07768 A18 2.02879 0.00037 0.00029 0.00000 0.00028 2.02908 A19 1.97081 0.00984 -0.01375 0.00000 -0.01379 1.95702 A20 1.87677 0.00016 -0.00675 0.00000 -0.00683 1.86994 A21 1.93181 -0.00469 0.01301 0.00000 0.01310 1.94491 A22 1.90585 -0.00505 0.00307 0.00000 0.00285 1.90870 A23 1.91196 -0.00218 0.00564 0.00000 0.00571 1.91767 A24 1.86306 0.00148 -0.00080 0.00000 -0.00077 1.86228 D1 2.09389 0.00009 -0.00013 0.00000 -0.00012 2.09377 D2 -1.06898 0.00003 0.00522 0.00000 0.00523 -1.06375 D3 -2.06484 0.00056 0.00189 0.00000 0.00188 -2.06296 D4 1.05548 0.00050 0.00725 0.00000 0.00723 1.06271 D5 -0.02930 -0.00143 0.00598 0.00000 0.00598 -0.02332 D6 3.09102 -0.00149 0.01133 0.00000 0.01133 3.10235 D7 -0.33254 -0.00212 -0.07211 0.00000 -0.07205 -0.40459 D8 -2.43615 -0.00200 -0.06265 0.00000 -0.06273 -2.49889 D9 1.81814 -0.00134 -0.06485 0.00000 -0.06487 1.75327 D10 -2.45600 -0.00182 -0.07391 0.00000 -0.07382 -2.52982 D11 1.72357 -0.00170 -0.06444 0.00000 -0.06450 1.65907 D12 -0.30532 -0.00104 -0.06664 0.00000 -0.06664 -0.37196 D13 1.79373 -0.00079 -0.07756 0.00000 -0.07747 1.71625 D14 -0.30988 -0.00066 -0.06810 0.00000 -0.06816 -0.37805 D15 -2.33878 0.00000 -0.07030 0.00000 -0.07030 -2.40908 D16 3.12335 0.00006 0.00261 0.00000 0.00261 3.12596 D17 -0.03912 0.00076 -0.00380 0.00000 -0.00380 -0.04292 D18 0.00374 0.00012 -0.00290 0.00000 -0.00291 0.00083 D19 3.12446 0.00081 -0.00931 0.00000 -0.00932 3.11514 D20 0.04270 -0.00093 0.00568 0.00000 0.00569 0.04839 D21 -3.12236 -0.00092 0.01043 0.00000 0.01043 -3.11194 D22 -3.11885 -0.00020 -0.00074 0.00000 -0.00073 -3.11959 D23 -0.00073 -0.00019 0.00401 0.00000 0.00400 0.00327 D24 -2.09039 -0.00093 0.00321 0.00000 0.00321 -2.08718 D25 -0.00347 0.00213 -0.01214 0.00000 -0.01215 -0.01562 D26 2.03114 -0.00021 -0.00819 0.00000 -0.00817 2.02297 D27 1.07406 -0.00094 -0.00138 0.00000 -0.00138 1.07267 D28 -3.12221 0.00212 -0.01673 0.00000 -0.01674 -3.13895 D29 -1.08759 -0.00022 -0.01278 0.00000 -0.01277 -1.10036 Item Value Threshold Converged? Maximum Force 0.010366 0.000450 NO RMS Force 0.002580 0.000300 NO Maximum Displacement 0.135892 0.001800 NO RMS Displacement 0.045303 0.001200 NO Predicted change in Energy=-1.048802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084176 -0.052155 -0.043115 2 6 0 -0.064643 0.074652 1.450084 3 6 0 0.940644 0.007128 2.295799 4 6 0 -0.586420 -3.553189 0.351144 5 6 0 -0.994604 -2.304825 0.425770 6 6 0 -0.722589 -1.247633 -0.617970 7 1 0 -0.244489 0.870103 -0.518422 8 1 0 -1.064968 0.244656 1.817223 9 1 0 -1.577877 -1.997316 1.272008 10 1 0 -0.130431 -1.677216 -1.419245 11 1 0 -1.659058 -0.917929 -1.063364 12 1 0 1.131280 -0.179909 -0.291479 13 1 0 0.798672 0.116107 3.354449 14 1 0 1.944944 -0.184746 1.965855 15 1 0 0.022398 -3.907446 -0.460228 16 1 0 -0.825619 -4.270179 1.114424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505945 0.000000 3 C 2.491500 1.315445 0.000000 4 C 3.586415 3.826376 4.334682 0.000000 5 C 2.541287 2.752446 3.547862 1.315520 0.000000 6 C 1.552577 2.541296 3.582014 2.504657 1.510312 7 H 1.088347 2.130752 3.173186 4.520904 3.396224 8 H 2.206691 1.079047 2.075557 4.099027 2.905332 9 H 2.876737 2.571894 3.377705 2.061970 1.072795 10 H 2.140237 3.362503 4.217318 2.619442 2.131846 11 H 2.197575 3.137642 4.347201 3.177417 2.140678 12 H 1.083713 2.127928 2.601025 3.839592 3.090161 13 H 3.475954 2.091324 1.073672 4.939844 4.201656 14 H 2.741532 2.090872 1.074382 4.512372 3.937961 15 H 3.878281 4.417463 4.874705 1.074468 2.094678 16 H 4.467589 4.423722 4.776054 1.074192 2.089358 6 7 8 9 10 6 C 0.000000 7 H 2.173315 0.000000 8 H 2.876512 2.553352 0.000000 9 H 2.205802 3.633958 2.363636 0.000000 10 H 1.085004 2.704316 3.878361 3.072525 0.000000 11 H 1.088143 2.344147 3.162646 2.574030 1.743522 12 H 2.164131 1.745500 3.074148 3.617594 2.259580 13 H 4.467006 4.081155 2.419245 3.801460 5.183377 14 H 3.862850 3.475335 3.044018 4.022076 4.241881 15 H 2.766675 4.785352 4.858920 3.034818 2.432488 16 H 3.485339 5.424611 4.575473 2.399298 3.691372 11 12 13 14 15 11 H 0.000000 12 H 2.987719 0.000000 13 H 5.160111 3.673016 0.000000 14 H 4.764720 2.399506 1.825553 0.000000 15 H 3.482568 3.892637 5.598512 4.841544 0.000000 16 H 4.083499 4.747244 5.186091 5.009163 1.824894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754955 1.086327 0.253903 2 6 0 -1.449914 -0.074668 -0.407150 3 6 0 -2.107371 -1.006163 0.248947 4 6 0 2.226186 -0.907455 0.251568 5 6 0 1.296497 -0.256715 -0.413871 6 6 0 0.769136 1.108615 -0.041305 7 1 0 -1.204549 2.017391 -0.085924 8 1 0 -1.400386 -0.109880 -1.484485 9 1 0 0.880313 -0.701506 -1.296957 10 1 0 1.264609 1.451678 0.860940 11 1 0 1.012275 1.825129 -0.823319 12 1 0 -0.906997 1.034702 1.325655 13 1 0 -2.603261 -1.812761 -0.257279 14 1 0 -2.156038 -1.014080 1.322197 15 1 0 2.657434 -0.520556 1.156452 16 1 0 2.579128 -1.869757 -0.069827 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7594072 2.2788899 1.8294206 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2258401645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.684031693 A.U. after 11 cycles Convg = 0.4345D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580466 0.005483415 0.000128028 2 6 0.001747978 0.007928669 0.002229535 3 6 -0.001244806 -0.001557960 0.002181789 4 6 0.002144926 -0.000479164 0.001231342 5 6 -0.002128357 -0.005132169 -0.004308982 6 6 0.002172896 -0.005618074 -0.004937509 7 1 0.000396719 -0.001474835 0.000521244 8 1 0.002144738 0.001098926 -0.000658915 9 1 -0.001693363 -0.000106841 -0.000491180 10 1 -0.003384362 -0.002087165 -0.000782999 11 1 0.000815341 0.001508589 0.004279419 12 1 -0.000039162 -0.000693519 0.001981803 13 1 0.000231376 -0.000180017 -0.000060080 14 1 0.000109287 0.001298528 -0.000031819 15 1 -0.001188036 -0.000234040 -0.000956321 16 1 0.000495292 0.000245657 -0.000325357 ------------------------------------------------------------------- Cartesian Forces: Max 0.007928669 RMS 0.002437249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014614460 RMS 0.003603272 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.25889 0.00005 0.00486 0.00640 0.01698 Eigenvalues --- 0.01733 0.03199 0.03203 0.03205 0.03469 Eigenvalues --- 0.04043 0.05383 0.05523 0.08077 0.09314 Eigenvalues --- 0.09568 0.12925 0.15822 0.15988 0.15997 Eigenvalues --- 0.16000 0.16000 0.16004 0.19897 0.21946 Eigenvalues --- 0.22023 0.24108 0.30316 0.31205 0.34337 Eigenvalues --- 0.35359 0.35605 0.35620 0.36179 0.36515 Eigenvalues --- 0.36661 0.36663 0.36799 0.36810 0.62128 Eigenvalues --- 0.62997 0.732641000.000001000.000001000.00000 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=-2.59038850D-01. Quartic linear search produced a step of 0.43402. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.005 Iteration 1 RMS(Cart)= 0.09230854 RMS(Int)= 0.00319938 Iteration 2 RMS(Cart)= 0.00417413 RMS(Int)= 0.00057507 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00057505 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84582 0.00406 -0.00095 -0.01810 -0.01905 2.82677 R2 2.93395 0.01293 -0.00499 0.00483 -0.00016 2.93378 R3 2.05668 -0.00160 0.00061 0.01375 0.01436 2.07103 R4 2.04792 -0.00041 0.00011 0.00099 0.00111 2.04903 R5 2.48583 0.00068 -0.00007 -0.00583 -0.00591 2.47993 R6 2.03910 -0.00204 0.00069 0.00929 0.00998 2.04908 R7 2.02895 -0.00011 0.00007 0.00179 0.00186 2.03081 R8 2.03029 -0.00012 -0.00003 0.00083 0.00080 2.03109 R9 2.48597 0.00090 -0.00008 -0.00650 -0.00659 2.47938 R10 2.03045 0.00013 -0.00003 -0.00093 -0.00096 2.02949 R11 2.02993 -0.00051 0.00019 0.00523 0.00542 2.03535 R12 2.85408 0.00107 -0.00007 0.01610 0.01603 2.87011 R13 2.02729 0.00050 -0.00053 -0.02279 -0.02332 2.00397 R14 2.05036 -0.00044 0.00038 -0.00013 0.00026 2.05062 R15 2.05629 -0.00200 0.00056 0.02006 0.02062 2.07691 A1 1.96125 0.01461 -0.00546 0.05985 0.05419 2.01545 A2 1.90904 -0.00583 0.00217 -0.00042 0.00105 1.91009 A3 1.90991 -0.00392 0.00081 -0.02598 -0.02478 1.88513 A4 1.91120 -0.00403 0.00234 -0.00410 -0.00249 1.90871 A5 1.90334 -0.00377 0.00034 -0.02480 -0.02413 1.87921 A6 1.86669 0.00235 0.00007 -0.00794 -0.00809 1.85860 A7 2.16232 0.00312 -0.00117 -0.03982 -0.04099 2.12133 A8 2.02889 -0.00140 0.00035 0.02418 0.02452 2.05342 A9 2.09186 -0.00172 0.00086 0.01560 0.01646 2.10833 A10 2.12663 0.00029 0.00003 -0.00393 -0.00410 2.12253 A11 2.12480 -0.00006 -0.00022 0.00034 -0.00009 2.12471 A12 2.03145 -0.00020 0.00014 0.00281 0.00274 2.03420 A13 2.13120 -0.00041 0.00049 0.00642 0.00674 2.13794 A14 2.12233 0.00046 -0.00047 -0.00715 -0.00780 2.11453 A15 2.02938 -0.00003 -0.00007 0.00003 -0.00021 2.02917 A16 2.17628 -0.00146 0.00069 0.01125 0.01193 2.18821 A17 2.07768 0.00092 -0.00078 -0.02274 -0.02351 2.05417 A18 2.02908 0.00054 0.00012 0.01140 0.01152 2.04060 A19 1.95702 0.01389 -0.00599 0.06886 0.06203 2.01905 A20 1.86994 0.00019 -0.00296 -0.09094 -0.09305 1.77689 A21 1.94491 -0.00679 0.00568 0.03963 0.04475 1.98965 A22 1.90870 -0.00686 0.00124 0.01448 0.01725 1.92595 A23 1.91767 -0.00311 0.00248 -0.03222 -0.03224 1.88543 A24 1.86228 0.00208 -0.00034 -0.00484 -0.00436 1.85793 D1 2.09377 0.00036 -0.00005 -0.02103 -0.02133 2.07244 D2 -1.06375 0.00017 0.00227 -0.02355 -0.02153 -1.08528 D3 -2.06296 0.00093 0.00082 0.01354 0.01449 -2.04846 D4 1.06271 0.00073 0.00314 0.01102 0.01429 1.07701 D5 -0.02332 -0.00183 0.00259 -0.01116 -0.00845 -0.03177 D6 3.10235 -0.00202 0.00492 -0.01368 -0.00865 3.09370 D7 -0.40459 -0.00278 -0.03127 0.00290 -0.02947 -0.43405 D8 -2.49889 -0.00268 -0.02723 0.00328 -0.02350 -2.52239 D9 1.75327 -0.00163 -0.02816 0.04150 0.01452 1.76779 D10 -2.52982 -0.00234 -0.03204 -0.03387 -0.06724 -2.59706 D11 1.65907 -0.00224 -0.02800 -0.03349 -0.06128 1.59779 D12 -0.37196 -0.00119 -0.02892 0.00473 -0.02325 -0.39522 D13 1.71625 -0.00075 -0.03363 -0.00787 -0.04288 1.67337 D14 -0.37805 -0.00065 -0.02958 -0.00748 -0.03691 -0.41496 D15 -2.40908 0.00040 -0.03051 0.03074 0.00111 -2.40797 D16 3.12596 0.00002 0.00113 0.00100 0.00213 3.12809 D17 -0.04292 0.00102 -0.00165 -0.03455 -0.03619 -0.07911 D18 0.00083 0.00022 -0.00126 0.00356 0.00229 0.00312 D19 3.11514 0.00122 -0.00404 -0.03199 -0.03603 3.07911 D20 0.04839 -0.00126 0.00247 0.04138 0.04383 0.09222 D21 -3.11194 -0.00136 0.00453 0.03576 0.04030 -3.07164 D22 -3.11959 -0.00022 -0.00032 0.00852 0.00819 -3.11140 D23 0.00327 -0.00032 0.00174 0.00290 0.00466 0.00793 D24 -2.08718 -0.00148 0.00139 0.05031 0.05102 -2.03616 D25 -0.01562 0.00292 -0.00527 -0.01063 -0.01570 -0.03132 D26 2.02297 -0.00036 -0.00355 -0.02662 -0.02973 1.99324 D27 1.07267 -0.00139 -0.00060 0.05613 0.05487 1.12754 D28 -3.13895 0.00301 -0.00727 -0.00482 -0.01185 3.13238 D29 -1.10036 -0.00027 -0.00554 -0.02081 -0.02588 -1.12624 Item Value Threshold Converged? Maximum Force 0.014614 0.000450 NO RMS Force 0.003603 0.000300 NO Maximum Displacement 0.262191 0.001800 NO RMS Displacement 0.091186 0.001200 NO Predicted change in Energy=-7.359110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067357 -0.055807 0.004306 2 6 0 -0.062094 0.148972 1.480422 3 6 0 0.978361 0.078815 2.277112 4 6 0 -0.609657 -3.606293 0.305461 5 6 0 -1.045150 -2.372299 0.400514 6 6 0 -0.733520 -1.252165 -0.576689 7 1 0 -0.221977 0.863099 -0.518181 8 1 0 -1.047595 0.373975 1.872753 9 1 0 -1.683080 -2.136062 1.214028 10 1 0 -0.068251 -1.606594 -1.357282 11 1 0 -1.670484 -0.963733 -1.073500 12 1 0 1.115142 -0.220870 -0.220640 13 1 0 0.888654 0.237832 3.336147 14 1 0 1.951092 -0.198453 1.913625 15 1 0 0.088762 -3.915086 -0.449685 16 1 0 -0.896145 -4.355229 1.024541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495864 0.000000 3 C 2.452284 1.312320 0.000000 4 C 3.626982 3.972704 4.470932 0.000000 5 C 2.600152 2.913658 3.691094 1.312034 0.000000 6 C 1.552492 2.577925 3.584162 2.517032 1.518795 7 H 1.095944 2.128369 3.141588 4.561156 3.462573 8 H 2.217865 1.084326 2.086894 4.300085 3.116010 9 H 2.975721 2.814239 3.622029 2.034530 1.060456 10 H 2.068152 3.336857 4.140630 2.656433 2.151856 11 H 2.237428 3.216760 4.396577 3.163861 2.132561 12 H 1.084297 2.101495 2.519382 3.835728 3.111485 13 H 3.444112 2.086991 1.074657 5.119305 4.378392 14 H 2.685946 2.088370 1.074805 4.555985 3.999072 15 H 3.885950 4.501626 4.917119 1.073959 2.094943 16 H 4.522638 4.603401 4.974280 1.077060 2.084137 6 7 8 9 10 6 C 0.000000 7 H 2.177025 0.000000 8 H 2.956812 2.576326 0.000000 9 H 2.211245 3.759034 2.671712 0.000000 10 H 1.085140 2.612873 3.913425 3.082149 0.000000 11 H 1.099053 2.396636 3.295127 2.570466 1.749558 12 H 2.146599 1.746827 3.068154 3.681885 2.147697 13 H 4.490191 4.059593 2.430867 4.092991 5.132820 14 H 3.810395 3.429694 3.053108 4.177436 4.093830 15 H 2.789880 4.788768 5.008101 3.012025 2.485463 16 H 3.495625 5.483197 4.807055 2.362176 3.730079 11 12 13 14 15 11 H 0.000000 12 H 3.006481 0.000000 13 H 5.238122 3.593388 0.000000 14 H 4.756509 2.292249 1.828302 0.000000 15 H 3.492074 3.840983 5.676185 4.781932 0.000000 16 H 4.062466 4.763264 5.442907 5.116250 1.826776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780712 1.032524 0.251153 2 6 0 -1.522559 -0.073143 -0.430590 3 6 0 -2.159512 -0.995433 0.251946 4 6 0 2.309552 -0.866228 0.253745 5 6 0 1.386770 -0.231912 -0.430031 6 6 0 0.745274 1.085234 -0.029595 7 1 0 -1.232804 1.994341 -0.016457 8 1 0 -1.530357 -0.080192 -1.514865 9 1 0 1.072478 -0.659429 -1.348190 10 1 0 1.135458 1.419837 0.926086 11 1 0 1.037902 1.844542 -0.768335 12 1 0 -0.914753 0.916450 1.320854 13 1 0 -2.703008 -1.783260 -0.236755 14 1 0 -2.115420 -1.036185 1.325073 15 1 0 2.639248 -0.536936 1.221347 16 1 0 2.738389 -1.785421 -0.108528 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9794887 2.1323159 1.7629457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6440757029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.681371188 A.U. after 12 cycles Convg = 0.3581D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005228125 0.010640414 -0.003812405 2 6 -0.004630525 0.003947052 0.002035195 3 6 -0.000937156 -0.004000784 0.011518815 4 6 0.006502301 -0.005255213 0.002548898 5 6 0.007791381 0.003707038 -0.008579921 6 6 -0.000072262 -0.007780470 -0.011028414 7 1 0.000568704 -0.005916535 0.002265492 8 1 0.005911735 0.000098301 -0.002292147 9 1 -0.008696019 0.006288059 0.006586764 10 1 -0.008637508 -0.010432982 -0.003022804 11 1 0.008117192 0.004620964 0.008025348 12 1 -0.000674453 0.000170387 0.000868878 13 1 0.001333346 0.000122723 -0.000486968 14 1 0.000132559 0.003313323 0.000062653 15 1 -0.002436587 -0.000725228 -0.002610799 16 1 0.000955417 0.001202953 -0.002078584 ------------------------------------------------------------------- Cartesian Forces: Max 0.011518815 RMS 0.005342688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015863685 RMS 0.004911401 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 9 8 Trust test=-3.62D-01 RLast= 2.34D-01 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00006 0.00475 0.00639 0.01679 0.01724 Eigenvalues --- 0.03200 0.03202 0.03215 0.03339 0.03689 Eigenvalues --- 0.05358 0.05546 0.06342 0.09772 0.10059 Eigenvalues --- 0.13229 0.14721 0.15938 0.15989 0.15999 Eigenvalues --- 0.16000 0.16002 0.16521 0.21776 0.21994 Eigenvalues --- 0.22970 0.24669 0.31032 0.32284 0.35325 Eigenvalues --- 0.35402 0.35614 0.35632 0.36502 0.36661 Eigenvalues --- 0.36662 0.36799 0.36809 0.38368 0.62975 Eigenvalues --- 0.63853 0.754251000.000001000.000001000.00000 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=-2.26990464D-03. Quartic linear search produced a step of -0.85257. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.157 Iteration 1 RMS(Cart)= 0.07947500 RMS(Int)= 0.00268211 Iteration 2 RMS(Cart)= 0.00396925 RMS(Int)= 0.00008659 Iteration 3 RMS(Cart)= 0.00000960 RMS(Int)= 0.00008639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82677 0.01101 0.01624 0.00010 0.01634 2.84311 R2 2.93378 0.00844 0.00014 -0.00160 -0.00146 2.93233 R3 2.07103 -0.00619 -0.01224 0.00019 -0.01205 2.05898 R4 2.04903 -0.00086 -0.00094 -0.00007 -0.00101 2.04802 R5 2.47993 0.00718 0.00503 0.00016 0.00519 2.48512 R6 2.04908 -0.00618 -0.00850 0.00003 -0.00847 2.04061 R7 2.03081 -0.00057 -0.00159 0.00003 -0.00155 2.02925 R8 2.03109 -0.00076 -0.00068 -0.00011 -0.00079 2.03030 R9 2.47938 0.00632 0.00562 0.00018 0.00579 2.48518 R10 2.02949 0.00046 0.00082 0.00000 0.00083 2.03031 R11 2.03535 -0.00248 -0.00462 0.00001 -0.00461 2.03074 R12 2.87011 -0.00735 -0.01367 -0.00045 -0.01412 2.85599 R13 2.00397 0.01168 0.01988 -0.00015 0.01973 2.02370 R14 2.05062 0.00029 -0.00022 0.00024 0.00002 2.05064 R15 2.07691 -0.00934 -0.01758 -0.00002 -0.01760 2.05931 A1 2.01545 -0.00128 -0.04620 -0.00155 -0.04772 1.96773 A2 1.91009 -0.00025 -0.00090 -0.00031 -0.00109 1.90900 A3 1.88513 0.00139 0.02112 0.00005 0.02114 1.90627 A4 1.90871 -0.00100 0.00213 0.00169 0.00388 1.91259 A5 1.87921 0.00111 0.02057 0.00026 0.02078 1.89999 A6 1.85860 0.00021 0.00689 -0.00006 0.00684 1.86544 A7 2.12133 0.01234 0.03495 0.00032 0.03527 2.15660 A8 2.05342 -0.00602 -0.02091 -0.00008 -0.02098 2.03243 A9 2.10833 -0.00632 -0.01404 -0.00023 -0.01426 2.09406 A10 2.12253 0.00145 0.00349 0.00026 0.00379 2.12632 A11 2.12471 -0.00020 0.00007 -0.00028 -0.00018 2.12453 A12 2.03420 -0.00107 -0.00234 -0.00001 -0.00232 2.03188 A13 2.13794 -0.00073 -0.00575 0.00027 -0.00545 2.13248 A14 2.11453 0.00118 0.00665 -0.00019 0.00648 2.12102 A15 2.02917 -0.00029 0.00018 -0.00009 0.00012 2.02928 A16 2.18821 -0.00374 -0.01017 -0.00002 -0.01019 2.17802 A17 2.05417 0.00622 0.02005 -0.00007 0.01998 2.07415 A18 2.04060 -0.00248 -0.00983 0.00010 -0.00973 2.03088 A19 2.01905 -0.00668 -0.05289 -0.00285 -0.05558 1.96347 A20 1.77689 0.01586 0.07933 0.00048 0.07963 1.85652 A21 1.98965 -0.00767 -0.03815 0.00316 -0.03492 1.95473 A22 1.92595 -0.00747 -0.01471 -0.00179 -0.01659 1.90936 A23 1.88543 0.00796 0.02749 0.00146 0.02937 1.91481 A24 1.85793 -0.00198 0.00371 -0.00062 0.00290 1.86083 D1 2.07244 0.00122 0.01818 -0.00364 0.01456 2.08700 D2 -1.08528 0.00133 0.01835 -0.00232 0.01605 -1.06922 D3 -2.04846 -0.00128 -0.01236 -0.00279 -0.01515 -2.06361 D4 1.07701 -0.00116 -0.01219 -0.00147 -0.01366 1.06335 D5 -0.03177 -0.00040 0.00721 -0.00300 0.00419 -0.02758 D6 3.09370 -0.00028 0.00738 -0.00167 0.00569 3.09938 D7 -0.43405 -0.00265 0.02512 -0.03691 -0.01167 -0.44572 D8 -2.52239 -0.00075 0.02004 -0.03357 -0.01353 -2.53592 D9 1.76779 -0.00437 -0.01238 -0.03448 -0.04708 1.72071 D10 -2.59706 -0.00055 0.05733 -0.03672 0.02079 -2.57628 D11 1.59779 0.00135 0.05224 -0.03338 0.01893 1.61672 D12 -0.39522 -0.00227 0.01983 -0.03429 -0.01462 -0.40984 D13 1.67337 -0.00088 0.03656 -0.03766 -0.00095 1.67242 D14 -0.41496 0.00102 0.03147 -0.03433 -0.00281 -0.41777 D15 -2.40797 -0.00259 -0.00095 -0.03524 -0.03636 -2.44433 D16 3.12809 -0.00032 -0.00182 0.00042 -0.00140 3.12669 D17 -0.07911 0.00286 0.03086 -0.00012 0.03074 -0.04837 D18 0.00312 -0.00045 -0.00195 -0.00095 -0.00290 0.00022 D19 3.07911 0.00273 0.03072 -0.00149 0.02923 3.10834 D20 0.09222 -0.00303 -0.03737 0.00056 -0.03681 0.05541 D21 -3.07164 -0.00316 -0.03436 0.00077 -0.03359 -3.10523 D22 -3.11140 0.00019 -0.00698 0.00058 -0.00640 -3.11780 D23 0.00793 0.00005 -0.00397 0.00079 -0.00318 0.00475 D24 -2.03616 -0.00662 -0.04350 0.00112 -0.04234 -2.07850 D25 -0.03132 0.00418 0.01338 -0.00132 0.01208 -0.01924 D26 1.99324 0.00230 0.02534 -0.00220 0.02309 2.01633 D27 1.12754 -0.00658 -0.04678 0.00091 -0.04583 1.08171 D28 3.13238 0.00422 0.01010 -0.00153 0.00859 3.14097 D29 -1.12624 0.00234 0.02206 -0.00241 0.01960 -1.10665 Item Value Threshold Converged? Maximum Force 0.015864 0.000450 NO RMS Force 0.004911 0.000300 NO Maximum Displacement 0.225996 0.001800 NO RMS Displacement 0.081645 0.001200 NO Predicted change in Energy=-3.123932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088473 -0.058049 -0.038508 2 6 0 -0.067365 0.098288 1.449721 3 6 0 0.934419 0.018914 2.297972 4 6 0 -0.582541 -3.563962 0.334718 5 6 0 -0.990797 -2.317320 0.427980 6 6 0 -0.732971 -1.245820 -0.606193 7 1 0 -0.214341 0.864625 -0.532607 8 1 0 -1.065234 0.298861 1.810400 9 1 0 -1.563488 -2.023982 1.284017 10 1 0 -0.146589 -1.662643 -1.418577 11 1 0 -1.677677 -0.918537 -1.039723 12 1 0 1.135215 -0.211965 -0.273425 13 1 0 0.793421 0.148410 3.354605 14 1 0 1.932895 -0.209066 1.973354 15 1 0 0.022399 -3.908288 -0.483703 16 1 0 -0.814404 -4.289363 1.092904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504511 0.000000 3 C 2.486099 1.315067 0.000000 4 C 3.589009 3.862734 4.358042 0.000000 5 C 2.546909 2.780619 3.558274 1.315100 0.000000 6 C 1.551720 2.544885 3.579653 2.506337 1.511325 7 H 1.089567 2.130376 3.169709 4.527715 3.413267 8 H 2.208367 1.079843 2.077188 4.163176 2.959904 9 H 2.888415 2.601898 3.382465 2.057903 1.070897 10 H 2.129452 3.366644 4.220065 2.622806 2.133323 11 H 2.205030 3.134385 4.340745 3.175954 2.140690 12 H 1.083764 2.124074 2.589538 3.815285 3.073177 13 H 3.471713 2.090944 1.073835 4.979427 4.222368 14 H 2.733549 2.090383 1.074387 4.501986 3.921848 15 H 3.876456 4.449589 4.898205 1.074396 2.094973 16 H 4.472057 4.465071 4.803313 1.074622 2.088585 6 7 8 9 10 6 C 0.000000 7 H 2.174481 0.000000 8 H 2.887276 2.556128 0.000000 9 H 2.206397 3.669383 2.433298 0.000000 10 H 1.085151 2.678921 3.888149 3.072814 0.000000 11 H 1.089740 2.361818 3.159169 2.575814 1.743977 12 H 2.160950 1.745715 3.073312 3.604446 2.249191 13 H 4.467848 4.079089 2.421116 3.815972 5.191031 14 H 3.851722 3.470342 3.045213 3.999226 4.235840 15 H 2.770257 4.779031 4.913854 3.031581 2.438334 16 H 3.486648 5.437458 4.650754 2.393658 3.695020 11 12 13 14 15 11 H 0.000000 12 H 2.999803 0.000000 13 H 5.153137 3.661870 0.000000 14 H 4.755861 2.384180 1.825937 0.000000 15 H 3.483968 3.865926 5.637720 4.834395 0.000000 16 H 4.081152 4.721550 5.233948 4.997166 1.825143 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754613 1.075123 0.267169 2 6 0 -1.469623 -0.064180 -0.406850 3 6 0 -2.111390 -1.008003 0.246401 4 6 0 2.245189 -0.895118 0.249217 5 6 0 1.304053 -0.260393 -0.414766 6 6 0 0.763531 1.103711 -0.052606 7 1 0 -1.209547 2.017529 -0.036248 8 1 0 -1.448709 -0.073765 -1.486448 9 1 0 0.888922 -0.719719 -1.288554 10 1 0 1.258409 1.460904 0.844647 11 1 0 1.000769 1.814885 -0.843481 12 1 0 -0.885225 0.993595 1.339941 13 1 0 -2.624061 -1.801673 -0.263873 14 1 0 -2.125076 -1.042748 1.320138 15 1 0 2.675705 -0.499490 1.150583 16 1 0 2.605939 -1.856358 -0.068101 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8049018 2.2542798 1.8190363 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0028169243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.684500643 A.U. after 12 cycles Convg = 0.2894D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001296256 0.006284794 -0.000257542 2 6 0.000860616 0.007226543 0.002153346 3 6 -0.001375413 -0.001955807 0.003410162 4 6 0.002815599 -0.001096467 0.001395211 5 6 -0.000957444 -0.003923100 -0.004945248 6 6 0.002227299 -0.006159419 -0.006026398 7 1 0.000287706 -0.002289319 0.000657503 8 1 0.002564290 0.000839673 -0.000914414 9 1 -0.002564165 0.001041294 0.000721270 10 1 -0.004130279 -0.002973784 -0.001052203 11 1 0.002011091 0.002140790 0.005023544 12 1 -0.000121082 -0.000730910 0.001771587 13 1 0.000364616 -0.000151234 -0.000130334 14 1 0.000189595 0.001651828 -0.000034010 15 1 -0.001451979 -0.000295536 -0.001187642 16 1 0.000575806 0.000390654 -0.000584833 ------------------------------------------------------------------- Cartesian Forces: Max 0.007226543 RMS 0.002666269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011672187 RMS 0.003212414 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 9 8 10 Trust test= 1.50D+00 RLast= 1.24D-01 DXMaxT set to 1.50D-01 Maximum step size ( 0.150) exceeded in linear search. -- Step size scaled by 0.606 Quartic linear search produced a step of 1.21215. Iteration 1 RMS(Cart)= 0.03159037 RMS(Int)= 0.00041698 Iteration 2 RMS(Cart)= 0.00054897 RMS(Int)= 0.00003853 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84311 0.00496 -0.00328 0.00000 -0.00328 2.83983 R2 2.93233 0.01154 -0.00196 0.00000 -0.00196 2.93036 R3 2.05898 -0.00232 0.00280 0.00000 0.00280 2.06178 R4 2.04802 -0.00040 0.00012 0.00000 0.00012 2.04814 R5 2.48512 0.00150 -0.00087 0.00000 -0.00087 2.48425 R6 2.04061 -0.00252 0.00182 0.00000 0.00182 2.04243 R7 2.02925 -0.00019 0.00037 0.00000 0.00037 2.02963 R8 2.03030 -0.00016 0.00001 0.00000 0.00001 2.03031 R9 2.48518 0.00158 -0.00096 0.00000 -0.00096 2.48421 R10 2.03031 0.00018 -0.00017 0.00000 -0.00017 2.03015 R11 2.03074 -0.00080 0.00099 0.00000 0.00099 2.03173 R12 2.85599 -0.00013 0.00232 0.00000 0.00232 2.85831 R13 2.02370 0.00223 -0.00435 0.00000 -0.00435 2.01935 R14 2.05064 -0.00030 0.00034 0.00000 0.00034 2.05098 R15 2.05931 -0.00310 0.00366 0.00000 0.00366 2.06297 A1 1.96773 0.01167 0.00785 0.00000 0.00783 1.97556 A2 1.90900 -0.00476 -0.00005 0.00000 -0.00010 1.90890 A3 1.90627 -0.00284 -0.00441 0.00000 -0.00439 1.90187 A4 1.91259 -0.00366 0.00169 0.00000 0.00165 1.91424 A5 1.89999 -0.00291 -0.00406 0.00000 -0.00404 1.89595 A6 1.86544 0.00203 -0.00151 0.00000 -0.00152 1.86392 A7 2.15660 0.00442 -0.00694 0.00000 -0.00694 2.14966 A8 2.03243 -0.00215 0.00429 0.00000 0.00429 2.03672 A9 2.09406 -0.00227 0.00267 0.00000 0.00267 2.09673 A10 2.12632 0.00041 -0.00038 0.00000 -0.00039 2.12593 A11 2.12453 -0.00006 -0.00032 0.00000 -0.00034 2.12420 A12 2.03188 -0.00032 0.00052 0.00000 0.00050 2.03238 A13 2.13248 -0.00049 0.00156 0.00000 0.00155 2.13403 A14 2.12102 0.00058 -0.00159 0.00000 -0.00160 2.11941 A15 2.02928 -0.00006 -0.00012 0.00000 -0.00013 2.02916 A16 2.17802 -0.00176 0.00210 0.00000 0.00210 2.18012 A17 2.07415 0.00176 -0.00429 0.00000 -0.00429 2.06986 A18 2.03088 0.00000 0.00218 0.00000 0.00218 2.03305 A19 1.96347 0.01037 0.00782 0.00000 0.00774 1.97121 A20 1.85652 0.00255 -0.01627 0.00000 -0.01620 1.84031 A21 1.95473 -0.00709 0.01191 0.00000 0.01188 1.96661 A22 1.90936 -0.00644 0.00080 0.00000 0.00084 1.91020 A23 1.91481 -0.00139 -0.00347 0.00000 -0.00366 1.91114 A24 1.86083 0.00154 -0.00176 0.00000 -0.00168 1.85915 D1 2.08700 0.00059 -0.00820 0.00000 -0.00821 2.07878 D2 -1.06922 0.00048 -0.00664 0.00000 -0.00664 -1.07587 D3 -2.06361 0.00043 -0.00080 0.00000 -0.00079 -2.06441 D4 1.06335 0.00032 0.00077 0.00000 0.00077 1.06413 D5 -0.02758 -0.00144 -0.00516 0.00000 -0.00516 -0.03274 D6 3.09938 -0.00155 -0.00360 0.00000 -0.00359 3.09580 D7 -0.44572 -0.00278 -0.04987 0.00000 -0.04992 -0.49564 D8 -2.53592 -0.00250 -0.04489 0.00000 -0.04489 -2.58081 D9 1.72071 -0.00214 -0.03947 0.00000 -0.03937 1.68134 D10 -2.57628 -0.00202 -0.05631 0.00000 -0.05639 -2.63266 D11 1.61672 -0.00174 -0.05134 0.00000 -0.05136 1.56535 D12 -0.40984 -0.00138 -0.04591 0.00000 -0.04584 -0.45568 D13 1.67242 -0.00076 -0.05313 0.00000 -0.05320 1.61922 D14 -0.41777 -0.00048 -0.04815 0.00000 -0.04817 -0.46594 D15 -2.44433 -0.00011 -0.04273 0.00000 -0.04265 -2.48698 D16 3.12669 0.00001 0.00089 0.00000 0.00089 3.12758 D17 -0.04837 0.00137 -0.00661 0.00000 -0.00661 -0.05498 D18 0.00022 0.00012 -0.00074 0.00000 -0.00074 -0.00052 D19 3.10834 0.00148 -0.00824 0.00000 -0.00824 3.10010 D20 0.05541 -0.00160 0.00851 0.00000 0.00851 0.06392 D21 -3.10523 -0.00162 0.00813 0.00000 0.00813 -3.09709 D22 -3.11780 -0.00024 0.00217 0.00000 0.00217 -3.11564 D23 0.00475 -0.00026 0.00179 0.00000 0.00179 0.00654 D24 -2.07850 -0.00239 0.01052 0.00000 0.01050 -2.06800 D25 -0.01924 0.00298 -0.00438 0.00000 -0.00439 -0.02362 D26 2.01633 0.00032 -0.00805 0.00000 -0.00802 2.00830 D27 1.08171 -0.00239 0.01096 0.00000 0.01093 1.09265 D28 3.14097 0.00298 -0.00395 0.00000 -0.00395 3.13702 D29 -1.10665 0.00032 -0.00762 0.00000 -0.00759 -1.11424 Item Value Threshold Converged? Maximum Force 0.011672 0.000450 NO RMS Force 0.003212 0.000300 NO Maximum Displacement 0.123379 0.001800 NO RMS Displacement 0.031658 0.001200 NO Predicted change in Energy=-3.474579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092993 -0.065290 -0.032686 2 6 0 -0.070351 0.127233 1.448726 3 6 0 0.926823 0.034287 2.300314 4 6 0 -0.577469 -3.577117 0.314717 5 6 0 -0.985897 -2.332967 0.430584 6 6 0 -0.745317 -1.244150 -0.591381 7 1 0 -0.178899 0.856289 -0.549550 8 1 0 -1.064329 0.364151 1.800893 9 1 0 -1.545771 -2.057152 1.297974 10 1 0 -0.165914 -1.645064 -1.416911 11 1 0 -1.699921 -0.920354 -1.010479 12 1 0 1.138466 -0.249930 -0.250805 13 1 0 0.787600 0.188614 3.354044 14 1 0 1.916932 -0.236577 1.983082 15 1 0 0.022864 -3.909123 -0.512028 16 1 0 -0.800396 -4.312747 1.066439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502773 0.000000 3 C 2.479531 1.314609 0.000000 4 C 3.592093 3.907089 4.387223 0.000000 5 C 2.553621 2.815567 3.571873 1.314590 0.000000 6 C 1.550682 2.549177 3.576640 2.508371 1.512553 7 H 1.091047 2.129885 3.165444 4.534413 3.432676 8 H 2.210391 1.080808 2.079163 4.240205 3.026276 9 H 2.902364 2.640289 3.390063 2.052972 1.068596 10 H 2.116317 3.370763 4.222802 2.626927 2.135140 11 H 2.213991 3.130595 4.332721 3.174025 2.140553 12 H 1.083827 2.119408 2.575612 3.786083 3.052253 13 H 3.466538 2.090475 1.074033 5.028086 4.248563 14 H 2.723860 2.089781 1.074392 4.490510 3.902757 15 H 3.874240 4.488364 4.927159 1.074308 2.095324 16 H 4.477400 4.515808 4.837606 1.075143 2.087642 6 7 8 9 10 6 C 0.000000 7 H 2.175873 0.000000 8 H 2.900237 2.559447 0.000000 9 H 2.207116 3.710771 2.519409 0.000000 10 H 1.085330 2.647499 3.898508 3.073178 0.000000 11 H 1.091676 2.383784 3.155589 2.577794 1.744584 12 H 2.157105 1.745973 3.072274 3.587463 2.237769 13 H 4.468672 4.076513 2.423372 3.836081 5.199383 14 H 3.838050 3.464259 3.046635 3.971672 4.228716 15 H 2.774614 4.769829 4.979203 3.027626 2.445488 16 H 3.488222 5.451294 4.741566 2.386818 3.699477 11 12 13 14 15 11 H 0.000000 12 H 3.013804 0.000000 13 H 5.144574 3.648337 0.000000 14 H 4.744532 2.365679 1.826394 0.000000 15 H 3.485568 3.834384 5.685314 4.827076 0.000000 16 H 4.078120 4.690501 5.293120 4.983900 1.825440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754008 1.061027 0.282813 2 6 0 -1.493734 -0.051210 -0.405707 3 6 0 -2.116857 -1.009992 0.242869 4 6 0 2.268432 -0.879759 0.246184 5 6 0 1.313714 -0.264636 -0.415846 6 6 0 0.756538 1.097296 -0.065829 7 1 0 -1.213822 2.016007 0.024032 8 1 0 -1.507163 -0.029447 -1.486213 9 1 0 0.900690 -0.741162 -1.278534 10 1 0 1.249954 1.471364 0.825548 11 1 0 0.986778 1.802123 -0.867056 12 1 0 -0.859132 0.943186 1.355073 13 1 0 -2.649819 -1.787743 -0.271526 14 1 0 -2.088598 -1.077513 1.314765 15 1 0 2.697521 -0.473845 1.143543 16 1 0 2.639078 -1.839323 -0.066533 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8642794 2.2242853 1.8061271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7356953323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.684850522 A.U. after 11 cycles Convg = 0.3788D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002064255 0.007205829 -0.000668565 2 6 -0.000206093 0.006485694 0.002133471 3 6 -0.001559463 -0.002377433 0.004943722 4 6 0.003634610 -0.001850500 0.001552111 5 6 0.000387528 -0.002488403 -0.005748604 6 6 0.002236282 -0.006781103 -0.007403501 7 1 0.000081136 -0.003273478 0.000852908 8 1 0.003144622 0.000556438 -0.001209134 9 1 -0.003629877 0.002321322 0.002217925 10 1 -0.005018060 -0.004072480 -0.001388681 11 1 0.003472128 0.002905122 0.005855438 12 1 -0.000218846 -0.000780317 0.001486900 13 1 0.000529702 -0.000126721 -0.000213602 14 1 0.000316051 0.002069363 -0.000049205 15 1 -0.001771990 -0.000365850 -0.001465575 16 1 0.000666525 0.000572518 -0.000895608 ------------------------------------------------------------------- Cartesian Forces: Max 0.007403501 RMS 0.003094699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010053278 RMS 0.003075485 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 8 10 11 Maximum step size ( 0.150) exceeded in linear search. -- Step size scaled by 0.998 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.03163613 RMS(Int)= 0.00041404 Iteration 2 RMS(Cart)= 0.00054218 RMS(Int)= 0.00004224 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83983 0.00613 -0.00328 0.00000 -0.00328 2.83654 R2 2.93036 0.01005 -0.00196 0.00000 -0.00196 2.92840 R3 2.06178 -0.00319 0.00280 0.00000 0.00280 2.06457 R4 2.04814 -0.00038 0.00012 0.00000 0.00012 2.04825 R5 2.48425 0.00252 -0.00087 0.00000 -0.00087 2.48339 R6 2.04243 -0.00316 0.00182 0.00000 0.00182 2.04425 R7 2.02963 -0.00030 0.00037 0.00000 0.00037 2.03000 R8 2.03031 -0.00022 0.00001 0.00000 0.00001 2.03032 R9 2.48421 0.00241 -0.00096 0.00000 -0.00096 2.48325 R10 2.03015 0.00025 -0.00017 0.00000 -0.00017 2.02998 R11 2.03173 -0.00116 0.00099 0.00000 0.00099 2.03271 R12 2.85831 -0.00152 0.00232 0.00000 0.00232 2.86063 R13 2.01935 0.00430 -0.00435 0.00000 -0.00435 2.01501 R14 2.05098 -0.00012 0.00034 0.00000 0.00034 2.05131 R15 2.06297 -0.00442 0.00366 0.00000 0.00366 2.06663 A1 1.97556 0.00855 0.00783 0.00000 0.00782 1.98337 A2 1.90890 -0.00357 -0.00010 0.00000 -0.00015 1.90875 A3 1.90187 -0.00166 -0.00439 0.00000 -0.00437 1.89750 A4 1.91424 -0.00331 0.00165 0.00000 0.00162 1.91586 A5 1.89595 -0.00205 -0.00404 0.00000 -0.00401 1.89194 A6 1.86392 0.00171 -0.00152 0.00000 -0.00152 1.86240 A7 2.14966 0.00599 -0.00694 0.00000 -0.00694 2.14272 A8 2.03672 -0.00303 0.00429 0.00000 0.00429 2.04101 A9 2.09673 -0.00296 0.00267 0.00000 0.00266 2.09939 A10 2.12593 0.00056 -0.00039 0.00000 -0.00041 2.12553 A11 2.12420 -0.00004 -0.00034 0.00000 -0.00035 2.12384 A12 2.03238 -0.00046 0.00050 0.00000 0.00049 2.03287 A13 2.13403 -0.00059 0.00155 0.00000 0.00154 2.13557 A14 2.11941 0.00074 -0.00160 0.00000 -0.00161 2.11780 A15 2.02916 -0.00009 -0.00013 0.00000 -0.00014 2.02902 A16 2.18012 -0.00216 0.00210 0.00000 0.00210 2.18222 A17 2.06986 0.00277 -0.00429 0.00000 -0.00429 2.06557 A18 2.03305 -0.00060 0.00218 0.00000 0.00218 2.03523 A19 1.97121 0.00652 0.00774 0.00000 0.00765 1.97886 A20 1.84031 0.00524 -0.01620 0.00000 -0.01613 1.82419 A21 1.96661 -0.00751 0.01188 0.00000 0.01184 1.97845 A22 1.91020 -0.00610 0.00084 0.00000 0.00088 1.91108 A23 1.91114 0.00063 -0.00366 0.00000 -0.00387 1.90727 A24 1.85915 0.00092 -0.00168 0.00000 -0.00158 1.85757 D1 2.07878 0.00084 -0.00821 0.00000 -0.00822 2.07056 D2 -1.07587 0.00080 -0.00664 0.00000 -0.00665 -1.08252 D3 -2.06441 -0.00013 -0.00079 0.00000 -0.00079 -2.06520 D4 1.06413 -0.00017 0.00077 0.00000 0.00078 1.06490 D5 -0.03274 -0.00101 -0.00516 0.00000 -0.00515 -0.03789 D6 3.09580 -0.00105 -0.00359 0.00000 -0.00358 3.09222 D7 -0.49564 -0.00273 -0.04992 0.00000 -0.04998 -0.54562 D8 -2.58081 -0.00229 -0.04489 0.00000 -0.04489 -2.62570 D9 1.68134 -0.00269 -0.03937 0.00000 -0.03926 1.64208 D10 -2.63266 -0.00165 -0.05639 0.00000 -0.05647 -2.68914 D11 1.56535 -0.00120 -0.05136 0.00000 -0.05139 1.51396 D12 -0.45568 -0.00161 -0.04584 0.00000 -0.04576 -0.50144 D13 1.61922 -0.00070 -0.05320 0.00000 -0.05327 1.56595 D14 -0.46594 -0.00025 -0.04817 0.00000 -0.04819 -0.51414 D15 -2.48698 -0.00066 -0.04265 0.00000 -0.04256 -2.52954 D16 3.12758 -0.00003 0.00089 0.00000 0.00089 3.12847 D17 -0.05498 0.00178 -0.00661 0.00000 -0.00661 -0.06159 D18 -0.00052 0.00001 -0.00074 0.00000 -0.00074 -0.00127 D19 3.10010 0.00182 -0.00824 0.00000 -0.00824 3.09186 D20 0.06392 -0.00200 0.00851 0.00000 0.00851 0.07243 D21 -3.09709 -0.00195 0.00813 0.00000 0.00813 -3.08896 D22 -3.11564 -0.00026 0.00217 0.00000 0.00216 -3.11347 D23 0.00654 -0.00021 0.00179 0.00000 0.00179 0.00832 D24 -2.06800 -0.00344 0.01050 0.00000 0.01047 -2.05752 D25 -0.02362 0.00309 -0.00439 0.00000 -0.00439 -0.02802 D26 2.00830 0.00108 -0.00802 0.00000 -0.00799 2.00031 D27 1.09265 -0.00352 0.01093 0.00000 0.01091 1.10355 D28 3.13702 0.00301 -0.00395 0.00000 -0.00396 3.13306 D29 -1.11424 0.00099 -0.00759 0.00000 -0.00756 -1.12180 Item Value Threshold Converged? Maximum Force 0.010053 0.000450 NO RMS Force 0.003075 0.000300 NO Maximum Displacement 0.122620 0.001800 NO RMS Displacement 0.031702 0.001200 NO Predicted change in Energy=-1.135440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097217 -0.072642 -0.026447 2 6 0 -0.072585 0.156289 1.447277 3 6 0 0.919516 0.050185 2.302539 4 6 0 -0.572837 -3.590167 0.294312 5 6 0 -0.981077 -2.348824 0.432923 6 6 0 -0.757361 -1.242705 -0.576030 7 1 0 -0.143895 0.846295 -0.565921 8 1 0 -1.061661 0.429038 1.790160 9 1 0 -1.528079 -2.090793 1.311100 10 1 0 -0.185029 -1.627347 -1.414371 11 1 0 -1.721629 -0.922613 -0.980648 12 1 0 1.140516 -0.287220 -0.227195 13 1 0 0.782677 0.229182 3.352876 14 1 0 1.899812 -0.262846 1.993732 15 1 0 0.022900 -3.909669 -0.540531 16 1 0 -0.787072 -4.336062 1.039159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501034 0.000000 3 C 2.472940 1.314151 0.000000 4 C 3.595114 3.951647 4.417267 0.000000 5 C 2.560223 2.851292 3.586497 1.314080 0.000000 6 C 1.549643 2.553405 3.573463 2.510402 1.513781 7 H 1.092526 2.129357 3.161123 4.539404 3.450702 8 H 2.212406 1.081773 2.081135 4.316309 3.092750 9 H 2.916085 2.680744 3.399626 2.048039 1.066295 10 H 2.103118 3.373875 4.224873 2.631093 2.136986 11 H 2.222870 3.127011 4.324499 3.171922 2.140251 12 H 1.083889 2.114751 2.561686 3.757260 3.031026 13 H 3.461325 2.089998 1.074231 5.077367 4.275870 14 H 2.714157 2.089171 1.074398 4.480300 3.884192 15 H 3.872026 4.526866 4.956552 1.074219 2.095667 16 H 4.482660 4.567086 4.873165 1.075665 2.086691 6 7 8 9 10 6 C 0.000000 7 H 2.177238 0.000000 8 H 2.913105 2.562716 0.000000 9 H 2.207831 3.750422 2.607028 0.000000 10 H 1.085508 2.615429 3.907201 3.073557 0.000000 11 H 1.093612 2.406300 3.152760 2.579577 1.745252 12 H 2.153270 1.746225 3.071209 3.569401 2.227644 13 H 4.469281 4.073860 2.425615 3.858850 5.206707 14 H 3.824182 3.458144 3.048027 3.944340 4.221800 15 H 2.778986 4.758956 5.043092 3.023637 2.452717 16 H 3.489782 5.463222 4.831727 2.379974 3.703971 11 12 13 14 15 11 H 0.000000 12 H 3.027092 0.000000 13 H 5.135914 3.634780 0.000000 14 H 4.732554 2.347263 1.826843 0.000000 15 H 3.487060 3.803864 5.732885 4.821266 0.000000 16 H 4.074881 4.659654 5.353396 4.972087 1.825730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753210 1.046390 0.297938 2 6 0 -1.518013 -0.037978 -0.403723 3 6 0 -2.122955 -1.011702 0.238849 4 6 0 2.291839 -0.863976 0.243015 5 6 0 1.323902 -0.268655 -0.416906 6 6 0 0.749359 1.090370 -0.078554 7 1 0 -1.216174 2.012623 0.084226 8 1 0 -1.565313 0.015382 -1.483143 9 1 0 0.913880 -0.761927 -1.268699 10 1 0 1.240500 1.481036 0.807160 11 1 0 0.972817 1.788979 -0.889725 12 1 0 -0.833478 0.892229 1.367801 13 1 0 -2.676107 -1.773289 -0.278818 14 1 0 -2.053384 -1.112188 1.306273 15 1 0 2.718914 -0.448095 1.136659 16 1 0 2.672818 -1.821452 -0.065446 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9283937 2.1942219 1.7929075 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4728658965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.684965960 A.U. after 11 cycles Convg = 0.3554D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002719874 0.008078848 -0.001022243 2 6 -0.001251932 0.005859390 0.002183802 3 6 -0.001772040 -0.002725536 0.006524012 4 6 0.004457893 -0.002611507 0.001663437 5 6 0.001657906 -0.001079858 -0.006580771 6 6 0.002179044 -0.007371640 -0.008843414 7 1 -0.000203781 -0.004248383 0.001084502 8 1 0.003786785 0.000286820 -0.001490348 9 1 -0.004703541 0.003488523 0.003753087 10 1 -0.005889079 -0.005198903 -0.001737503 11 1 0.004943537 0.003666021 0.006612323 12 1 -0.000314221 -0.000833969 0.001168292 13 1 0.000698288 -0.000114369 -0.000294472 14 1 0.000473329 0.002473891 -0.000077517 15 1 -0.002093148 -0.000430579 -0.001741576 16 1 0.000750834 0.000761249 -0.001201613 ------------------------------------------------------------------- Cartesian Forces: Max 0.008843414 RMS 0.003626835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008772243 RMS 0.003276064 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 9 8 10 11 12 Eigenvalues --- 0.00001 0.00436 0.00642 0.01695 0.01737 Eigenvalues --- 0.03201 0.03203 0.03211 0.03396 0.03874 Eigenvalues --- 0.05361 0.05506 0.06410 0.09640 0.10252 Eigenvalues --- 0.13030 0.14599 0.15965 0.15969 0.16000 Eigenvalues --- 0.16000 0.16034 0.16509 0.21715 0.21942 Eigenvalues --- 0.23145 0.23543 0.30395 0.32336 0.33351 Eigenvalues --- 0.35354 0.35584 0.35648 0.35904 0.36560 Eigenvalues --- 0.36662 0.36691 0.36800 0.36813 0.39432 Eigenvalues --- 0.62992 0.642981000.000001000.000001000.00000 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=-4.41390162D-03. Quartic linear search produced a step of -0.00222. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.254 Iteration 1 RMS(Cart)= 0.03425511 RMS(Int)= 0.00044770 Iteration 2 RMS(Cart)= 0.00076648 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83654 0.00738 0.00001 0.00283 0.00284 2.83939 R2 2.92840 0.00877 0.00000 0.00112 0.00113 2.92953 R3 2.06457 -0.00406 -0.00001 -0.00161 -0.00162 2.06295 R4 2.04825 -0.00035 0.00000 -0.00014 -0.00014 2.04811 R5 2.48339 0.00358 0.00000 0.00064 0.00064 2.48403 R6 2.04425 -0.00386 0.00000 -0.00142 -0.00142 2.04283 R7 2.03000 -0.00040 0.00000 -0.00021 -0.00021 2.02979 R8 2.03032 -0.00027 0.00000 -0.00013 -0.00013 2.03019 R9 2.48325 0.00326 0.00000 0.00082 0.00082 2.48407 R10 2.02998 0.00032 0.00000 0.00015 0.00015 2.03013 R11 2.03271 -0.00151 0.00000 -0.00064 -0.00064 2.03207 R12 2.86063 -0.00284 -0.00001 -0.00171 -0.00171 2.85892 R13 2.01501 0.00635 0.00001 0.00206 0.00207 2.01708 R14 2.05131 0.00008 0.00000 0.00017 0.00017 2.05148 R15 2.06663 -0.00573 -0.00001 -0.00243 -0.00243 2.06419 A1 1.98337 0.00586 -0.00002 -0.00043 -0.00045 1.98292 A2 1.90875 -0.00246 0.00000 -0.00272 -0.00272 1.90603 A3 1.89750 -0.00062 0.00001 0.00182 0.00183 1.89933 A4 1.91586 -0.00306 0.00000 -0.00093 -0.00094 1.91492 A5 1.89194 -0.00135 0.00001 0.00062 0.00062 1.89256 A6 1.86240 0.00144 0.00000 0.00188 0.00188 1.86428 A7 2.14272 0.00758 0.00002 0.00501 0.00502 2.14774 A8 2.04101 -0.00389 -0.00001 -0.00272 -0.00273 2.03829 A9 2.09939 -0.00369 -0.00001 -0.00225 -0.00226 2.09713 A10 2.12553 0.00071 0.00000 0.00061 0.00061 2.12614 A11 2.12384 -0.00002 0.00000 -0.00019 -0.00019 2.12365 A12 2.03287 -0.00061 0.00000 -0.00024 -0.00024 2.03263 A13 2.13557 -0.00068 0.00000 -0.00077 -0.00078 2.13480 A14 2.11780 0.00089 0.00000 0.00092 0.00092 2.11872 A15 2.02902 -0.00013 0.00000 0.00000 0.00000 2.02902 A16 2.18222 -0.00260 0.00000 -0.00179 -0.00179 2.18043 A17 2.06557 0.00375 0.00001 0.00286 0.00287 2.06844 A18 2.03523 -0.00115 0.00000 -0.00099 -0.00100 2.03423 A19 1.97886 0.00306 -0.00002 -0.00298 -0.00300 1.97587 A20 1.82419 0.00778 0.00004 0.00964 0.00969 1.83387 A21 1.97845 -0.00799 -0.00003 -0.00627 -0.00630 1.97216 A22 1.91108 -0.00592 0.00000 -0.00406 -0.00406 1.90702 A23 1.90727 0.00259 0.00001 0.00329 0.00328 1.91055 A24 1.85757 0.00032 0.00000 0.00073 0.00075 1.85833 D1 2.07056 0.00105 0.00002 -0.00758 -0.00757 2.06299 D2 -1.08252 0.00106 0.00001 -0.00375 -0.00374 -1.08626 D3 -2.06520 -0.00065 0.00000 -0.01114 -0.01114 -2.07634 D4 1.06490 -0.00065 0.00000 -0.00731 -0.00731 1.05759 D5 -0.03789 -0.00063 0.00001 -0.00938 -0.00937 -0.04725 D6 3.09222 -0.00062 0.00001 -0.00555 -0.00554 3.08668 D7 -0.54562 -0.00264 0.00011 -0.05020 -0.05010 -0.59572 D8 -2.62570 -0.00208 0.00010 -0.04984 -0.04974 -2.67544 D9 1.64208 -0.00320 0.00009 -0.05343 -0.05333 1.58875 D10 -2.68914 -0.00129 0.00013 -0.04566 -0.04554 -2.73468 D11 1.51396 -0.00072 0.00011 -0.04529 -0.04518 1.46878 D12 -0.50144 -0.00185 0.00010 -0.04888 -0.04877 -0.55021 D13 1.56595 -0.00058 0.00012 -0.04774 -0.04763 1.51832 D14 -0.51414 -0.00001 0.00011 -0.04737 -0.04727 -0.56141 D15 -2.52954 -0.00113 0.00009 -0.05096 -0.05086 -2.58040 D16 3.12847 -0.00008 0.00000 0.00232 0.00231 3.13078 D17 -0.06159 0.00217 0.00001 0.00712 0.00713 -0.05446 D18 -0.00127 -0.00009 0.00000 -0.00163 -0.00163 -0.00290 D19 3.09186 0.00216 0.00002 0.00317 0.00318 3.09505 D20 0.07243 -0.00238 -0.00002 -0.00829 -0.00831 0.06411 D21 -3.08896 -0.00229 -0.00002 -0.00291 -0.00292 -3.09188 D22 -3.11347 -0.00026 0.00000 -0.00401 -0.00402 -3.11749 D23 0.00832 -0.00016 0.00000 0.00137 0.00137 0.00970 D24 -2.05752 -0.00443 -0.00002 0.00102 0.00099 -2.05654 D25 -0.02802 0.00325 0.00001 0.00857 0.00858 -0.01944 D26 2.00031 0.00176 0.00002 0.00902 0.00904 2.00935 D27 1.10355 -0.00457 -0.00002 -0.00432 -0.00435 1.09920 D28 3.13306 0.00311 0.00001 0.00323 0.00324 3.13630 D29 -1.12180 0.00162 0.00002 0.00368 0.00371 -1.11809 Item Value Threshold Converged? Maximum Force 0.008772 0.000450 NO RMS Force 0.003276 0.000300 NO Maximum Displacement 0.095794 0.001800 NO RMS Displacement 0.034334 0.001200 NO Predicted change in Energy=-1.028489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107881 -0.082230 -0.029234 2 6 0 -0.071958 0.176325 1.439925 3 6 0 0.902961 0.057130 2.313545 4 6 0 -0.564143 -3.597024 0.276986 5 6 0 -0.965616 -2.355811 0.438705 6 6 0 -0.767319 -1.243246 -0.567112 7 1 0 -0.111320 0.831907 -0.584251 8 1 0 -1.057581 0.479730 1.764106 9 1 0 -1.483035 -2.100562 1.336731 10 1 0 -0.227439 -1.629147 -1.426256 11 1 0 -1.739399 -0.909069 -0.936647 12 1 0 1.148064 -0.321500 -0.217435 13 1 0 0.754511 0.256490 3.358508 14 1 0 1.880356 -0.283122 2.025245 15 1 0 0.000323 -3.910796 -0.581528 16 1 0 -0.754873 -4.348972 1.021646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502538 0.000000 3 C 2.477940 1.314491 0.000000 4 C 3.591540 3.979050 4.433149 0.000000 5 C 2.557446 2.865795 3.581744 1.314513 0.000000 6 C 1.550240 2.554781 3.574772 2.508795 1.512875 7 H 1.091668 2.128057 3.166428 4.534557 3.455113 8 H 2.211373 1.081019 2.079472 4.367486 3.131364 9 H 2.910419 2.680672 3.361961 2.051053 1.067392 10 H 2.111176 3.391003 4.255285 2.624298 2.133313 11 H 2.217996 3.099441 4.298763 3.174781 2.140887 12 H 1.083813 2.117340 2.570855 3.728963 3.006091 13 H 3.465495 2.090559 1.074119 5.107270 4.278809 14 H 2.720828 2.089311 1.074331 4.473694 3.861697 15 H 3.869691 4.560269 4.994060 1.074299 2.095683 16 H 4.478145 4.595611 4.881716 1.075325 2.087324 6 7 8 9 10 6 C 0.000000 7 H 2.176439 0.000000 8 H 2.913327 2.556212 0.000000 9 H 2.207228 3.764458 2.649825 0.000000 10 H 1.085596 2.603698 3.913427 3.071294 0.000000 11 H 1.092324 2.409527 3.112508 2.579462 1.744778 12 H 2.154200 1.746696 3.071376 3.535983 2.250155 13 H 4.469414 4.077514 2.423971 3.827518 5.235821 14 H 3.827836 3.466919 3.046574 3.884525 4.262329 15 H 2.775843 4.744017 5.088996 3.026055 2.443637 16 H 3.488530 5.462103 4.894818 2.384291 3.697007 11 12 13 14 15 11 H 0.000000 12 H 3.033141 0.000000 13 H 5.101615 3.643670 0.000000 14 H 4.718818 2.359521 1.826554 0.000000 15 H 3.487565 3.785884 5.784372 4.846629 0.000000 16 H 4.078865 4.623529 5.380469 4.948008 1.825510 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744516 1.041209 0.316687 2 6 0 -1.534434 -0.021228 -0.393861 3 6 0 -2.125893 -1.014235 0.232238 4 6 0 2.304405 -0.855415 0.238818 5 6 0 1.319588 -0.279902 -0.414529 6 6 0 0.749240 1.084590 -0.095693 7 1 0 -1.205377 2.013850 0.134161 8 1 0 -1.608778 0.064092 -1.468940 9 1 0 0.887323 -0.796087 -1.242795 10 1 0 1.267614 1.497461 0.764159 11 1 0 0.942280 1.763655 -0.929225 12 1 0 -0.800313 0.863217 1.384327 13 1 0 -2.694085 -1.757852 -0.294946 14 1 0 -2.033223 -1.146554 1.294354 15 1 0 2.753733 -0.411639 1.107891 16 1 0 2.680487 -1.820256 -0.050954 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9647133 2.1821211 1.7863165 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3661078545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686054087 A.U. after 10 cycles Convg = 0.9095D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001963775 0.006992581 -0.000436462 2 6 -0.001164204 0.004998711 0.001856263 3 6 -0.001721913 -0.002307271 0.005434634 4 6 0.003981391 -0.002071621 0.001375924 5 6 0.001208630 -0.001237537 -0.005538583 6 6 0.002301032 -0.006696096 -0.008089867 7 1 -0.000328974 -0.003872265 0.000606080 8 1 0.003122301 0.000276705 -0.001312035 9 1 -0.004010654 0.002972745 0.003297522 10 1 -0.005182553 -0.003896815 -0.001538240 11 1 0.004206615 0.003366031 0.006100877 12 1 -0.000232480 -0.000926900 0.001141150 13 1 0.000568038 -0.000089424 -0.000257716 14 1 0.000554951 0.002214937 -0.000096069 15 1 -0.001967979 -0.000371753 -0.001513430 16 1 0.000629573 0.000647972 -0.001030048 ------------------------------------------------------------------- Cartesian Forces: Max 0.008089867 RMS 0.003166629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007232552 RMS 0.002815152 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 9 8 10 11 12 13 Trust test= 1.06D+00 RLast= 1.50D-01 DXMaxT set to 2.12D-01 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.709 Quartic linear search produced a step of 1.41706. Iteration 1 RMS(Cart)= 0.04869168 RMS(Int)= 0.00089514 Iteration 2 RMS(Cart)= 0.00153194 RMS(Int)= 0.00001621 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00001620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83939 0.00621 0.00403 0.00000 0.00403 2.84341 R2 2.92953 0.00721 0.00160 0.00000 0.00160 2.93113 R3 2.06295 -0.00348 -0.00230 0.00000 -0.00230 2.06066 R4 2.04811 -0.00022 -0.00021 0.00000 -0.00021 2.04790 R5 2.48403 0.00295 0.00091 0.00000 0.00091 2.48494 R6 2.04283 -0.00316 -0.00202 0.00000 -0.00202 2.04081 R7 2.02979 -0.00035 -0.00030 0.00000 -0.00030 2.02949 R8 2.03019 -0.00017 -0.00018 0.00000 -0.00018 2.03001 R9 2.48407 0.00265 0.00116 0.00000 0.00116 2.48523 R10 2.03013 0.00028 0.00021 0.00000 0.00021 2.03035 R11 2.03207 -0.00128 -0.00091 0.00000 -0.00091 2.03116 R12 2.85892 -0.00220 -0.00243 0.00000 -0.00243 2.85649 R13 2.01708 0.00543 0.00294 0.00000 0.00294 2.02001 R14 2.05148 0.00003 0.00024 0.00000 0.00024 2.05172 R15 2.06419 -0.00478 -0.00345 0.00000 -0.00345 2.06074 A1 1.98292 0.00500 -0.00064 0.00000 -0.00065 1.98227 A2 1.90603 -0.00195 -0.00385 0.00000 -0.00386 1.90217 A3 1.89933 -0.00040 0.00259 0.00000 0.00259 1.90192 A4 1.91492 -0.00297 -0.00133 0.00000 -0.00135 1.91357 A5 1.89256 -0.00116 0.00088 0.00000 0.00088 1.89345 A6 1.86428 0.00132 0.00267 0.00000 0.00267 1.86696 A7 2.14774 0.00644 0.00711 0.00000 0.00711 2.15485 A8 2.03829 -0.00342 -0.00386 0.00000 -0.00387 2.03441 A9 2.09713 -0.00302 -0.00321 0.00000 -0.00321 2.09392 A10 2.12614 0.00054 0.00087 0.00000 0.00086 2.12699 A11 2.12365 0.00005 -0.00027 0.00000 -0.00028 2.12337 A12 2.03263 -0.00051 -0.00034 0.00000 -0.00035 2.03228 A13 2.13480 -0.00062 -0.00110 0.00000 -0.00111 2.13369 A14 2.11872 0.00079 0.00130 0.00000 0.00129 2.12001 A15 2.02902 -0.00010 0.00000 0.00000 -0.00001 2.02902 A16 2.18043 -0.00228 -0.00254 0.00000 -0.00256 2.17787 A17 2.06844 0.00326 0.00406 0.00000 0.00405 2.07249 A18 2.03423 -0.00098 -0.00141 0.00000 -0.00143 2.03281 A19 1.97587 0.00297 -0.00425 0.00000 -0.00427 1.97159 A20 1.83387 0.00643 0.01373 0.00000 0.01376 1.84763 A21 1.97216 -0.00723 -0.00893 0.00000 -0.00892 1.96324 A22 1.90702 -0.00492 -0.00575 0.00000 -0.00573 1.90129 A23 1.91055 0.00216 0.00465 0.00000 0.00458 1.91513 A24 1.85833 0.00048 0.00107 0.00000 0.00112 1.85945 D1 2.06299 0.00111 -0.01072 0.00000 -0.01072 2.05227 D2 -1.08626 0.00104 -0.00530 0.00000 -0.00530 -1.09157 D3 -2.07634 -0.00070 -0.01578 0.00000 -0.01577 -2.09211 D4 1.05759 -0.00077 -0.01036 0.00000 -0.01035 1.04724 D5 -0.04725 -0.00042 -0.01327 0.00000 -0.01327 -0.06053 D6 3.08668 -0.00048 -0.00785 0.00000 -0.00785 3.07882 D7 -0.59572 -0.00244 -0.07100 0.00000 -0.07102 -0.66674 D8 -2.67544 -0.00220 -0.07049 0.00000 -0.07050 -2.74594 D9 1.58875 -0.00301 -0.07557 0.00000 -0.07553 1.51322 D10 -2.73468 -0.00121 -0.06453 0.00000 -0.06456 -2.79924 D11 1.46878 -0.00097 -0.06403 0.00000 -0.06404 1.40474 D12 -0.55021 -0.00178 -0.06911 0.00000 -0.06907 -0.61929 D13 1.51832 -0.00051 -0.06749 0.00000 -0.06752 1.45080 D14 -0.56141 -0.00027 -0.06698 0.00000 -0.06699 -0.62840 D15 -2.58040 -0.00107 -0.07207 0.00000 -0.07203 -2.65243 D16 3.13078 -0.00013 0.00328 0.00000 0.00328 3.13406 D17 -0.05446 0.00193 0.01011 0.00000 0.01011 -0.04435 D18 -0.00290 -0.00005 -0.00231 0.00000 -0.00231 -0.00521 D19 3.09505 0.00200 0.00451 0.00000 0.00451 3.09956 D20 0.06411 -0.00217 -0.01178 0.00000 -0.01179 0.05232 D21 -3.09188 -0.00209 -0.00414 0.00000 -0.00413 -3.09601 D22 -3.11749 -0.00024 -0.00570 0.00000 -0.00571 -3.12320 D23 0.00970 -0.00016 0.00194 0.00000 0.00195 0.01165 D24 -2.05654 -0.00390 0.00140 0.00000 0.00138 -2.05516 D25 -0.01944 0.00269 0.01216 0.00000 0.01215 -0.00728 D26 2.00935 0.00171 0.01281 0.00000 0.01282 2.02217 D27 1.09920 -0.00401 -0.00616 0.00000 -0.00617 1.09303 D28 3.13630 0.00259 0.00460 0.00000 0.00461 3.14091 D29 -1.11809 0.00160 0.00525 0.00000 0.00527 -1.11282 Item Value Threshold Converged? Maximum Force 0.007233 0.000450 NO RMS Force 0.002815 0.000300 NO Maximum Displacement 0.133449 0.001800 NO RMS Displacement 0.048868 0.001200 NO Predicted change in Energy=-1.423959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122876 -0.096687 -0.032073 2 6 0 -0.069863 0.204691 1.429451 3 6 0 0.879683 0.069554 2.329035 4 6 0 -0.553183 -3.607451 0.250914 5 6 0 -0.943842 -2.366916 0.445892 6 6 0 -0.780964 -1.244413 -0.553290 7 1 0 -0.065798 0.809206 -0.609003 8 1 0 -1.049010 0.550349 1.726245 9 1 0 -1.418511 -2.116732 1.370413 10 1 0 -0.288041 -1.630881 -1.440116 11 1 0 -1.761801 -0.890609 -0.872612 12 1 0 1.157680 -0.370068 -0.201950 13 1 0 0.715708 0.298714 3.365368 14 1 0 1.851581 -0.308102 2.070629 15 1 0 -0.034156 -3.911925 -0.639181 16 1 0 -0.710945 -4.368628 0.993212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504669 0.000000 3 C 2.485000 1.314973 0.000000 4 C 3.586447 4.019325 4.460051 0.000000 5 C 2.553484 2.888666 3.578807 1.315126 0.000000 6 C 1.551086 2.556722 3.576598 2.506507 1.511591 7 H 1.090453 2.126205 3.173813 4.525910 3.459988 8 H 2.209899 1.079951 2.077108 4.439566 3.187601 9 H 2.902314 2.685394 3.313684 2.055314 1.068945 10 H 2.122543 3.413406 4.296691 2.614709 2.128108 11 H 2.211069 3.059710 4.260269 3.178725 2.141726 12 H 1.083704 2.121009 2.583879 3.689550 2.970437 13 H 3.471368 2.091349 1.073959 5.154419 4.287544 14 H 2.730289 2.089502 1.074236 4.469894 3.833129 15 H 3.866430 4.607281 5.049513 1.074412 2.095701 16 H 4.471683 4.638592 4.900202 1.074843 2.088217 6 7 8 9 10 6 C 0.000000 7 H 2.175297 0.000000 8 H 2.913640 2.546977 0.000000 9 H 2.206364 3.782729 2.715965 0.000000 10 H 1.085721 2.587309 3.919525 3.068075 0.000000 11 H 1.090498 2.415634 3.055894 2.579222 1.744142 12 H 2.155517 1.747364 3.071576 3.487108 2.283158 13 H 4.469580 4.082521 2.421626 3.790662 5.274801 14 H 3.833004 3.479246 3.044498 3.801967 4.318919 15 H 2.771411 4.721334 5.151413 3.029460 2.430867 16 H 3.486731 5.458322 4.984773 2.390390 3.687165 11 12 13 14 15 11 H 0.000000 12 H 3.040414 0.000000 13 H 5.051041 3.656278 0.000000 14 H 4.696649 2.376963 1.826139 0.000000 15 H 3.488208 3.762498 5.859027 4.887394 0.000000 16 H 4.084386 4.572598 5.426467 4.920898 1.825193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731760 1.032432 0.342337 2 6 0 -1.557837 0.002216 -0.378969 3 6 0 -2.132728 -1.016467 0.221812 4 6 0 2.323896 -0.842024 0.232897 5 6 0 1.315269 -0.295570 -0.410232 6 6 0 0.748303 1.075208 -0.119670 7 1 0 -1.187545 2.013282 0.203479 8 1 0 -1.669064 0.132597 -1.445235 9 1 0 0.853789 -0.843733 -1.203452 10 1 0 1.302796 1.519001 0.701533 11 1 0 0.897332 1.725612 -0.982196 12 1 0 -0.754056 0.820884 1.404959 13 1 0 -2.722915 -1.733459 -0.317624 14 1 0 -2.008803 -1.193670 1.274059 15 1 0 2.802323 -0.359393 1.065085 16 1 0 2.695279 -1.815895 -0.029662 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0270671 2.1620428 1.7756121 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1968954168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687468946 A.U. after 11 cycles Convg = 0.2925D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001014391 0.005594109 0.000298856 2 6 -0.001146793 0.003680169 0.001453744 3 6 -0.001545728 -0.001792545 0.003920937 4 6 0.003288248 -0.001305673 0.001036296 5 6 0.000640240 -0.001465740 -0.004015198 6 6 0.002569999 -0.005830246 -0.007026240 7 1 -0.000475045 -0.003320591 -0.000054684 8 1 0.002213089 0.000337670 -0.001101331 9 1 -0.003114234 0.002261584 0.002589403 10 1 -0.004146067 -0.002139452 -0.001293001 11 1 0.003110245 0.002999831 0.005425384 12 1 -0.000130275 -0.001012288 0.001072181 13 1 0.000386842 -0.000035863 -0.000215446 14 1 0.000653269 0.001844022 -0.000104758 15 1 -0.001772002 -0.000297559 -0.001211188 16 1 0.000482604 0.000482575 -0.000774956 ------------------------------------------------------------------- Cartesian Forces: Max 0.007026240 RMS 0.002562265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006180454 RMS 0.002186908 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 11 12 13 14 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.04895951 RMS(Int)= 0.00088986 Iteration 2 RMS(Cart)= 0.00151908 RMS(Int)= 0.00001891 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00001891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84341 0.00458 0.00403 0.00000 0.00403 2.84744 R2 2.93113 0.00507 0.00160 0.00000 0.00160 2.93273 R3 2.06066 -0.00265 -0.00230 0.00000 -0.00230 2.05836 R4 2.04790 -0.00004 -0.00021 0.00000 -0.00021 2.04770 R5 2.48494 0.00210 0.00091 0.00000 0.00091 2.48585 R6 2.04081 -0.00220 -0.00202 0.00000 -0.00202 2.03879 R7 2.02949 -0.00027 -0.00030 0.00000 -0.00030 2.02919 R8 2.03001 -0.00003 -0.00018 0.00000 -0.00018 2.02983 R9 2.48523 0.00179 0.00116 0.00000 0.00116 2.48639 R10 2.03035 0.00023 0.00021 0.00000 0.00021 2.03056 R11 2.03116 -0.00095 -0.00091 0.00000 -0.00091 2.03025 R12 2.85649 -0.00128 -0.00243 0.00000 -0.00243 2.85407 R13 2.02001 0.00415 0.00294 0.00000 0.00294 2.02295 R14 2.05172 -0.00006 0.00024 0.00000 0.00024 2.05195 R15 2.06074 -0.00341 -0.00345 0.00000 -0.00345 2.05729 A1 1.98227 0.00367 -0.00065 0.00000 -0.00066 1.98162 A2 1.90217 -0.00120 -0.00386 0.00000 -0.00387 1.89830 A3 1.90192 -0.00007 0.00259 0.00000 0.00259 1.90451 A4 1.91357 -0.00278 -0.00135 0.00000 -0.00136 1.91221 A5 1.89345 -0.00085 0.00088 0.00000 0.00088 1.89433 A6 1.86696 0.00112 0.00267 0.00000 0.00268 1.86964 A7 2.15485 0.00487 0.00711 0.00000 0.00710 2.16195 A8 2.03441 -0.00277 -0.00387 0.00000 -0.00388 2.03053 A9 2.09392 -0.00209 -0.00321 0.00000 -0.00322 2.09070 A10 2.12699 0.00028 0.00086 0.00000 0.00084 2.12783 A11 2.12337 0.00016 -0.00028 0.00000 -0.00029 2.12308 A12 2.03228 -0.00039 -0.00035 0.00000 -0.00036 2.03191 A13 2.13369 -0.00053 -0.00111 0.00000 -0.00112 2.13257 A14 2.12001 0.00064 0.00129 0.00000 0.00128 2.12130 A15 2.02902 -0.00007 -0.00001 0.00000 -0.00002 2.02900 A16 2.17787 -0.00182 -0.00256 0.00000 -0.00257 2.17530 A17 2.07249 0.00258 0.00405 0.00000 0.00403 2.07652 A18 2.03281 -0.00075 -0.00143 0.00000 -0.00144 2.03137 A19 1.97159 0.00284 -0.00427 0.00000 -0.00430 1.96729 A20 1.84763 0.00457 0.01376 0.00000 0.01379 1.86142 A21 1.96324 -0.00618 -0.00892 0.00000 -0.00891 1.95432 A22 1.90129 -0.00351 -0.00573 0.00000 -0.00571 1.89558 A23 1.91513 0.00155 0.00458 0.00000 0.00451 1.91964 A24 1.85945 0.00070 0.00112 0.00000 0.00118 1.86063 D1 2.05227 0.00118 -0.01072 0.00000 -0.01073 2.04154 D2 -1.09157 0.00101 -0.00530 0.00000 -0.00531 -1.09688 D3 -2.09211 -0.00076 -0.01577 0.00000 -0.01577 -2.10787 D4 1.04724 -0.00094 -0.01035 0.00000 -0.01035 1.03689 D5 -0.06053 -0.00012 -0.01327 0.00000 -0.01328 -0.07380 D6 3.07882 -0.00030 -0.00785 0.00000 -0.00786 3.07096 D7 -0.66674 -0.00208 -0.07102 0.00000 -0.07105 -0.73779 D8 -2.74594 -0.00233 -0.07050 0.00000 -0.07050 -2.81644 D9 1.51322 -0.00270 -0.07553 0.00000 -0.07549 1.43772 D10 -2.79924 -0.00103 -0.06456 0.00000 -0.06459 -2.86384 D11 1.40474 -0.00128 -0.06404 0.00000 -0.06405 1.34070 D12 -0.61929 -0.00165 -0.06907 0.00000 -0.06904 -0.68832 D13 1.45080 -0.00036 -0.06752 0.00000 -0.06755 1.38325 D14 -0.62840 -0.00061 -0.06699 0.00000 -0.06700 -0.69540 D15 -2.65243 -0.00098 -0.07203 0.00000 -0.07199 -2.72442 D16 3.13406 -0.00020 0.00328 0.00000 0.00328 3.13734 D17 -0.04435 0.00159 0.01011 0.00000 0.01011 -0.03424 D18 -0.00521 -0.00001 -0.00231 0.00000 -0.00231 -0.00753 D19 3.09956 0.00178 0.00451 0.00000 0.00451 3.10407 D20 0.05232 -0.00186 -0.01179 0.00000 -0.01180 0.04052 D21 -3.09601 -0.00182 -0.00413 0.00000 -0.00412 -3.10013 D22 -3.12320 -0.00021 -0.00571 0.00000 -0.00572 -3.12892 D23 0.01165 -0.00016 0.00195 0.00000 0.00197 0.01362 D24 -2.05516 -0.00318 0.00138 0.00000 0.00135 -2.05381 D25 -0.00728 0.00193 0.01215 0.00000 0.01215 0.00486 D26 2.02217 0.00164 0.01282 0.00000 0.01282 2.03499 D27 1.09303 -0.00323 -0.00617 0.00000 -0.00618 1.08685 D28 3.14091 0.00188 0.00461 0.00000 0.00462 -3.13765 D29 -1.11282 0.00158 0.00527 0.00000 0.00530 -1.10752 Item Value Threshold Converged? Maximum Force 0.006180 0.000450 NO RMS Force 0.002187 0.000300 NO Maximum Displacement 0.130265 0.001800 NO RMS Displacement 0.049151 0.001200 NO Predicted change in Energy=-1.253398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137702 -0.112121 -0.033575 2 6 0 -0.066430 0.232924 1.418913 3 6 0 0.856674 0.084963 2.344335 4 6 0 -0.543817 -3.618612 0.223122 5 6 0 -0.922284 -2.379420 0.451893 6 6 0 -0.794026 -1.246065 -0.538100 7 1 0 -0.021127 0.783878 -0.632239 8 1 0 -1.037350 0.619282 1.687295 9 1 0 -1.353388 -2.135668 1.400946 10 1 0 -0.349022 -1.631623 -1.450447 11 1 0 -1.780927 -0.873164 -0.806758 12 1 0 1.166073 -0.418484 -0.184478 13 1 0 0.678265 0.344901 3.370809 14 1 0 1.821552 -0.328574 2.116789 15 1 0 -0.071362 -3.912352 -0.696176 16 1 0 -0.669119 -4.389761 0.960604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506800 0.000000 3 C 2.492032 1.315454 0.000000 4 C 3.581318 4.061052 4.491925 0.000000 5 C 2.549489 2.914096 3.580393 1.315739 0.000000 6 C 1.551932 2.558653 3.578391 2.504205 1.510308 7 H 1.089238 2.124341 3.181039 4.515171 3.463218 8 H 2.208413 1.078883 2.074735 4.510779 3.245254 9 H 2.894122 2.695703 3.271935 2.059562 1.070499 10 H 2.133850 3.433602 4.335983 2.605169 2.122906 11 H 2.204118 3.019362 4.219519 3.182543 2.142493 12 H 1.083595 2.124678 2.596937 3.651121 2.934531 13 H 3.477199 2.092130 1.073800 5.206809 4.301600 14 H 2.739757 2.089685 1.074141 4.472728 3.808738 15 H 3.863224 4.653701 5.107297 1.074525 2.095712 16 H 4.465149 4.684282 4.926044 1.074361 2.089103 6 7 8 9 10 6 C 0.000000 7 H 2.174145 0.000000 8 H 2.913951 2.537723 0.000000 9 H 2.205489 3.799014 2.787764 0.000000 10 H 1.085846 2.571308 3.922473 3.064842 0.000000 11 H 1.088672 2.423457 3.000101 2.578888 1.743545 12 H 2.156833 1.748030 3.071737 3.436564 2.317304 13 H 4.469719 4.087327 2.419265 3.763137 5.310978 14 H 3.838160 3.491442 3.042403 3.722668 4.374300 15 H 2.767004 4.696934 5.210544 3.032839 2.418211 16 H 3.484901 5.451934 5.074858 2.396468 3.677357 11 12 13 14 15 11 H 0.000000 12 H 3.046109 0.000000 13 H 4.998338 3.668894 0.000000 14 H 4.671356 2.394486 1.825716 0.000000 15 H 3.488768 3.741683 5.935193 4.933493 0.000000 16 H 4.089760 4.522188 5.481018 4.902391 1.824871 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718599 1.021980 0.366833 2 6 0 -1.581251 0.025277 -0.363140 3 6 0 -2.142660 -1.017074 0.210222 4 6 0 2.345217 -0.827164 0.227059 5 6 0 1.313087 -0.310909 -0.404888 6 6 0 0.746517 1.064425 -0.143195 7 1 0 -1.166938 2.010020 0.270868 8 1 0 -1.727408 0.200365 -1.417640 9 1 0 0.825251 -0.890434 -1.161284 10 1 0 1.334063 1.538463 0.637279 11 1 0 0.850809 1.685061 -1.031530 12 1 0 -0.708966 0.777169 1.422367 13 1 0 -2.755442 -1.706124 -0.340010 14 1 0 -1.989460 -1.238815 1.250000 15 1 0 2.849691 -0.306529 1.020186 16 1 0 2.714530 -1.808390 -0.007577 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1024246 2.1387734 1.7634282 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0078834033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688712334 A.U. after 11 cycles Convg = 0.3055D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188250 0.004375074 0.000937305 2 6 -0.001249281 0.002263976 0.001126263 3 6 -0.001260271 -0.001377048 0.002448691 4 6 0.002572456 -0.000540130 0.000779557 5 6 0.000173401 -0.001710646 -0.002448200 6 6 0.002924734 -0.005078411 -0.005991645 7 1 -0.000576664 -0.002749809 -0.000696569 8 1 0.001345436 0.000484066 -0.000940970 9 1 -0.002325832 0.001577508 0.001819695 10 1 -0.003082622 -0.000483283 -0.001094557 11 1 0.001955502 0.002695272 0.004810487 12 1 -0.000038964 -0.001040227 0.000971957 13 1 0.000211368 0.000036360 -0.000185677 14 1 0.000730539 0.001469932 -0.000092974 15 1 -0.001558673 -0.000233652 -0.000934892 16 1 0.000367122 0.000311018 -0.000508471 ------------------------------------------------------------------- Cartesian Forces: Max 0.005991645 RMS 0.002044014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005141075 RMS 0.001610522 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 12 13 14 15 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.04925609 RMS(Int)= 0.00088350 Iteration 2 RMS(Cart)= 0.00150258 RMS(Int)= 0.00001882 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00001881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84744 0.00296 0.00403 0.00000 0.00403 2.85147 R2 2.93273 0.00307 0.00160 0.00000 0.00160 2.93432 R3 2.05836 -0.00180 -0.00230 0.00000 -0.00230 2.05606 R4 2.04770 0.00012 -0.00021 0.00000 -0.00021 2.04749 R5 2.48585 0.00129 0.00091 0.00000 0.00091 2.48676 R6 2.03879 -0.00127 -0.00202 0.00000 -0.00202 2.03677 R7 2.02919 -0.00020 -0.00030 0.00000 -0.00030 2.02889 R8 2.02983 0.00011 -0.00018 0.00000 -0.00018 2.02965 R9 2.48639 0.00095 0.00116 0.00000 0.00116 2.48755 R10 2.03056 0.00018 0.00021 0.00000 0.00021 2.03077 R11 2.03025 -0.00062 -0.00091 0.00000 -0.00091 2.02934 R12 2.85407 -0.00033 -0.00243 0.00000 -0.00243 2.85164 R13 2.02295 0.00291 0.00294 0.00000 0.00294 2.02588 R14 2.05195 -0.00017 0.00024 0.00000 0.00024 2.05219 R15 2.05729 -0.00204 -0.00345 0.00000 -0.00345 2.05384 A1 1.98162 0.00224 -0.00066 0.00000 -0.00067 1.98095 A2 1.89830 -0.00043 -0.00387 0.00000 -0.00388 1.89443 A3 1.90451 0.00026 0.00259 0.00000 0.00259 1.90710 A4 1.91221 -0.00252 -0.00136 0.00000 -0.00138 1.91083 A5 1.89433 -0.00049 0.00088 0.00000 0.00088 1.89521 A6 1.86964 0.00089 0.00268 0.00000 0.00269 1.87233 A7 2.16195 0.00332 0.00710 0.00000 0.00709 2.16904 A8 2.03053 -0.00214 -0.00388 0.00000 -0.00389 2.02665 A9 2.09070 -0.00119 -0.00322 0.00000 -0.00323 2.08747 A10 2.12783 0.00003 0.00084 0.00000 0.00083 2.12866 A11 2.12308 0.00027 -0.00029 0.00000 -0.00031 2.12277 A12 2.03191 -0.00026 -0.00036 0.00000 -0.00038 2.03153 A13 2.13257 -0.00042 -0.00112 0.00000 -0.00113 2.13145 A14 2.12130 0.00049 0.00128 0.00000 0.00127 2.12257 A15 2.02900 -0.00004 -0.00002 0.00000 -0.00003 2.02898 A16 2.17530 -0.00134 -0.00257 0.00000 -0.00259 2.17272 A17 2.07652 0.00190 0.00403 0.00000 0.00402 2.08053 A18 2.03137 -0.00056 -0.00144 0.00000 -0.00146 2.02991 A19 1.96729 0.00269 -0.00430 0.00000 -0.00433 1.96297 A20 1.86142 0.00277 0.01379 0.00000 0.01382 1.87524 A21 1.95432 -0.00514 -0.00891 0.00000 -0.00890 1.94542 A22 1.89558 -0.00211 -0.00571 0.00000 -0.00569 1.88990 A23 1.91964 0.00093 0.00451 0.00000 0.00444 1.92408 A24 1.86063 0.00088 0.00118 0.00000 0.00124 1.86187 D1 2.04154 0.00124 -0.01073 0.00000 -0.01073 2.03081 D2 -1.09688 0.00094 -0.00531 0.00000 -0.00531 -1.10219 D3 -2.10787 -0.00080 -0.01577 0.00000 -0.01576 -2.12363 D4 1.03689 -0.00109 -0.01035 0.00000 -0.01034 1.02655 D5 -0.07380 0.00017 -0.01328 0.00000 -0.01328 -0.08708 D6 3.07096 -0.00013 -0.00786 0.00000 -0.00786 3.06310 D7 -0.73779 -0.00164 -0.07105 0.00000 -0.07108 -0.80887 D8 -2.81644 -0.00239 -0.07050 0.00000 -0.07051 -2.88695 D9 1.43772 -0.00236 -0.07549 0.00000 -0.07545 1.36227 D10 -2.86384 -0.00078 -0.06459 0.00000 -0.06463 -2.92846 D11 1.34070 -0.00153 -0.06405 0.00000 -0.06406 1.27664 D12 -0.68832 -0.00150 -0.06904 0.00000 -0.06900 -0.75732 D13 1.38325 -0.00017 -0.06755 0.00000 -0.06758 1.31567 D14 -0.69540 -0.00092 -0.06700 0.00000 -0.06701 -0.76241 D15 -2.72442 -0.00089 -0.07199 0.00000 -0.07195 -2.79637 D16 3.13734 -0.00027 0.00328 0.00000 0.00328 3.14062 D17 -0.03424 0.00125 0.01011 0.00000 0.01011 -0.02414 D18 -0.00753 0.00003 -0.00231 0.00000 -0.00232 -0.00984 D19 3.10407 0.00155 0.00451 0.00000 0.00451 3.10858 D20 0.04052 -0.00156 -0.01180 0.00000 -0.01182 0.02870 D21 -3.10013 -0.00156 -0.00412 0.00000 -0.00410 -3.10423 D22 -3.12892 -0.00018 -0.00572 0.00000 -0.00573 -3.13466 D23 0.01362 -0.00018 0.00197 0.00000 0.00198 0.01560 D24 -2.05381 -0.00248 0.00135 0.00000 0.00132 -2.05249 D25 0.00486 0.00120 0.01215 0.00000 0.01214 0.01701 D26 2.03499 0.00156 0.01282 0.00000 0.01283 2.04782 D27 1.08685 -0.00249 -0.00618 0.00000 -0.00619 1.08067 D28 -3.13765 0.00120 0.00462 0.00000 0.00463 -3.13302 D29 -1.10752 0.00156 0.00530 0.00000 0.00532 -1.10220 Item Value Threshold Converged? Maximum Force 0.005141 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.127543 0.001800 NO RMS Displacement 0.049461 0.001200 NO Predicted change in Energy=-1.058383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152326 -0.128484 -0.033698 2 6 0 -0.061754 0.260909 1.408319 3 6 0 0.833978 0.103292 2.359376 4 6 0 -0.536023 -3.630393 0.193680 5 6 0 -0.900997 -2.393300 0.456704 6 6 0 -0.806467 -1.248224 -0.521568 7 1 0 0.022593 0.756025 -0.653866 8 1 0 -1.022829 0.686251 1.647281 9 1 0 -1.287893 -2.157396 1.428279 10 1 0 -0.410139 -1.631348 -1.457235 11 1 0 -1.796779 -0.856912 -0.739265 12 1 0 1.173303 -0.466590 -0.164972 13 1 0 0.642211 0.394838 3.374723 14 1 0 1.790427 -0.344440 2.163633 15 1 0 -0.111060 -3.911911 -0.752365 16 1 0 -0.629480 -4.412217 0.923907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508931 0.000000 3 C 2.499035 1.315936 0.000000 4 C 3.576156 4.103963 4.528525 0.000000 5 C 2.545462 2.941892 3.586540 1.316353 0.000000 6 C 1.552778 2.560575 3.580153 2.501889 1.509024 7 H 1.088023 2.122466 3.188107 4.502337 3.464770 8 H 2.206916 1.077814 2.072354 4.580759 3.303930 9 H 2.885843 2.711460 3.237281 2.063798 1.072052 10 H 2.145093 3.451581 4.373022 2.595679 2.117706 11 H 2.197144 2.978583 4.176655 3.186234 2.143189 12 H 1.083487 2.128348 2.610026 3.613872 2.898519 13 H 3.482986 2.092904 1.073641 5.264006 4.320885 14 H 2.749232 2.089862 1.074046 4.482251 3.788825 15 H 3.860074 4.699299 5.166999 1.074639 2.095716 16 H 4.458542 4.732344 4.959043 1.073879 2.089982 6 7 8 9 10 6 C 0.000000 7 H 2.172983 0.000000 8 H 2.914261 2.528449 0.000000 9 H 2.204601 3.813229 2.864359 0.000000 10 H 1.085971 2.555818 3.922331 3.061596 0.000000 11 H 1.086846 2.432893 2.945497 2.578463 1.742986 12 H 2.158148 1.748696 3.071857 3.384488 2.352423 13 H 4.469834 4.091932 2.416886 3.745377 5.344221 14 H 3.843305 3.503507 3.040289 3.647411 4.428240 15 H 2.762623 4.670887 5.266187 3.036193 2.405672 16 H 3.483041 5.442912 5.164530 2.402523 3.667586 11 12 13 14 15 11 H 0.000000 12 H 3.050172 0.000000 13 H 4.943729 3.681516 0.000000 14 H 4.643005 2.412087 1.825286 0.000000 15 H 3.489246 3.723554 6.012351 4.984531 0.000000 16 H 4.094988 4.472545 5.543598 4.892820 1.824543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705143 1.009863 0.390113 2 6 0 -1.604532 0.047913 -0.346518 3 6 0 -2.155616 -1.016027 0.197565 4 6 0 2.368197 -0.810847 0.221342 5 6 0 1.313049 -0.325903 -0.398559 6 6 0 0.743947 1.052239 -0.166179 7 1 0 -1.143790 2.004080 0.336116 8 1 0 -1.783412 0.267267 -1.386503 9 1 0 0.801843 -0.936129 -1.116604 10 1 0 1.361346 1.555795 0.571779 11 1 0 0.803146 1.642032 -1.077153 12 1 0 -0.665344 0.732122 1.436640 13 1 0 -2.791377 -1.675864 -0.362011 14 1 0 -1.975358 -1.281867 1.222461 15 1 0 2.895502 -0.253137 0.973510 16 1 0 2.738032 -1.797728 0.015180 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1911130 2.1126225 1.7499094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8006310235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689761686 A.U. after 11 cycles Convg = 0.3113D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000536266 0.003347244 0.001493416 2 6 -0.001459472 0.000771381 0.000876688 3 6 -0.000881143 -0.001067955 0.001022206 4 6 0.001833152 0.000222978 0.000612012 5 6 -0.000170455 -0.001982332 -0.000855714 6 6 0.003333168 -0.004443973 -0.005009141 7 1 -0.000625057 -0.002164557 -0.001322023 8 1 0.000519898 0.000709951 -0.000831842 9 1 -0.001652844 0.000924837 0.001003326 10 1 -0.002007086 0.001076379 -0.000945348 11 1 0.000744751 0.002442987 0.004260063 12 1 0.000047068 -0.001009368 0.000845511 13 1 0.000042941 0.000123526 -0.000169090 14 1 0.000786237 0.001095037 -0.000060988 15 1 -0.001332069 -0.000178643 -0.000684806 16 1 0.000284643 0.000132508 -0.000234271 ------------------------------------------------------------------- Cartesian Forces: Max 0.005009141 RMS 0.001672513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004105814 RMS 0.001149160 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.04957687 RMS(Int)= 0.00087626 Iteration 2 RMS(Cart)= 0.00148286 RMS(Int)= 0.00001872 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85147 0.00136 0.00403 0.00000 0.00403 2.85549 R2 2.93432 0.00125 0.00160 0.00000 0.00160 2.93592 R3 2.05606 -0.00093 -0.00230 0.00000 -0.00230 2.05377 R4 2.04749 0.00026 -0.00021 0.00000 -0.00021 2.04729 R5 2.48676 0.00052 0.00091 0.00000 0.00091 2.48767 R6 2.03677 -0.00037 -0.00202 0.00000 -0.00202 2.03476 R7 2.02889 -0.00013 -0.00030 0.00000 -0.00030 2.02859 R8 2.02965 0.00025 -0.00018 0.00000 -0.00018 2.02947 R9 2.48755 0.00011 0.00116 0.00000 0.00116 2.48871 R10 2.03077 0.00012 0.00021 0.00000 0.00021 2.03099 R11 2.02934 -0.00028 -0.00091 0.00000 -0.00091 2.02843 R12 2.85164 0.00063 -0.00243 0.00000 -0.00243 2.84922 R13 2.02588 0.00171 0.00294 0.00000 0.00294 2.02882 R14 2.05219 -0.00030 0.00024 0.00000 0.00024 2.05242 R15 2.05384 -0.00065 -0.00345 0.00000 -0.00345 2.05039 A1 1.98095 0.00071 -0.00067 0.00000 -0.00068 1.98027 A2 1.89443 0.00035 -0.00388 0.00000 -0.00389 1.89054 A3 1.90710 0.00060 0.00259 0.00000 0.00260 1.90970 A4 1.91083 -0.00220 -0.00138 0.00000 -0.00139 1.90944 A5 1.89521 -0.00007 0.00088 0.00000 0.00088 1.89609 A6 1.87233 0.00062 0.00269 0.00000 0.00270 1.87502 A7 2.16904 0.00182 0.00709 0.00000 0.00708 2.17612 A8 2.02665 -0.00151 -0.00389 0.00000 -0.00390 2.02275 A9 2.08747 -0.00031 -0.00323 0.00000 -0.00324 2.08423 A10 2.12866 -0.00023 0.00083 0.00000 0.00082 2.12948 A11 2.12277 0.00040 -0.00031 0.00000 -0.00032 2.12245 A12 2.03153 -0.00014 -0.00038 0.00000 -0.00039 2.03114 A13 2.13145 -0.00032 -0.00113 0.00000 -0.00114 2.13031 A14 2.12257 0.00035 0.00127 0.00000 0.00126 2.12384 A15 2.02898 -0.00001 -0.00003 0.00000 -0.00004 2.02894 A16 2.17272 -0.00084 -0.00259 0.00000 -0.00260 2.17011 A17 2.08053 0.00122 0.00402 0.00000 0.00400 2.08453 A18 2.02991 -0.00038 -0.00146 0.00000 -0.00147 2.02843 A19 1.96297 0.00251 -0.00433 0.00000 -0.00435 1.95862 A20 1.87524 0.00103 0.01382 0.00000 0.01386 1.88910 A21 1.94542 -0.00411 -0.00890 0.00000 -0.00890 1.93653 A22 1.88990 -0.00072 -0.00569 0.00000 -0.00566 1.88423 A23 1.92408 0.00030 0.00444 0.00000 0.00436 1.92844 A24 1.86187 0.00102 0.00124 0.00000 0.00130 1.86317 D1 2.03081 0.00126 -0.01073 0.00000 -0.01074 2.02007 D2 -1.10219 0.00084 -0.00531 0.00000 -0.00532 -1.10751 D3 -2.12363 -0.00082 -0.01576 0.00000 -0.01575 -2.13938 D4 1.02655 -0.00124 -0.01034 0.00000 -0.01033 1.01622 D5 -0.08708 0.00044 -0.01328 0.00000 -0.01328 -0.10037 D6 3.06310 0.00003 -0.00786 0.00000 -0.00786 3.05524 D7 -0.80887 -0.00113 -0.07108 0.00000 -0.07111 -0.87998 D8 -2.88695 -0.00240 -0.07051 0.00000 -0.07052 -2.95747 D9 1.36227 -0.00199 -0.07545 0.00000 -0.07541 1.28687 D10 -2.92846 -0.00047 -0.06463 0.00000 -0.06466 -2.99313 D11 1.27664 -0.00174 -0.06406 0.00000 -0.06407 1.21257 D12 -0.75732 -0.00133 -0.06900 0.00000 -0.06896 -0.82628 D13 1.31567 0.00005 -0.06758 0.00000 -0.06761 1.24806 D14 -0.76241 -0.00121 -0.06701 0.00000 -0.06702 -0.82943 D15 -2.79637 -0.00081 -0.07195 0.00000 -0.07191 -2.86828 D16 3.14062 -0.00035 0.00328 0.00000 0.00328 -3.13928 D17 -0.02414 0.00091 0.01011 0.00000 0.01011 -0.01403 D18 -0.00984 0.00007 -0.00232 0.00000 -0.00232 -0.01216 D19 3.10858 0.00134 0.00451 0.00000 0.00451 3.11309 D20 0.02870 -0.00126 -0.01182 0.00000 -0.01183 0.01687 D21 -3.10423 -0.00131 -0.00410 0.00000 -0.00409 -3.10832 D22 -3.13466 -0.00016 -0.00573 0.00000 -0.00575 -3.14040 D23 0.01560 -0.00021 0.00198 0.00000 0.00199 0.01759 D24 -2.05249 -0.00183 0.00132 0.00000 0.00129 -2.05120 D25 0.01701 0.00049 0.01214 0.00000 0.01214 0.02915 D26 2.04782 0.00147 0.01283 0.00000 0.01283 2.06065 D27 1.08067 -0.00177 -0.00619 0.00000 -0.00620 1.07447 D28 -3.13302 0.00055 0.00463 0.00000 0.00465 -3.12837 D29 -1.10220 0.00152 0.00532 0.00000 0.00534 -1.09686 Item Value Threshold Converged? Maximum Force 0.004106 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.130307 0.001800 NO RMS Displacement 0.049792 0.001200 NO Predicted change in Energy=-8.430528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166722 -0.145723 -0.032407 2 6 0 -0.055940 0.288537 1.397680 3 6 0 0.811629 0.124458 2.374080 4 6 0 -0.529767 -3.642665 0.162664 5 6 0 -0.880030 -2.408522 0.460330 6 6 0 -0.818252 -1.250909 -0.503723 7 1 0 0.065275 0.725760 -0.673792 8 1 0 -1.005684 0.750998 1.606242 9 1 0 -1.222251 -2.181908 1.452378 10 1 0 -0.471158 -1.630050 -1.460478 11 1 0 -1.809380 -0.842029 -0.670310 12 1 0 1.179435 -0.514237 -0.143394 13 1 0 0.607558 0.448291 3.377000 14 1 0 1.758362 -0.355635 2.211055 15 1 0 -0.153004 -3.910446 -0.807611 16 1 0 -0.592099 -4.435818 0.883222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511062 0.000000 3 C 2.506009 1.316418 0.000000 4 C 3.570959 4.147786 4.569564 0.000000 5 C 2.541404 2.971847 3.597240 1.316966 0.000000 6 C 1.553624 2.562488 3.581884 2.499559 1.507741 7 H 1.086807 2.120578 3.195017 4.487413 3.464615 8 H 2.205406 1.076746 2.069965 4.649160 3.363252 9 H 2.877478 2.732467 3.210222 2.068020 1.073606 10 H 2.156271 3.467341 4.407684 2.586242 2.112510 11 H 2.190146 2.937570 4.131839 3.189799 2.143813 12 H 1.083378 2.132019 2.623144 3.578003 2.862550 13 H 3.488731 2.093671 1.073481 5.325541 4.345258 14 H 2.758714 2.090031 1.073951 4.498444 3.773658 15 H 3.856981 4.743858 5.228204 1.074752 2.095714 16 H 4.451864 4.782433 4.998922 1.073397 2.090855 6 7 8 9 10 6 C 0.000000 7 H 2.171811 0.000000 8 H 2.914569 2.519156 0.000000 9 H 2.203703 3.825292 2.944913 0.000000 10 H 1.086096 2.540960 3.919168 3.058336 0.000000 11 H 1.085020 2.443830 2.892465 2.577945 1.742464 12 H 2.159462 1.749362 3.071936 3.331023 2.388348 13 H 4.469924 4.096337 2.414491 3.737689 5.374414 14 H 3.848438 3.515438 3.038155 3.576998 4.480519 15 H 2.758268 4.643270 5.318158 3.039520 2.393253 16 H 3.481150 5.431236 5.253272 2.408555 3.657853 11 12 13 14 15 11 H 0.000000 12 H 3.052557 0.000000 13 H 4.887457 3.694141 0.000000 14 H 4.611684 2.429761 1.824850 0.000000 15 H 3.489644 3.708209 6.089993 5.040073 0.000000 16 H 4.100067 4.423920 5.613611 4.892412 1.824209 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691502 0.996092 0.412141 2 6 0 -1.627549 0.070087 -0.329235 3 6 0 -2.171491 -1.013297 0.183954 4 6 0 2.392653 -0.793090 0.215768 5 6 0 1.315139 -0.340536 -0.391321 6 6 0 0.740667 1.038647 -0.188550 7 1 0 -1.118349 1.995483 0.399064 8 1 0 -1.836739 0.333185 -1.352172 9 1 0 0.783627 -0.980751 -1.069738 10 1 0 1.384637 1.570945 0.505399 11 1 0 0.754763 1.596561 -1.119034 12 1 0 -0.623449 0.685791 1.447897 13 1 0 -2.830410 -1.642699 -0.383532 14 1 0 -1.966586 -1.322718 1.191745 15 1 0 2.939465 -0.199311 0.925356 16 1 0 2.765535 -1.783901 0.038472 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2935324 2.0839303 1.7352091 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5768921672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690596494 A.U. after 11 cycles Convg = 0.3140D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001179280 0.002518160 0.001979893 2 6 -0.001759393 -0.000774789 0.000708631 3 6 -0.000423150 -0.000870162 -0.000357265 4 6 0.001071509 0.000981089 0.000541913 5 6 -0.000376468 -0.002289202 0.000739015 6 6 0.003762761 -0.003926164 -0.004097187 7 1 -0.000611621 -0.001571041 -0.001934421 8 1 -0.000265731 0.001007181 -0.000774328 9 1 -0.001100228 0.000306701 0.000155226 10 1 -0.000932748 0.002546764 -0.000846490 11 1 -0.000520122 0.002232775 0.003778839 12 1 0.000133038 -0.000920626 0.000697832 13 1 -0.000117877 0.000221408 -0.000165820 14 1 0.000820349 0.000722327 -0.000009147 15 1 -0.001094880 -0.000130434 -0.000460100 16 1 0.000235281 -0.000053987 0.000043409 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097187 RMS 0.001533901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003065646 RMS 0.000960796 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 15 16 17 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.04991686 RMS(Int)= 0.00086831 Iteration 2 RMS(Cart)= 0.00146035 RMS(Int)= 0.00001863 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00001862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85549 -0.00022 0.00403 0.00000 0.00403 2.85952 R2 2.93592 -0.00038 0.00160 0.00000 0.00160 2.93752 R3 2.05377 -0.00006 -0.00230 0.00000 -0.00230 2.05147 R4 2.04729 0.00037 -0.00021 0.00000 -0.00021 2.04708 R5 2.48767 -0.00022 0.00091 0.00000 0.00091 2.48858 R6 2.03476 0.00052 -0.00202 0.00000 -0.00202 2.03274 R7 2.02859 -0.00007 -0.00030 0.00000 -0.00030 2.02828 R8 2.02947 0.00040 -0.00018 0.00000 -0.00018 2.02929 R9 2.48871 -0.00072 0.00116 0.00000 0.00116 2.48986 R10 2.03099 0.00006 0.00021 0.00000 0.00021 2.03120 R11 2.02843 0.00006 -0.00091 0.00000 -0.00091 2.02751 R12 2.84922 0.00161 -0.00243 0.00000 -0.00243 2.84679 R13 2.02882 0.00056 0.00294 0.00000 0.00294 2.03176 R14 2.05242 -0.00044 0.00024 0.00000 0.00024 2.05266 R15 2.05039 0.00074 -0.00345 0.00000 -0.00345 2.04694 A1 1.98027 -0.00090 -0.00068 0.00000 -0.00069 1.97958 A2 1.89054 0.00114 -0.00389 0.00000 -0.00389 1.88665 A3 1.90970 0.00093 0.00260 0.00000 0.00260 1.91230 A4 1.90944 -0.00182 -0.00139 0.00000 -0.00141 1.90804 A5 1.89609 0.00039 0.00088 0.00000 0.00088 1.89696 A6 1.87502 0.00031 0.00270 0.00000 0.00270 1.87773 A7 2.17612 0.00034 0.00708 0.00000 0.00707 2.18320 A8 2.02275 -0.00089 -0.00390 0.00000 -0.00390 2.01884 A9 2.08423 0.00055 -0.00324 0.00000 -0.00325 2.08098 A10 2.12948 -0.00049 0.00082 0.00000 0.00080 2.13029 A11 2.12245 0.00053 -0.00032 0.00000 -0.00033 2.12212 A12 2.03114 -0.00003 -0.00039 0.00000 -0.00040 2.03074 A13 2.13031 -0.00021 -0.00114 0.00000 -0.00115 2.12916 A14 2.12384 0.00020 0.00126 0.00000 0.00125 2.12509 A15 2.02894 0.00002 -0.00004 0.00000 -0.00005 2.02889 A16 2.17011 -0.00031 -0.00260 0.00000 -0.00262 2.16749 A17 2.08453 0.00055 0.00400 0.00000 0.00398 2.08851 A18 2.02843 -0.00024 -0.00147 0.00000 -0.00149 2.02694 A19 1.95862 0.00232 -0.00435 0.00000 -0.00437 1.95424 A20 1.88910 -0.00065 0.01386 0.00000 0.01389 1.90299 A21 1.93653 -0.00307 -0.00890 0.00000 -0.00889 1.92764 A22 1.88423 0.00066 -0.00566 0.00000 -0.00564 1.87860 A23 1.92844 -0.00035 0.00436 0.00000 0.00429 1.93273 A24 1.86317 0.00113 0.00130 0.00000 0.00136 1.86453 D1 2.02007 0.00126 -0.01074 0.00000 -0.01074 2.00933 D2 -1.10751 0.00072 -0.00532 0.00000 -0.00532 -1.11283 D3 -2.13938 -0.00083 -0.01575 0.00000 -0.01574 -2.15512 D4 1.01622 -0.00136 -0.01033 0.00000 -0.01032 1.00590 D5 -0.10037 0.00069 -0.01328 0.00000 -0.01329 -0.11365 D6 3.05524 0.00016 -0.00786 0.00000 -0.00787 3.04737 D7 -0.87998 -0.00055 -0.07111 0.00000 -0.07114 -0.95112 D8 -2.95747 -0.00235 -0.07052 0.00000 -0.07052 -3.02800 D9 1.28687 -0.00160 -0.07541 0.00000 -0.07537 1.21150 D10 -2.99313 -0.00010 -0.06466 0.00000 -0.06469 -3.05782 D11 1.21257 -0.00190 -0.06407 0.00000 -0.06408 1.14849 D12 -0.82628 -0.00115 -0.06896 0.00000 -0.06892 -0.89520 D13 1.24806 0.00032 -0.06761 0.00000 -0.06764 1.18041 D14 -0.82943 -0.00148 -0.06702 0.00000 -0.06703 -0.89646 D15 -2.86828 -0.00073 -0.07191 0.00000 -0.07187 -2.94015 D16 -3.13928 -0.00043 0.00328 0.00000 0.00328 -3.13600 D17 -0.01403 0.00058 0.01011 0.00000 0.01011 -0.00392 D18 -0.01216 0.00011 -0.00232 0.00000 -0.00232 -0.01448 D19 3.11309 0.00112 0.00451 0.00000 0.00451 3.11761 D20 0.01687 -0.00096 -0.01183 0.00000 -0.01184 0.00503 D21 -3.10832 -0.00108 -0.00409 0.00000 -0.00408 -3.11239 D22 -3.14040 -0.00013 -0.00575 0.00000 -0.00576 3.13702 D23 0.01759 -0.00025 0.00199 0.00000 0.00201 0.01960 D24 -2.05120 -0.00121 0.00129 0.00000 0.00127 -2.04993 D25 0.02915 -0.00019 0.01214 0.00000 0.01213 0.04128 D26 2.06065 0.00135 0.01283 0.00000 0.01283 2.07349 D27 1.07447 -0.00109 -0.00620 0.00000 -0.00621 1.06826 D28 -3.12837 -0.00007 0.00465 0.00000 0.00466 -3.12371 D29 -1.09686 0.00148 0.00534 0.00000 0.00536 -1.09150 Item Value Threshold Converged? Maximum Force 0.003066 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.132740 0.001800 NO RMS Displacement 0.050139 0.001200 NO Predicted change in Energy=-6.090473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180869 -0.163786 -0.029667 2 6 0 -0.049090 0.315702 1.387006 3 6 0 0.789655 0.148356 2.388368 4 6 0 -0.525005 -3.655295 0.130154 5 6 0 -0.859429 -2.425035 0.462777 6 6 0 -0.829351 -1.254141 -0.484595 7 1 0 0.106851 0.693208 -0.691930 8 1 0 -0.986155 0.813283 1.564227 9 1 0 -1.156677 -2.209170 1.473229 10 1 0 -0.531851 -1.627745 -1.460192 11 1 0 -1.818778 -0.828689 -0.600067 12 1 0 1.184541 -0.561284 -0.119718 13 1 0 0.574300 0.505005 3.377531 14 1 0 1.725505 -0.362132 2.258934 15 1 0 -0.196943 -3.907812 -0.861786 16 1 0 -0.557026 -4.460363 0.838664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513193 0.000000 3 C 2.512955 1.316899 0.000000 4 C 3.565730 4.192253 4.614717 0.000000 5 C 2.537315 3.003746 3.612439 1.317580 0.000000 6 C 1.554470 2.564391 3.583586 2.497215 1.506457 7 H 1.085592 2.118680 3.201768 4.470407 3.462728 8 H 2.203884 1.075678 2.067568 4.715656 3.422858 9 H 2.869027 2.758471 3.191177 2.072230 1.075159 10 H 2.167382 3.480887 4.439856 2.576860 2.107318 11 H 2.183126 2.896530 4.085251 3.193239 2.144367 12 H 1.083269 2.135690 2.636289 3.543711 2.826780 13 H 3.494433 2.094431 1.073322 5.390920 4.374529 14 H 2.768201 2.090193 1.073855 4.521219 3.763460 15 H 3.853944 4.787170 5.290498 1.074865 2.095705 16 H 4.445116 4.834198 5.045336 1.072915 2.091721 6 7 8 9 10 6 C 0.000000 7 H 2.170628 0.000000 8 H 2.914876 2.509846 0.000000 9 H 2.202793 3.835129 3.028626 0.000000 10 H 1.086221 2.526853 3.913070 3.055064 0.000000 11 H 1.083194 2.456147 2.841391 2.577336 1.741978 12 H 2.160774 1.750027 3.071975 3.276326 2.424914 13 H 4.469994 4.100541 2.412079 3.740240 5.401458 14 H 3.853559 3.527234 3.036003 3.512243 4.530930 15 H 2.753939 4.614165 5.366296 3.042822 2.380957 16 H 3.479229 5.416894 5.340593 2.414565 3.648163 11 12 13 14 15 11 H 0.000000 12 H 3.053223 0.000000 13 H 4.829787 3.706766 0.000000 14 H 4.577500 2.447507 1.824406 0.000000 15 H 3.489963 3.695728 6.167623 5.099661 0.000000 16 H 4.104999 4.376570 5.690397 4.901286 1.823870 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677774 0.980680 0.432904 2 6 0 -1.650183 0.091765 -0.311409 3 6 0 -2.190153 -1.008861 0.169505 4 6 0 2.418399 -0.773916 0.210341 5 6 0 1.319314 -0.354790 -0.383260 6 6 0 0.736751 1.023651 -0.210250 7 1 0 -1.090863 1.984252 0.459602 8 1 0 -1.887107 0.398010 -1.314985 9 1 0 0.770598 -1.024229 -1.021013 10 1 0 1.403977 1.583859 0.438481 11 1 0 0.706061 1.548697 -1.157189 12 1 0 -0.583498 0.638221 1.456284 13 1 0 -2.872212 -1.606653 -0.404481 14 1 0 -1.963161 -1.361265 1.158167 15 1 0 2.981331 -0.145155 0.876000 16 1 0 2.796756 -1.766907 0.062148 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4101597 2.0530581 1.7194855 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3385878172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691198034 A.U. after 11 cycles Convg = 0.3158D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001758409 0.001891700 0.002407307 2 6 -0.002127124 -0.002349682 0.000626903 3 6 0.000100497 -0.000785658 -0.001691284 4 6 0.000291346 0.001731032 0.000578135 5 6 -0.000438854 -0.002639107 0.002309961 6 6 0.004182426 -0.003520606 -0.003269156 7 1 -0.000528309 -0.000976909 -0.002537816 8 1 -0.001015356 0.001366475 -0.000768309 9 1 -0.000669762 -0.000275805 -0.000711754 10 1 0.000129016 0.003937127 -0.000797866 11 1 -0.001837426 0.002054023 0.003372447 12 1 0.000223455 -0.000777033 0.000533841 13 1 -0.000271251 0.000325720 -0.000175484 14 1 0.000833410 0.000354998 0.000062184 15 1 -0.000848183 -0.000086622 -0.000259244 16 1 0.000217707 -0.000249656 0.000320135 ------------------------------------------------------------------- Cartesian Forces: Max 0.004182426 RMS 0.001665660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002617387 RMS 0.001167980 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 16 17 18 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.556 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.05027072 RMS(Int)= 0.00085983 Iteration 2 RMS(Cart)= 0.00143556 RMS(Int)= 0.00001854 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85952 -0.00179 0.00403 0.00000 0.00403 2.86355 R2 2.93752 -0.00179 0.00160 0.00000 0.00160 2.93912 R3 2.05147 0.00081 -0.00230 0.00000 -0.00230 2.04918 R4 2.04708 0.00045 -0.00021 0.00000 -0.00021 2.04688 R5 2.48858 -0.00094 0.00091 0.00000 0.00091 2.48949 R6 2.03274 0.00139 -0.00202 0.00000 -0.00202 2.03072 R7 2.02828 0.00000 -0.00030 0.00000 -0.00030 2.02798 R8 2.02929 0.00055 -0.00018 0.00000 -0.00018 2.02911 R9 2.48986 -0.00155 0.00116 0.00000 0.00116 2.49102 R10 2.03120 0.00000 0.00021 0.00000 0.00021 2.03141 R11 2.02751 0.00039 -0.00091 0.00000 -0.00091 2.02660 R12 2.84679 0.00262 -0.00243 0.00000 -0.00243 2.84437 R13 2.03176 -0.00054 0.00294 0.00000 0.00294 2.03469 R14 2.05266 -0.00060 0.00024 0.00000 0.00024 2.05290 R15 2.04694 0.00213 -0.00345 0.00000 -0.00345 2.04349 A1 1.97958 -0.00256 -0.00069 0.00000 -0.00070 1.97888 A2 1.88665 0.00194 -0.00389 0.00000 -0.00390 1.88275 A3 1.91230 0.00124 0.00260 0.00000 0.00260 1.91490 A4 1.90804 -0.00138 -0.00141 0.00000 -0.00142 1.90661 A5 1.89696 0.00089 0.00088 0.00000 0.00088 1.89784 A6 1.87773 -0.00003 0.00270 0.00000 0.00271 1.88044 A7 2.18320 -0.00111 0.00707 0.00000 0.00707 2.19026 A8 2.01884 -0.00028 -0.00390 0.00000 -0.00391 2.01493 A9 2.08098 0.00140 -0.00325 0.00000 -0.00325 2.07773 A10 2.13029 -0.00075 0.00080 0.00000 0.00079 2.13108 A11 2.12212 0.00067 -0.00033 0.00000 -0.00034 2.12178 A12 2.03074 0.00009 -0.00040 0.00000 -0.00041 2.03033 A13 2.12916 -0.00011 -0.00115 0.00000 -0.00116 2.12801 A14 2.12509 0.00006 0.00125 0.00000 0.00124 2.12634 A15 2.02889 0.00006 -0.00005 0.00000 -0.00006 2.02884 A16 2.16749 0.00026 -0.00262 0.00000 -0.00264 2.16486 A17 2.08851 -0.00013 0.00398 0.00000 0.00397 2.09248 A18 2.02694 -0.00012 -0.00149 0.00000 -0.00151 2.02544 A19 1.95424 0.00212 -0.00437 0.00000 -0.00440 1.94985 A20 1.90299 -0.00227 0.01389 0.00000 0.01392 1.91691 A21 1.92764 -0.00201 -0.00889 0.00000 -0.00888 1.91876 A22 1.87860 0.00204 -0.00564 0.00000 -0.00561 1.87298 A23 1.93273 -0.00102 0.00429 0.00000 0.00421 1.93695 A24 1.86453 0.00119 0.00136 0.00000 0.00141 1.86594 D1 2.00933 0.00122 -0.01074 0.00000 -0.01074 1.99859 D2 -1.11283 0.00057 -0.00532 0.00000 -0.00533 -1.11816 D3 -2.15512 -0.00081 -0.01574 0.00000 -0.01574 -2.17086 D4 1.00590 -0.00146 -0.01032 0.00000 -0.01032 0.99558 D5 -0.11365 0.00092 -0.01329 0.00000 -0.01329 -0.12694 D6 3.04737 0.00027 -0.00787 0.00000 -0.00787 3.03950 D7 -0.95112 0.00011 -0.07114 0.00000 -0.07117 -1.02230 D8 -3.02800 -0.00225 -0.07052 0.00000 -0.07053 -3.09852 D9 1.21150 -0.00117 -0.07537 0.00000 -0.07533 1.13617 D10 -3.05782 0.00032 -0.06469 0.00000 -0.06473 -3.12255 D11 1.14849 -0.00204 -0.06408 0.00000 -0.06409 1.08441 D12 -0.89520 -0.00096 -0.06892 0.00000 -0.06888 -0.96408 D13 1.18041 0.00062 -0.06764 0.00000 -0.06768 1.11273 D14 -0.89646 -0.00174 -0.06703 0.00000 -0.06703 -0.96349 D15 -2.94015 -0.00066 -0.07187 0.00000 -0.07183 -3.01198 D16 -3.13600 -0.00050 0.00328 0.00000 0.00328 -3.13272 D17 -0.00392 0.00025 0.01011 0.00000 0.01011 0.00619 D18 -0.01448 0.00015 -0.00232 0.00000 -0.00232 -0.01679 D19 3.11761 0.00090 0.00451 0.00000 0.00451 3.12212 D20 0.00503 -0.00066 -0.01184 0.00000 -0.01186 -0.00683 D21 -3.11239 -0.00087 -0.00408 0.00000 -0.00406 -3.11645 D22 3.13702 -0.00011 -0.00576 0.00000 -0.00577 3.13124 D23 0.01960 -0.00031 0.00201 0.00000 0.00202 0.02162 D24 -2.04993 -0.00062 0.00127 0.00000 0.00124 -2.04869 D25 0.04128 -0.00084 0.01213 0.00000 0.01213 0.05341 D26 2.07349 0.00122 0.01283 0.00000 0.01284 2.08633 D27 1.06826 -0.00042 -0.00621 0.00000 -0.00621 1.06205 D28 -3.12371 -0.00064 0.00466 0.00000 0.00468 -3.11903 D29 -1.09150 0.00142 0.00536 0.00000 0.00538 -1.08612 Item Value Threshold Converged? Maximum Force 0.002617 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.134852 0.001800 NO RMS Displacement 0.050498 0.001200 NO Predicted change in Energy=-3.581292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194752 -0.182619 -0.025450 2 6 0 -0.041312 0.342303 1.376312 3 6 0 0.768072 0.174866 2.402156 4 6 0 -0.521687 -3.668139 0.096235 5 6 0 -0.839234 -2.442782 0.464062 6 6 0 -0.839738 -1.257942 -0.464217 7 1 0 0.147271 0.658498 -0.708195 8 1 0 -0.964481 0.872892 1.521297 9 1 0 -1.091376 -2.239116 1.490831 10 1 0 -0.592002 -1.624464 -1.456403 11 1 0 -1.825040 -0.817057 -0.528706 12 1 0 1.188701 -0.607606 -0.093928 13 1 0 0.542416 0.564709 3.376209 14 1 0 1.691992 -0.363934 2.307139 15 1 0 -0.242624 -3.903876 -0.914769 16 1 0 -0.524294 -4.485632 0.790361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515324 0.000000 3 C 2.519873 1.317381 0.000000 4 C 3.560469 4.237099 4.663630 0.000000 5 C 2.533196 3.037364 3.632041 1.318193 0.000000 6 C 1.555315 2.566285 3.585260 2.494857 1.505173 7 H 1.084377 2.116769 3.208360 4.451336 3.459091 8 H 2.202351 1.074610 2.065162 4.779940 3.482402 9 H 2.860491 2.789171 3.180468 2.076427 1.076713 10 H 2.178423 3.492236 4.469437 2.567535 2.102131 11 H 2.176083 2.855678 4.037090 3.196553 2.144850 12 H 1.083161 2.139361 2.649458 3.511189 2.791369 13 H 3.500093 2.095183 1.073162 5.459629 4.408465 14 H 2.777692 2.090347 1.073760 4.550411 3.758410 15 H 3.850966 4.829040 5.353470 1.074978 2.095690 16 H 4.438298 4.887286 5.097876 1.072433 2.092581 6 7 8 9 10 6 C 0.000000 7 H 2.169436 0.000000 8 H 2.915181 2.500518 0.000000 9 H 2.201871 3.842672 3.114743 0.000000 10 H 1.086345 2.513614 3.904130 3.051780 0.000000 11 H 1.081368 2.469714 2.792670 2.576634 1.741526 12 H 2.162086 1.750691 3.071973 3.220565 2.461959 13 H 4.470043 4.104545 2.409650 3.753048 5.425268 14 H 3.858669 3.538894 3.033832 3.453955 4.579281 15 H 2.749638 4.583661 5.410454 3.046099 2.368787 16 H 3.477276 5.399883 5.426031 2.420552 3.638518 11 12 13 14 15 11 H 0.000000 12 H 3.052136 0.000000 13 H 4.771005 3.719389 0.000000 14 H 4.540578 2.465320 1.823955 0.000000 15 H 3.490206 3.686173 6.244761 5.162812 0.000000 16 H 4.109783 4.330751 5.773251 4.919444 1.823525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664054 0.963640 0.452407 2 6 0 -1.672331 0.112917 -0.293148 3 6 0 -2.211444 -1.002701 0.154340 4 6 0 2.445239 -0.753350 0.205053 5 6 0 1.325512 -0.368645 -0.374470 6 6 0 0.732277 1.007255 -0.231233 7 1 0 -1.061584 1.970410 0.517666 8 1 0 -1.934291 0.461644 -1.275265 9 1 0 0.762690 -1.066490 -0.970753 10 1 0 1.419450 1.594488 0.371344 11 1 0 0.657417 1.498497 -1.191668 12 1 0 -0.545668 0.589448 1.461962 13 1 0 -2.916441 -1.567754 -0.424773 14 1 0 -1.965039 -1.397419 1.122041 15 1 0 3.020889 -0.090774 0.825696 16 1 0 2.831379 -1.746751 0.086054 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5415509 2.0203780 1.7028990 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0877750550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691549578 A.U. after 11 cycles Convg = 0.3170D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002288032 0.001468834 0.002784024 2 6 -0.002539260 -0.003926412 0.000637241 3 6 0.000678783 -0.000813273 -0.002983593 4 6 -0.000500807 0.002468922 0.000728628 5 6 -0.000361231 -0.003040453 0.003830882 6 6 0.004564143 -0.003219982 -0.002533036 7 1 -0.000367993 -0.000391050 -0.003136631 8 1 -0.001733577 0.001778546 -0.000813352 9 1 -0.000359748 -0.000823859 -0.001588259 10 1 0.001168937 0.005258224 -0.000798268 11 1 -0.003205355 0.001896127 0.003047403 12 1 0.000321857 -0.000583519 0.000358417 13 1 -0.000417909 0.000432570 -0.000197304 14 1 0.000826332 -0.000004042 0.000152723 15 1 -0.000591555 -0.000044896 -0.000080510 16 1 0.000229351 -0.000455738 0.000591636 ------------------------------------------------------------------- Cartesian Forces: Max 0.005258224 RMS 0.001998574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004235295 RMS 0.001615044 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 17 18 19 Eigenvalues --- 0.00001 0.00434 0.00644 0.01705 0.01774 Eigenvalues --- 0.03086 0.03202 0.03205 0.03311 0.03587 Eigenvalues --- 0.04108 0.05358 0.05622 0.09464 0.09908 Eigenvalues --- 0.11369 0.12928 0.15820 0.15979 0.16000 Eigenvalues --- 0.16001 0.16020 0.16124 0.21053 0.21887 Eigenvalues --- 0.22483 0.23736 0.31198 0.31978 0.34978 Eigenvalues --- 0.35174 0.35467 0.35700 0.35852 0.36534 Eigenvalues --- 0.36662 0.36714 0.36800 0.36821 0.41815 Eigenvalues --- 0.63030 0.635241000.000001000.000001000.00000 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=-2.97150929D-03. Quartic linear search produced a step of 0.81931. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.07726500 RMS(Int)= 0.00194762 Iteration 2 RMS(Cart)= 0.00340385 RMS(Int)= 0.00001766 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00001747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86355 -0.00335 0.00330 -0.00783 -0.00453 2.85902 R2 2.93912 -0.00294 0.00131 -0.01242 -0.01111 2.92801 R3 2.04918 0.00169 -0.00188 0.00526 0.00338 2.05255 R4 2.04688 0.00050 -0.00017 0.00050 0.00033 2.04721 R5 2.48949 -0.00164 0.00075 -0.00139 -0.00064 2.48885 R6 2.03072 0.00226 -0.00165 0.00461 0.00296 2.03367 R7 2.02798 0.00007 -0.00025 0.00061 0.00037 2.02835 R8 2.02911 0.00070 -0.00015 0.00033 0.00018 2.02929 R9 2.49102 -0.00238 0.00095 -0.00191 -0.00096 2.49006 R10 2.03141 -0.00007 0.00018 -0.00030 -0.00013 2.03129 R11 2.02660 0.00073 -0.00075 0.00186 0.00111 2.02771 R12 2.84437 0.00364 -0.00199 0.00474 0.00275 2.84712 R13 2.03469 -0.00159 0.00241 -0.00619 -0.00379 2.03091 R14 2.05290 -0.00078 0.00019 0.00029 0.00048 2.05338 R15 2.04349 0.00351 -0.00283 0.00733 0.00450 2.04799 A1 1.97888 -0.00424 -0.00057 -0.00767 -0.00824 1.97064 A2 1.88275 0.00273 -0.00320 0.00783 0.00463 1.88737 A3 1.91490 0.00151 0.00213 -0.00001 0.00211 1.91701 A4 1.90661 -0.00090 -0.00116 0.00320 0.00203 1.90865 A5 1.89784 0.00143 0.00072 -0.00032 0.00039 1.89823 A6 1.88044 -0.00040 0.00222 -0.00281 -0.00059 1.87984 A7 2.19026 -0.00254 0.00579 -0.01183 -0.00605 2.18421 A8 2.01493 0.00032 -0.00321 0.00514 0.00193 2.01686 A9 2.07773 0.00223 -0.00267 0.00689 0.00422 2.08195 A10 2.13108 -0.00101 0.00065 -0.00164 -0.00100 2.13008 A11 2.12178 0.00081 -0.00028 0.00064 0.00035 2.12212 A12 2.03033 0.00019 -0.00034 0.00099 0.00064 2.03097 A13 2.12801 -0.00001 -0.00095 0.00276 0.00181 2.12982 A14 2.12634 -0.00008 0.00102 -0.00267 -0.00166 2.12468 A15 2.02884 0.00009 -0.00005 -0.00011 -0.00017 2.02867 A16 2.16486 0.00087 -0.00216 0.00440 0.00224 2.16709 A17 2.09248 -0.00083 0.00325 -0.00702 -0.00378 2.08871 A18 2.02544 -0.00004 -0.00123 0.00286 0.00162 2.02706 A19 1.94985 0.00192 -0.00360 -0.00114 -0.00477 1.94507 A20 1.91691 -0.00385 0.01140 -0.02643 -0.01499 1.90192 A21 1.91876 -0.00094 -0.00728 0.01962 0.01238 1.93113 A22 1.87298 0.00340 -0.00460 0.01230 0.00764 1.88063 A23 1.93695 -0.00173 0.00345 -0.00310 0.00031 1.93726 A24 1.86594 0.00121 0.00116 -0.00214 -0.00092 1.86502 D1 1.99859 0.00116 -0.00880 0.00791 -0.00089 1.99770 D2 -1.11816 0.00040 -0.00436 -0.00186 -0.00622 -1.12438 D3 -2.17086 -0.00077 -0.01289 0.01253 -0.00037 -2.17123 D4 0.99558 -0.00153 -0.00845 0.00276 -0.00570 0.98988 D5 -0.12694 0.00113 -0.01089 0.01361 0.00273 -0.12421 D6 3.03950 0.00037 -0.00645 0.00384 -0.00260 3.03690 D7 -1.02230 0.00083 -0.05831 -0.06683 -0.12514 -1.14744 D8 -3.09852 -0.00210 -0.05779 -0.06416 -0.12198 3.06268 D9 1.13617 -0.00072 -0.06172 -0.05748 -0.11917 1.01700 D10 -3.12255 0.00078 -0.05303 -0.07401 -0.12703 3.03360 D11 1.08441 -0.00215 -0.05251 -0.07134 -0.12388 0.96053 D12 -0.96408 -0.00077 -0.05644 -0.06466 -0.12106 -1.08514 D13 1.11273 0.00095 -0.05545 -0.07225 -0.12769 0.98504 D14 -0.96349 -0.00198 -0.05492 -0.06958 -0.12454 -1.08803 D15 -3.01198 -0.00060 -0.05885 -0.06290 -0.12172 -3.13370 D16 -3.13272 -0.00057 0.00269 -0.00757 -0.00489 -3.13761 D17 0.00619 -0.00008 0.00828 -0.01675 -0.00847 -0.00228 D18 -0.01679 0.00019 -0.00190 0.00249 0.00059 -0.01620 D19 3.12212 0.00068 0.00370 -0.00669 -0.00299 3.11913 D20 -0.00683 -0.00036 -0.00972 0.01617 0.00644 -0.00038 D21 -3.11645 -0.00067 -0.00333 0.00659 0.00327 -3.11318 D22 3.13124 -0.00007 -0.00473 0.00815 0.00341 3.13466 D23 0.02162 -0.00038 0.00166 -0.00142 0.00024 0.02186 D24 -2.04869 -0.00005 0.00102 0.00580 0.00682 -2.04188 D25 0.05341 -0.00145 0.00994 -0.01946 -0.00954 0.04387 D26 2.08633 0.00105 0.01052 -0.01651 -0.00599 2.08034 D27 1.06205 0.00024 -0.00509 0.01487 0.00979 1.07184 D28 -3.11903 -0.00117 0.00383 -0.01038 -0.00656 -3.12559 D29 -1.08612 0.00134 0.00441 -0.00744 -0.00301 -1.08913 Item Value Threshold Converged? Maximum Force 0.004235 0.000450 NO RMS Force 0.001615 0.000300 NO Maximum Displacement 0.213612 0.001800 NO RMS Displacement 0.077686 0.001200 NO Predicted change in Energy=-9.042446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212447 -0.213046 -0.010521 2 6 0 -0.038639 0.381499 1.357842 3 6 0 0.738757 0.220503 2.408715 4 6 0 -0.519465 -3.687339 0.043255 5 6 0 -0.807411 -2.473412 0.467240 6 6 0 -0.856916 -1.256818 -0.420107 7 1 0 0.221182 0.596558 -0.734549 8 1 0 -0.939639 0.962180 1.453545 9 1 0 -0.998972 -2.306018 1.511406 10 1 0 -0.661826 -1.581433 -1.438569 11 1 0 -1.845570 -0.812907 -0.415668 12 1 0 1.187045 -0.685568 -0.032836 13 1 0 0.510297 0.663479 3.359331 14 1 0 1.635481 -0.368300 2.360124 15 1 0 -0.296257 -3.893054 -0.987905 16 1 0 -0.489100 -4.526221 0.711630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512926 0.000000 3 C 2.513497 1.317041 0.000000 4 C 3.550957 4.302879 4.738116 0.000000 5 C 2.525395 3.087831 3.662941 1.317685 0.000000 6 C 1.549438 2.552404 3.568037 2.497200 1.506631 7 H 1.086165 2.119401 3.207712 4.416482 3.453552 8 H 2.202713 1.076174 2.068682 4.876831 3.576811 9 H 2.857329 2.858070 3.195023 2.072062 1.074709 10 H 2.162443 3.472950 4.473276 2.578936 2.109249 11 H 2.181607 2.799454 3.965327 3.198675 2.148157 12 H 1.083336 2.138906 2.642555 3.453779 2.724760 13 H 3.494698 2.094469 1.073356 5.566542 4.465494 14 H 2.769311 2.090321 1.073855 4.585595 3.739282 15 H 3.841421 4.882694 5.434117 1.074910 2.096213 16 H 4.429125 4.970535 5.188363 1.073019 2.091667 6 7 8 9 10 6 C 0.000000 7 H 2.167066 0.000000 8 H 2.905403 2.503786 0.000000 9 H 2.202668 3.867563 3.269248 0.000000 10 H 1.086600 2.453363 3.861537 3.056313 0.000000 11 H 1.083750 2.521853 2.732325 2.580644 1.743046 12 H 2.157332 1.751897 3.073627 3.128771 2.489374 13 H 4.454320 4.104623 2.413205 3.809282 5.425251 14 H 3.838123 3.536693 3.036990 3.378670 4.602105 15 H 2.754355 4.526428 5.472469 3.042869 2.383344 16 H 3.479240 5.370177 5.556615 2.414314 3.650338 11 12 13 14 15 11 H 0.000000 12 H 3.059334 0.000000 13 H 4.688330 3.712777 0.000000 14 H 4.474417 2.455200 1.824562 0.000000 15 H 3.495015 3.660643 6.349094 5.231137 0.000000 16 H 4.110902 4.256090 5.911185 4.951735 1.823872 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648685 0.925048 0.480594 2 6 0 -1.701065 0.141242 -0.272458 3 6 0 -2.238559 -0.990537 0.133464 4 6 0 2.490805 -0.709506 0.195757 5 6 0 1.340326 -0.385241 -0.358810 6 6 0 0.709681 0.979678 -0.262788 7 1 0 -1.019806 1.935277 0.627089 8 1 0 -2.001290 0.557123 -1.218534 9 1 0 0.781963 -1.127904 -0.898886 10 1 0 1.390013 1.620743 0.291182 11 1 0 0.590321 1.422258 -1.244821 12 1 0 -0.493166 0.486078 1.458723 13 1 0 -2.980929 -1.507799 -0.443961 14 1 0 -1.951287 -1.448821 1.061158 15 1 0 3.067729 -0.004142 0.765892 16 1 0 2.901428 -1.696920 0.107594 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7983098 1.9732669 1.6834620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9527273676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692143667 A.U. after 11 cycles Convg = 0.4685D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001399198 0.004159286 0.002868014 2 6 -0.001801100 -0.002655907 0.001051029 3 6 0.000001800 -0.000849790 -0.001388343 4 6 0.000096236 0.001618116 0.000697805 5 6 -0.000994706 -0.002517335 0.001970645 6 6 0.003956155 -0.004927883 -0.005492284 7 1 -0.000649872 -0.000963876 -0.001831534 8 1 -0.000478005 0.001037896 -0.000911607 9 1 -0.000907552 0.000251130 0.000017931 10 1 0.000023655 0.003046913 -0.000268111 11 1 -0.000921249 0.001894070 0.003294293 12 1 0.000134450 -0.000363478 -0.000048279 13 1 -0.000297510 0.000132057 -0.000154533 14 1 0.000940273 0.000349195 0.000055263 15 1 -0.000967758 -0.000020587 -0.000149133 16 1 0.000465984 -0.000189808 0.000288843 ------------------------------------------------------------------- Cartesian Forces: Max 0.005492284 RMS 0.001830991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003118386 RMS 0.001109254 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 18 19 20 Trust test= 6.57D-01 RLast= 3.73D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00003 0.00433 0.00657 0.01618 0.01751 Eigenvalues --- 0.02481 0.03204 0.03210 0.03226 0.03505 Eigenvalues --- 0.04468 0.05373 0.05678 0.09117 0.09464 Eigenvalues --- 0.11472 0.12875 0.15844 0.15979 0.16000 Eigenvalues --- 0.16002 0.16017 0.16153 0.21024 0.21934 Eigenvalues --- 0.22539 0.23663 0.31127 0.32013 0.35008 Eigenvalues --- 0.35227 0.35477 0.35687 0.35973 0.36602 Eigenvalues --- 0.36663 0.36773 0.36801 0.36856 0.41809 Eigenvalues --- 0.63032 0.635121000.000001000.000001000.00000 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=-2.10502547D-03. Quartic linear search produced a step of 0.27836. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.06893689 RMS(Int)= 0.00156974 Iteration 2 RMS(Cart)= 0.00199168 RMS(Int)= 0.00009095 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00009094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85902 -0.00173 -0.00126 0.00593 0.00466 2.86368 R2 2.92801 -0.00004 -0.00309 0.01100 0.00791 2.93592 R3 2.05255 0.00050 0.00094 -0.00437 -0.00343 2.04913 R4 2.04721 0.00028 0.00009 -0.00006 0.00003 2.04724 R5 2.48885 -0.00076 -0.00018 0.00115 0.00097 2.48982 R6 2.03367 0.00088 0.00082 -0.00328 -0.00245 2.03122 R7 2.02835 -0.00002 0.00010 -0.00075 -0.00064 2.02771 R8 2.02929 0.00059 0.00005 0.00065 0.00070 2.02999 R9 2.49006 -0.00165 -0.00027 0.00095 0.00068 2.49075 R10 2.03129 -0.00005 -0.00004 0.00043 0.00040 2.03168 R11 2.02771 0.00034 0.00031 -0.00152 -0.00122 2.02650 R12 2.84712 0.00228 0.00077 0.00031 0.00108 2.84820 R13 2.03091 0.00022 -0.00105 0.00636 0.00531 2.03621 R14 2.05338 -0.00065 0.00013 -0.00167 -0.00154 2.05184 R15 2.04799 0.00163 0.00125 -0.00418 -0.00293 2.04506 A1 1.97064 -0.00312 -0.00229 0.00079 -0.00155 1.96909 A2 1.88737 0.00232 0.00129 -0.00293 -0.00173 1.88564 A3 1.91701 0.00102 0.00059 0.00915 0.00972 1.92673 A4 1.90865 -0.00096 0.00057 -0.01634 -0.01580 1.89285 A5 1.89823 0.00107 0.00011 0.00382 0.00392 1.90215 A6 1.87984 -0.00024 -0.00017 0.00558 0.00542 1.88526 A7 2.18421 -0.00093 -0.00168 0.01293 0.01122 2.19543 A8 2.01686 -0.00035 0.00054 -0.00949 -0.00899 2.00788 A9 2.08195 0.00129 0.00117 -0.00322 -0.00208 2.07987 A10 2.13008 -0.00068 -0.00028 -0.00152 -0.00188 2.12820 A11 2.12212 0.00064 0.00010 0.00246 0.00248 2.12460 A12 2.03097 0.00005 0.00018 -0.00081 -0.00071 2.03026 A13 2.12982 -0.00019 0.00050 -0.00372 -0.00327 2.12655 A14 2.12468 0.00010 -0.00046 0.00355 0.00303 2.12771 A15 2.02867 0.00009 -0.00005 0.00028 0.00018 2.02885 A16 2.16709 0.00059 0.00062 -0.00532 -0.00470 2.16239 A17 2.08871 0.00009 -0.00105 0.00891 0.00786 2.09656 A18 2.02706 -0.00068 0.00045 -0.00363 -0.00318 2.02387 A19 1.94507 0.00182 -0.00133 0.00900 0.00735 1.95242 A20 1.90192 -0.00142 -0.00417 0.02563 0.02134 1.92326 A21 1.93113 -0.00225 0.00344 -0.04291 -0.03945 1.89168 A22 1.88063 0.00213 0.00213 0.00748 0.00926 1.88989 A23 1.93726 -0.00131 0.00009 -0.00489 -0.00506 1.93220 A24 1.86502 0.00112 -0.00026 0.00788 0.00788 1.87290 D1 1.99770 0.00088 -0.00025 -0.00183 -0.00208 1.99562 D2 -1.12438 0.00040 -0.00173 -0.01552 -0.01723 -1.14161 D3 -2.17123 -0.00071 -0.00010 -0.02392 -0.02404 -2.19527 D4 0.98988 -0.00119 -0.00159 -0.03761 -0.03920 0.95068 D5 -0.12421 0.00090 0.00076 -0.01384 -0.01309 -0.13730 D6 3.03690 0.00042 -0.00072 -0.02753 -0.02825 3.00865 D7 -1.14744 0.00152 -0.03483 -0.04325 -0.07806 -1.22550 D8 3.06268 -0.00130 -0.03396 -0.07428 -0.10837 2.95431 D9 1.01700 -0.00051 -0.03317 -0.07435 -0.10735 0.90965 D10 3.03360 0.00129 -0.03536 -0.02868 -0.06406 2.96954 D11 0.96053 -0.00153 -0.03448 -0.05970 -0.09437 0.86616 D12 -1.08514 -0.00074 -0.03370 -0.05977 -0.09335 -1.17849 D13 0.98504 0.00151 -0.03554 -0.02834 -0.06387 0.92118 D14 -1.08803 -0.00132 -0.03467 -0.05937 -0.09418 -1.18221 D15 -3.13370 -0.00052 -0.03388 -0.05943 -0.09316 3.05632 D16 -3.13761 -0.00023 -0.00136 -0.00836 -0.00973 3.13585 D17 -0.00228 0.00042 -0.00236 0.01702 0.01465 0.01237 D18 -0.01620 0.00024 0.00016 0.00575 0.00593 -0.01027 D19 3.11913 0.00089 -0.00083 0.03113 0.03031 -3.13375 D20 -0.00038 -0.00075 0.00179 -0.03054 -0.02875 -0.02913 D21 -3.11318 -0.00091 0.00091 -0.02862 -0.02770 -3.14088 D22 3.13466 -0.00032 0.00095 -0.00931 -0.00836 3.12629 D23 0.02186 -0.00049 0.00007 -0.00739 -0.00732 0.01454 D24 -2.04188 -0.00122 0.00190 -0.00839 -0.00653 -2.04841 D25 0.04387 -0.00053 -0.00266 0.03307 0.03043 0.07431 D26 2.08034 0.00134 -0.00167 0.04428 0.04262 2.12296 D27 1.07184 -0.00105 0.00273 -0.01005 -0.00737 1.06448 D28 -3.12559 -0.00037 -0.00183 0.03140 0.02960 -3.09599 D29 -1.08913 0.00151 -0.00084 0.04261 0.04179 -1.04734 Item Value Threshold Converged? Maximum Force 0.003118 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.212328 0.001800 NO RMS Displacement 0.069063 0.001200 NO Predicted change in Energy=-5.980282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235574 -0.237233 0.003763 2 6 0 -0.028231 0.408100 1.349264 3 6 0 0.715343 0.271556 2.428341 4 6 0 -0.526689 -3.716053 -0.008165 5 6 0 -0.785571 -2.512412 0.462443 6 6 0 -0.853211 -1.272517 -0.391809 7 1 0 0.253500 0.545582 -0.746369 8 1 0 -0.909475 1.021873 1.394545 9 1 0 -0.937174 -2.365994 1.519147 10 1 0 -0.731023 -1.566919 -1.429755 11 1 0 -1.822415 -0.799266 -0.303309 12 1 0 1.202887 -0.725037 0.002207 13 1 0 0.472621 0.762953 3.350826 14 1 0 1.608094 -0.325900 2.427381 15 1 0 -0.370167 -3.893458 -1.056932 16 1 0 -0.472649 -4.575172 0.631353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515394 0.000000 3 C 2.523415 1.317556 0.000000 4 C 3.561373 4.370321 4.835311 0.000000 5 C 2.535658 3.144742 3.723973 1.318046 0.000000 6 C 1.553623 2.556638 3.577397 2.494929 1.507204 7 H 1.084352 2.118951 3.219810 4.394903 3.448510 8 H 2.197899 1.074876 2.066820 4.956013 3.657230 9 H 2.864149 2.924146 3.242547 2.079385 1.077518 10 H 2.181135 3.481029 4.511859 2.584849 2.115974 11 H 2.155341 2.721732 3.879277 3.205256 2.143896 12 H 1.083352 2.148072 2.667775 3.455100 2.713022 13 H 3.501341 2.093568 1.073016 5.687085 4.544647 14 H 2.786682 2.092523 1.074225 4.688531 3.790969 15 H 3.854864 4.940657 5.538303 1.075120 2.094838 16 H 4.439951 5.054295 5.303891 1.072376 2.093187 6 7 8 9 10 6 C 0.000000 7 H 2.157778 0.000000 8 H 2.908341 2.482515 0.000000 9 H 2.203292 3.876538 3.390270 0.000000 10 H 1.085788 2.428778 3.835409 3.062195 0.000000 11 H 1.082199 2.512836 2.651926 2.561178 1.746227 12 H 2.163914 1.753903 3.074472 3.094141 2.549370 13 H 4.461870 4.108805 2.409204 3.890100 5.452616 14 H 3.860303 3.559086 3.036675 3.386039 4.678578 15 H 2.746826 4.493382 5.519154 3.048085 2.383693 16 H 3.478394 5.352340 5.665703 2.425785 3.655750 11 12 13 14 15 11 H 0.000000 12 H 3.041596 0.000000 13 H 4.589164 3.736396 0.000000 14 H 4.410117 2.490978 1.824185 0.000000 15 H 3.500142 3.692582 6.466899 5.364832 0.000000 16 H 4.117394 4.245796 6.065035 5.060783 1.823607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639620 0.900350 0.496468 2 6 0 -1.726751 0.159081 -0.255253 3 6 0 -2.285525 -0.974452 0.117346 4 6 0 2.539917 -0.674807 0.191833 5 6 0 1.365765 -0.404917 -0.342742 6 6 0 0.704910 0.948250 -0.280507 7 1 0 -0.978049 1.917505 0.659812 8 1 0 -2.044716 0.623764 -1.170854 9 1 0 0.806064 -1.180818 -0.838481 10 1 0 1.390453 1.640388 0.198981 11 1 0 0.510560 1.325336 -1.276092 12 1 0 -0.471289 0.443702 1.464346 13 1 0 -3.056789 -1.444442 -0.461985 14 1 0 -2.004359 -1.470472 1.027768 15 1 0 3.121311 0.077774 0.693316 16 1 0 2.974633 -1.653765 0.140323 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0482168 1.9109553 1.6489006 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2812425198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692278677 A.U. after 11 cycles Convg = 0.5810D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002055378 0.000856569 0.002166460 2 6 -0.000892121 -0.003419428 -0.000107204 3 6 0.001259990 -0.000357636 -0.003169245 4 6 -0.001734624 0.001935230 0.000746002 5 6 0.000285719 -0.001189629 0.002365082 6 6 0.001524142 -0.001447765 -0.000691472 7 1 0.000538481 0.000429920 -0.002015805 8 1 -0.001832942 0.000771197 -0.000327088 9 1 0.000311761 -0.000381535 -0.001676828 10 1 0.001516448 0.003347788 0.000096832 11 1 -0.003494215 0.000097225 0.001197562 12 1 0.000324246 0.000299027 0.000239059 13 1 -0.000547747 -0.000029668 0.000116785 14 1 0.000055208 -0.000505982 0.000172700 15 1 0.000354725 0.000086044 0.000265295 16 1 0.000275552 -0.000491358 0.000621866 ------------------------------------------------------------------- Cartesian Forces: Max 0.003494215 RMS 0.001397888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005139333 RMS 0.001486235 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 20 21 Trust test= 2.26D-01 RLast= 2.96D-01 DXMaxT set to 1.06D-01 Maximum step size ( 0.106) exceeded in linear search. -- Step size scaled by 0.986 Quartic linear search produced a step of -0.35825. Iteration 1 RMS(Cart)= 0.02473467 RMS(Int)= 0.00020156 Iteration 2 RMS(Cart)= 0.00025318 RMS(Int)= 0.00002015 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86368 -0.00411 -0.00167 0.00000 -0.00167 2.86201 R2 2.93592 -0.00137 -0.00283 0.00000 -0.00283 2.93309 R3 2.04913 0.00171 0.00123 0.00000 0.00123 2.05036 R4 2.04724 0.00015 -0.00001 0.00000 -0.00001 2.04723 R5 2.48982 -0.00183 -0.00035 0.00000 -0.00035 2.48947 R6 2.03122 0.00193 0.00088 0.00000 0.00088 2.03210 R7 2.02771 0.00021 0.00023 0.00000 0.00023 2.02794 R8 2.02999 0.00033 -0.00025 0.00000 -0.00025 2.02974 R9 2.49075 -0.00220 -0.00024 0.00000 -0.00024 2.49050 R10 2.03168 -0.00022 -0.00014 0.00000 -0.00014 2.03154 R11 2.02650 0.00078 0.00044 0.00000 0.00044 2.02693 R12 2.84820 0.00133 -0.00039 0.00000 -0.00039 2.84781 R13 2.03621 -0.00174 -0.00190 0.00000 -0.00190 2.03431 R14 2.05184 -0.00083 0.00055 0.00000 0.00055 2.05239 R15 2.04506 0.00327 0.00105 0.00000 0.00105 2.04611 A1 1.96909 -0.00514 0.00056 0.00000 0.00057 1.96965 A2 1.88564 0.00267 0.00062 0.00000 0.00064 1.88628 A3 1.92673 0.00081 -0.00348 0.00000 -0.00348 1.92325 A4 1.89285 0.00073 0.00566 0.00000 0.00567 1.89852 A5 1.90215 0.00200 -0.00140 0.00000 -0.00140 1.90075 A6 1.88526 -0.00093 -0.00194 0.00000 -0.00194 1.88332 A7 2.19543 -0.00315 -0.00402 0.00000 -0.00401 2.19142 A8 2.00788 0.00106 0.00322 0.00000 0.00323 2.01110 A9 2.07987 0.00209 0.00074 0.00000 0.00075 2.08062 A10 2.12820 -0.00055 0.00067 0.00000 0.00069 2.12889 A11 2.12460 0.00034 -0.00089 0.00000 -0.00087 2.12373 A12 2.03026 0.00022 0.00025 0.00000 0.00027 2.03053 A13 2.12655 0.00013 0.00117 0.00000 0.00118 2.12773 A14 2.12771 -0.00022 -0.00108 0.00000 -0.00107 2.12664 A15 2.02885 0.00010 -0.00007 0.00000 -0.00005 2.02880 A16 2.16239 0.00180 0.00168 0.00000 0.00168 2.16408 A17 2.09656 -0.00106 -0.00282 0.00000 -0.00282 2.09375 A18 2.02387 -0.00074 0.00114 0.00000 0.00114 2.02501 A19 1.95242 -0.00109 -0.00263 0.00000 -0.00256 1.94986 A20 1.92326 -0.00269 -0.00765 0.00000 -0.00762 1.91564 A21 1.89168 0.00180 0.01413 0.00000 0.01413 1.90581 A22 1.88989 0.00345 -0.00332 0.00000 -0.00324 1.88664 A23 1.93220 -0.00167 0.00181 0.00000 0.00187 1.93407 A24 1.87290 0.00018 -0.00282 0.00000 -0.00288 1.87002 D1 1.99562 0.00012 0.00074 0.00000 0.00074 1.99636 D2 -1.14161 0.00015 0.00617 0.00000 0.00617 -1.13544 D3 -2.19527 -0.00034 0.00861 0.00000 0.00862 -2.18665 D4 0.95068 -0.00031 0.01404 0.00000 0.01404 0.96473 D5 -0.13730 0.00057 0.00469 0.00000 0.00469 -0.13261 D6 3.00865 0.00060 0.01012 0.00000 0.01012 3.01877 D7 -1.22550 0.00183 0.02796 0.00000 0.02796 -1.19754 D8 2.95431 0.00002 0.03882 0.00000 0.03885 2.99316 D9 0.90965 0.00026 0.03846 0.00000 0.03842 0.94807 D10 2.96954 0.00120 0.02295 0.00000 0.02295 2.99250 D11 0.86616 -0.00061 0.03381 0.00000 0.03385 0.90001 D12 -1.17849 -0.00036 0.03344 0.00000 0.03342 -1.14508 D13 0.92118 0.00080 0.02288 0.00000 0.02288 0.94405 D14 -1.18221 -0.00101 0.03374 0.00000 0.03377 -1.14844 D15 3.05632 -0.00076 0.03338 0.00000 0.03334 3.08966 D16 3.13585 0.00032 0.00349 0.00000 0.00349 3.13934 D17 0.01237 -0.00035 -0.00525 0.00000 -0.00524 0.00713 D18 -0.01027 0.00029 -0.00212 0.00000 -0.00213 -0.01240 D19 -3.13375 -0.00038 -0.01086 0.00000 -0.01086 3.13858 D20 -0.02913 0.00041 0.01030 0.00000 0.01030 -0.01883 D21 -3.14088 0.00026 0.00992 0.00000 0.00992 -3.13096 D22 3.12629 -0.00016 0.00300 0.00000 0.00300 3.12929 D23 0.01454 -0.00031 0.00262 0.00000 0.00262 0.01717 D24 -2.04841 0.00053 0.00234 0.00000 0.00235 -2.04606 D25 0.07431 -0.00119 -0.01090 0.00000 -0.01091 0.06340 D26 2.12296 0.00014 -0.01527 0.00000 -0.01527 2.10769 D27 1.06448 0.00067 0.00264 0.00000 0.00265 1.06713 D28 -3.09599 -0.00106 -0.01060 0.00000 -0.01061 -3.10661 D29 -1.04734 0.00027 -0.01497 0.00000 -0.01497 -1.06232 Item Value Threshold Converged? Maximum Force 0.005139 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.076131 0.001800 NO RMS Displacement 0.024739 0.001200 NO Predicted change in Energy=-6.541059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227351 -0.228526 -0.001546 2 6 0 -0.031943 0.398752 1.352348 3 6 0 0.723771 0.253145 2.421536 4 6 0 -0.523940 -3.705980 0.010330 5 6 0 -0.793342 -2.498416 0.464330 6 6 0 -0.854604 -1.266843 -0.401996 7 1 0 0.242081 0.563952 -0.742484 8 1 0 -0.920474 1.001119 1.415795 9 1 0 -0.959252 -2.344317 1.516758 10 1 0 -0.706305 -1.572335 -1.433620 11 1 0 -1.831500 -0.803569 -0.343596 12 1 0 1.197272 -0.711031 -0.010576 13 1 0 0.486007 0.727358 3.354389 14 1 0 1.618024 -0.341550 2.403518 15 1 0 -0.343499 -3.893768 -1.032693 16 1 0 -0.478232 -4.557889 0.660442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514510 0.000000 3 C 2.519874 1.317372 0.000000 4 C 3.557704 4.346481 4.800559 0.000000 5 C 2.532045 3.124402 3.701807 1.317916 0.000000 6 C 1.552124 2.555132 3.574068 2.495744 1.506999 7 H 1.085002 2.119127 3.215532 4.402934 3.450594 8 H 2.199633 1.075341 2.067492 4.928422 3.628800 9 H 2.861790 2.900234 3.224593 2.076763 1.076512 10 H 2.174482 3.478731 4.498858 2.582767 2.113625 11 H 2.164841 2.749583 3.910499 3.202962 2.145465 12 H 1.083346 2.144796 2.658760 3.454378 2.717136 13 H 3.498988 2.093901 1.073138 5.644218 4.516060 14 H 2.780482 2.091745 1.074093 4.651316 3.771898 15 H 3.850082 4.920490 5.501605 1.075045 2.095339 16 H 4.436153 5.024560 5.262349 1.072606 2.092650 6 7 8 9 10 6 C 0.000000 7 H 2.161125 0.000000 8 H 2.907293 2.490144 0.000000 9 H 2.203070 3.873680 3.347183 0.000000 10 H 1.086079 2.437381 3.845478 3.060174 0.000000 11 H 1.082755 2.515743 2.679985 2.568197 1.745055 12 H 2.161558 1.753185 3.074222 3.106601 2.527945 13 H 4.459204 4.107380 2.410660 3.860162 5.443825 14 H 3.852397 3.551124 3.036829 3.382273 4.651985 15 H 2.749499 4.505374 5.503446 3.046252 2.383573 16 H 3.478709 5.359133 5.627496 2.421685 3.653853 11 12 13 14 15 11 H 0.000000 12 H 3.048429 0.000000 13 H 4.624896 3.727982 0.000000 14 H 4.433882 2.478185 1.824330 0.000000 15 H 3.498333 3.680831 6.425681 5.317272 0.000000 16 H 4.115136 4.249223 6.010070 5.020969 1.823709 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642830 0.909353 0.490913 2 6 0 -1.717737 0.152753 -0.261330 3 6 0 -2.268616 -0.980451 0.123183 4 6 0 2.522475 -0.687371 0.193299 5 6 0 1.356506 -0.397973 -0.348613 6 6 0 0.706606 0.959655 -0.274319 7 1 0 -0.993023 1.924131 0.648453 8 1 0 -2.029843 0.600105 -1.188058 9 1 0 0.796952 -1.162125 -0.860326 10 1 0 1.390950 1.634015 0.232118 11 1 0 0.538777 1.360656 -1.265978 12 1 0 -0.478826 0.458987 1.462464 13 1 0 -3.029774 -1.467502 -0.455648 14 1 0 -1.984893 -1.463127 1.039807 15 1 0 3.102853 0.048730 0.719643 16 1 0 2.948402 -1.669665 0.128728 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9559723 1.9328947 1.6611276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5177888698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692343986 A.U. after 10 cycles Convg = 0.8148D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001807555 0.001994102 0.002443177 2 6 -0.001242531 -0.003146490 0.000288442 3 6 0.000797052 -0.000519885 -0.002532135 4 6 -0.001077173 0.001823384 0.000700161 5 6 -0.000171691 -0.001652339 0.002240403 6 6 0.002366961 -0.002642653 -0.002462105 7 1 0.000094771 -0.000071101 -0.001942997 8 1 -0.001338853 0.000850269 -0.000531862 9 1 -0.000103961 -0.000157385 -0.001057747 10 1 0.000992469 0.003244073 -0.000011886 11 1 -0.002514232 0.000729255 0.001944537 12 1 0.000255969 0.000053336 0.000138817 13 1 -0.000455852 0.000023998 0.000018402 14 1 0.000374982 -0.000201521 0.000126801 15 1 -0.000126687 0.000052768 0.000135465 16 1 0.000341220 -0.000379811 0.000502526 ------------------------------------------------------------------- Cartesian Forces: Max 0.003244073 RMS 0.001402302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004463296 RMS 0.001254599 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 Eigenvalues --- 0.00101 0.00356 0.00628 0.01225 0.01727 Eigenvalues --- 0.03047 0.03205 0.03217 0.03281 0.03548 Eigenvalues --- 0.04211 0.05383 0.05980 0.07346 0.09384 Eigenvalues --- 0.11992 0.12714 0.15721 0.15927 0.15985 Eigenvalues --- 0.16000 0.16003 0.16076 0.19661 0.21449 Eigenvalues --- 0.21999 0.23916 0.30082 0.31509 0.34972 Eigenvalues --- 0.35282 0.35539 0.35623 0.36125 0.36507 Eigenvalues --- 0.36664 0.36679 0.36803 0.36811 0.40939 Eigenvalues --- 0.62709 0.632451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.17871937D-03. Quartic linear search produced a step of 0.01411. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.159 Iteration 1 RMS(Cart)= 0.02756149 RMS(Int)= 0.00038935 Iteration 2 RMS(Cart)= 0.00069388 RMS(Int)= 0.00006084 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00006084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86201 -0.00327 -0.00002 -0.00784 -0.00787 2.85414 R2 2.93309 -0.00099 -0.00004 0.00091 0.00087 2.93396 R3 2.05036 0.00128 0.00002 0.00360 0.00362 2.05397 R4 2.04723 0.00020 0.00000 0.00048 0.00048 2.04771 R5 2.48947 -0.00145 0.00000 -0.00148 -0.00148 2.48799 R6 2.03210 0.00155 0.00001 0.00352 0.00354 2.03564 R7 2.02794 0.00013 0.00000 0.00029 0.00029 2.02823 R8 2.02974 0.00042 0.00000 0.00123 0.00123 2.03097 R9 2.49050 -0.00201 0.00000 -0.00268 -0.00268 2.48782 R10 2.03154 -0.00016 0.00000 -0.00027 -0.00027 2.03127 R11 2.02693 0.00062 0.00001 0.00153 0.00153 2.02847 R12 2.84781 0.00166 -0.00001 0.00757 0.00756 2.85538 R13 2.03431 -0.00104 -0.00003 -0.00296 -0.00298 2.03133 R14 2.05239 -0.00077 0.00001 -0.00204 -0.00203 2.05036 R15 2.04611 0.00269 0.00001 0.00737 0.00739 2.05350 A1 1.96965 -0.00446 0.00001 -0.00582 -0.00581 1.96385 A2 1.88628 0.00256 0.00001 0.01378 0.01378 1.90007 A3 1.92325 0.00090 -0.00005 0.00087 0.00081 1.92406 A4 1.89852 0.00013 0.00008 -0.00725 -0.00715 1.89137 A5 1.90075 0.00167 -0.00002 0.00113 0.00111 1.90186 A6 1.88332 -0.00069 -0.00003 -0.00271 -0.00276 1.88055 A7 2.19142 -0.00236 -0.00006 -0.00898 -0.00911 2.18231 A8 2.01110 0.00056 0.00005 0.00126 0.00123 2.01233 A9 2.08062 0.00181 0.00001 0.00791 0.00785 2.08847 A10 2.12889 -0.00060 0.00001 -0.00402 -0.00401 2.12488 A11 2.12373 0.00044 -0.00001 0.00337 0.00336 2.12709 A12 2.03053 0.00016 0.00000 0.00067 0.00067 2.03120 A13 2.12773 0.00001 0.00002 0.00048 0.00050 2.12823 A14 2.12664 -0.00010 -0.00002 -0.00082 -0.00084 2.12580 A15 2.02880 0.00009 0.00000 0.00035 0.00035 2.02915 A16 2.16408 0.00137 0.00002 0.00367 0.00363 2.16771 A17 2.09375 -0.00064 -0.00004 -0.00311 -0.00321 2.09054 A18 2.02501 -0.00072 0.00002 -0.00006 -0.00011 2.02491 A19 1.94986 -0.00009 -0.00004 0.01411 0.01406 1.96392 A20 1.91564 -0.00223 -0.00011 -0.01860 -0.01896 1.89668 A21 1.90581 0.00035 0.00020 -0.00920 -0.00903 1.89678 A22 1.88664 0.00298 -0.00005 0.02568 0.02573 1.91237 A23 1.93407 -0.00151 0.00003 -0.01629 -0.01617 1.91790 A24 1.87002 0.00053 -0.00004 0.00396 0.00385 1.87387 D1 1.99636 0.00039 0.00001 0.03355 0.03356 2.02992 D2 -1.13544 0.00024 0.00009 0.01068 0.01080 -1.12465 D3 -2.18665 -0.00049 0.00012 0.03020 0.03029 -2.15637 D4 0.96473 -0.00064 0.00020 0.00733 0.00753 0.97225 D5 -0.13261 0.00069 0.00007 0.03552 0.03558 -0.09703 D6 3.01877 0.00054 0.00014 0.01265 0.01282 3.03159 D7 -1.19754 0.00173 0.00039 0.02465 0.02500 -1.17254 D8 2.99316 -0.00046 0.00055 -0.00425 -0.00359 2.98957 D9 0.94807 -0.00002 0.00054 0.00703 0.00752 0.95559 D10 2.99250 0.00125 0.00032 0.01595 0.01623 3.00873 D11 0.90001 -0.00094 0.00048 -0.01294 -0.01236 0.88765 D12 -1.14508 -0.00049 0.00047 -0.00166 -0.00125 -1.14632 D13 0.94405 0.00106 0.00032 0.02263 0.02290 0.96695 D14 -1.14844 -0.00112 0.00048 -0.00626 -0.00569 -1.15412 D15 3.08966 -0.00068 0.00047 0.00501 0.00543 3.09509 D16 3.13934 0.00012 0.00005 -0.01297 -0.01295 3.12639 D17 0.00713 -0.00007 -0.00007 -0.01537 -0.01547 -0.00835 D18 -0.01240 0.00027 -0.00003 0.01070 0.01069 -0.00170 D19 3.13858 0.00008 -0.00015 0.00829 0.00817 -3.13644 D20 -0.01883 -0.00001 0.00015 0.01056 0.01069 -0.00814 D21 -3.13096 -0.00016 0.00014 -0.01052 -0.01037 -3.14132 D22 3.12929 -0.00022 0.00004 0.00765 0.00769 3.13698 D23 0.01717 -0.00037 0.00004 -0.01342 -0.01337 0.00380 D24 -2.04606 -0.00010 0.00003 -0.03280 -0.03290 -2.07896 D25 0.06340 -0.00097 -0.00015 -0.03023 -0.03023 0.03316 D26 2.10769 0.00059 -0.00022 -0.01932 -0.01958 2.08811 D27 1.06713 0.00004 0.00004 -0.01253 -0.01261 1.05451 D28 -3.10661 -0.00083 -0.00015 -0.00996 -0.00995 -3.11655 D29 -1.06232 0.00074 -0.00021 0.00094 0.00071 -1.06161 Item Value Threshold Converged? Maximum Force 0.004463 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.080684 0.001800 NO RMS Displacement 0.027547 0.001200 NO Predicted change in Energy=-4.822443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231112 -0.218016 0.004682 2 6 0 -0.045299 0.385464 1.361352 3 6 0 0.733978 0.264121 2.415584 4 6 0 -0.544490 -3.719249 0.012353 5 6 0 -0.790195 -2.506752 0.462512 6 6 0 -0.833455 -1.270954 -0.405854 7 1 0 0.233180 0.574808 -0.738832 8 1 0 -0.952264 0.962306 1.432439 9 1 0 -0.968200 -2.352543 1.511327 10 1 0 -0.666329 -1.548369 -1.441395 11 1 0 -1.816933 -0.812461 -0.347588 12 1 0 1.209521 -0.683623 -0.006210 13 1 0 0.492329 0.727890 3.352854 14 1 0 1.648903 -0.298853 2.383217 15 1 0 -0.361505 -3.912957 -1.028997 16 1 0 -0.518938 -4.570709 0.665490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510346 0.000000 3 C 2.509537 1.316587 0.000000 4 C 3.586119 4.349443 4.824649 0.000000 5 C 2.547742 3.118925 3.716898 1.316497 0.000000 6 C 1.552585 2.547141 3.574047 2.500509 1.511002 7 H 1.086916 2.127011 3.208997 4.428088 3.462157 8 H 2.198187 1.077212 2.073029 4.909162 3.605743 9 H 2.874811 2.893255 3.249927 2.072278 1.074932 10 H 2.160180 3.461327 4.485785 2.615520 2.135111 11 H 2.161469 2.737551 3.911687 3.193444 2.140344 12 H 1.083602 2.141902 2.643756 3.505984 2.746337 13 H 3.489016 2.091024 1.073291 5.657825 4.523478 14 H 2.770216 2.093518 1.074744 4.704368 3.809610 15 H 3.882303 4.928507 5.523875 1.074903 2.094227 16 H 4.466003 5.027148 5.292278 1.073418 2.091579 6 7 8 9 10 6 C 0.000000 7 H 2.157642 0.000000 8 H 2.894976 2.503967 0.000000 9 H 2.205351 3.882771 3.315826 0.000000 10 H 1.085005 2.410517 3.826770 3.075124 0.000000 11 H 1.086665 2.506102 2.658184 2.558860 1.749818 12 H 2.162967 1.753175 3.074428 3.135393 2.515225 13 H 4.458808 4.102742 2.414497 3.874718 5.432189 14 H 3.858238 3.537619 3.043119 3.439050 4.642117 15 H 2.755217 4.536284 5.493255 3.042403 2.419559 16 H 3.483545 5.386478 5.602699 2.416099 3.687171 11 12 13 14 15 11 H 0.000000 12 H 3.048371 0.000000 13 H 4.625867 3.713496 0.000000 14 H 4.442196 2.459770 1.825393 0.000000 15 H 3.492229 3.734008 6.439497 5.361594 0.000000 16 H 4.103115 4.306762 6.026586 5.089094 1.824476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660752 0.914058 0.478109 2 6 0 -1.707526 0.135682 -0.283167 3 6 0 -2.277297 -0.974737 0.136035 4 6 0 2.538106 -0.681285 0.190999 5 6 0 1.364565 -0.400264 -0.335301 6 6 0 0.703633 0.956521 -0.261600 7 1 0 -1.009793 1.934692 0.611769 8 1 0 -1.994185 0.556433 -1.232473 9 1 0 0.813366 -1.165910 -0.850514 10 1 0 1.357297 1.651643 0.254893 11 1 0 0.544160 1.344954 -1.263861 12 1 0 -0.514904 0.483366 1.461687 13 1 0 -3.027237 -1.478323 -0.443571 14 1 0 -2.021813 -1.422733 1.078958 15 1 0 3.118498 0.057267 0.713590 16 1 0 2.970240 -1.661241 0.119064 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9916438 1.9206618 1.6534938 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3735702522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692562066 A.U. after 11 cycles Convg = 0.1906D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000846668 -0.000642141 0.001233067 2 6 0.000355509 0.000347921 -0.000950922 3 6 -0.000077551 -0.000106823 -0.000203087 4 6 -0.000042167 0.000042638 0.000007064 5 6 0.000135301 0.001058882 -0.001014241 6 6 -0.000226296 -0.000079588 -0.000749490 7 1 -0.000134335 -0.000212325 0.000011114 8 1 -0.000280549 -0.000440971 0.000186483 9 1 0.000314257 0.000793746 0.000024445 10 1 -0.000450097 -0.000433250 0.000324313 11 1 -0.000385797 -0.000151876 0.000517823 12 1 0.000161355 0.000008934 0.000298107 13 1 -0.000154320 -0.000352453 0.000307790 14 1 -0.000178576 0.000192224 -0.000150758 15 1 0.000058453 -0.000001149 0.000109407 16 1 0.000058146 -0.000023769 0.000048884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233067 RMS 0.000436804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002801778 RMS 0.000635662 Search for a local minimum. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 Trust test= 4.52D-01 RLast= 1.06D-01 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00062 0.00404 0.00647 0.01720 0.01979 Eigenvalues --- 0.03199 0.03210 0.03236 0.03442 0.04125 Eigenvalues --- 0.04979 0.05411 0.05990 0.09258 0.10040 Eigenvalues --- 0.12665 0.13349 0.15840 0.15969 0.15985 Eigenvalues --- 0.16000 0.16007 0.16435 0.21433 0.21892 Eigenvalues --- 0.22851 0.23860 0.31479 0.32601 0.35188 Eigenvalues --- 0.35425 0.35544 0.35724 0.36133 0.36659 Eigenvalues --- 0.36671 0.36771 0.36802 0.36932 0.41150 Eigenvalues --- 0.62998 0.635671000.000001000.000001000.00000 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=-1.62435816D-04. Quartic linear search produced a step of -0.11836. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.02098951 RMS(Int)= 0.00018604 Iteration 2 RMS(Cart)= 0.00034099 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85414 -0.00081 0.00093 -0.00242 -0.00149 2.85265 R2 2.93396 -0.00026 -0.00010 0.00068 0.00058 2.93454 R3 2.05397 -0.00016 -0.00043 0.00031 -0.00012 2.05385 R4 2.04771 0.00014 -0.00006 0.00016 0.00011 2.04782 R5 2.48799 -0.00026 0.00018 -0.00047 -0.00030 2.48769 R6 2.03564 0.00001 -0.00042 0.00062 0.00020 2.03584 R7 2.02823 0.00015 -0.00003 0.00026 0.00022 2.02845 R8 2.03097 -0.00025 -0.00015 -0.00018 -0.00032 2.03065 R9 2.48782 -0.00006 0.00032 -0.00045 -0.00013 2.48769 R10 2.03127 -0.00010 0.00003 -0.00018 -0.00015 2.03112 R11 2.02847 0.00005 -0.00018 0.00032 0.00014 2.02860 R12 2.85538 -0.00199 -0.00090 -0.00182 -0.00272 2.85266 R13 2.03133 0.00009 0.00035 -0.00048 -0.00013 2.03120 R14 2.05036 -0.00027 0.00024 -0.00071 -0.00047 2.04990 R15 2.05350 0.00031 -0.00087 0.00147 0.00060 2.05410 A1 1.96385 -0.00202 0.00069 -0.00718 -0.00649 1.95735 A2 1.90007 0.00077 -0.00163 0.00279 0.00116 1.90122 A3 1.92406 0.00035 -0.00010 0.00009 0.00000 1.92406 A4 1.89137 0.00030 0.00085 0.00067 0.00151 1.89288 A5 1.90186 0.00085 -0.00013 0.00333 0.00319 1.90505 A6 1.88055 -0.00019 0.00033 0.00061 0.00093 1.88149 A7 2.18231 -0.00023 0.00108 -0.00118 -0.00013 2.18218 A8 2.01233 0.00016 -0.00015 -0.00020 -0.00038 2.01196 A9 2.08847 0.00007 -0.00093 0.00153 0.00058 2.08905 A10 2.12488 0.00026 0.00047 0.00032 0.00079 2.12567 A11 2.12709 -0.00027 -0.00040 -0.00048 -0.00089 2.12620 A12 2.03120 0.00000 -0.00008 0.00020 0.00012 2.03132 A13 2.12823 0.00005 -0.00006 0.00015 0.00010 2.12832 A14 2.12580 -0.00004 0.00010 -0.00017 -0.00008 2.12572 A15 2.02915 -0.00001 -0.00004 0.00003 -0.00001 2.02914 A16 2.16771 0.00079 -0.00043 0.00258 0.00215 2.16986 A17 2.09054 0.00035 0.00038 0.00088 0.00126 2.09180 A18 2.02491 -0.00114 0.00001 -0.00349 -0.00348 2.02142 A19 1.96392 -0.00280 -0.00166 -0.00569 -0.00736 1.95656 A20 1.89668 0.00147 0.00224 0.00442 0.00669 1.90338 A21 1.89678 0.00075 0.00107 -0.00032 0.00073 1.89751 A22 1.91237 0.00055 -0.00305 0.00429 0.00125 1.91362 A23 1.91790 0.00047 0.00191 -0.00403 -0.00214 1.91576 A24 1.87387 -0.00032 -0.00046 0.00172 0.00126 1.87514 D1 2.02992 -0.00007 -0.00397 -0.00751 -0.01148 2.01844 D2 -1.12465 0.00044 -0.00128 0.00569 0.00441 -1.12024 D3 -2.15637 -0.00046 -0.00358 -0.00935 -0.01292 -2.16929 D4 0.97225 0.00005 -0.00089 0.00385 0.00296 0.97522 D5 -0.09703 -0.00002 -0.00421 -0.00688 -0.01109 -0.10813 D6 3.03159 0.00049 -0.00152 0.00632 0.00479 3.03638 D7 -1.17254 0.00028 -0.00296 -0.02836 -0.03132 -1.20386 D8 2.98957 0.00039 0.00043 -0.03314 -0.03272 2.95685 D9 0.95559 -0.00044 -0.00089 -0.03743 -0.03831 0.91728 D10 3.00873 0.00039 -0.00192 -0.02779 -0.02971 2.97901 D11 0.88765 0.00049 0.00146 -0.03257 -0.03111 0.85654 D12 -1.14632 -0.00034 0.00015 -0.03686 -0.03670 -1.18303 D13 0.96695 -0.00002 -0.00271 -0.03071 -0.03343 0.93353 D14 -1.15412 0.00008 0.00067 -0.03549 -0.03482 -1.18894 D15 3.09509 -0.00075 -0.00064 -0.03977 -0.04041 3.05468 D16 3.12639 0.00065 0.00153 0.01428 0.01582 -3.14097 D17 -0.00835 0.00036 0.00183 0.00867 0.01050 0.00215 D18 -0.00170 0.00013 -0.00127 0.00056 -0.00071 -0.00241 D19 -3.13644 -0.00017 -0.00097 -0.00505 -0.00603 3.14072 D20 -0.00814 -0.00005 -0.00127 -0.00280 -0.00407 -0.01221 D21 -3.14132 0.00017 0.00123 0.00217 0.00340 -3.13793 D22 3.13698 -0.00016 -0.00091 -0.00535 -0.00626 3.13071 D23 0.00380 0.00006 0.00158 -0.00039 0.00120 0.00500 D24 -2.07896 -0.00030 0.00389 0.00161 0.00553 -2.07343 D25 0.03316 0.00009 0.00358 0.00643 0.00999 0.04316 D26 2.08811 0.00030 0.00232 0.00870 0.01101 2.09912 D27 1.05451 -0.00051 0.00149 -0.00316 -0.00165 1.05287 D28 -3.11655 -0.00011 0.00118 0.00166 0.00282 -3.11373 D29 -1.06161 0.00010 -0.00008 0.00392 0.00384 -1.05777 Item Value Threshold Converged? Maximum Force 0.002802 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.066630 0.001800 NO RMS Displacement 0.020997 0.001200 NO Predicted change in Energy=-7.157592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238813 -0.224598 0.002518 2 6 0 -0.041580 0.394330 1.350505 3 6 0 0.721293 0.263695 2.415373 4 6 0 -0.540150 -3.716889 0.006392 5 6 0 -0.780333 -2.505752 0.462946 6 6 0 -0.839550 -1.267555 -0.398532 7 1 0 0.254924 0.560094 -0.749312 8 1 0 -0.944738 0.978658 1.409483 9 1 0 -0.935282 -2.351676 1.515363 10 1 0 -0.698905 -1.540189 -1.439008 11 1 0 -1.820044 -0.806331 -0.312329 12 1 0 1.211720 -0.701845 0.004179 13 1 0 0.471141 0.727409 3.350574 14 1 0 1.628665 -0.311611 2.395215 15 1 0 -0.377019 -3.908765 -1.038507 16 1 0 -0.497541 -4.568873 0.658074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509556 0.000000 3 C 2.508602 1.316429 0.000000 4 C 3.578114 4.354001 4.820734 0.000000 5 C 2.540535 3.121537 3.706304 1.316427 0.000000 6 C 1.552890 2.541210 3.563568 2.500568 1.509564 7 H 1.086853 2.127117 3.212567 4.415406 3.455537 8 H 2.197310 1.077318 2.073318 4.917369 3.614426 9 H 2.862108 2.892478 3.224039 2.072904 1.074864 10 H 2.165200 3.457719 4.486336 2.617710 2.134565 11 H 2.162507 2.714689 3.878622 3.195475 2.137775 12 H 1.083658 2.141250 2.643225 3.487053 2.726321 13 H 3.488520 2.091435 1.073409 5.653144 4.511974 14 H 2.768439 2.092722 1.074573 4.691071 3.788297 15 H 3.877638 4.933206 5.526753 1.074822 2.094151 16 H 4.454739 5.031972 5.284635 1.073490 2.091534 6 7 8 9 10 6 C 0.000000 7 H 2.158986 0.000000 8 H 2.885387 2.504952 0.000000 9 H 2.201699 3.876048 3.332030 0.000000 10 H 1.084758 2.407625 3.810371 3.072896 0.000000 11 H 1.086981 2.522611 2.630016 2.551735 1.750687 12 H 2.165621 1.753766 3.073969 3.100845 2.536947 13 H 4.444500 4.108991 2.415714 3.850556 5.426886 14 H 3.848498 3.540492 3.042838 3.392614 4.650618 15 H 2.756718 4.522575 5.495623 3.042768 2.423668 16 H 3.483114 5.371521 5.616022 2.417132 3.689339 11 12 13 14 15 11 H 0.000000 12 H 3.050031 0.000000 13 H 4.584620 3.713432 0.000000 14 H 4.412384 2.458287 1.825414 0.000000 15 H 3.497821 3.727684 6.440304 5.362158 0.000000 16 H 4.104560 4.278207 6.019842 5.065835 1.824460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655463 0.908136 0.488999 2 6 0 -1.711737 0.145549 -0.273567 3 6 0 -2.271608 -0.976213 0.127903 4 6 0 2.539319 -0.674771 0.187877 5 6 0 1.360939 -0.401535 -0.331493 6 6 0 0.697711 0.953202 -0.271499 7 1 0 -0.998295 1.928100 0.641933 8 1 0 -2.003449 0.580467 -1.215036 9 1 0 0.801733 -1.175050 -0.825755 10 1 0 1.356964 1.660479 0.220278 11 1 0 0.519581 1.320203 -1.279025 12 1 0 -0.500653 0.460978 1.463883 13 1 0 -3.019346 -1.476277 -0.457785 14 1 0 -2.005973 -1.440108 1.060076 15 1 0 3.125453 0.071796 0.692184 16 1 0 2.969019 -1.656799 0.129921 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0163066 1.9243643 1.6574112 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5360178019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692618559 A.U. after 10 cycles Convg = 0.9086D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000630057 0.000246824 0.000505144 2 6 -0.000216362 -0.000313131 -0.000295639 3 6 -0.000108086 -0.000147246 0.000110493 4 6 -0.000010980 -0.000014077 0.000108395 5 6 0.000255145 0.000478582 -0.000535126 6 6 -0.000390032 -0.000206400 -0.000500272 7 1 -0.000103830 -0.000177388 -0.000015123 8 1 -0.000001328 -0.000166509 0.000117550 9 1 0.000139711 0.000475552 0.000139835 10 1 -0.000087115 -0.000224668 0.000249564 11 1 -0.000040342 0.000040897 0.000114299 12 1 -0.000047526 -0.000095447 -0.000027749 13 1 0.000027843 -0.000060147 0.000094551 14 1 -0.000005582 0.000171495 -0.000095449 15 1 -0.000004649 -0.000009065 0.000027896 16 1 -0.000036926 0.000000729 0.000001631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630057 RMS 0.000231872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001562230 RMS 0.000350640 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 20 21 22 23 24 Trust test= 7.89D-01 RLast= 1.10D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00218 0.00389 0.00646 0.01721 0.02019 Eigenvalues --- 0.02955 0.03209 0.03225 0.03477 0.03804 Eigenvalues --- 0.04232 0.05409 0.05709 0.09168 0.10108 Eigenvalues --- 0.12393 0.13114 0.15644 0.15968 0.15985 Eigenvalues --- 0.16000 0.16006 0.16195 0.20902 0.21376 Eigenvalues --- 0.22740 0.23053 0.31714 0.32464 0.34673 Eigenvalues --- 0.35276 0.35525 0.35561 0.35816 0.36653 Eigenvalues --- 0.36662 0.36782 0.36799 0.36924 0.38926 Eigenvalues --- 0.62993 0.637791000.000001000.000001000.00000 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=-1.36880557D-04. Quartic linear search produced a step of 0.12584. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.03413348 RMS(Int)= 0.00057372 Iteration 2 RMS(Cart)= 0.00074727 RMS(Int)= 0.00001339 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85265 -0.00022 -0.00019 -0.00151 -0.00169 2.85095 R2 2.93454 -0.00014 0.00007 0.00672 0.00680 2.94133 R3 2.05385 -0.00012 -0.00002 -0.00099 -0.00101 2.05285 R4 2.04782 0.00000 0.00001 -0.00001 0.00000 2.04782 R5 2.48769 0.00004 -0.00004 -0.00025 -0.00029 2.48740 R6 2.03584 -0.00008 0.00003 -0.00047 -0.00045 2.03539 R7 2.02845 0.00005 0.00003 0.00016 0.00018 2.02863 R8 2.03065 -0.00009 -0.00004 -0.00026 -0.00030 2.03035 R9 2.48769 -0.00004 -0.00002 -0.00023 -0.00024 2.48744 R10 2.03112 -0.00003 -0.00002 -0.00014 -0.00016 2.03096 R11 2.02860 0.00000 0.00002 -0.00008 -0.00007 2.02854 R12 2.85266 -0.00090 -0.00034 -0.00324 -0.00359 2.84908 R13 2.03120 0.00018 -0.00002 0.00086 0.00085 2.03204 R14 2.04990 -0.00019 -0.00006 -0.00181 -0.00186 2.04803 R15 2.05410 0.00006 0.00008 0.00056 0.00063 2.05473 A1 1.95735 -0.00123 -0.00082 -0.00478 -0.00560 1.95176 A2 1.90122 0.00060 0.00015 0.00377 0.00391 1.90513 A3 1.92406 0.00028 0.00000 -0.00054 -0.00053 1.92353 A4 1.89288 0.00015 0.00019 -0.00192 -0.00173 1.89115 A5 1.90505 0.00035 0.00040 0.00319 0.00359 1.90863 A6 1.88149 -0.00011 0.00012 0.00044 0.00055 1.88204 A7 2.18218 -0.00009 -0.00002 0.00053 0.00050 2.18268 A8 2.01196 0.00013 -0.00005 -0.00053 -0.00059 2.01137 A9 2.08905 -0.00003 0.00007 -0.00001 0.00005 2.08910 A10 2.12567 0.00015 0.00010 0.00060 0.00070 2.12636 A11 2.12620 -0.00013 -0.00011 -0.00052 -0.00064 2.12556 A12 2.03132 -0.00002 0.00001 -0.00007 -0.00006 2.03125 A13 2.12832 0.00002 0.00001 -0.00060 -0.00059 2.12774 A14 2.12572 -0.00002 -0.00001 0.00047 0.00046 2.12618 A15 2.02914 0.00000 0.00000 0.00013 0.00013 2.02926 A16 2.16986 0.00055 0.00027 0.00304 0.00330 2.17316 A17 2.09180 0.00016 0.00016 0.00264 0.00279 2.09460 A18 2.02142 -0.00071 -0.00044 -0.00561 -0.00606 2.01537 A19 1.95656 -0.00156 -0.00093 -0.00228 -0.00326 1.95330 A20 1.90338 0.00076 0.00084 0.00961 0.01046 1.91383 A21 1.89751 0.00028 0.00009 -0.00761 -0.00757 1.88994 A22 1.91362 0.00040 0.00016 0.00374 0.00389 1.91751 A23 1.91576 0.00035 -0.00027 -0.00602 -0.00635 1.90942 A24 1.87514 -0.00016 0.00016 0.00278 0.00297 1.87811 D1 2.01844 0.00001 -0.00144 0.02799 0.02656 2.04499 D2 -1.12024 0.00013 0.00055 0.03223 0.03279 -1.08746 D3 -2.16929 -0.00018 -0.00163 0.02510 0.02347 -2.14582 D4 0.97522 -0.00007 0.00037 0.02933 0.02970 1.00491 D5 -0.10813 0.00020 -0.00140 0.02758 0.02618 -0.08194 D6 3.03638 0.00032 0.00060 0.03181 0.03241 3.06879 D7 -1.20386 0.00034 -0.00394 0.04583 0.04188 -1.16198 D8 2.95685 0.00033 -0.00412 0.03597 0.03185 2.98870 D9 0.91728 -0.00005 -0.00482 0.03157 0.02677 0.94405 D10 2.97901 0.00026 -0.00374 0.04539 0.04164 3.02065 D11 0.85654 0.00026 -0.00391 0.03553 0.03161 0.88815 D12 -1.18303 -0.00013 -0.00462 0.03113 0.02653 -1.15650 D13 0.93353 0.00012 -0.00421 0.04418 0.03996 0.97349 D14 -1.18894 0.00012 -0.00438 0.03432 0.02993 -1.15901 D15 3.05468 -0.00027 -0.00509 0.02992 0.02485 3.07953 D16 -3.14097 0.00011 0.00199 0.00835 0.01034 -3.13063 D17 0.00215 0.00020 0.00132 0.00561 0.00693 0.00909 D18 -0.00241 -0.00001 -0.00009 0.00394 0.00385 0.00144 D19 3.14072 0.00008 -0.00076 0.00120 0.00044 3.14116 D20 -0.01221 -0.00003 -0.00051 0.00275 0.00224 -0.00997 D21 -3.13793 0.00003 0.00043 -0.00200 -0.00157 -3.13950 D22 3.13071 0.00000 -0.00079 0.00099 0.00021 3.13092 D23 0.00500 0.00006 0.00015 -0.00375 -0.00360 0.00139 D24 -2.07343 -0.00027 0.00070 -0.03725 -0.03654 -2.10997 D25 0.04316 -0.00007 0.00126 -0.02400 -0.02273 0.02043 D26 2.09912 0.00018 0.00139 -0.02195 -0.02058 2.07853 D27 1.05287 -0.00032 -0.00021 -0.03262 -0.03282 1.02005 D28 -3.11373 -0.00012 0.00036 -0.01936 -0.01900 -3.13273 D29 -1.05777 0.00013 0.00048 -0.01732 -0.01686 -1.07463 Item Value Threshold Converged? Maximum Force 0.001562 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.126783 0.001800 NO RMS Displacement 0.034131 0.001200 NO Predicted change in Energy=-6.632376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242712 -0.213033 -0.001430 2 6 0 -0.049327 0.371834 1.358238 3 6 0 0.728564 0.256667 2.413797 4 6 0 -0.557371 -3.714906 0.022002 5 6 0 -0.776685 -2.492650 0.458620 6 6 0 -0.823266 -1.267570 -0.418915 7 1 0 0.242993 0.583876 -0.739689 8 1 0 -0.978148 0.911567 1.436231 9 1 0 -0.927015 -2.315449 1.508522 10 1 0 -0.670702 -1.550018 -1.454051 11 1 0 -1.805619 -0.807397 -0.344896 12 1 0 1.224224 -0.672273 -0.008454 13 1 0 0.464531 0.686645 3.361331 14 1 0 1.661667 -0.274460 2.373929 15 1 0 -0.401349 -3.926458 -1.020095 16 1 0 -0.523793 -4.556272 0.687796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508660 0.000000 3 C 2.507986 1.316276 0.000000 4 C 3.592185 4.329558 4.811206 0.000000 5 C 2.539187 3.089277 3.694216 1.316298 0.000000 6 C 1.556487 2.538681 3.571517 2.500911 1.507666 7 H 1.086320 2.128782 3.207385 4.438499 3.455532 8 H 2.195927 1.077081 2.073016 4.856063 3.547536 9 H 2.840488 2.830973 3.190022 2.074815 1.075311 10 H 2.175308 3.462455 4.492472 2.622654 2.134970 11 H 2.160300 2.715845 3.894188 3.185332 2.131765 12 H 1.083658 2.140079 2.641195 3.525992 2.745099 13 H 3.488092 2.091778 1.073506 5.618634 4.480432 14 H 2.767587 2.092086 1.074415 4.721479 3.812393 15 H 3.904102 4.925007 5.528729 1.074738 2.093628 16 H 4.463887 4.996082 5.264205 1.073455 2.091652 6 7 8 9 10 6 C 0.000000 7 H 2.160476 0.000000 8 H 2.866042 2.516584 0.000000 9 H 2.196322 3.850903 3.228231 0.000000 10 H 1.083771 2.428715 3.808892 3.070574 0.000000 11 H 1.087316 2.507651 2.609973 2.545845 1.752069 12 H 2.171421 1.753690 3.073452 3.103075 2.539868 13 H 4.446081 4.108285 2.416179 3.792344 5.429487 14 H 3.867963 3.527605 3.042132 3.408202 4.660518 15 H 2.758462 4.564747 5.456438 3.043941 2.430706 16 H 3.482822 5.389507 5.537496 2.420220 3.694137 11 12 13 14 15 11 H 0.000000 12 H 3.051458 0.000000 13 H 4.595853 3.712041 0.000000 14 H 4.438255 2.454662 1.825328 0.000000 15 H 3.486604 3.775661 6.420853 5.395602 0.000000 16 H 4.094336 4.315759 5.967642 5.094428 1.824431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664570 0.923563 0.478033 2 6 0 -1.692719 0.130527 -0.290120 3 6 0 -2.270506 -0.972377 0.136899 4 6 0 2.532086 -0.688568 0.184413 5 6 0 1.350528 -0.399994 -0.318864 6 6 0 0.705880 0.961583 -0.258902 7 1 0 -1.017474 1.944060 0.596929 8 1 0 -1.942727 0.522088 -1.261861 9 1 0 0.771373 -1.164896 -0.804455 10 1 0 1.367878 1.660905 0.238356 11 1 0 0.539880 1.327428 -1.269277 12 1 0 -0.528975 0.501954 1.467060 13 1 0 -2.990111 -1.501639 -0.458471 14 1 0 -2.045970 -1.392587 1.099902 15 1 0 3.135634 0.051416 0.677582 16 1 0 2.946297 -1.677134 0.125483 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9633314 1.9367808 1.6625766 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6765851882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692632908 A.U. after 11 cycles Convg = 0.2498D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090605 -0.001295517 -0.000799830 2 6 -0.000515587 -0.000005003 -0.000128506 3 6 -0.000070687 -0.000257154 0.000266257 4 6 0.000228154 0.000034493 0.000127449 5 6 0.000194451 -0.000239847 0.000151512 6 6 -0.000264844 0.001568233 0.001559681 7 1 -0.000043598 0.000210745 -0.000148451 8 1 -0.000125096 0.000094364 0.000153589 9 1 0.000352437 -0.000249020 -0.000159445 10 1 0.000501473 0.000277507 -0.000233205 11 1 -0.000097320 0.000044123 -0.000539897 12 1 -0.000168480 -0.000350535 -0.000108775 13 1 0.000193860 0.000276380 -0.000121209 14 1 0.000015048 -0.000039474 0.000011129 15 1 0.000099658 -0.000058382 -0.000037931 16 1 -0.000208864 -0.000010912 0.000007632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568233 RMS 0.000439382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001711934 RMS 0.000301270 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 19 20 21 22 23 24 25 Trust test= 2.16D-01 RLast= 1.40D-01 DXMaxT set to 7.50D-02 Eigenvalues --- 0.00274 0.00338 0.00643 0.01761 0.02009 Eigenvalues --- 0.03179 0.03209 0.03341 0.03714 0.04222 Eigenvalues --- 0.04879 0.05448 0.05669 0.09058 0.10035 Eigenvalues --- 0.12907 0.12978 0.15869 0.15949 0.15989 Eigenvalues --- 0.16000 0.16011 0.16163 0.19877 0.21480 Eigenvalues --- 0.22643 0.23326 0.31444 0.32825 0.33496 Eigenvalues --- 0.35282 0.35407 0.35602 0.35855 0.36575 Eigenvalues --- 0.36668 0.36729 0.36804 0.36874 0.38726 Eigenvalues --- 0.62956 0.636991000.000001000.000001000.00000 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=-2.02709159D-05. Quartic linear search produced a step of -0.42018. Iteration 1 RMS(Cart)= 0.01297889 RMS(Int)= 0.00007558 Iteration 2 RMS(Cart)= 0.00011216 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85095 0.00029 0.00071 -0.00034 0.00037 2.85132 R2 2.94133 -0.00171 -0.00286 -0.00227 -0.00513 2.93621 R3 2.05285 0.00026 0.00042 0.00040 0.00082 2.05367 R4 2.04782 0.00000 0.00000 -0.00006 -0.00006 2.04776 R5 2.48740 0.00021 0.00012 0.00012 0.00024 2.48764 R6 2.03539 0.00017 0.00019 0.00027 0.00045 2.03584 R7 2.02863 -0.00004 -0.00008 0.00006 -0.00001 2.02862 R8 2.03035 0.00003 0.00013 -0.00010 0.00003 2.03038 R9 2.48744 0.00002 0.00010 -0.00016 -0.00006 2.48739 R10 2.03096 0.00006 0.00007 0.00001 0.00008 2.03104 R11 2.02854 0.00001 0.00003 0.00012 0.00014 2.02868 R12 2.84908 0.00050 0.00151 -0.00037 0.00113 2.85021 R13 2.03204 -0.00025 -0.00036 -0.00044 -0.00080 2.03125 R14 2.04803 0.00022 0.00078 -0.00012 0.00066 2.04869 R15 2.05473 0.00007 -0.00027 0.00058 0.00031 2.05504 A1 1.95176 -0.00003 0.00235 -0.00300 -0.00065 1.95111 A2 1.90513 -0.00012 -0.00164 0.00161 -0.00002 1.90511 A3 1.92353 0.00031 0.00022 0.00097 0.00119 1.92471 A4 1.89115 0.00009 0.00072 0.00089 0.00161 1.89276 A5 1.90863 -0.00035 -0.00151 -0.00102 -0.00253 1.90610 A6 1.88204 0.00009 -0.00023 0.00069 0.00046 1.88250 A7 2.18268 -0.00014 -0.00021 -0.00096 -0.00117 2.18152 A8 2.01137 0.00022 0.00025 0.00107 0.00132 2.01268 A9 2.08910 -0.00007 -0.00002 -0.00011 -0.00013 2.08897 A10 2.12636 0.00002 -0.00029 0.00061 0.00031 2.12668 A11 2.12556 -0.00001 0.00027 -0.00054 -0.00028 2.12528 A12 2.03125 -0.00002 0.00003 -0.00006 -0.00004 2.03121 A13 2.12774 0.00010 0.00025 0.00053 0.00078 2.12851 A14 2.12618 -0.00009 -0.00019 -0.00048 -0.00068 2.12551 A15 2.02926 -0.00002 -0.00005 -0.00005 -0.00010 2.02916 A16 2.17316 0.00012 -0.00139 0.00220 0.00081 2.17397 A17 2.09460 -0.00031 -0.00117 -0.00056 -0.00173 2.09286 A18 2.01537 0.00020 0.00254 -0.00168 0.00087 2.01624 A19 1.95330 -0.00038 0.00137 -0.00359 -0.00222 1.95108 A20 1.91383 -0.00049 -0.00439 -0.00119 -0.00559 1.90824 A21 1.88994 0.00036 0.00318 0.00251 0.00571 1.89565 A22 1.91751 0.00022 -0.00164 0.00030 -0.00135 1.91616 A23 1.90942 0.00041 0.00267 0.00194 0.00462 1.91404 A24 1.87811 -0.00010 -0.00125 0.00022 -0.00103 1.87708 D1 2.04499 -0.00004 -0.01116 0.00657 -0.00459 2.04040 D2 -1.08746 -0.00015 -0.01378 0.00657 -0.00721 -1.09467 D3 -2.14582 -0.00002 -0.00986 0.00685 -0.00301 -2.14883 D4 1.00491 -0.00013 -0.01248 0.00685 -0.00563 0.99929 D5 -0.08194 0.00020 -0.01100 0.00924 -0.00176 -0.08370 D6 3.06879 0.00009 -0.01362 0.00924 -0.00438 3.06441 D7 -1.16198 -0.00042 -0.01760 -0.00385 -0.02144 -1.18343 D8 2.98870 -0.00010 -0.01338 -0.00097 -0.01436 2.97434 D9 0.94405 0.00009 -0.01125 -0.00201 -0.01326 0.93079 D10 3.02065 -0.00032 -0.01750 -0.00459 -0.02207 2.99858 D11 0.88815 0.00000 -0.01328 -0.00171 -0.01499 0.87316 D12 -1.15650 0.00019 -0.01115 -0.00274 -0.01389 -1.17039 D13 0.97349 -0.00029 -0.01679 -0.00534 -0.02213 0.95137 D14 -1.15901 0.00004 -0.01258 -0.00246 -0.01504 -1.17406 D15 3.07953 0.00022 -0.01044 -0.00350 -0.01395 3.06558 D16 -3.13063 -0.00036 -0.00435 -0.00327 -0.00762 -3.13825 D17 0.00909 -0.00008 -0.00291 0.00175 -0.00117 0.00792 D18 0.00144 -0.00025 -0.00162 -0.00327 -0.00489 -0.00345 D19 3.14116 0.00003 -0.00019 0.00175 0.00157 -3.14046 D20 -0.00997 0.00003 -0.00094 -0.00022 -0.00116 -0.01113 D21 -3.13950 0.00012 0.00066 0.00288 0.00355 -3.13595 D22 3.13092 0.00013 -0.00009 0.00128 0.00119 3.13211 D23 0.00139 0.00022 0.00151 0.00438 0.00589 0.00729 D24 -2.10997 0.00043 0.01535 -0.00706 0.00829 -2.10168 D25 0.02043 -0.00030 0.00955 -0.01080 -0.00125 0.01917 D26 2.07853 -0.00005 0.00865 -0.00920 -0.00055 2.07798 D27 1.02005 0.00034 0.01379 -0.01003 0.00376 1.02381 D28 -3.13273 -0.00039 0.00799 -0.01377 -0.00579 -3.13852 D29 -1.07463 -0.00014 0.00708 -0.01217 -0.00508 -1.07971 Item Value Threshold Converged? Maximum Force 0.001712 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.039461 0.001800 NO RMS Displacement 0.012990 0.001200 NO Predicted change in Energy=-2.626731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242328 -0.218904 0.000633 2 6 0 -0.049255 0.378291 1.355247 3 6 0 0.722965 0.259463 2.414713 4 6 0 -0.552756 -3.715513 0.015031 5 6 0 -0.773567 -2.496288 0.459209 6 6 0 -0.829561 -1.265696 -0.411063 7 1 0 0.253098 0.573132 -0.743410 8 1 0 -0.970423 0.932449 1.425827 9 1 0 -0.913778 -2.326276 1.511265 10 1 0 -0.680742 -1.542805 -1.448552 11 1 0 -1.811940 -0.806005 -0.332125 12 1 0 1.218668 -0.689019 -0.000273 13 1 0 0.464251 0.703954 3.356994 14 1 0 1.648878 -0.284592 2.381702 15 1 0 -0.403048 -3.922144 -1.029019 16 1 0 -0.513704 -4.559946 0.676755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508854 0.000000 3 C 2.507514 1.316401 0.000000 4 C 3.585894 4.336926 4.815223 0.000000 5 C 2.535510 3.096888 3.695641 1.316268 0.000000 6 C 1.553774 2.536025 3.566715 2.501955 1.508265 7 H 1.086755 2.129258 3.208256 4.429120 3.452777 8 H 2.197170 1.077322 2.073251 4.875279 3.567820 9 H 2.838944 2.843664 3.190797 2.073411 1.074889 10 H 2.169080 3.456974 4.488137 2.622807 2.134783 11 H 2.162274 2.712349 3.886654 3.189247 2.135763 12 H 1.083628 2.141078 2.641495 3.506828 2.728799 13 H 3.487990 2.092065 1.073499 5.633356 4.491202 14 H 2.766259 2.092052 1.074430 4.713761 3.802081 15 H 3.897522 4.929872 5.532904 1.074779 2.094080 16 H 4.457956 5.006221 5.270346 1.073532 2.091301 6 7 8 9 10 6 C 0.000000 7 H 2.159605 0.000000 8 H 2.868074 2.516287 0.000000 9 H 2.197104 3.853793 3.260337 0.000000 10 H 1.084122 2.417947 3.804320 3.070611 0.000000 11 H 1.087481 2.517053 2.611660 2.552646 1.751825 12 H 2.167152 1.754310 3.074905 3.084264 2.536576 13 H 4.444291 4.107921 2.416590 3.806306 5.426988 14 H 3.860668 3.528486 3.042306 3.390183 4.656294 15 H 2.760525 4.551879 5.469484 3.043137 2.431949 16 H 3.483560 5.380831 5.562024 2.417799 3.694316 11 12 13 14 15 11 H 0.000000 12 H 3.050966 0.000000 13 H 4.590274 3.712245 0.000000 14 H 4.428768 2.454067 1.825311 0.000000 15 H 3.490123 3.760502 6.433513 5.392142 0.000000 16 H 4.098210 4.294596 5.987380 5.085495 1.824472 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659790 0.916438 0.483871 2 6 0 -1.697599 0.136570 -0.285154 3 6 0 -2.270951 -0.972499 0.132154 4 6 0 2.535315 -0.683363 0.182898 5 6 0 1.352115 -0.400790 -0.319847 6 6 0 0.701366 0.958731 -0.264246 7 1 0 -1.009010 1.936462 0.620371 8 1 0 -1.961012 0.544184 -1.246968 9 1 0 0.774852 -1.171348 -0.797753 10 1 0 1.361529 1.661634 0.231165 11 1 0 0.531175 1.324593 -1.274095 12 1 0 -0.513848 0.480990 1.465368 13 1 0 -3.003046 -1.488928 -0.459232 14 1 0 -2.034168 -1.407616 1.085573 15 1 0 3.137851 0.060171 0.672037 16 1 0 2.952943 -1.670662 0.125478 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9936506 1.9336950 1.6619907 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7013781588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692659382 A.U. after 10 cycles Convg = 0.5945D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157869 -0.000239293 -0.000210906 2 6 -0.000005428 0.000163506 0.000055384 3 6 0.000051944 0.000165375 0.000121512 4 6 -0.000006283 -0.000045485 -0.000036074 5 6 0.000045875 0.000000905 -0.000004124 6 6 -0.000140513 0.000257076 0.000111264 7 1 -0.000051346 0.000033649 0.000121204 8 1 0.000037226 -0.000061195 0.000012229 9 1 0.000015972 -0.000004361 0.000147088 10 1 0.000046065 -0.000080726 -0.000131578 11 1 0.000205270 -0.000049109 -0.000126835 12 1 -0.000042672 -0.000067410 -0.000028765 13 1 0.000002615 -0.000034827 -0.000021927 14 1 -0.000005424 -0.000060526 0.000032614 15 1 -0.000011326 -0.000016980 -0.000025438 16 1 0.000015894 0.000039403 -0.000015646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257076 RMS 0.000097259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000267150 RMS 0.000079134 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 19 20 21 22 23 24 25 26 Trust test= 1.01D+00 RLast= 5.67D-02 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00309 0.00364 0.00647 0.01748 0.02002 Eigenvalues --- 0.03208 0.03225 0.03355 0.03837 0.04267 Eigenvalues --- 0.04978 0.05432 0.05722 0.09174 0.10238 Eigenvalues --- 0.12654 0.13103 0.15886 0.15954 0.15992 Eigenvalues --- 0.16000 0.16015 0.16231 0.21067 0.21440 Eigenvalues --- 0.22905 0.23978 0.32067 0.32976 0.33735 Eigenvalues --- 0.35379 0.35516 0.35727 0.36048 0.36663 Eigenvalues --- 0.36701 0.36799 0.36811 0.36933 0.38399 Eigenvalues --- 0.62974 0.638431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.02315816D-06. Quartic linear search produced a step of 0.00743. Iteration 1 RMS(Cart)= 0.00274301 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85132 0.00023 0.00000 0.00059 0.00059 2.85192 R2 2.93621 -0.00016 -0.00004 -0.00073 -0.00077 2.93544 R3 2.05367 -0.00006 0.00001 -0.00012 -0.00011 2.05356 R4 2.04776 -0.00001 0.00000 -0.00003 -0.00003 2.04773 R5 2.48764 0.00013 0.00000 0.00017 0.00018 2.48781 R6 2.03584 -0.00006 0.00000 -0.00013 -0.00012 2.03572 R7 2.02862 -0.00003 0.00000 -0.00009 -0.00009 2.02853 R8 2.03038 0.00002 0.00000 0.00006 0.00006 2.03044 R9 2.48739 0.00005 0.00000 0.00006 0.00006 2.48745 R10 2.03104 0.00003 0.00000 0.00007 0.00007 2.03110 R11 2.02868 -0.00004 0.00000 -0.00010 -0.00010 2.02859 R12 2.85021 0.00006 0.00001 0.00020 0.00021 2.85042 R13 2.03125 0.00014 -0.00001 0.00032 0.00031 2.03155 R14 2.04869 0.00015 0.00000 0.00040 0.00040 2.04910 R15 2.05504 -0.00022 0.00000 -0.00052 -0.00052 2.05452 A1 1.95111 0.00027 0.00000 0.00110 0.00110 1.95221 A2 1.90511 -0.00016 0.00000 -0.00121 -0.00121 1.90390 A3 1.92471 -0.00002 0.00001 0.00022 0.00023 1.92494 A4 1.89276 -0.00002 0.00001 0.00007 0.00008 1.89285 A5 1.90610 -0.00014 -0.00002 -0.00051 -0.00053 1.90558 A6 1.88250 0.00007 0.00000 0.00029 0.00030 1.88280 A7 2.18152 0.00014 -0.00001 0.00050 0.00049 2.18201 A8 2.01268 -0.00006 0.00001 -0.00018 -0.00017 2.01252 A9 2.08897 -0.00008 0.00000 -0.00033 -0.00033 2.08864 A10 2.12668 0.00000 0.00000 -0.00004 -0.00004 2.12664 A11 2.12528 0.00002 0.00000 0.00014 0.00013 2.12542 A12 2.03121 -0.00002 0.00000 -0.00008 -0.00008 2.03113 A13 2.12851 0.00002 0.00001 0.00012 0.00013 2.12864 A14 2.12551 -0.00002 -0.00001 -0.00012 -0.00013 2.12538 A15 2.02916 0.00000 0.00000 0.00000 0.00000 2.02916 A16 2.17397 -0.00010 0.00001 -0.00044 -0.00043 2.17354 A17 2.09286 0.00002 -0.00001 -0.00006 -0.00008 2.09279 A18 2.01624 0.00008 0.00001 0.00049 0.00050 2.01674 A19 1.95108 -0.00010 -0.00002 -0.00034 -0.00035 1.95072 A20 1.90824 0.00005 -0.00004 -0.00036 -0.00041 1.90783 A21 1.89565 0.00000 0.00004 0.00048 0.00052 1.89617 A22 1.91616 -0.00002 -0.00001 -0.00053 -0.00054 1.91562 A23 1.91404 0.00010 0.00003 0.00107 0.00110 1.91514 A24 1.87708 -0.00003 -0.00001 -0.00030 -0.00031 1.87677 D1 2.04040 -0.00001 -0.00003 0.00301 0.00297 2.04337 D2 -1.09467 -0.00001 -0.00005 0.00287 0.00282 -1.09185 D3 -2.14883 0.00003 -0.00002 0.00299 0.00297 -2.14586 D4 0.99929 0.00003 -0.00004 0.00286 0.00281 1.00210 D5 -0.08370 0.00000 -0.00001 0.00275 0.00274 -0.08097 D6 3.06441 0.00001 -0.00003 0.00261 0.00258 3.06699 D7 -1.18343 -0.00006 -0.00016 0.00200 0.00184 -1.18158 D8 2.97434 -0.00001 -0.00011 0.00314 0.00303 2.97737 D9 0.93079 0.00000 -0.00010 0.00344 0.00334 0.93413 D10 2.99858 -0.00002 -0.00016 0.00277 0.00260 3.00118 D11 0.87316 0.00004 -0.00011 0.00391 0.00380 0.87696 D12 -1.17039 0.00005 -0.00010 0.00420 0.00410 -1.16629 D13 0.95137 -0.00001 -0.00016 0.00266 0.00249 0.95386 D14 -1.17406 0.00005 -0.00011 0.00380 0.00369 -1.17037 D15 3.06558 0.00006 -0.00010 0.00410 0.00399 3.06957 D16 -3.13825 0.00002 -0.00006 0.00045 0.00040 -3.13786 D17 0.00792 -0.00005 -0.00001 -0.00220 -0.00221 0.00571 D18 -0.00345 0.00002 -0.00004 0.00059 0.00056 -0.00289 D19 -3.14046 -0.00005 0.00001 -0.00206 -0.00205 3.14068 D20 -0.01113 -0.00002 -0.00001 -0.00011 -0.00012 -0.01125 D21 -3.13595 -0.00001 0.00003 0.00021 0.00023 -3.13572 D22 3.13211 -0.00002 0.00001 -0.00058 -0.00057 3.13155 D23 0.00729 -0.00001 0.00004 -0.00026 -0.00021 0.00707 D24 -2.10168 -0.00001 0.00006 -0.00425 -0.00419 -2.10587 D25 0.01917 -0.00003 -0.00001 -0.00530 -0.00531 0.01387 D26 2.07798 -0.00001 0.00000 -0.00534 -0.00535 2.07264 D27 1.02381 -0.00002 0.00003 -0.00456 -0.00453 1.01928 D28 -3.13852 -0.00004 -0.00004 -0.00561 -0.00565 3.13901 D29 -1.07971 -0.00002 -0.00004 -0.00565 -0.00569 -1.08540 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.008875 0.001800 NO RMS Displacement 0.002743 0.001200 NO Predicted change in Energy=-1.512443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241856 -0.218980 0.001200 2 6 0 -0.049665 0.377570 1.356461 3 6 0 0.724139 0.261665 2.415210 4 6 0 -0.555042 -3.716066 0.014588 5 6 0 -0.773010 -2.496369 0.458974 6 6 0 -0.828525 -1.266118 -0.412002 7 1 0 0.251724 0.574239 -0.741509 8 1 0 -0.972389 0.928865 1.428134 9 1 0 -0.910631 -2.325945 1.511473 10 1 0 -0.676664 -1.544060 -1.449051 11 1 0 -1.811148 -0.807024 -0.336510 12 1 0 1.218490 -0.688452 -0.000536 13 1 0 0.464770 0.705330 3.357647 14 1 0 1.650892 -0.281014 2.382052 15 1 0 -0.407744 -3.923287 -1.029724 16 1 0 -0.515638 -4.560251 0.676525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509169 0.000000 3 C 2.508199 1.316494 0.000000 4 C 3.586758 4.337497 4.818883 0.000000 5 C 2.534957 3.096487 3.697981 1.316302 0.000000 6 C 1.553367 2.536887 3.569036 2.501803 1.508376 7 H 1.086697 2.128613 3.207141 4.430493 3.452516 8 H 2.197290 1.077257 2.073085 4.873159 3.565284 9 H 2.836980 2.841528 3.191385 2.073534 1.075052 10 H 2.168581 3.457845 4.489478 2.621954 2.134651 11 H 2.162098 2.715186 3.891239 3.188040 2.136448 12 H 1.083615 2.141509 2.642524 3.508859 2.728697 13 H 3.488521 2.092084 1.073451 5.636027 4.492803 14 H 2.767253 2.092240 1.074464 4.719175 3.805434 15 H 3.899573 4.931477 5.537378 1.074814 2.094215 16 H 4.458306 5.006148 5.273608 1.073481 2.091215 6 7 8 9 10 6 C 0.000000 7 H 2.159265 0.000000 8 H 2.867883 2.516260 0.000000 9 H 2.197665 3.852021 3.256463 0.000000 10 H 1.084336 2.418617 3.805392 3.070959 0.000000 11 H 1.087205 2.515422 2.613579 2.555991 1.751578 12 H 2.166397 1.754442 3.075185 3.082322 2.534141 13 H 4.446288 4.106782 2.416281 3.806405 5.428350 14 H 3.863247 3.527855 3.042264 3.391320 4.657269 15 H 2.760287 4.554745 5.468388 3.043366 2.430817 16 H 3.483404 5.381696 5.559131 2.417701 3.693428 11 12 13 14 15 11 H 0.000000 12 H 3.050516 0.000000 13 H 4.594977 3.713235 0.000000 14 H 4.433169 2.455545 1.825253 0.000000 15 H 3.487289 3.764044 6.436956 5.398551 0.000000 16 H 4.097719 4.296096 5.989654 5.090633 1.824459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659498 0.916595 0.482713 2 6 0 -1.697222 0.135963 -0.286268 3 6 0 -2.273804 -0.970892 0.132756 4 6 0 2.536271 -0.683869 0.182021 5 6 0 1.352092 -0.401503 -0.318619 6 6 0 0.702446 0.958673 -0.263134 7 1 0 -1.009645 1.936505 0.617215 8 1 0 -1.957817 0.541203 -1.249779 9 1 0 0.773363 -1.172717 -0.794055 10 1 0 1.362524 1.660093 0.234954 11 1 0 0.534805 1.326776 -1.272297 12 1 0 -0.514279 0.482511 1.464907 13 1 0 -3.005175 -1.487673 -0.459133 14 1 0 -2.038811 -1.405019 1.087106 15 1 0 3.140283 0.060037 0.668846 16 1 0 2.953050 -1.671519 0.125421 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9994996 1.9320647 1.6607653 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6813860172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692661041 A.U. after 9 cycles Convg = 0.2988D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054916 -0.000026263 -0.000048391 2 6 0.000038203 0.000007664 0.000066042 3 6 -0.000058612 -0.000069616 0.000012591 4 6 0.000024843 -0.000006235 -0.000011212 5 6 -0.000016541 -0.000025303 -0.000000465 6 6 -0.000001978 0.000064714 -0.000007995 7 1 0.000002033 0.000016859 0.000015363 8 1 0.000007528 0.000006187 -0.000017786 9 1 0.000003788 0.000009906 0.000013513 10 1 0.000004722 -0.000028865 -0.000010733 11 1 0.000029476 -0.000012207 -0.000003373 12 1 0.000004301 -0.000000196 0.000011302 13 1 0.000016340 0.000034198 -0.000012371 14 1 0.000021405 0.000033373 -0.000007832 15 1 -0.000017818 -0.000000524 0.000003121 16 1 -0.000002774 -0.000003693 -0.000001772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069616 RMS 0.000026327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044951 RMS 0.000016270 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 19 20 21 22 23 24 25 26 27 Trust test= 1.10D+00 RLast= 1.79D-02 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00254 0.00368 0.00645 0.01735 0.02027 Eigenvalues --- 0.03189 0.03252 0.03356 0.04197 0.04276 Eigenvalues --- 0.05155 0.05456 0.05715 0.09139 0.10226 Eigenvalues --- 0.12850 0.13167 0.15950 0.15965 0.15995 Eigenvalues --- 0.16005 0.16080 0.16307 0.21260 0.21477 Eigenvalues --- 0.22655 0.23469 0.31853 0.32995 0.34123 Eigenvalues --- 0.35320 0.35537 0.35727 0.35834 0.36671 Eigenvalues --- 0.36697 0.36794 0.36809 0.36960 0.38111 Eigenvalues --- 0.63025 0.640501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.25080348D-07. Quartic linear search produced a step of 0.10746. Iteration 1 RMS(Cart)= 0.00178008 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85192 0.00004 0.00006 0.00005 0.00011 2.85203 R2 2.93544 -0.00001 -0.00008 -0.00005 -0.00013 2.93531 R3 2.05356 0.00000 -0.00001 0.00001 0.00000 2.05356 R4 2.04773 0.00000 0.00000 0.00001 0.00001 2.04775 R5 2.48781 -0.00002 0.00002 -0.00005 -0.00003 2.48779 R6 2.03572 0.00000 -0.00001 0.00000 -0.00001 2.03571 R7 2.02853 0.00000 -0.00001 0.00000 -0.00001 2.02852 R8 2.03044 0.00000 0.00001 0.00000 0.00001 2.03045 R9 2.48745 0.00001 0.00001 0.00002 0.00003 2.48748 R10 2.03110 -0.00001 0.00001 -0.00002 -0.00001 2.03109 R11 2.02859 0.00000 -0.00001 0.00001 0.00000 2.02858 R12 2.85042 0.00002 0.00002 0.00003 0.00005 2.85047 R13 2.03155 0.00001 0.00003 0.00004 0.00007 2.03163 R14 2.04910 0.00002 0.00004 0.00003 0.00007 2.04917 R15 2.05452 -0.00003 -0.00006 -0.00006 -0.00012 2.05440 A1 1.95221 0.00004 0.00012 0.00007 0.00019 1.95240 A2 1.90390 -0.00003 -0.00013 -0.00019 -0.00032 1.90358 A3 1.92494 -0.00002 0.00002 -0.00016 -0.00013 1.92481 A4 1.89285 0.00000 0.00001 0.00011 0.00012 1.89296 A5 1.90558 -0.00001 -0.00006 0.00016 0.00010 1.90568 A6 1.88280 0.00001 0.00003 0.00001 0.00005 1.88284 A7 2.18201 0.00003 0.00005 0.00015 0.00021 2.18222 A8 2.01252 -0.00003 -0.00002 -0.00019 -0.00021 2.01231 A9 2.08864 0.00000 -0.00004 0.00004 0.00001 2.08865 A10 2.12664 -0.00001 0.00000 -0.00006 -0.00007 2.12657 A11 2.12542 0.00001 0.00001 0.00005 0.00006 2.12548 A12 2.03113 0.00000 -0.00001 0.00001 0.00000 2.03113 A13 2.12864 0.00000 0.00001 -0.00003 -0.00002 2.12863 A14 2.12538 0.00000 -0.00001 0.00004 0.00002 2.12540 A15 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 A16 2.17354 -0.00001 -0.00005 -0.00002 -0.00007 2.17348 A17 2.09279 0.00001 -0.00001 0.00009 0.00008 2.09287 A18 2.01674 0.00000 0.00005 -0.00007 -0.00001 2.01672 A19 1.95072 0.00002 -0.00004 0.00000 -0.00004 1.95068 A20 1.90783 0.00002 -0.00004 0.00011 0.00006 1.90789 A21 1.89617 -0.00001 0.00006 0.00002 0.00008 1.89625 A22 1.91562 -0.00002 -0.00006 -0.00018 -0.00024 1.91538 A23 1.91514 0.00000 0.00012 0.00000 0.00012 1.91526 A24 1.87677 0.00000 -0.00003 0.00005 0.00002 1.87679 D1 2.04337 0.00001 0.00032 0.00176 0.00208 2.04545 D2 -1.09185 0.00000 0.00030 0.00105 0.00135 -1.09050 D3 -2.14586 0.00002 0.00032 0.00181 0.00213 -2.14373 D4 1.00210 0.00001 0.00030 0.00110 0.00140 1.00350 D5 -0.08097 0.00000 0.00029 0.00161 0.00191 -0.07906 D6 3.06699 -0.00001 0.00028 0.00090 0.00118 3.06818 D7 -1.18158 -0.00001 0.00020 0.00023 0.00042 -1.18116 D8 2.97737 0.00000 0.00033 0.00038 0.00071 2.97808 D9 0.93413 0.00000 0.00036 0.00024 0.00060 0.93473 D10 3.00118 0.00000 0.00028 0.00035 0.00063 3.00182 D11 0.87696 0.00001 0.00041 0.00051 0.00091 0.87787 D12 -1.16629 0.00000 0.00044 0.00037 0.00081 -1.16548 D13 0.95386 -0.00001 0.00027 0.00018 0.00045 0.95431 D14 -1.17037 0.00000 0.00040 0.00034 0.00073 -1.16963 D15 3.06957 0.00000 0.00043 0.00020 0.00063 3.07020 D16 -3.13786 -0.00004 0.00004 -0.00138 -0.00134 -3.13920 D17 0.00571 0.00003 -0.00024 0.00048 0.00024 0.00595 D18 -0.00289 -0.00003 0.00006 -0.00065 -0.00059 -0.00347 D19 3.14068 0.00004 -0.00022 0.00121 0.00099 -3.14151 D20 -0.01125 -0.00002 -0.00001 -0.00018 -0.00020 -0.01144 D21 -3.13572 -0.00001 0.00003 -0.00014 -0.00012 -3.13584 D22 3.13155 0.00000 -0.00006 0.00007 0.00001 3.13156 D23 0.00707 0.00000 -0.00002 0.00012 0.00009 0.00717 D24 -2.10587 -0.00001 -0.00045 -0.00201 -0.00246 -2.10832 D25 0.01387 0.00000 -0.00057 -0.00199 -0.00256 0.01130 D26 2.07264 -0.00001 -0.00057 -0.00204 -0.00261 2.07002 D27 1.01928 -0.00001 -0.00049 -0.00204 -0.00253 1.01675 D28 3.13901 0.00000 -0.00061 -0.00203 -0.00264 3.13637 D29 -1.08540 -0.00001 -0.00061 -0.00208 -0.00269 -1.08809 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006602 0.001800 NO RMS Displacement 0.001780 0.001200 NO Predicted change in Energy=-1.782869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241973 -0.219149 0.001760 2 6 0 -0.050091 0.376915 1.357184 3 6 0 0.724368 0.262921 2.415644 4 6 0 -0.556519 -3.716730 0.013850 5 6 0 -0.772521 -2.496808 0.458623 6 6 0 -0.827804 -1.266467 -0.412286 7 1 0 0.251785 0.574548 -0.740437 8 1 0 -0.973659 0.926772 1.428916 9 1 0 -0.908478 -2.326207 1.511347 10 1 0 -0.675032 -1.544508 -1.449214 11 1 0 -1.810565 -0.807681 -0.337616 12 1 0 1.218838 -0.688153 0.000224 13 1 0 0.464913 0.707236 3.357745 14 1 0 1.652424 -0.277521 2.382236 15 1 0 -0.411036 -3.924043 -1.030692 16 1 0 -0.517182 -4.561023 0.675649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509228 0.000000 3 C 2.508373 1.316480 0.000000 4 C 3.587591 4.338081 4.821505 0.000000 5 C 2.534887 3.096385 3.699556 1.316316 0.000000 6 C 1.553297 2.537039 3.570078 2.501794 1.508402 7 H 1.086695 2.128427 3.206446 4.431407 3.452560 8 H 2.197196 1.077250 2.073072 4.872220 3.564102 9 H 2.835857 2.840328 3.191790 2.073626 1.075090 10 H 2.168594 3.458076 4.490239 2.621670 2.134531 11 H 2.162049 2.715674 3.892623 3.187275 2.136511 12 H 1.083621 2.141469 2.642594 3.510606 2.728896 13 H 3.488629 2.092029 1.073446 5.638832 4.494669 14 H 2.767571 2.092266 1.074469 4.724070 3.808659 15 H 3.901104 4.932593 5.540491 1.074808 2.094213 16 H 4.458959 5.006586 5.276312 1.073479 2.091240 6 7 8 9 10 6 C 0.000000 7 H 2.159289 0.000000 8 H 2.867332 2.516321 0.000000 9 H 2.197708 3.851119 3.254676 0.000000 10 H 1.084374 2.419039 3.805264 3.070908 0.000000 11 H 1.087142 2.515176 2.613307 2.557019 1.751570 12 H 2.166415 1.754476 3.075092 3.080940 2.533961 13 H 4.447444 4.105865 2.416209 3.807514 5.429243 14 H 3.865087 3.526883 3.042278 3.393197 4.658575 15 H 2.760223 4.556413 5.467780 3.043434 2.430441 16 H 3.483416 5.382444 5.558028 2.417832 3.693146 11 12 13 14 15 11 H 0.000000 12 H 3.050525 0.000000 13 H 4.596572 3.713282 0.000000 14 H 4.435196 2.455728 1.825253 0.000000 15 H 3.485792 3.766996 6.440063 5.403986 0.000000 16 H 4.097209 4.297568 5.992721 5.095884 1.824448 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659535 0.916478 0.482234 2 6 0 -1.696891 0.135521 -0.287029 3 6 0 -2.275494 -0.969934 0.132861 4 6 0 2.537266 -0.683794 0.181564 5 6 0 1.352338 -0.401945 -0.317630 6 6 0 0.702878 0.958368 -0.262620 7 1 0 -1.010049 1.936359 0.615984 8 1 0 -1.955840 0.539816 -1.251372 9 1 0 0.772768 -1.173651 -0.791326 10 1 0 1.362874 1.659491 0.236076 11 1 0 0.536119 1.326646 -1.271799 12 1 0 -0.515095 0.482798 1.464727 13 1 0 -3.007316 -1.486149 -0.458953 14 1 0 -2.042872 -1.402647 1.088439 15 1 0 3.142079 0.060679 0.666510 16 1 0 2.953963 -1.671503 0.125431 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0052947 1.9307306 1.6599288 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6693531396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692661208 A.U. after 8 cycles Convg = 0.9768D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025813 -0.000009522 0.000005887 2 6 0.000007927 0.000014252 0.000015315 3 6 0.000010399 0.000018235 -0.000017610 4 6 0.000003765 0.000009086 0.000005843 5 6 -0.000006818 -0.000028837 0.000013689 6 6 0.000046829 0.000008963 -0.000030926 7 1 0.000003909 0.000003852 -0.000006194 8 1 -0.000007412 -0.000001010 0.000001542 9 1 -0.000000547 -0.000002101 -0.000011491 10 1 -0.000006384 0.000002070 0.000004928 11 1 -0.000009723 0.000005967 0.000012862 12 1 0.000002198 -0.000003009 -0.000003337 13 1 -0.000005848 -0.000008515 0.000006046 14 1 -0.000005420 -0.000006389 0.000001653 15 1 -0.000003929 0.000000108 0.000000634 16 1 -0.000003136 -0.000003151 0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046829 RMS 0.000012396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025971 RMS 0.000007277 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 19 20 21 22 23 24 25 26 27 28 Trust test= 9.33D-01 RLast= 8.09D-03 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00222 0.00370 0.00644 0.01770 0.02033 Eigenvalues --- 0.03229 0.03277 0.03358 0.04240 0.04910 Eigenvalues --- 0.05123 0.05471 0.05729 0.09179 0.10232 Eigenvalues --- 0.12834 0.13149 0.15949 0.15952 0.15995 Eigenvalues --- 0.16001 0.16058 0.16327 0.21144 0.21394 Eigenvalues --- 0.22415 0.23431 0.31447 0.32888 0.34098 Eigenvalues --- 0.35297 0.35550 0.35737 0.35897 0.36670 Eigenvalues --- 0.36693 0.36795 0.36809 0.36984 0.38811 Eigenvalues --- 0.63090 0.641151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.01989228D-08. Quartic linear search produced a step of -0.06260. Iteration 1 RMS(Cart)= 0.00045205 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85203 0.00001 -0.00001 0.00004 0.00004 2.85206 R2 2.93531 -0.00001 0.00001 -0.00007 -0.00006 2.93525 R3 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R4 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R5 2.48779 -0.00001 0.00000 -0.00002 -0.00001 2.48777 R6 2.03571 0.00001 0.00000 0.00001 0.00002 2.03572 R7 2.02852 0.00000 0.00000 0.00001 0.00001 2.02853 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.48748 -0.00001 0.00000 -0.00001 -0.00001 2.48747 R10 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R11 2.02858 0.00000 0.00000 0.00001 0.00001 2.02859 R12 2.85047 0.00003 0.00000 0.00007 0.00007 2.85054 R13 2.03163 -0.00001 0.00000 -0.00002 -0.00002 2.03160 R14 2.04917 -0.00001 0.00000 -0.00002 -0.00002 2.04915 R15 2.05440 0.00001 0.00001 0.00003 0.00004 2.05444 A1 1.95240 0.00001 -0.00001 0.00005 0.00004 1.95244 A2 1.90358 0.00000 0.00002 -0.00002 0.00000 1.90358 A3 1.92481 0.00000 0.00001 0.00002 0.00003 1.92484 A4 1.89296 0.00000 -0.00001 -0.00002 -0.00002 1.89294 A5 1.90568 -0.00001 -0.00001 -0.00001 -0.00002 1.90566 A6 1.88284 0.00000 0.00000 -0.00003 -0.00003 1.88281 A7 2.18222 -0.00001 -0.00001 0.00000 -0.00001 2.18220 A8 2.01231 0.00000 0.00001 -0.00001 0.00000 2.01230 A9 2.08865 0.00000 0.00000 0.00002 0.00001 2.08866 A10 2.12657 0.00000 0.00000 0.00000 0.00000 2.12657 A11 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 A12 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A13 2.12863 0.00000 0.00000 -0.00001 -0.00001 2.12862 A14 2.12540 0.00000 0.00000 0.00001 0.00001 2.12541 A15 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 A16 2.17348 0.00001 0.00000 0.00003 0.00004 2.17352 A17 2.09287 0.00000 -0.00001 0.00001 0.00000 2.09287 A18 2.01672 0.00000 0.00000 -0.00004 -0.00004 2.01668 A19 1.95068 0.00003 0.00000 0.00009 0.00009 1.95078 A20 1.90789 0.00000 0.00000 0.00008 0.00007 1.90797 A21 1.89625 -0.00001 0.00000 -0.00012 -0.00012 1.89612 A22 1.91538 -0.00001 0.00001 0.00002 0.00004 1.91542 A23 1.91526 -0.00001 -0.00001 -0.00009 -0.00010 1.91516 A24 1.87679 0.00001 0.00000 0.00002 0.00002 1.87681 D1 2.04545 0.00000 -0.00013 0.00042 0.00029 2.04574 D2 -1.09050 0.00000 -0.00008 0.00048 0.00040 -1.09011 D3 -2.14373 0.00000 -0.00013 0.00042 0.00029 -2.14345 D4 1.00350 0.00000 -0.00009 0.00048 0.00039 1.00389 D5 -0.07906 0.00000 -0.00012 0.00039 0.00027 -0.07879 D6 3.06818 0.00000 -0.00007 0.00045 0.00037 3.06855 D7 -1.18116 0.00000 -0.00003 -0.00012 -0.00015 -1.18131 D8 2.97808 -0.00001 -0.00004 -0.00026 -0.00030 2.97777 D9 0.93473 0.00000 -0.00004 -0.00026 -0.00030 0.93443 D10 3.00182 0.00000 -0.00004 -0.00012 -0.00016 3.00166 D11 0.87787 -0.00001 -0.00006 -0.00026 -0.00032 0.87755 D12 -1.16548 0.00000 -0.00005 -0.00026 -0.00031 -1.16579 D13 0.95431 0.00001 -0.00003 -0.00007 -0.00010 0.95422 D14 -1.16963 0.00000 -0.00005 -0.00021 -0.00026 -1.16989 D15 3.07020 0.00000 -0.00004 -0.00021 -0.00025 3.06995 D16 -3.13920 0.00001 0.00008 0.00015 0.00023 -3.13897 D17 0.00595 -0.00001 -0.00001 -0.00009 -0.00011 0.00584 D18 -0.00347 0.00001 0.00004 0.00008 0.00012 -0.00336 D19 -3.14151 -0.00001 -0.00006 -0.00016 -0.00022 3.14145 D20 -0.01144 0.00000 0.00001 0.00001 0.00002 -0.01142 D21 -3.13584 0.00000 0.00001 -0.00016 -0.00015 -3.13599 D22 3.13156 0.00000 0.00000 0.00022 0.00022 3.13178 D23 0.00717 0.00000 -0.00001 0.00005 0.00005 0.00721 D24 -2.10832 -0.00001 0.00015 -0.00086 -0.00071 -2.10903 D25 0.01130 0.00000 0.00016 -0.00069 -0.00053 0.01077 D26 2.07002 0.00000 0.00016 -0.00070 -0.00054 2.06948 D27 1.01675 -0.00001 0.00016 -0.00070 -0.00054 1.01621 D28 3.13637 0.00001 0.00017 -0.00053 -0.00036 3.13601 D29 -1.08809 0.00000 0.00017 -0.00054 -0.00037 -1.08847 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001731 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-1.584468D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5533 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3165 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0772 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0745 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3163 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0748 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0735 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5084 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0751 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8643 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0668 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.2834 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4588 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.1875 -DE/DX = 0.0 ! ! A6 A(7,1,12) 107.879 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0318 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.2966 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.6708 -DE/DX = 0.0 ! ! A10 A(2,3,13) 121.8435 -DE/DX = 0.0 ! ! A11 A(2,3,14) 121.7809 -DE/DX = 0.0 ! ! A12 A(13,3,14) 116.3753 -DE/DX = 0.0 ! ! A13 A(5,4,15) 121.9614 -DE/DX = 0.0 ! ! A14 A(5,4,16) 121.7767 -DE/DX = 0.0 ! ! A15 A(15,4,16) 116.2619 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.531 -DE/DX = 0.0 ! ! A17 A(4,5,9) 119.9127 -DE/DX = 0.0 ! ! A18 A(6,5,9) 115.5496 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.766 -DE/DX = 0.0 ! ! A20 A(1,6,10) 109.3143 -DE/DX = 0.0 ! ! A21 A(1,6,11) 108.6469 -DE/DX = 0.0 ! ! A22 A(5,6,10) 109.7432 -DE/DX = 0.0 ! ! A23 A(5,6,11) 109.7363 -DE/DX = 0.0 ! ! A24 A(10,6,11) 107.5323 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 117.1957 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -62.4811 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -122.8268 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 57.4964 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -4.5297 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 175.7935 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -67.6755 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 170.6313 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 53.556 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 171.9914 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 50.2982 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -66.7771 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 54.6781 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -67.015 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 175.9097 -DE/DX = 0.0 ! ! D16 D(1,2,3,13) -179.8627 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) 0.3409 -DE/DX = 0.0 ! ! D18 D(8,2,3,13) -0.199 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) 180.0046 -DE/DX = 0.0 ! ! D20 D(15,4,5,6) -0.6556 -DE/DX = 0.0 ! ! D21 D(15,4,5,9) -179.6702 -DE/DX = 0.0 ! ! D22 D(16,4,5,6) 179.4251 -DE/DX = 0.0 ! ! D23 D(16,4,5,9) 0.4105 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) -120.798 -DE/DX = 0.0 ! ! D25 D(4,5,6,10) 0.6476 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) 118.6037 -DE/DX = 0.0 ! ! D27 D(9,5,6,1) 58.2553 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 179.7009 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -62.343 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241973 -0.219149 0.001760 2 6 0 -0.050091 0.376915 1.357184 3 6 0 0.724368 0.262921 2.415644 4 6 0 -0.556519 -3.716730 0.013850 5 6 0 -0.772521 -2.496808 0.458623 6 6 0 -0.827804 -1.266467 -0.412286 7 1 0 0.251785 0.574548 -0.740437 8 1 0 -0.973659 0.926772 1.428916 9 1 0 -0.908478 -2.326207 1.511347 10 1 0 -0.675032 -1.544508 -1.449214 11 1 0 -1.810565 -0.807681 -0.337616 12 1 0 1.218838 -0.688153 0.000224 13 1 0 0.464913 0.707236 3.357745 14 1 0 1.652424 -0.277521 2.382236 15 1 0 -0.411036 -3.924043 -1.030692 16 1 0 -0.517182 -4.561023 0.675649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509228 0.000000 3 C 2.508373 1.316480 0.000000 4 C 3.587591 4.338081 4.821505 0.000000 5 C 2.534887 3.096385 3.699556 1.316316 0.000000 6 C 1.553297 2.537039 3.570078 2.501794 1.508402 7 H 1.086695 2.128427 3.206446 4.431407 3.452560 8 H 2.197196 1.077250 2.073072 4.872220 3.564102 9 H 2.835857 2.840328 3.191790 2.073626 1.075090 10 H 2.168594 3.458076 4.490239 2.621670 2.134531 11 H 2.162049 2.715674 3.892623 3.187275 2.136511 12 H 1.083621 2.141469 2.642594 3.510606 2.728896 13 H 3.488629 2.092029 1.073446 5.638832 4.494669 14 H 2.767571 2.092266 1.074469 4.724070 3.808659 15 H 3.901104 4.932593 5.540491 1.074808 2.094213 16 H 4.458959 5.006586 5.276312 1.073479 2.091240 6 7 8 9 10 6 C 0.000000 7 H 2.159289 0.000000 8 H 2.867332 2.516321 0.000000 9 H 2.197708 3.851119 3.254676 0.000000 10 H 1.084374 2.419039 3.805264 3.070908 0.000000 11 H 1.087142 2.515176 2.613307 2.557019 1.751570 12 H 2.166415 1.754476 3.075092 3.080940 2.533961 13 H 4.447444 4.105865 2.416209 3.807514 5.429243 14 H 3.865087 3.526883 3.042278 3.393197 4.658575 15 H 2.760223 4.556413 5.467780 3.043434 2.430441 16 H 3.483416 5.382444 5.558028 2.417832 3.693146 11 12 13 14 15 11 H 0.000000 12 H 3.050525 0.000000 13 H 4.596572 3.713282 0.000000 14 H 4.435196 2.455728 1.825253 0.000000 15 H 3.485792 3.766996 6.440063 5.403986 0.000000 16 H 4.097209 4.297568 5.992721 5.095884 1.824448 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659535 0.916478 0.482234 2 6 0 -1.696891 0.135521 -0.287029 3 6 0 -2.275494 -0.969934 0.132861 4 6 0 2.537266 -0.683794 0.181564 5 6 0 1.352338 -0.401945 -0.317630 6 6 0 0.702878 0.958368 -0.262620 7 1 0 -1.010049 1.936359 0.615984 8 1 0 -1.955840 0.539816 -1.251372 9 1 0 0.772768 -1.173651 -0.791326 10 1 0 1.362874 1.659491 0.236076 11 1 0 0.536119 1.326646 -1.271799 12 1 0 -0.515095 0.482798 1.464727 13 1 0 -3.007316 -1.486149 -0.458953 14 1 0 -2.042872 -1.402647 1.088439 15 1 0 3.142079 0.060679 0.666510 16 1 0 2.953963 -1.671503 0.125431 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0052947 1.9307306 1.6599288 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17352 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86555 Alpha occ. eigenvalues -- -0.76630 -0.74783 -0.65286 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59746 -0.54806 -0.52245 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30099 0.30626 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35812 0.36382 0.37589 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43551 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86674 0.87433 0.94276 Alpha virt. eigenvalues -- 0.95007 0.96970 1.01303 1.02703 1.04080 Alpha virt. eigenvalues -- 1.08682 1.10362 1.11573 1.11996 1.14075 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29574 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40006 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44694 1.53729 1.59663 1.63883 1.66020 Alpha virt. eigenvalues -- 1.73927 1.77060 2.01315 2.08166 2.33011 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455960 0.270141 -0.078895 0.000539 -0.090504 0.248880 2 C 0.270141 5.288919 0.541981 0.000198 -0.000178 -0.091482 3 C -0.078895 0.541981 5.195645 0.000054 0.000110 0.000614 4 C 0.000539 0.000198 0.000054 5.195738 0.544565 -0.080377 5 C -0.090504 -0.000178 0.000110 0.544565 5.290747 0.265657 6 C 0.248880 -0.091482 0.000614 -0.080377 0.265657 5.462620 7 H 0.386851 -0.048694 0.001060 -0.000026 0.004086 -0.044833 8 H -0.040634 0.397760 -0.041061 0.000000 0.000154 0.000038 9 H -0.001726 0.004260 0.001673 -0.038968 0.394986 -0.039528 10 H -0.037516 0.003526 -0.000048 0.001971 -0.050616 0.393962 11 H -0.048699 -0.001452 0.000180 0.000668 -0.048353 0.383750 12 H 0.388734 -0.048856 0.001849 0.000865 -0.000311 -0.041343 13 H 0.002579 -0.051579 0.395996 0.000000 0.000002 -0.000071 14 H -0.001786 -0.054377 0.399406 0.000004 0.000067 0.000001 15 H 0.000013 -0.000001 0.000000 0.399797 -0.054819 -0.001840 16 H -0.000070 0.000001 0.000000 0.396777 -0.051772 0.002671 7 8 9 10 11 12 1 C 0.386851 -0.040634 -0.001726 -0.037516 -0.048699 0.388734 2 C -0.048694 0.397760 0.004260 0.003526 -0.001452 -0.048856 3 C 0.001060 -0.041061 0.001673 -0.000048 0.000180 0.001849 4 C -0.000026 0.000000 -0.038968 0.001971 0.000668 0.000865 5 C 0.004086 0.000154 0.394986 -0.050616 -0.048353 -0.000311 6 C -0.044833 0.000038 -0.039528 0.393962 0.383750 -0.041343 7 H 0.503821 -0.000656 0.000020 -0.002191 -0.000458 -0.021916 8 H -0.000656 0.460413 0.000078 -0.000037 0.001976 0.002209 9 H 0.000020 0.000078 0.441870 0.002173 -0.000050 0.000338 10 H -0.002191 -0.000037 0.002173 0.491693 -0.023285 -0.000746 11 H -0.000458 0.001976 -0.000050 -0.023285 0.514222 0.003156 12 H -0.021916 0.002209 0.000338 -0.000746 0.003156 0.489405 13 H -0.000063 -0.002096 0.000035 0.000001 0.000000 0.000054 14 H 0.000055 0.002299 0.000050 0.000000 0.000006 0.002247 15 H -0.000001 0.000000 0.002189 0.002397 0.000083 0.000046 16 H 0.000001 0.000000 -0.001940 0.000058 -0.000066 -0.000011 13 14 15 16 1 C 0.002579 -0.001786 0.000013 -0.000070 2 C -0.051579 -0.054377 -0.000001 0.000001 3 C 0.395996 0.399406 0.000000 0.000000 4 C 0.000000 0.000004 0.399797 0.396777 5 C 0.000002 0.000067 -0.054819 -0.051772 6 C -0.000071 0.000001 -0.001840 0.002671 7 H -0.000063 0.000055 -0.000001 0.000001 8 H -0.002096 0.002299 0.000000 0.000000 9 H 0.000035 0.000050 0.002189 -0.001940 10 H 0.000001 0.000000 0.002397 0.000058 11 H 0.000000 0.000006 0.000083 -0.000066 12 H 0.000054 0.002247 0.000046 -0.000011 13 H 0.466347 -0.021370 0.000000 0.000000 14 H -0.021370 0.464954 0.000000 0.000000 15 H 0.000000 0.000000 0.472547 -0.021972 16 H 0.000000 0.000000 -0.021972 0.467843 Mulliken atomic charges: 1 1 C -0.453867 2 C -0.210168 3 C -0.418565 4 C -0.421806 5 C -0.203822 6 C -0.458720 7 H 0.222941 8 H 0.219556 9 H 0.234539 10 H 0.218660 11 H 0.218320 12 H 0.224279 13 H 0.210165 14 H 0.208444 15 H 0.201563 16 H 0.208480 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006647 2 C 0.009387 3 C 0.000045 4 C -0.011763 5 C 0.030718 6 C -0.021740 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 771.9226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1590 Y= 0.2970 Z= -0.0514 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0502 YY= -37.4378 ZZ= -39.2174 XY= 0.8883 XZ= 2.1031 YZ= -0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1484 YY= 1.4640 ZZ= -0.3156 XY= 0.8883 XZ= 2.1031 YZ= -0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7346 YYY= -0.4730 ZZZ= -0.0842 XYY= 0.1292 XXY= -4.9257 XXZ= 1.0562 XZZ= -3.9996 YZZ= 0.8148 YYZ= 0.1318 XYZ= 1.8098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.6349 YYYY= -212.9466 ZZZZ= -90.0279 XXXY= 11.2071 XXXZ= 30.3065 YYYX= -2.8100 YYYZ= 1.4202 ZZZX= 2.5831 ZZZY= -2.9690 XXYY= -148.5014 XXZZ= -145.8292 YYZZ= -50.9681 XXYZ= 1.2981 YYXZ= -0.0227 ZZXY= 3.3507 N-N= 2.176693531396D+02 E-N=-9.735556286176D+02 KE= 2.312811069405D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 C,5,B5,4,A4,1,D3,0 H,1,B6,2,A5,3,D4,0 H,2,B7,1,A6,6,D5,0 H,5,B8,4,A7,1,D6,0 H,6,B9,5,A8,4,D7,0 H,6,B10,5,A9,4,D8,0 H,1,B11,2,A10,3,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,4,B14,1,A13,2,D12,0 H,4,B15,1,A14,2,D13,0 Variables: B1=1.50922765 B2=1.31647964 B3=3.58759074 B4=1.31631625 B5=1.50840191 B6=1.08669529 B7=1.07724999 B8=1.07508975 B9=1.08437374 B10=1.08714239 B11=1.08362073 B12=1.07344614 B13=1.07446868 B14=1.07480764 B15=1.07347875 A1=125.03184422 A2=109.81226442 A3=30.01941748 A4=124.5310331 A5=109.06684744 A6=115.29660008 A7=119.91266824 A8=109.74324545 A9=109.73628559 A10=110.28340139 A11=121.84353546 A12=121.7809151 A13=98.89608731 A14=139.52520426 D1=78.71477076 D2=29.96496853 D3=43.66005286 D4=-122.82678528 D5=-62.48110888 D6=-135.35454698 D7=0.64759832 D8=118.60367558 D9=-4.52972133 D10=-179.86273683 D11=0.34088612 D12=173.10064667 D13=-36.04408949 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|14-Dec-2009|0||# opt hf/3-21g geom=connectivity||BoatTSOpt||0,1|C,0.2419726334,-0.2191487325,0.0017 59649|C,-0.0500905129,0.3769150677,1.3571840012|C,0.7243677143,0.26292 12397,2.4156444474|C,-0.556518504,-3.7167297584,0.0138501036|C,-0.7725 208889,-2.496808097,0.4586225954|C,-0.827803908,-1.2664670733,-0.41228 55905|H,0.2517847112,0.5745478324,-0.7404371896|H,-0.9736594966,0.9267 717315,1.4289162878|H,-0.9084784407,-2.3262068382,1.5113470211|H,-0.67 50320014,-1.5445075249,-1.4492140601|H,-1.8105647199,-0.807681475,-0.3 376161404|H,1.218838243,-0.6881531122,0.0002237878|H,0.4649127919,0.70 72358818,3.3577454314|H,1.6524244601,-0.2775207127,2.3822362697|H,-0.4 110356253,-3.9240428168,-1.0306916575|H,-0.5171820437,-4.5610234634,0. 6756487261||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926612|RMSD=9. 768e-009|RMSF=1.240e-005|Thermal=0.|Dipole=-0.0264757,0.1147126,-0.064 1484|PG=C01 [X(C6H10)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 3 minutes 33.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 14 17:05:14 2009.