Entering Link 1 = C:\G03W\l1.exe PID= 2516. 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 18-Feb-2009 ****************************************** %chk=chair_ts_frozen %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,38=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; --------------- Chair TS Frozen --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 C 6 B8 1 A7 3 D6 0 H 9 B9 6 A8 1 D7 0 C 9 B10 6 A9 1 D8 0 C 9 B11 6 A10 1 D9 0 H 11 B12 9 A11 6 D10 0 H 11 B13 9 A12 6 D11 0 H 12 B14 9 A13 6 D12 0 H 12 B15 9 A14 6 D13 0 Variables: B1 1.07586 B2 1.38935 B3 1.07599 B4 1.07423 B5 1.38927 B6 1.07596 B7 1.07423 B8 2.67723 B9 1.07585 B10 1.38932 B11 1.38926 B12 1.07598 B13 1.07424 B14 1.07599 B15 1.07423 A1 118.1796 A2 118.99591 A3 118.89497 A4 120.53427 A5 118.99656 A6 118.9071 A7 83.7555 A8 109.406 A9 96.24286 A10 47.63696 A11 119.00075 A12 118.89554 A13 119.00423 A14 118.89825 D1 18.04896 D2 164.47431 D3 -35.80766 D4 -177.7749 D5 35.76898 D6 -43.7525 D7 122.83601 D8 0.00276 D9 -126.28247 D10 134.02398 D11 -79.53877 D12 -109.2806 D13 104.25783 The following ModRedundant input section has been read: B 6 12 2.2000 F B 3 11 2.2000 F Iteration 1 RMS(Cart)= 0.02945706 RMS(Int)= 0.04821221 Iteration 2 RMS(Cart)= 0.01628561 RMS(Int)= 0.04497787 Iteration 3 RMS(Cart)= 0.00715689 RMS(Int)= 0.04466273 Iteration 4 RMS(Cart)= 0.00059333 RMS(Int)= 0.04466196 Iteration 5 RMS(Cart)= 0.00006249 RMS(Int)= 0.04466195 Iteration 6 RMS(Cart)= 0.00000731 RMS(Int)= 0.04466195 Iteration 7 RMS(Cart)= 0.00000086 RMS(Int)= 0.04466195 Iteration 1 RMS(Cart)= 0.02711903 RMS(Int)= 0.02246408 Iteration 2 RMS(Cart)= 0.01417519 RMS(Int)= 0.02509212 Iteration 3 RMS(Cart)= 0.00723757 RMS(Int)= 0.02806086 Iteration 4 RMS(Cart)= 0.00365041 RMS(Int)= 0.02983402 Iteration 5 RMS(Cart)= 0.00182973 RMS(Int)= 0.03077688 Iteration 6 RMS(Cart)= 0.00091426 RMS(Int)= 0.03125987 Iteration 7 RMS(Cart)= 0.00045612 RMS(Int)= 0.03150359 Iteration 8 RMS(Cart)= 0.00022737 RMS(Int)= 0.03162575 Iteration 9 RMS(Cart)= 0.00011330 RMS(Int)= 0.03168679 Iteration 10 RMS(Cart)= 0.00005645 RMS(Int)= 0.03171724 Iteration 11 RMS(Cart)= 0.00002812 RMS(Int)= 0.03173242 Iteration 12 RMS(Cart)= 0.00001401 RMS(Int)= 0.03173998 Iteration 13 RMS(Cart)= 0.00000698 RMS(Int)= 0.03174375 Iteration 14 RMS(Cart)= 0.00000348 RMS(Int)= 0.03174563 Iteration 15 RMS(Cart)= 0.00000173 RMS(Int)= 0.03174656 Iteration 16 RMS(Cart)= 0.00000086 RMS(Int)= 0.03174703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3895 estimate D2E/DX2 ! ! R3 R(1,6) 1.3894 estimate D2E/DX2 ! ! R4 R(3,4) 1.039 estimate D2E/DX2 ! ! R5 R(3,5) 1.0603 estimate D2E/DX2 ! ! R6 R(3,11) 2.2 Frozen ! ! R7 R(3,13) 2.5277 estimate D2E/DX2 ! ! R8 R(3,14) 2.4234 estimate D2E/DX2 ! ! R9 R(4,11) 2.5277 estimate D2E/DX2 ! ! R10 R(5,11) 2.4237 estimate D2E/DX2 ! ! R11 R(6,7) 1.039 estimate D2E/DX2 ! ! R12 R(6,8) 1.0603 estimate D2E/DX2 ! ! R13 R(6,12) 2.2 Frozen ! ! R14 R(6,15) 2.5274 estimate D2E/DX2 ! ! R15 R(6,16) 2.4232 estimate D2E/DX2 ! ! R16 R(7,12) 2.5277 estimate D2E/DX2 ! ! R17 R(8,12) 2.4231 estimate D2E/DX2 ! ! R18 R(9,10) 1.0759 estimate D2E/DX2 ! ! R19 R(9,11) 1.3895 estimate D2E/DX2 ! ! R20 R(9,12) 1.3894 estimate D2E/DX2 ! ! R21 R(11,13) 1.039 estimate D2E/DX2 ! ! R22 R(11,14) 1.0603 estimate D2E/DX2 ! ! R23 R(12,15) 1.039 estimate D2E/DX2 ! ! R24 R(12,16) 1.0603 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6515 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.652 estimate D2E/DX2 ! ! A3 A(3,1,6) 116.4744 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.8562 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7778 estimate D2E/DX2 ! ! A6 A(4,3,5) 112.7893 estimate D2E/DX2 ! ! A7 A(1,6,7) 122.8587 estimate D2E/DX2 ! ! A8 A(1,6,8) 119.7871 estimate D2E/DX2 ! ! A9 A(7,6,8) 112.7907 estimate D2E/DX2 ! ! A10 A(10,9,11) 119.6511 estimate D2E/DX2 ! ! A11 A(10,9,12) 119.6556 estimate D2E/DX2 ! ! A12 A(11,9,12) 116.467 estimate D2E/DX2 ! ! A13 A(9,11,13) 122.8621 estimate D2E/DX2 ! ! A14 A(9,11,14) 119.7763 estimate D2E/DX2 ! ! A15 A(13,11,14) 112.7889 estimate D2E/DX2 ! ! A16 A(9,12,15) 122.8658 estimate D2E/DX2 ! ! A17 A(9,12,16) 119.7784 estimate D2E/DX2 ! ! A18 A(15,12,16) 112.7937 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.2566 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 168.5198 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 171.1064 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -34.6304 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -14.2613 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -168.5599 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -171.111 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 34.5904 estimate D2E/DX2 ! ! D9 D(10,9,11,13) 14.2696 estimate D2E/DX2 ! ! D10 D(10,9,11,14) 168.5433 estimate D2E/DX2 ! ! D11 D(12,9,11,13) 171.1094 estimate D2E/DX2 ! ! D12 D(12,9,11,14) -34.6168 estimate D2E/DX2 ! ! D13 D(10,9,12,15) -14.2521 estimate D2E/DX2 ! ! D14 D(10,9,12,16) -168.5554 estimate D2E/DX2 ! ! D15 D(11,9,12,15) -171.0909 estimate D2E/DX2 ! ! D16 D(11,9,12,16) 34.6058 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023648 -0.135494 0.086609 2 1 0 -0.028109 -0.161171 1.162181 3 6 0 1.185952 -0.076065 -0.594568 4 1 0 2.099538 -0.269334 -0.138979 5 1 0 1.208265 -0.233729 -1.642822 6 6 0 -1.141583 0.330076 -0.594493 7 1 0 -2.066604 0.457592 -0.138957 8 1 0 -1.215866 0.189935 -1.642847 9 6 0 0.441135 2.528247 -1.632261 10 1 0 0.445610 2.553933 -2.707826 11 6 0 1.559071 2.062540 -0.951140 12 6 0 -0.768341 2.468660 -0.951065 13 1 0 2.484178 1.935036 -1.406616 14 1 0 1.633314 2.202985 0.097191 15 1 0 -1.682059 2.661716 -1.406465 16 1 0 -0.790554 2.625754 0.097288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075888 0.000000 3 C 1.389484 2.137137 0.000000 4 H 2.139328 2.496317 1.039016 0.000000 5 H 2.125604 3.066256 1.060279 1.748478 0.000000 6 C 1.389400 2.137066 2.362704 3.327409 2.634133 7 H 2.139229 2.496256 3.327385 4.229085 3.669374 8 H 2.125630 3.066305 2.634079 3.669393 2.460875 9 C 3.204068 3.906669 2.900689 3.578638 2.866551 10 H 3.906673 4.751122 3.454108 4.159963 3.080088 11 C 2.900565 3.454006 2.199999 2.527716 2.423704 12 C 2.900509 3.453949 3.228308 4.047323 3.418831 13 H 3.578549 4.159855 2.527715 2.571790 2.527309 14 H 2.866030 3.079573 2.423373 2.526956 3.024217 15 H 3.578265 4.159590 4.047235 4.949551 4.097981 16 H 2.865790 3.079330 3.418343 4.097559 3.898706 6 7 8 9 10 6 C 0.000000 7 H 1.038960 0.000000 8 H 1.060284 1.748450 0.000000 9 C 2.900674 3.578592 2.865914 0.000000 10 H 3.454114 4.159923 3.079476 1.075882 0.000000 11 C 3.228337 4.047348 3.418389 1.389457 2.137103 12 C 2.199999 2.527727 2.423103 1.389391 2.137091 13 H 4.047417 4.949689 4.097744 2.139355 2.496385 14 H 3.418519 4.097751 3.898452 2.125580 3.066256 15 H 2.527441 2.571500 2.526442 2.139334 2.496424 16 H 2.423204 2.526864 3.023602 2.125536 3.066256 11 12 13 14 15 11 C 0.000000 12 C 2.362579 0.000000 13 H 1.039008 3.327335 0.000000 14 H 1.060300 2.633889 1.748486 0.000000 15 H 3.327350 1.039010 4.229137 3.669212 0.000000 16 H 2.633847 1.060290 3.669154 2.460462 1.748527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580242 0.000020 -0.263004 2 1 0 -2.024400 0.000030 -1.242932 3 6 0 -1.068811 1.181396 0.259924 4 1 0 -1.277457 2.114603 -0.146458 5 1 0 -0.798760 1.230495 1.284059 6 6 0 -1.068910 -1.181308 0.259909 7 1 0 -1.277628 -2.114482 -0.146365 8 1 0 -0.798217 -1.230379 1.283882 9 6 0 1.580356 -0.000085 0.262986 10 1 0 2.024523 -0.000082 1.242903 11 6 0 1.068894 1.181267 -0.259893 12 6 0 1.068795 -1.181312 -0.259908 13 1 0 1.277613 2.114525 0.146316 14 1 0 0.798479 1.230248 -1.283959 15 1 0 1.277153 -2.114612 0.146392 16 1 0 0.798204 -1.230214 -1.283921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7750532 3.4395476 2.2630319 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 227.2195853716 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) = -231.598218939 A.U. after 11 cycles Convg = 0.4251D-08 -V/T = 2.0011 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 -- -11.16585 -11.16523 -11.16500 -11.16470 -11.16091 Alpha occ. eigenvalues -- -11.16075 -1.08986 -1.04452 -0.94273 -0.88018 Alpha occ. eigenvalues -- -0.77511 -0.75259 -0.66188 -0.64644 -0.60014 Alpha occ. eigenvalues -- -0.57851 -0.53176 -0.52001 -0.51577 -0.49730 Alpha occ. eigenvalues -- -0.47622 -0.31125 -0.29152 Alpha virt. eigenvalues -- 0.15581 0.15748 0.29130 0.29177 0.31685 Alpha virt. eigenvalues -- 0.32132 0.32359 0.33799 0.37625 0.39352 Alpha virt. eigenvalues -- 0.39591 0.39850 0.41800 0.53073 0.54057 Alpha virt. eigenvalues -- 0.57027 0.57516 0.86783 0.88160 0.89141 Alpha virt. eigenvalues -- 0.93356 0.99977 1.00465 1.04429 1.05933 Alpha virt. eigenvalues -- 1.07352 1.08003 1.11901 1.13867 1.17992 Alpha virt. eigenvalues -- 1.22989 1.28805 1.31334 1.32071 1.35667 Alpha virt. eigenvalues -- 1.36154 1.38657 1.40574 1.44181 1.46223 Alpha virt. eigenvalues -- 1.47426 1.52353 1.60203 1.60997 1.61767 Alpha virt. eigenvalues -- 1.74994 1.87392 1.88379 2.17207 2.31227 Alpha virt. eigenvalues -- 2.69765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239494 0.403929 0.445175 -0.041714 -0.049425 0.445273 2 H 0.403929 0.459900 -0.038763 -0.001761 0.002098 -0.038774 3 C 0.445175 -0.038763 5.315267 0.388686 0.396299 -0.125561 4 H -0.041714 -0.001761 0.388686 0.471148 -0.027511 0.003675 5 H -0.049425 0.002098 0.396299 -0.027511 0.466861 0.000008 6 C 0.445273 -0.038774 -0.125561 0.003675 0.000008 5.315356 7 H -0.041717 -0.001760 0.003675 -0.000063 -0.000004 0.388696 8 H -0.049413 0.002098 0.000010 -0.000004 0.001906 0.396310 9 C -0.016153 -0.000105 -0.026402 0.000509 -0.004066 -0.026403 10 H -0.000105 0.000001 0.000033 -0.000008 0.000210 0.000032 11 C -0.026410 0.000034 0.099356 -0.009756 -0.013558 -0.023103 12 C -0.026412 0.000032 -0.023111 0.000238 0.000363 0.099176 13 H 0.000509 -0.000008 -0.009758 0.000393 -0.000535 0.000238 14 H -0.004072 0.000210 -0.013575 -0.000535 0.000811 0.000363 15 H 0.000509 -0.000008 0.000238 -0.000001 -0.000009 -0.009761 16 H -0.004076 0.000210 0.000363 -0.000009 0.000004 -0.013573 7 8 9 10 11 12 1 C -0.041717 -0.049413 -0.016153 -0.000105 -0.026410 -0.026412 2 H -0.001760 0.002098 -0.000105 0.000001 0.000034 0.000032 3 C 0.003675 0.000010 -0.026402 0.000033 0.099356 -0.023111 4 H -0.000063 -0.000004 0.000509 -0.000008 -0.009756 0.000238 5 H -0.000004 0.001906 -0.004066 0.000210 -0.013558 0.000363 6 C 0.388696 0.396310 -0.026403 0.000032 -0.023103 0.099176 7 H 0.471116 -0.027508 0.000509 -0.000008 0.000238 -0.009751 8 H -0.027508 0.466826 -0.004073 0.000210 0.000364 -0.013579 9 C 0.000509 -0.004073 5.239520 0.403926 0.445171 0.445271 10 H -0.000008 0.000210 0.403926 0.459897 -0.038766 -0.038765 11 C 0.000238 0.000364 0.445171 -0.038766 5.315229 -0.125597 12 C -0.009751 -0.013579 0.445271 -0.038765 -0.125597 5.315360 13 H -0.000001 -0.000009 -0.041704 -0.001760 0.388691 0.003676 14 H -0.000009 0.000004 -0.049432 0.002098 0.396302 0.000009 15 H 0.000393 -0.000537 -0.041705 -0.001759 0.003675 0.388694 16 H -0.000536 0.000813 -0.049433 0.002098 0.000008 0.396314 13 14 15 16 1 C 0.000509 -0.004072 0.000509 -0.004076 2 H -0.000008 0.000210 -0.000008 0.000210 3 C -0.009758 -0.013575 0.000238 0.000363 4 H 0.000393 -0.000535 -0.000001 -0.000009 5 H -0.000535 0.000811 -0.000009 0.000004 6 C 0.000238 0.000363 -0.009761 -0.013573 7 H -0.000001 -0.000009 0.000393 -0.000536 8 H -0.000009 0.000004 -0.000537 0.000813 9 C -0.041704 -0.049432 -0.041705 -0.049433 10 H -0.001760 0.002098 -0.001759 0.002098 11 C 0.388691 0.396302 0.003675 0.000008 12 C 0.003676 0.000009 0.388694 0.396314 13 H 0.471119 -0.027508 -0.000063 -0.000004 14 H -0.027508 0.466876 -0.000004 0.001907 15 H -0.000063 -0.000004 0.471104 -0.027501 16 H -0.000004 0.001907 -0.027501 0.466834 Mulliken atomic charges: 1 1 C -0.275392 2 H 0.212668 3 C -0.411932 4 H 0.216714 5 H 0.226549 6 C -0.411954 7 H 0.216731 8 H 0.226583 9 C -0.275432 10 H 0.212666 11 C -0.411878 12 C -0.411918 13 H 0.216725 14 H 0.226555 15 H 0.216735 16 H 0.226581 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062725 2 H 0.000000 3 C 0.031330 4 H 0.000000 5 H 0.000000 6 C 0.031360 7 H 0.000000 8 H 0.000000 9 C -0.062766 10 H 0.000000 11 C 0.031402 12 C 0.031398 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): = 601.9526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9500 YY= -35.5129 ZZ= -37.0105 XY= 0.0008 XZ= 2.7903 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1255 YY= 3.3116 ZZ= 1.8140 XY= 0.0008 XZ= 2.7903 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -0.0017 ZZZ= 0.0004 XYY= -0.0009 XXY= 0.0031 XXZ= 0.0006 XZZ= -0.0008 YZZ= 0.0004 YYZ= 0.0010 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.3443 YYYY= -292.8485 ZZZZ= -84.1028 XXXY= 0.0064 XXXZ= 19.8472 YYYX= 0.0049 YYYZ= -0.0025 ZZZX= 4.6517 ZZZY= 0.0004 XXYY= -122.9023 XXZZ= -82.8348 YYZZ= -66.8255 XXYZ= 0.0006 YYXZ= 3.9516 ZZXY= -0.0011 N-N= 2.272195853716D+02 E-N=-9.927713735503D+02 KE= 2.313322340241D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005435661 0.031085441 -0.014901287 2 1 -0.000137559 -0.000781983 -0.000934682 3 6 -0.014506598 0.010531364 -0.010875205 4 1 0.023129333 -0.009438571 0.017765001 5 1 -0.003799191 -0.003804567 -0.009724876 6 6 0.017247375 0.004952312 -0.010905098 7 1 -0.025004485 -0.001037801 0.017784924 8 1 0.002287544 -0.004898609 -0.009712880 9 6 -0.005427400 -0.031117644 0.014874227 10 1 0.000133605 0.000787679 0.000930483 11 6 -0.017189516 -0.005010237 0.010914018 12 6 0.014483165 -0.010481356 0.010901164 13 1 0.024964151 0.001050920 -0.017767298 14 1 -0.002279815 0.004881590 0.009705025 15 1 -0.023131515 0.009453392 -0.017761137 16 1 0.003795244 0.003828069 0.009707621 ------------------------------------------------------------------- Cartesian Forces: Max 0.031117644 RMS 0.013271449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030787113 RMS 0.012942240 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02002 0.02173 0.02175 0.02179 0.02253 Eigenvalues --- 0.02262 0.02263 0.02265 0.02431 0.02440 Eigenvalues --- 0.02487 0.02626 0.02631 0.02667 0.13132 Eigenvalues --- 0.14401 0.14547 0.14591 0.15273 0.15405 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17814 Eigenvalues --- 0.20842 0.36208 0.36496 0.36497 0.37049 Eigenvalues --- 0.37607 0.37867 0.39190 0.39403 0.39454 Eigenvalues --- 0.41434 0.45247 0.47089 0.47417 0.47418 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=-3.61537709D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.05807901 RMS(Int)= 0.00209689 Iteration 2 RMS(Cart)= 0.00317790 RMS(Int)= 0.00069344 Iteration 3 RMS(Cart)= 0.00000846 RMS(Int)= 0.00069342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069342 Iteration 1 RMS(Cart)= 0.00034505 RMS(Int)= 0.00029950 Iteration 2 RMS(Cart)= 0.00017756 RMS(Int)= 0.00033482 Iteration 3 RMS(Cart)= 0.00009139 RMS(Int)= 0.00037564 Iteration 4 RMS(Cart)= 0.00004704 RMS(Int)= 0.00040084 Iteration 5 RMS(Cart)= 0.00002422 RMS(Int)= 0.00041470 Iteration 6 RMS(Cart)= 0.00001247 RMS(Int)= 0.00042204 Iteration 7 RMS(Cart)= 0.00000642 RMS(Int)= 0.00042587 Iteration 8 RMS(Cart)= 0.00000330 RMS(Int)= 0.00042786 Iteration 9 RMS(Cart)= 0.00000170 RMS(Int)= 0.00042888 Iteration 10 RMS(Cart)= 0.00000088 RMS(Int)= 0.00042941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 -0.00092 0.00000 -0.00115 -0.00115 2.03199 R2 2.62574 -0.00239 0.00000 -0.00236 -0.00236 2.62339 R3 2.62559 -0.00239 0.00000 -0.00235 -0.00235 2.62324 R4 1.96346 0.03045 0.00000 0.03167 0.03257 1.99603 R5 2.00364 0.00625 0.00000 0.00664 0.00700 2.01064 R6 4.15740 -0.02955 0.00000 0.00000 0.00000 4.15740 R7 4.77669 -0.00112 0.00000 0.02599 0.02422 4.80091 R8 4.57951 0.00919 0.00000 0.09183 0.09104 4.67055 R9 4.77669 -0.00113 0.00000 0.02601 0.02425 4.80094 R10 4.58014 0.00916 0.00000 0.09164 0.09086 4.67099 R11 1.96335 0.03050 0.00000 0.03173 0.03263 1.99598 R12 2.00365 0.00624 0.00000 0.00662 0.00698 2.01063 R13 4.15739 -0.02954 0.00000 0.00000 0.00000 4.15740 R14 4.77617 -0.00110 0.00000 0.02614 0.02437 4.80054 R15 4.57919 0.00920 0.00000 0.09185 0.09107 4.67026 R16 4.77671 -0.00113 0.00000 0.02593 0.02417 4.80088 R17 4.57900 0.00919 0.00000 0.09181 0.09103 4.67003 R18 2.03312 -0.00091 0.00000 -0.00114 -0.00114 2.03198 R19 2.62569 -0.00236 0.00000 -0.00232 -0.00232 2.62337 R20 2.62557 -0.00237 0.00000 -0.00232 -0.00232 2.62325 R21 1.96344 0.03045 0.00000 0.03168 0.03258 1.99602 R22 2.00368 0.00622 0.00000 0.00661 0.00697 2.01065 R23 1.96344 0.03043 0.00000 0.03167 0.03257 1.99601 R24 2.00366 0.00623 0.00000 0.00662 0.00697 2.01063 A1 2.08831 -0.01265 0.00000 -0.01475 -0.01622 2.07210 A2 2.08832 -0.01265 0.00000 -0.01475 -0.01622 2.07211 A3 2.03286 0.03076 0.00000 0.05989 0.05958 2.09244 A4 2.14425 -0.00771 0.00000 -0.01180 -0.01264 2.13161 A5 2.09052 0.00159 0.00000 0.00744 0.00718 2.09770 A6 1.96854 0.00566 0.00000 0.01571 0.01580 1.98435 A7 2.14429 -0.00769 0.00000 -0.01179 -0.01263 2.13166 A8 2.09068 0.00157 0.00000 0.00738 0.00712 2.09780 A9 1.96857 0.00567 0.00000 0.01571 0.01581 1.98438 A10 2.08831 -0.01265 0.00000 -0.01475 -0.01622 2.07208 A11 2.08838 -0.01266 0.00000 -0.01477 -0.01624 2.07214 A12 2.03273 0.03079 0.00000 0.05997 0.05966 2.09240 A13 2.14435 -0.00771 0.00000 -0.01182 -0.01267 2.13168 A14 2.09049 0.00160 0.00000 0.00747 0.00721 2.09770 A15 1.96854 0.00566 0.00000 0.01570 0.01580 1.98434 A16 2.14441 -0.00770 0.00000 -0.01182 -0.01266 2.13175 A17 2.09053 0.00161 0.00000 0.00746 0.00720 2.09773 A18 1.96862 0.00565 0.00000 0.01568 0.01578 1.98440 D1 0.24882 -0.00167 0.00000 -0.02484 -0.02403 0.22480 D2 2.94122 -0.00139 0.00000 0.00945 0.00843 2.94966 D3 2.98637 0.00991 0.00000 0.05140 0.05306 3.03943 D4 -0.60442 0.01018 0.00000 0.08569 0.08552 -0.51890 D5 -0.24891 0.00167 0.00000 0.02484 0.02402 -0.22488 D6 -2.94193 0.00140 0.00000 -0.00935 -0.00833 -2.95026 D7 -2.98645 -0.00990 0.00000 -0.05140 -0.05306 -3.03951 D8 0.60372 -0.01017 0.00000 -0.08559 -0.08542 0.51830 D9 0.24905 -0.00167 0.00000 -0.02488 -0.02406 0.22499 D10 2.94164 -0.00139 0.00000 0.00941 0.00838 2.95001 D11 2.98642 0.00991 0.00000 0.05145 0.05312 3.03954 D12 -0.60418 0.01019 0.00000 0.08574 0.08556 -0.51862 D13 -0.24875 0.00168 0.00000 0.02487 0.02406 -0.22469 D14 -2.94185 0.00139 0.00000 -0.00938 -0.00835 -2.95020 D15 -2.98610 -0.00991 0.00000 -0.05147 -0.05313 -3.03923 D16 0.60399 -0.01019 0.00000 -0.08572 -0.08554 0.51844 Item Value Threshold Converged? Maximum Force 0.024739 0.000450 NO RMS Force 0.010553 0.000300 NO Maximum Displacement 0.182964 0.001800 NO RMS Displacement 0.059730 0.001200 NO Predicted change in Energy=-1.546024D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011905 -0.068349 0.040336 2 1 0 -0.011217 -0.064526 1.115611 3 6 0 1.205017 -0.084385 -0.627529 4 1 0 2.114738 -0.292228 -0.132678 5 1 0 1.237732 -0.263936 -1.675741 6 6 0 -1.162275 0.328744 -0.627456 7 1 0 -2.088622 0.441268 -0.132651 8 1 0 -1.253775 0.171430 -1.675755 9 6 0 0.429387 2.461001 -1.585976 10 1 0 0.428701 2.457113 -2.661247 11 6 0 1.579817 2.063885 -0.918150 12 6 0 -0.787443 2.477006 -0.918095 13 1 0 2.506202 1.951383 -1.412939 14 1 0 1.671333 2.221496 0.130112 15 1 0 -1.697276 2.684655 -1.412804 16 1 0 -0.820116 2.656123 0.130190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075282 0.000000 3 C 1.388236 2.125595 0.000000 4 H 2.145383 2.475835 1.056252 0.000000 5 H 2.131846 3.064520 1.063982 1.775102 0.000000 6 C 1.388157 2.125530 2.403071 3.371829 2.685182 7 H 2.145317 2.475802 3.371835 4.266878 3.734042 8 H 2.131831 3.064531 2.685121 3.734025 2.529258 9 C 3.039283 3.724377 2.828288 3.540163 2.843723 10 H 3.724331 4.562548 3.346325 4.098202 3.004972 11 C 2.828196 3.346297 2.200000 2.540546 2.471784 12 C 2.828229 3.346322 3.258075 4.087566 3.491149 13 H 3.540083 4.098151 2.540532 2.612681 2.566265 14 H 2.843368 3.004676 2.471550 2.566024 3.102658 15 H 3.539932 4.098008 4.087487 5.003200 4.168644 16 H 2.843243 3.004548 3.490801 4.168363 4.002858 6 7 8 9 10 6 C 0.000000 7 H 1.056225 0.000000 8 H 1.063979 1.775092 0.000000 9 C 2.828192 3.540034 2.843101 0.000000 10 H 3.346261 4.098090 3.004374 1.075278 0.000000 11 C 3.257958 4.087461 3.490643 1.388230 2.125578 12 C 2.200000 2.540516 2.471273 1.388162 2.125554 13 H 4.087501 5.003198 4.168300 2.145417 2.475893 14 H 3.490810 4.168395 4.002522 2.131842 3.064528 15 H 2.540338 2.612419 2.565567 2.145391 2.475916 16 H 2.471396 2.565887 3.102128 2.131796 3.064517 11 12 13 14 15 11 C 0.000000 12 C 2.403037 0.000000 13 H 1.056249 3.371831 0.000000 14 H 1.063988 2.685070 1.775098 0.000000 15 H 3.371850 1.056243 4.266956 3.733983 0.000000 16 H 2.685040 1.063979 3.733938 2.529075 1.775120 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491108 -0.000251 -0.293007 2 1 0 -1.876914 -0.000325 -1.296693 3 6 0 -1.069169 1.201401 0.259442 4 1 0 -1.293627 2.133257 -0.184326 5 1 0 -0.849182 1.264562 1.298517 6 6 0 -1.068755 -1.201670 0.259433 7 1 0 -1.292905 -2.133621 -0.184228 8 1 0 -0.848199 -1.264696 1.298391 9 6 0 1.491141 0.000193 0.293022 10 1 0 1.876886 0.000281 1.296727 11 6 0 1.068764 1.201675 -0.259445 12 6 0 1.069183 -1.201362 -0.259437 13 1 0 1.292934 2.133661 0.184191 14 1 0 0.848498 1.264667 -1.298476 15 1 0 1.293393 -2.133295 0.184275 16 1 0 0.848779 -1.264408 -1.298427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6074221 3.5951536 2.3069515 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 227.4876691979 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) = -231.611100673 A.U. after 12 cycles Convg = 0.2031D-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 0.002008326 0.011429604 -0.009954951 2 1 -0.000052062 -0.000297427 0.000006666 3 6 -0.009540788 0.015479943 -0.002904059 4 1 0.009599744 -0.006199090 0.010203670 5 1 -0.002630777 -0.002753955 -0.006732122 6 6 0.014214754 0.011297366 -0.002924234 7 1 -0.011151134 -0.002577165 0.010212051 8 1 0.001539351 -0.003511362 -0.006727691 9 6 -0.001986024 -0.011442124 0.009950546 10 1 0.000050411 0.000301732 -0.000009052 11 6 -0.014211624 -0.011343214 0.002917792 12 6 0.009537747 -0.015452241 0.002923044 13 1 0.011131386 0.002583147 -0.010207232 14 1 -0.001539179 0.003497081 0.006725195 15 1 -0.009601031 0.006210150 -0.010207223 16 1 0.002630901 0.002777556 0.006727599 ------------------------------------------------------------------- Cartesian Forces: Max 0.015479943 RMS 0.007908051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016167846 RMS 0.006484051 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.33D-01 RLast= 3.05D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02003 0.02141 0.02163 0.02171 0.02254 Eigenvalues --- 0.02257 0.02260 0.02323 0.02378 0.02428 Eigenvalues --- 0.02450 0.02521 0.02624 0.04452 0.14222 Eigenvalues --- 0.14281 0.14884 0.15126 0.15565 0.15627 Eigenvalues --- 0.16000 0.16000 0.16000 0.16060 0.17968 Eigenvalues --- 0.24321 0.33947 0.35661 0.36496 0.36505 Eigenvalues --- 0.36739 0.37382 0.39312 0.39370 0.39697 Eigenvalues --- 0.41431 0.45097 0.47240 0.47418 0.49150 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=-3.74372312D-03. Quartic linear search produced a step of 0.66130. Iteration 1 RMS(Cart)= 0.04743100 RMS(Int)= 0.00195903 Iteration 2 RMS(Cart)= 0.00237909 RMS(Int)= 0.00075336 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00075335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075335 Iteration 1 RMS(Cart)= 0.00028246 RMS(Int)= 0.00026476 Iteration 2 RMS(Cart)= 0.00014687 RMS(Int)= 0.00029597 Iteration 3 RMS(Cart)= 0.00007638 RMS(Int)= 0.00033246 Iteration 4 RMS(Cart)= 0.00003972 RMS(Int)= 0.00035525 Iteration 5 RMS(Cart)= 0.00002066 RMS(Int)= 0.00036793 Iteration 6 RMS(Cart)= 0.00001075 RMS(Int)= 0.00037471 Iteration 7 RMS(Cart)= 0.00000559 RMS(Int)= 0.00037829 Iteration 8 RMS(Cart)= 0.00000291 RMS(Int)= 0.00038017 Iteration 9 RMS(Cart)= 0.00000151 RMS(Int)= 0.00038115 Iteration 10 RMS(Cart)= 0.00000079 RMS(Int)= 0.00038166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03199 0.00001 -0.00076 0.00137 0.00061 2.03260 R2 2.62339 -0.00634 -0.00156 -0.01918 -0.02074 2.60265 R3 2.62324 -0.00633 -0.00155 -0.01914 -0.02069 2.60255 R4 1.99603 0.01464 0.02154 0.01451 0.03689 2.03292 R5 2.01064 0.00566 0.00463 0.01368 0.01866 2.02930 R6 4.15740 -0.01617 0.00000 0.00000 0.00000 4.15740 R7 4.80091 -0.00072 0.01602 0.10570 0.12019 4.92109 R8 4.67055 0.00298 0.06021 0.01999 0.07946 4.75002 R9 4.80094 -0.00073 0.01603 0.10502 0.11953 4.92046 R10 4.67099 0.00297 0.06008 0.01972 0.07907 4.75007 R11 1.99598 0.01465 0.02158 0.01451 0.03693 2.03291 R12 2.01063 0.00565 0.00462 0.01366 0.01864 2.02926 R13 4.15740 -0.01616 0.00000 0.00000 0.00000 4.15740 R14 4.80054 -0.00071 0.01612 0.10518 0.11976 4.92031 R15 4.67026 0.00299 0.06022 0.02020 0.07970 4.74996 R16 4.80088 -0.00072 0.01598 0.10559 0.12004 4.92092 R17 4.67003 0.00299 0.06020 0.02053 0.08000 4.75003 R18 2.03198 0.00001 -0.00075 0.00137 0.00062 2.03260 R19 2.62337 -0.00634 -0.00153 -0.01921 -0.02075 2.60263 R20 2.62325 -0.00633 -0.00154 -0.01917 -0.02070 2.60254 R21 1.99602 0.01464 0.02154 0.01449 0.03688 2.03290 R22 2.01065 0.00565 0.00461 0.01368 0.01864 2.02929 R23 1.99601 0.01463 0.02154 0.01451 0.03690 2.03291 R24 2.01063 0.00565 0.00461 0.01368 0.01864 2.02927 A1 2.07210 -0.00451 -0.01072 0.00065 -0.01146 2.06064 A2 2.07211 -0.00451 -0.01072 0.00068 -0.01143 2.06068 A3 2.09244 0.01073 0.03940 -0.00293 0.03594 2.12839 A4 2.13161 -0.00566 -0.00836 -0.02993 -0.03980 2.09181 A5 2.09770 -0.00043 0.00475 -0.01573 -0.01202 2.08568 A6 1.98435 0.00453 0.01045 0.01568 0.02531 2.00966 A7 2.13166 -0.00564 -0.00835 -0.02987 -0.03973 2.09193 A8 2.09780 -0.00044 0.00471 -0.01574 -0.01207 2.08573 A9 1.98438 0.00453 0.01045 0.01568 0.02532 2.00970 A10 2.07208 -0.00451 -0.01073 0.00069 -0.01142 2.06066 A11 2.07214 -0.00451 -0.01074 0.00066 -0.01147 2.06067 A12 2.09240 0.01074 0.03945 -0.00297 0.03595 2.12835 A13 2.13168 -0.00566 -0.00838 -0.02991 -0.03980 2.09188 A14 2.09770 -0.00043 0.00477 -0.01573 -0.01201 2.08569 A15 1.98434 0.00453 0.01045 0.01571 0.02534 2.00968 A16 2.13175 -0.00566 -0.00837 -0.03002 -0.03991 2.09184 A17 2.09773 -0.00043 0.00476 -0.01576 -0.01204 2.08569 A18 1.98440 0.00453 0.01043 0.01567 0.02527 2.00967 D1 0.22480 0.00125 -0.01589 0.04926 0.03394 0.25873 D2 2.94966 -0.00216 0.00558 -0.03285 -0.02801 2.92165 D3 3.03943 0.00621 0.03509 0.04398 0.08032 3.11975 D4 -0.51890 0.00280 0.05655 -0.03813 0.01838 -0.50052 D5 -0.22488 -0.00124 0.01589 -0.04885 -0.03353 -0.25841 D6 -2.95026 0.00216 -0.00551 0.03323 0.02846 -2.92180 D7 -3.03951 -0.00620 -0.03509 -0.04356 -0.07991 -3.11943 D8 0.51830 -0.00279 -0.05649 0.03852 -0.01793 0.50037 D9 0.22499 0.00124 -0.01591 0.04887 0.03352 0.25851 D10 2.95001 -0.00216 0.00554 -0.03314 -0.02834 2.92167 D11 3.03954 0.00620 0.03513 0.04351 0.07990 3.11944 D12 -0.51862 0.00280 0.05658 -0.03850 0.01804 -0.50058 D13 -0.22469 -0.00125 0.01591 -0.04938 -0.03404 -0.25873 D14 -2.95020 0.00216 -0.00552 0.03324 0.02845 -2.92175 D15 -3.03923 -0.00621 -0.03514 -0.04403 -0.08043 -3.11966 D16 0.51844 -0.00280 -0.05657 0.03860 -0.01794 0.50051 Item Value Threshold Converged? Maximum Force 0.011328 0.000450 NO RMS Force 0.004931 0.000300 NO Maximum Displacement 0.126336 0.001800 NO RMS Displacement 0.048303 0.001200 NO Predicted change in Energy=-4.540919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006603 -0.036838 0.008948 2 1 0 -0.005601 -0.031217 1.084539 3 6 0 1.207230 -0.086182 -0.639916 4 1 0 2.094944 -0.355808 -0.095346 5 1 0 1.235996 -0.296871 -1.692511 6 6 0 -1.165490 0.327434 -0.639888 7 1 0 -2.092073 0.374413 -0.095358 8 1 0 -1.263839 0.139052 -1.692490 9 6 0 0.424077 2.429492 -1.554550 10 1 0 0.423017 2.423931 -2.630142 11 6 0 1.583030 2.065115 -0.905798 12 6 0 -0.789653 2.478746 -0.905602 13 1 0 2.509562 2.018223 -1.450414 14 1 0 1.681473 2.253554 0.146798 15 1 0 -1.677437 2.748358 -1.450052 16 1 0 -0.818335 2.689277 0.147013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075606 0.000000 3 C 1.377261 2.108963 0.000000 4 H 2.128172 2.431003 1.075774 0.000000 5 H 2.122883 3.053546 1.073859 1.814443 0.000000 6 C 1.377208 2.108938 2.408501 3.375466 2.695349 7 H 2.128190 2.431061 3.375513 4.250215 3.752007 8 H 2.122845 3.053530 2.695334 3.751957 2.537558 9 C 2.951743 3.633800 2.788996 3.560753 2.848034 10 H 3.633834 4.473290 3.297978 4.116732 2.990460 11 C 2.789606 3.298454 2.200000 2.603796 2.513628 12 C 2.788858 3.297774 3.261440 4.124573 3.525128 13 H 3.561474 4.117310 2.604131 2.764804 2.653345 14 H 2.848595 2.990946 2.513601 2.652990 3.175873 15 H 3.560573 4.116458 4.124590 5.069707 4.221409 16 H 2.847749 2.990081 3.524961 4.221194 4.064628 6 7 8 9 10 6 C 0.000000 7 H 1.075767 0.000000 8 H 1.073840 1.814441 0.000000 9 C 2.789619 3.561404 2.848544 0.000000 10 H 3.298449 4.117199 2.990877 1.075607 0.000000 11 C 3.262608 4.125732 3.526084 1.377251 2.108967 12 C 2.200000 2.604037 2.513606 1.377207 2.108935 13 H 4.125740 5.070831 4.222374 2.128200 2.431055 14 H 3.526189 4.222494 4.065582 2.122871 3.053544 15 H 2.603714 2.764549 2.652983 2.128135 2.431002 16 H 2.513570 2.653252 3.175830 2.122827 3.053514 11 12 13 14 15 11 C 0.000000 12 C 2.408468 0.000000 13 H 1.075763 3.375459 0.000000 14 H 1.073852 2.695314 1.814442 0.000000 15 H 3.375453 1.075768 4.250184 3.751937 0.000000 16 H 2.695282 1.073846 3.751932 2.537498 1.814432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444704 0.002470 0.301580 2 1 0 1.810634 0.003204 1.313027 3 6 0 1.068306 1.206006 -0.252202 4 1 0 1.360668 2.127411 0.219844 5 1 0 0.894990 1.270199 -1.310037 6 6 0 1.073111 -1.202491 -0.252215 7 1 0 1.368819 -2.122796 0.219875 8 1 0 0.899915 -1.267355 -1.310009 9 6 0 -1.444757 -0.002539 -0.301563 10 1 0 -1.810733 -0.003342 -1.312993 11 6 0 -1.073107 1.202505 0.252122 12 6 0 -1.068262 -1.205958 0.252273 13 1 0 -1.368917 2.122745 -0.220023 14 1 0 -0.899980 1.267451 1.309934 15 1 0 -1.360560 -2.127430 -0.219668 16 1 0 -0.894809 -1.270042 1.310078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896012 3.6539998 2.3310459 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 227.9241372984 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) = -231.615049303 A.U. after 12 cycles Convg = 0.5521D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276750 0.001371901 0.003889267 2 1 -0.000016816 -0.000085594 0.000453335 3 6 0.006220956 0.009169158 -0.003538522 4 1 -0.000508238 0.000602291 -0.001051227 5 1 0.000689384 0.000395984 0.000566290 6 6 -0.002697274 0.010766933 -0.003551498 7 1 0.000683253 0.000400745 -0.001045235 8 1 -0.000515680 0.000601578 0.000553255 9 6 -0.000237372 -0.001396076 -0.003894614 10 1 0.000015908 0.000086996 -0.000452895 11 6 0.002684943 -0.010769616 0.003558132 12 6 -0.006245702 -0.009143588 0.003537427 13 1 -0.000678947 -0.000404800 0.001045360 14 1 0.000515752 -0.000603769 -0.000561053 15 1 0.000504901 -0.000598156 0.001049182 16 1 -0.000691817 -0.000393987 -0.000557203 ------------------------------------------------------------------- Cartesian Forces: Max 0.010769616 RMS 0.003498301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005294380 RMS 0.002001682 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 8.70D-01 RLast= 3.72D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02003 0.02167 0.02176 0.02192 0.02254 Eigenvalues --- 0.02254 0.02258 0.02301 0.02354 0.02553 Eigenvalues --- 0.02595 0.02719 0.02795 0.04297 0.14614 Eigenvalues --- 0.14681 0.15047 0.15232 0.15692 0.15727 Eigenvalues --- 0.16000 0.16000 0.16000 0.16139 0.18418 Eigenvalues --- 0.23834 0.33728 0.35261 0.36249 0.36496 Eigenvalues --- 0.36524 0.36816 0.39277 0.39288 0.39778 Eigenvalues --- 0.41429 0.45252 0.47308 0.47418 0.51789 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=-2.78640854D-04. Quartic linear search produced a step of -0.08161. Iteration 1 RMS(Cart)= 0.00907924 RMS(Int)= 0.00004700 Iteration 2 RMS(Cart)= 0.00005533 RMS(Int)= 0.00002548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002548 Iteration 1 RMS(Cart)= 0.00001115 RMS(Int)= 0.00001057 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00001181 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00001328 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00001419 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00001470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03260 0.00045 -0.00005 0.00136 0.00131 2.03391 R2 2.60265 0.00489 0.00169 0.00700 0.00869 2.61134 R3 2.60255 0.00494 0.00169 0.00710 0.00879 2.61134 R4 2.03292 0.00042 -0.00301 -0.00109 -0.00414 2.02878 R5 2.02930 -0.00021 -0.00152 -0.00023 -0.00177 2.02753 R6 4.15740 -0.00529 0.00000 0.00000 -0.00001 4.15739 R7 4.92109 -0.00286 -0.00981 -0.00693 -0.01668 4.90442 R8 4.75002 -0.00084 -0.00649 0.00789 0.00143 4.75145 R9 4.92046 -0.00276 -0.00975 -0.00228 -0.01197 4.90849 R10 4.75007 -0.00084 -0.00645 0.00809 0.00167 4.75173 R11 2.03291 0.00048 -0.00301 -0.00097 -0.00401 2.02889 R12 2.02926 -0.00019 -0.00152 -0.00018 -0.00171 2.02755 R13 4.15740 -0.00529 0.00000 0.00000 -0.00001 4.15739 R14 4.92031 -0.00275 -0.00977 -0.00211 -0.01183 4.90848 R15 4.74996 -0.00083 -0.00650 0.00814 0.00167 4.75163 R16 4.92092 -0.00286 -0.00980 -0.00674 -0.01647 4.90445 R17 4.75003 -0.00084 -0.00653 0.00760 0.00110 4.75113 R18 2.03260 0.00045 -0.00005 0.00136 0.00131 2.03391 R19 2.60263 0.00493 0.00169 0.00707 0.00876 2.61139 R20 2.60254 0.00492 0.00169 0.00707 0.00876 2.61130 R21 2.03290 0.00049 -0.00301 -0.00095 -0.00400 2.02890 R22 2.02929 -0.00020 -0.00152 -0.00021 -0.00174 2.02754 R23 2.03291 0.00042 -0.00301 -0.00109 -0.00413 2.02878 R24 2.02927 -0.00020 -0.00152 -0.00021 -0.00174 2.02753 A1 2.06064 -0.00074 0.00094 0.00065 0.00161 2.06224 A2 2.06068 -0.00075 0.00093 0.00058 0.00154 2.06222 A3 2.12839 0.00188 -0.00293 0.00238 -0.00056 2.12782 A4 2.09181 -0.00062 0.00325 0.00101 0.00430 2.09611 A5 2.08568 0.00054 0.00098 0.00463 0.00564 2.09132 A6 2.00966 -0.00064 -0.00207 -0.00094 -0.00299 2.00667 A7 2.09193 -0.00067 0.00324 0.00047 0.00377 2.09570 A8 2.08573 0.00054 0.00099 0.00437 0.00539 2.09112 A9 2.00970 -0.00063 -0.00207 -0.00118 -0.00321 2.00649 A10 2.06066 -0.00075 0.00093 0.00058 0.00154 2.06220 A11 2.06067 -0.00074 0.00094 0.00064 0.00160 2.06227 A12 2.12835 0.00189 -0.00293 0.00243 -0.00051 2.12784 A13 2.09188 -0.00067 0.00325 0.00050 0.00381 2.09569 A14 2.08569 0.00055 0.00098 0.00442 0.00544 2.09112 A15 2.00968 -0.00064 -0.00207 -0.00116 -0.00319 2.00649 A16 2.09184 -0.00062 0.00326 0.00099 0.00429 2.09613 A17 2.08569 0.00054 0.00098 0.00464 0.00565 2.09134 A18 2.00967 -0.00065 -0.00206 -0.00096 -0.00300 2.00667 D1 0.25873 0.00084 -0.00277 -0.00549 -0.00828 0.25045 D2 2.92165 -0.00104 0.00229 0.00523 0.00754 2.92919 D3 3.11975 0.00231 -0.00656 0.00939 0.00279 3.12254 D4 -0.50052 0.00044 -0.00150 0.02010 0.01861 -0.48191 D5 -0.25841 -0.00090 0.00274 0.00327 0.00603 -0.25238 D6 -2.92180 0.00105 -0.00232 -0.00498 -0.00733 -2.92913 D7 -3.11943 -0.00238 0.00652 -0.01162 -0.00505 -3.12447 D8 0.50037 -0.00043 0.00146 -0.01987 -0.01841 0.48197 D9 0.25851 0.00090 -0.00274 -0.00333 -0.00609 0.25242 D10 2.92167 -0.00104 0.00231 0.00516 0.00750 2.92917 D11 3.11944 0.00238 -0.00652 0.01175 0.00518 3.12462 D12 -0.50058 0.00044 -0.00147 0.02024 0.01877 -0.48181 D13 -0.25873 -0.00083 0.00278 0.00557 0.00838 -0.25035 D14 -2.92175 0.00103 -0.00232 -0.00508 -0.00743 -2.92918 D15 -3.11966 -0.00231 0.00656 -0.00949 -0.00288 -3.12254 D16 0.50051 -0.00044 0.00146 -0.02015 -0.01869 0.48182 Item Value Threshold Converged? Maximum Force 0.004941 0.000450 NO RMS Force 0.001437 0.000300 NO Maximum Displacement 0.025275 0.001800 NO RMS Displacement 0.009081 0.001200 NO Predicted change in Energy=-1.692995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003768 -0.028767 0.009732 2 1 0 -0.001991 -0.018165 1.085977 3 6 0 1.212278 -0.089105 -0.643819 4 1 0 2.101413 -0.353556 -0.103366 5 1 0 1.242882 -0.297327 -1.695899 6 6 0 -1.167501 0.328911 -0.643972 7 1 0 -2.093763 0.381469 -0.103613 8 1 0 -1.266925 0.143421 -1.696062 9 6 0 0.421335 2.421263 -1.555338 10 1 0 0.419698 2.410556 -2.631581 11 6 0 1.585044 2.063720 -0.901456 12 6 0 -0.794761 2.481702 -0.901928 13 1 0 2.511378 2.011213 -1.441705 14 1 0 1.684322 2.249274 0.150633 15 1 0 -1.683856 2.746039 -1.442498 16 1 0 -0.825486 2.690034 0.150126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076298 0.000000 3 C 1.381861 2.114633 0.000000 4 H 2.133088 2.439535 1.073585 0.000000 5 H 2.129657 3.060469 1.072924 1.810083 0.000000 6 C 1.381859 2.114615 2.416213 3.382870 2.703455 7 H 2.132889 2.439332 3.382775 4.259079 3.758901 8 H 2.129541 3.060377 2.703281 3.758904 2.548213 9 C 2.938164 3.620298 2.785392 3.553942 2.843489 10 H 3.620243 4.460577 3.290546 4.106136 2.980900 11 C 2.780844 3.286763 2.199997 2.597462 2.514510 12 C 2.785543 3.290834 3.271678 4.130885 3.536295 13 H 3.548823 4.101776 2.595307 2.747973 2.646329 14 H 2.838833 2.976541 2.514358 2.648246 3.176434 15 H 3.554042 4.106419 4.130802 5.072378 4.229903 16 H 2.843732 2.981326 3.536446 4.230182 4.075572 6 7 8 9 10 6 C 0.000000 7 H 1.073643 0.000000 8 H 1.072933 1.810033 0.000000 9 C 2.780814 3.548800 2.838766 0.000000 10 H 3.286798 4.101866 2.976541 1.076298 0.000000 11 C 3.263796 4.123123 3.528835 1.381889 2.114630 12 C 2.199997 2.595321 2.514189 1.381842 2.114633 13 H 4.123186 5.064965 4.222430 2.132916 2.439345 14 H 3.528751 4.222234 4.068754 2.129567 3.060393 15 H 2.597456 2.748059 2.647970 2.133083 2.439551 16 H 2.514452 2.646201 3.176242 2.129650 3.060472 11 12 13 14 15 11 C 0.000000 12 C 2.416233 0.000000 13 H 1.073648 3.382791 0.000000 14 H 1.072930 2.703287 1.810037 0.000000 15 H 3.382897 1.073583 4.259103 3.758918 0.000000 16 H 2.703470 1.072923 3.758907 2.548217 1.810079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436385 0.018427 -0.307808 2 1 0 1.795949 0.023835 -1.322255 3 6 0 1.087830 -1.194986 0.254043 4 1 0 1.387079 -2.112155 -0.216950 5 1 0 0.915048 -1.263753 1.310728 6 6 0 1.052431 1.220968 0.254340 7 1 0 1.326420 2.146492 -0.215814 8 1 0 0.877815 1.284188 1.311079 9 6 0 -1.436317 -0.018466 0.307845 10 1 0 -1.795804 -0.024030 1.322318 11 6 0 -1.052423 -1.220961 -0.254514 12 6 0 -1.087896 1.195011 -0.253904 13 1 0 -1.326433 -2.146548 0.215515 14 1 0 -0.877845 -1.284027 -1.311266 15 1 0 -1.387085 2.112122 0.217235 16 1 0 -0.915208 1.263916 -1.310595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5577087 3.6705844 2.3336396 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 227.7620883099 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) = -231.615167321 A.U. after 12 cycles Convg = 0.3541D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272971 -0.001008031 -0.000697992 2 1 0.000001988 -0.000028135 -0.000299664 3 6 0.000955562 0.011759918 -0.000896901 4 1 0.000355165 -0.000074834 0.000359356 5 1 -0.000153715 -0.000024163 0.000036244 6 6 0.002577513 0.011098515 -0.000782655 7 1 -0.000347499 -0.000013545 0.000327209 8 1 0.000124435 -0.000072880 0.000043638 9 6 0.000293401 0.001025440 0.000707590 10 1 -0.000003274 0.000027229 0.000299805 11 6 -0.002597744 -0.011116693 0.000759440 12 6 -0.000951299 -0.011756591 0.000907681 13 1 0.000343875 0.000013638 -0.000326214 14 1 -0.000126035 0.000069785 -0.000040335 15 1 -0.000355298 0.000073809 -0.000361213 16 1 0.000155897 0.000026540 -0.000035990 ------------------------------------------------------------------- Cartesian Forces: Max 0.011759918 RMS 0.003371970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005185074 RMS 0.001432131 Search for a local minimum. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 6.97D-01 RLast= 5.79D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02001 0.02165 0.02174 0.02194 0.02250 Eigenvalues --- 0.02254 0.02258 0.02306 0.02344 0.02528 Eigenvalues --- 0.02568 0.02654 0.02795 0.05509 0.14714 Eigenvalues --- 0.14753 0.15104 0.15292 0.15715 0.15746 Eigenvalues --- 0.15983 0.16000 0.16000 0.16511 0.18408 Eigenvalues --- 0.23817 0.33939 0.35221 0.36264 0.36496 Eigenvalues --- 0.36633 0.36791 0.39279 0.39303 0.39786 Eigenvalues --- 0.41377 0.45214 0.47316 0.47387 0.53148 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=-3.39433885D-05. Quartic linear search produced a step of -0.23351. Iteration 1 RMS(Cart)= 0.01180690 RMS(Int)= 0.00005603 Iteration 2 RMS(Cart)= 0.00004904 RMS(Int)= 0.00000778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000778 Iteration 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03391 -0.00030 -0.00031 -0.00023 -0.00053 2.03337 R2 2.61134 -0.00066 -0.00203 0.00212 0.00009 2.61143 R3 2.61134 -0.00083 -0.00205 0.00189 -0.00017 2.61117 R4 2.02878 0.00172 0.00097 0.00079 0.00176 2.03055 R5 2.02753 0.00061 0.00041 -0.00023 0.00019 2.02773 R6 4.15739 -0.00519 0.00000 0.00000 0.00001 4.15740 R7 4.90442 -0.00154 0.00389 0.01086 0.01474 4.91916 R8 4.75145 -0.00127 -0.00033 -0.00349 -0.00382 4.74763 R9 4.90849 -0.00224 0.00280 -0.01340 -0.01062 4.89787 R10 4.75173 -0.00132 -0.00039 -0.00564 -0.00605 4.74569 R11 2.02889 0.00131 0.00094 0.00010 0.00105 2.02994 R12 2.02755 0.00057 0.00040 -0.00031 0.00009 2.02764 R13 4.15739 -0.00518 0.00000 0.00000 0.00001 4.15740 R14 4.90848 -0.00224 0.00276 -0.01346 -0.01071 4.89777 R15 4.75163 -0.00131 -0.00039 -0.00550 -0.00591 4.74571 R16 4.90445 -0.00154 0.00385 0.01075 0.01459 4.91903 R17 4.75113 -0.00125 -0.00026 -0.00306 -0.00330 4.74783 R18 2.03391 -0.00030 -0.00030 -0.00023 -0.00054 2.03337 R19 2.61139 -0.00085 -0.00205 0.00184 -0.00020 2.61119 R20 2.61130 -0.00066 -0.00205 0.00214 0.00009 2.61139 R21 2.02890 0.00130 0.00093 0.00010 0.00104 2.02994 R22 2.02754 0.00058 0.00041 -0.00030 0.00011 2.02765 R23 2.02878 0.00173 0.00096 0.00080 0.00177 2.03055 R24 2.02753 0.00061 0.00041 -0.00022 0.00019 2.02772 A1 2.06224 -0.00033 -0.00038 -0.00111 -0.00148 2.06076 A2 2.06222 -0.00026 -0.00036 -0.00082 -0.00118 2.06104 A3 2.12782 0.00069 0.00013 0.00172 0.00186 2.12968 A4 2.09611 -0.00098 -0.00100 -0.00074 -0.00174 2.09437 A5 2.09132 -0.00051 -0.00132 -0.00006 -0.00138 2.08994 A6 2.00667 0.00037 0.00070 -0.00090 -0.00020 2.00647 A7 2.09570 -0.00070 -0.00088 0.00180 0.00092 2.09661 A8 2.09112 -0.00053 -0.00126 0.00122 -0.00003 2.09109 A9 2.00649 0.00031 0.00075 0.00022 0.00098 2.00746 A10 2.06220 -0.00026 -0.00036 -0.00081 -0.00117 2.06103 A11 2.06227 -0.00033 -0.00037 -0.00113 -0.00150 2.06077 A12 2.12784 0.00068 0.00012 0.00170 0.00183 2.12967 A13 2.09569 -0.00070 -0.00089 0.00180 0.00091 2.09660 A14 2.09112 -0.00053 -0.00127 0.00119 -0.00007 2.09106 A15 2.00649 0.00031 0.00075 0.00022 0.00097 2.00746 A16 2.09613 -0.00099 -0.00100 -0.00075 -0.00176 2.09437 A17 2.09134 -0.00051 -0.00132 -0.00006 -0.00138 2.08996 A18 2.00667 0.00037 0.00070 -0.00090 -0.00019 2.00648 D1 0.25045 0.00140 0.00193 0.00359 0.00553 0.25598 D2 2.92919 -0.00126 -0.00176 -0.00078 -0.00256 2.92663 D3 3.12254 0.00178 -0.00065 0.00256 0.00192 3.12446 D4 -0.48191 -0.00088 -0.00435 -0.00181 -0.00617 -0.48808 D5 -0.25238 -0.00096 -0.00141 0.00836 0.00694 -0.24544 D6 -2.92913 0.00120 0.00171 0.00042 0.00212 -2.92700 D7 -3.12447 -0.00133 0.00118 0.00943 0.01060 -3.11387 D8 0.48197 0.00083 0.00430 0.00149 0.00578 0.48775 D9 0.25242 0.00096 0.00142 -0.00842 -0.00699 0.24543 D10 2.92917 -0.00121 -0.00175 -0.00055 -0.00230 2.92688 D11 3.12462 0.00133 -0.00121 -0.00963 -0.01083 3.11379 D12 -0.48181 -0.00084 -0.00438 -0.00176 -0.00614 -0.48795 D13 -0.25035 -0.00140 -0.00196 -0.00371 -0.00567 -0.25603 D14 -2.92918 0.00126 0.00174 0.00069 0.00244 -2.92674 D15 -3.12254 -0.00178 0.00067 -0.00254 -0.00188 -3.12442 D16 0.48182 0.00088 0.00436 0.00186 0.00624 0.48805 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.023564 0.001800 NO RMS Displacement 0.011803 0.001200 NO Predicted change in Energy=-2.928398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011696 -0.030966 0.009606 2 1 0 -0.009524 -0.023501 1.085593 3 6 0 1.205534 -0.079112 -0.642851 4 1 0 2.095302 -0.342941 -0.101282 5 1 0 1.237672 -0.286498 -1.695155 6 6 0 -1.178302 0.322445 -0.641103 7 1 0 -2.103825 0.374660 -0.098348 8 1 0 -1.279066 0.138044 -1.693305 9 6 0 0.429162 2.423629 -1.555196 10 1 0 0.426849 2.416254 -2.631183 11 6 0 1.595853 2.070096 -0.904683 12 6 0 -0.787962 2.471693 -0.902572 13 1 0 2.521285 2.017876 -1.447588 14 1 0 1.696791 2.254522 0.147505 15 1 0 -1.677812 2.735585 -1.443978 16 1 0 -0.819964 2.678894 0.149771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076015 0.000000 3 C 1.381907 2.113522 0.000000 4 H 2.132854 2.437418 1.074518 0.000000 5 H 2.128949 3.058958 1.073026 1.810841 0.000000 6 C 1.381771 2.113575 2.417422 3.383878 2.705323 7 H 2.133820 2.438512 3.384413 4.260003 3.761984 8 H 2.129483 3.059429 2.706261 3.761947 2.552295 9 C 2.944147 3.626935 2.774678 3.541723 2.831619 10 H 3.626978 4.467353 3.284306 4.098450 2.972953 11 C 2.799036 3.304782 2.200000 2.591843 2.511309 12 C 2.774520 3.284015 3.247782 4.108217 3.512691 13 H 3.568917 4.121799 2.603106 2.750902 2.649357 14 H 2.856817 2.996817 2.512338 2.639606 3.172217 15 H 3.541561 4.098105 4.108285 5.051390 4.206675 16 H 2.831305 2.972459 3.512476 4.206340 4.053537 6 7 8 9 10 6 C 0.000000 7 H 1.074198 0.000000 8 H 1.072980 1.811106 0.000000 9 C 2.799015 3.568852 2.856750 0.000000 10 H 3.304688 4.121610 2.996665 1.076015 0.000000 11 C 3.289331 4.148770 3.552452 1.381781 2.113575 12 C 2.200000 2.603040 2.512441 1.381890 2.113512 13 H 4.148718 5.090408 4.246978 2.133821 2.438497 14 H 3.552603 4.247235 4.089473 2.129476 3.059414 15 H 2.591788 2.750668 2.639769 2.132844 2.437421 16 H 2.511323 2.649407 3.172322 2.128940 3.058958 11 12 13 14 15 11 C 0.000000 12 C 2.417408 0.000000 13 H 1.074197 3.384392 0.000000 14 H 1.072986 2.706257 1.811108 0.000000 15 H 3.383873 1.074519 4.259992 3.761939 0.000000 16 H 2.705306 1.073025 3.761974 2.552284 1.810843 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437026 0.095418 0.304604 2 1 0 1.799592 0.124043 1.317292 3 6 0 0.976605 1.272170 -0.254801 4 1 0 1.198313 2.212960 0.214613 5 1 0 0.796308 1.324584 -1.311272 6 6 0 1.159919 -1.138290 -0.252591 7 1 0 1.511829 -2.035485 0.221859 8 1 0 0.989299 -1.220403 -1.308731 9 6 0 -1.437073 -0.095499 -0.304576 10 1 0 -1.799688 -0.124283 -1.317241 11 6 0 -1.159941 1.138315 0.252399 12 6 0 -0.976545 -1.272124 0.254964 13 1 0 -1.511878 2.035420 -0.222199 14 1 0 -0.989389 1.220591 1.308544 15 1 0 -1.198235 -2.213004 -0.214281 16 1 0 -0.796098 -1.324361 1.311417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5595674 3.6631249 2.3290931 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 227.6757068439 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) = -231.615116598 A.U. after 12 cycles Convg = 0.3721D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000530055 -0.000160101 -0.000285321 2 1 -0.000038643 0.000011555 -0.000014814 3 6 0.002423513 0.010011601 -0.000975765 4 1 -0.000213233 -0.000146789 -0.000070069 5 1 -0.000009166 -0.000044710 0.000104640 6 6 0.003728551 0.011716718 -0.001644291 7 1 0.000083254 0.000120919 0.000102438 8 1 0.000054124 -0.000075144 0.000072147 9 6 -0.000518312 0.000142493 0.000278204 10 1 0.000036589 -0.000010501 0.000014178 11 6 -0.003728284 -0.011710597 0.001663531 12 6 -0.002437008 -0.010002963 0.000967475 13 1 -0.000081972 -0.000122489 -0.000101954 14 1 -0.000051861 0.000075566 -0.000076523 15 1 0.000213988 0.000149787 0.000070657 16 1 0.000008403 0.000044655 -0.000104533 ------------------------------------------------------------------- Cartesian Forces: Max 0.011716718 RMS 0.003299956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005371511 RMS 0.001637672 Search for a local minimum. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 5 4 Trust test=-1.73D+00 RLast= 3.69D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.02145 0.02166 0.02174 0.02187 0.02225 Eigenvalues --- 0.02254 0.02258 0.02347 0.02529 0.02530 Eigenvalues --- 0.02572 0.02698 0.03132 0.12355 0.14668 Eigenvalues --- 0.14708 0.15276 0.15294 0.15709 0.15742 Eigenvalues --- 0.15973 0.16000 0.16000 0.18397 0.20281 Eigenvalues --- 0.23471 0.33648 0.35260 0.36268 0.36429 Eigenvalues --- 0.36496 0.36817 0.39272 0.39308 0.39653 Eigenvalues --- 0.45075 0.45220 0.47313 0.48594 0.49650 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.04406883D-05. Quartic linear search produced a step of -0.73266. Iteration 1 RMS(Cart)= 0.01221486 RMS(Int)= 0.00006093 Iteration 2 RMS(Cart)= 0.00005303 RMS(Int)= 0.00000940 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000940 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00001 0.00039 -0.00107 -0.00068 2.03270 R2 2.61143 -0.00112 -0.00006 -0.00156 -0.00163 2.60980 R3 2.61117 -0.00017 0.00012 -0.00145 -0.00133 2.60984 R4 2.03055 0.00001 -0.00129 0.00236 0.00106 2.03161 R5 2.02773 0.00033 -0.00014 0.00024 0.00009 2.02781 R6 4.15740 -0.00537 0.00000 0.00000 0.00000 4.15739 R7 4.91916 -0.00404 -0.01080 0.00078 -0.01002 4.90914 R8 4.74763 -0.00115 0.00280 -0.00847 -0.00570 4.74193 R9 4.89787 -0.00035 0.00778 0.00793 0.01570 4.91358 R10 4.74569 -0.00088 0.00443 -0.00765 -0.00320 4.74249 R11 2.02994 0.00222 -0.00077 0.00253 0.00177 2.03171 R12 2.02764 0.00050 -0.00007 0.00023 0.00017 2.02781 R13 4.15740 -0.00537 0.00000 0.00000 0.00000 4.15739 R14 4.89777 -0.00034 0.00785 0.00783 0.01567 4.91344 R15 4.74571 -0.00088 0.00433 -0.00752 -0.00317 4.74254 R16 4.91903 -0.00404 -0.01069 0.00059 -0.01009 4.90894 R17 4.74783 -0.00116 0.00242 -0.00781 -0.00541 4.74241 R18 2.03337 -0.00001 0.00039 -0.00107 -0.00067 2.03270 R19 2.61119 -0.00017 0.00015 -0.00150 -0.00135 2.60984 R20 2.61139 -0.00110 -0.00007 -0.00156 -0.00162 2.60977 R21 2.02994 0.00222 -0.00076 0.00252 0.00176 2.03169 R22 2.02765 0.00049 -0.00008 0.00025 0.00018 2.02783 R23 2.03055 0.00001 -0.00130 0.00236 0.00107 2.03161 R24 2.02772 0.00033 -0.00014 0.00024 0.00009 2.02781 A1 2.06076 0.00001 0.00109 -0.00203 -0.00094 2.05982 A2 2.06104 -0.00038 0.00086 -0.00215 -0.00129 2.05975 A3 2.12968 0.00056 -0.00136 0.00235 0.00099 2.13067 A4 2.09437 -0.00025 0.00128 -0.00051 0.00077 2.09513 A5 2.08994 -0.00033 0.00101 -0.00166 -0.00064 2.08930 A6 2.00647 0.00008 0.00015 0.00095 0.00110 2.00757 A7 2.09661 -0.00174 -0.00067 -0.00147 -0.00215 2.09446 A8 2.09109 -0.00024 0.00002 -0.00210 -0.00210 2.08899 A9 2.00746 0.00040 -0.00072 0.00080 0.00006 2.00753 A10 2.06103 -0.00038 0.00086 -0.00214 -0.00128 2.05975 A11 2.06077 0.00001 0.00110 -0.00205 -0.00096 2.05981 A12 2.12967 0.00056 -0.00134 0.00231 0.00097 2.13063 A13 2.09660 -0.00174 -0.00067 -0.00148 -0.00216 2.09444 A14 2.09106 -0.00023 0.00005 -0.00214 -0.00212 2.08894 A15 2.00746 0.00040 -0.00071 0.00078 0.00006 2.00752 A16 2.09437 -0.00024 0.00129 -0.00053 0.00076 2.09513 A17 2.08996 -0.00033 0.00101 -0.00168 -0.00065 2.08930 A18 2.00648 0.00008 0.00014 0.00096 0.00111 2.00758 D1 0.25598 0.00006 -0.00405 -0.00206 -0.00611 0.24988 D2 2.92663 -0.00109 0.00187 -0.00474 -0.00286 2.92378 D3 3.12446 0.00079 -0.00141 -0.01009 -0.01150 3.11296 D4 -0.48808 -0.00036 0.00452 -0.01278 -0.00825 -0.49632 D5 -0.24544 -0.00238 -0.00509 -0.00190 -0.00698 -0.25242 D6 -2.92700 0.00139 -0.00156 0.00472 0.00317 -2.92383 D7 -3.11387 -0.00317 -0.00777 0.00612 -0.00165 -3.11552 D8 0.48775 0.00060 -0.00424 0.01274 0.00851 0.49626 D9 0.24543 0.00238 0.00512 0.00187 0.00698 0.25241 D10 2.92688 -0.00138 0.00168 -0.00491 -0.00324 2.92364 D11 3.11379 0.00317 0.00793 -0.00641 0.00152 3.11531 D12 -0.48795 -0.00059 0.00450 -0.01319 -0.00871 -0.49666 D13 -0.25603 -0.00006 0.00416 0.00187 0.00603 -0.25000 D14 -2.92674 0.00109 -0.00179 0.00462 0.00282 -2.92392 D15 -3.12442 -0.00079 0.00138 0.01017 0.01154 -3.11288 D16 0.48805 0.00036 -0.00457 0.01292 0.00834 0.49639 Item Value Threshold Converged? Maximum Force 0.001856 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.020635 0.001800 NO RMS Displacement 0.012208 0.001200 NO Predicted change in Energy=-3.308514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005114 -0.036815 0.009678 2 1 0 -0.004687 -0.032308 1.085326 3 6 0 1.212806 -0.088963 -0.639355 4 1 0 2.101704 -0.353068 -0.095378 5 1 0 1.246170 -0.296318 -1.691674 6 6 0 -1.167389 0.329595 -0.640099 7 1 0 -2.093518 0.382156 -0.096563 8 1 0 -1.268533 0.145870 -1.692476 9 6 0 0.422545 2.429584 -1.555259 10 1 0 0.421855 2.425279 -2.630907 11 6 0 1.584933 2.062896 -0.905847 12 6 0 -0.795207 2.481526 -0.905931 13 1 0 2.510904 2.010314 -1.449640 14 1 0 1.686389 2.246595 0.146517 15 1 0 -1.684237 2.745784 -1.449620 16 1 0 -0.828324 2.688553 0.146459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075658 0.000000 3 C 1.381047 2.111877 0.000000 4 H 2.133010 2.435946 1.075082 0.000000 5 H 2.127828 3.057135 1.073073 1.811993 0.000000 6 C 1.381069 2.111857 2.416717 3.383743 2.706076 7 H 2.132664 2.435540 3.383542 4.259160 3.762742 8 H 2.127658 3.056998 2.705782 3.762732 2.553284 9 C 2.952125 3.635399 2.794006 3.562861 2.850878 10 H 3.635506 4.475719 3.303528 4.119468 2.994787 11 C 2.788408 3.298718 2.199998 2.600153 2.509616 12 C 2.793677 3.302936 3.272705 4.133282 3.535680 13 H 3.556781 4.114190 2.597804 2.754460 2.641720 14 H 2.844973 2.989064 2.509324 2.643719 3.168461 15 H 3.562564 4.118815 4.133422 5.076436 4.230870 16 H 2.850266 2.993816 3.535295 4.230249 4.073293 6 7 8 9 10 6 C 0.000000 7 H 1.075132 0.000000 8 H 1.073071 1.812008 0.000000 9 C 2.788433 3.556730 2.844982 0.000000 10 H 3.298622 4.113923 2.988941 1.075658 0.000000 11 C 3.263469 4.124419 3.526477 1.381065 2.111849 12 C 2.199998 2.597700 2.509577 1.381031 2.111859 13 H 4.124320 5.067783 4.221287 2.132647 2.435511 14 H 3.526713 4.221720 4.065280 2.127634 3.056969 15 H 2.600082 2.754091 2.644115 2.132996 2.435936 16 H 2.509645 2.641826 3.168707 2.127811 3.057127 11 12 13 14 15 11 C 0.000000 12 C 2.416675 0.000000 13 H 1.075127 3.383494 0.000000 14 H 1.073084 2.705764 1.812007 0.000000 15 H 3.383710 1.075083 4.259122 3.762707 0.000000 16 H 2.706031 1.073071 3.762709 2.553255 1.811996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444825 -0.020820 0.301057 2 1 0 1.812754 -0.027296 1.311813 3 6 0 1.090405 1.193748 -0.252568 4 1 0 1.393330 2.110070 0.221131 5 1 0 0.913596 1.265510 -1.308539 6 6 0 1.050478 -1.222639 -0.253445 7 1 0 1.325325 -2.148547 0.218852 8 1 0 0.871429 -1.287426 -1.309487 9 6 0 -1.444960 0.020697 -0.300987 10 1 0 -1.813038 0.026880 -1.311689 11 6 0 -1.050499 1.222673 0.253085 12 6 0 -1.090272 -1.193675 0.252857 13 1 0 -1.325391 2.148429 -0.219469 14 1 0 -0.871476 1.287773 1.309126 15 1 0 -1.393220 -2.110153 -0.220530 16 1 0 -0.913171 -1.265141 1.308796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637515 3.6560492 2.3250429 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 227.6354430486 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) = -231.615160088 A.U. after 12 cycles Convg = 0.2189D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111661 0.001230431 0.000697926 2 1 0.000010695 0.000013520 0.000341255 3 6 0.002258634 0.010785821 -0.002194393 4 1 -0.000523582 0.000163492 -0.000346105 5 1 0.000138789 -0.000016897 0.000104391 6 6 0.000970494 0.010570756 -0.002005700 7 1 0.000538468 -0.000087314 -0.000395395 8 1 -0.000162863 0.000047988 0.000104722 9 6 -0.000107907 -0.001271588 -0.000716467 10 1 -0.000012305 -0.000010904 -0.000342113 11 6 -0.000954076 -0.010549618 0.002046966 12 6 -0.002283893 -0.010772445 0.002179644 13 1 -0.000533303 0.000084932 0.000395299 14 1 0.000166967 -0.000045570 -0.000114099 15 1 0.000524046 -0.000158396 0.000347721 16 1 -0.000141824 0.000015791 -0.000103654 ------------------------------------------------------------------- Cartesian Forces: Max 0.010785821 RMS 0.003200392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005661794 RMS 0.001558502 Search for a local minimum. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 5 6 4 Trust test=-2.19D-01 RLast= 4.30D-02 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.55084. Iteration 1 RMS(Cart)= 0.00424496 RMS(Int)= 0.00001041 Iteration 2 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03270 0.00034 0.00067 0.00000 0.00067 2.03337 R2 2.60980 0.00047 0.00085 0.00000 0.00085 2.61065 R3 2.60984 0.00027 0.00082 0.00000 0.00082 2.61066 R4 2.03161 0.00099 -0.00156 0.00000 -0.00156 2.03005 R5 2.02781 0.00026 -0.00015 0.00000 -0.00015 2.02766 R6 4.15739 -0.00566 0.00000 0.00000 0.00000 4.15740 R7 4.90914 -0.00216 -0.00260 0.00000 -0.00260 4.90653 R8 4.74193 -0.00065 0.00524 0.00000 0.00524 4.74717 R9 4.91358 -0.00298 -0.00280 0.00000 -0.00281 4.91077 R10 4.74249 -0.00073 0.00509 0.00000 0.00509 4.74758 R11 2.03171 0.00052 -0.00155 0.00000 -0.00155 2.03016 R12 2.02781 0.00024 -0.00014 0.00000 -0.00014 2.02767 R13 4.15739 -0.00566 0.00000 0.00000 0.00000 4.15740 R14 4.91344 -0.00297 -0.00273 0.00000 -0.00274 4.91070 R15 4.74254 -0.00073 0.00500 0.00000 0.00500 4.74754 R16 4.90894 -0.00216 -0.00248 0.00000 -0.00248 4.90646 R17 4.74241 -0.00069 0.00480 0.00000 0.00480 4.74721 R18 2.03270 0.00034 0.00067 0.00000 0.00067 2.03336 R19 2.60984 0.00029 0.00086 0.00000 0.00086 2.61069 R20 2.60977 0.00049 0.00084 0.00000 0.00084 2.61061 R21 2.03169 0.00052 -0.00154 0.00000 -0.00154 2.03016 R22 2.02783 0.00021 -0.00016 0.00000 -0.00016 2.02767 R23 2.03161 0.00098 -0.00156 0.00000 -0.00156 2.03005 R24 2.02781 0.00026 -0.00015 0.00000 -0.00015 2.02766 A1 2.05982 -0.00029 0.00134 0.00000 0.00134 2.06116 A2 2.05975 -0.00021 0.00136 0.00000 0.00136 2.06111 A3 2.13067 0.00082 -0.00157 0.00000 -0.00156 2.12911 A4 2.09513 -0.00133 0.00054 0.00000 0.00054 2.09567 A5 2.08930 0.00008 0.00111 0.00000 0.00111 2.09042 A6 2.00757 0.00011 -0.00050 0.00000 -0.00050 2.00708 A7 2.09446 -0.00097 0.00068 0.00000 0.00068 2.09514 A8 2.08899 0.00007 0.00117 0.00000 0.00117 2.09017 A9 2.00753 0.00001 -0.00057 0.00000 -0.00057 2.00696 A10 2.05975 -0.00021 0.00135 0.00000 0.00135 2.06110 A11 2.05981 -0.00030 0.00135 0.00000 0.00136 2.06117 A12 2.13063 0.00084 -0.00154 0.00000 -0.00154 2.12910 A13 2.09444 -0.00098 0.00069 0.00000 0.00069 2.09513 A14 2.08894 0.00008 0.00120 0.00000 0.00120 2.09014 A15 2.00752 0.00001 -0.00057 0.00000 -0.00056 2.00695 A16 2.09513 -0.00133 0.00055 0.00000 0.00055 2.09568 A17 2.08930 0.00009 0.00112 0.00000 0.00112 2.09043 A18 2.00758 0.00011 -0.00050 0.00000 -0.00050 2.00708 D1 0.24988 0.00147 0.00032 0.00000 0.00032 0.25020 D2 2.92378 -0.00125 0.00298 0.00000 0.00298 2.92676 D3 3.11296 0.00276 0.00528 0.00000 0.00528 3.11824 D4 -0.49632 0.00004 0.00794 0.00000 0.00794 -0.48838 D5 -0.25242 -0.00094 0.00002 0.00000 0.00002 -0.25240 D6 -2.92383 0.00119 -0.00292 0.00000 -0.00291 -2.92675 D7 -3.11552 -0.00222 -0.00493 0.00000 -0.00494 -3.12045 D8 0.49626 -0.00009 -0.00787 0.00000 -0.00787 0.48839 D9 0.25241 0.00094 0.00000 0.00000 0.00000 0.25242 D10 2.92364 -0.00118 0.00305 0.00000 0.00305 2.92668 D11 3.11531 0.00223 0.00513 0.00000 0.00513 3.12044 D12 -0.49666 0.00011 0.00818 0.00000 0.00818 -0.48848 D13 -0.25000 -0.00145 -0.00020 0.00000 -0.00020 -0.25020 D14 -2.92392 0.00126 -0.00290 0.00000 -0.00290 -2.92682 D15 -3.11288 -0.00276 -0.00532 0.00000 -0.00533 -3.11820 D16 0.49639 -0.00005 -0.00803 0.00000 -0.00803 0.48836 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.015291 0.001800 NO RMS Displacement 0.004254 0.001200 NO Predicted change in Energy=-1.464663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004381 -0.032395 0.009722 2 1 0 -0.003218 -0.024535 1.085704 3 6 0 1.212515 -0.089044 -0.641802 4 1 0 2.101546 -0.353338 -0.099766 5 1 0 1.244360 -0.296875 -1.693992 6 6 0 -1.167454 0.329216 -0.642237 7 1 0 -2.093664 0.381781 -0.100462 8 1 0 -1.267637 0.144519 -1.694458 9 6 0 0.421886 2.425014 -1.555318 10 1 0 0.420682 2.417188 -2.631299 11 6 0 1.584998 2.063352 -0.903424 12 6 0 -0.794961 2.481626 -0.903737 13 1 0 2.511177 2.010806 -1.445253 14 1 0 1.685241 2.248073 0.148792 15 1 0 -1.684030 2.745924 -1.445709 16 1 0 -0.826762 2.689369 0.148469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076011 0.000000 3 C 1.381495 2.113397 0.000000 4 H 2.133054 2.437925 1.074258 0.000000 5 H 2.128836 3.058975 1.072991 1.810943 0.000000 6 C 1.381504 2.113378 2.416443 3.383270 2.704630 7 H 2.132789 2.437632 3.383127 4.259130 3.760627 8 H 2.128696 3.058862 2.704403 3.760625 2.550482 9 C 2.944472 3.627120 2.789282 3.557967 2.846818 10 H 3.627138 4.467417 3.296407 4.112150 2.987161 11 C 2.784262 3.292162 2.200000 2.598669 2.512311 12 C 2.789216 3.296297 3.272143 4.131966 3.536015 13 H 3.552416 4.107377 2.596426 2.750875 2.644256 14 H 2.841601 2.982188 2.512096 2.646210 3.172852 15 H 3.557887 4.112010 4.131983 5.074206 4.230335 16 H 2.846676 2.986957 3.535925 4.230210 4.074538 6 7 8 9 10 6 C 0.000000 7 H 1.074313 0.000000 8 H 1.072996 1.810922 0.000000 9 C 2.784257 3.552380 2.841568 0.000000 10 H 3.292138 4.107305 2.982133 1.076010 0.000000 11 C 3.263654 4.123710 3.527773 1.381519 2.113382 12 C 2.200000 2.596387 2.512117 1.381478 2.113389 13 H 4.123701 5.066237 4.221915 2.132796 2.437626 14 H 3.527833 4.222001 4.067186 2.128700 3.058858 15 H 2.598633 2.750757 2.646236 2.133044 2.437930 16 H 2.512292 2.644234 3.172856 2.128825 3.058972 11 12 13 14 15 11 C 0.000000 12 C 2.416435 0.000000 13 H 1.074313 3.383115 0.000000 14 H 1.072999 2.704398 1.810924 0.000000 15 H 3.383271 1.074258 4.259127 3.760621 0.000000 16 H 2.704618 1.072990 3.760617 2.550470 1.810942 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440202 -0.019519 0.304770 2 1 0 1.803547 -0.025409 1.317560 3 6 0 1.089002 1.194417 -0.253393 4 1 0 1.389915 2.111208 0.218809 5 1 0 0.914393 1.264524 -1.309758 6 6 0 1.051536 -1.221736 -0.253951 7 1 0 1.325897 -2.147441 0.217161 8 1 0 0.874910 -1.285653 -1.310377 9 6 0 -1.440226 0.019485 -0.304759 10 1 0 -1.803596 0.025328 -1.317540 11 6 0 -1.051541 1.221748 0.253885 12 6 0 -1.088978 -1.194398 0.253447 13 1 0 -1.325933 2.147419 -0.217272 14 1 0 -0.874948 1.285719 1.310318 15 1 0 -1.389868 -2.111227 -0.218695 16 1 0 -0.914289 -1.264447 1.309801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5604109 3.6640096 2.3297538 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 227.7045843473 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) = -231.615182187 A.U. after 9 cycles Convg = 0.3031D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098343 0.000007836 -0.000075457 2 1 0.000006192 -0.000007958 -0.000012173 3 6 0.001541039 0.011322561 -0.001480546 4 1 -0.000041735 0.000032549 0.000041970 5 1 -0.000022490 -0.000021315 0.000067362 6 6 0.001855656 0.010861613 -0.001332481 7 1 0.000052551 -0.000047194 0.000002040 8 1 -0.000004616 -0.000019070 0.000071578 9 6 0.000111587 -0.000017077 0.000072656 10 1 -0.000007579 0.000008579 0.000011880 11 6 -0.001859696 -0.010862060 0.001338351 12 6 -0.001549988 -0.011314481 0.001479445 13 1 -0.000052323 0.000046173 -0.000001596 14 1 0.000005597 0.000018460 -0.000073960 15 1 0.000041828 -0.000030735 -0.000042165 16 1 0.000022320 0.000022118 -0.000066902 ------------------------------------------------------------------- Cartesian Forces: Max 0.011322561 RMS 0.003265599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005403167 RMS 0.001460013 Search for a local minimum. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 5 6 4 7 Eigenvalues --- 0.02156 0.02166 0.02174 0.02188 0.02254 Eigenvalues --- 0.02258 0.02331 0.02348 0.02531 0.02534 Eigenvalues --- 0.02572 0.02729 0.06540 0.12666 0.14608 Eigenvalues --- 0.14673 0.15271 0.15334 0.15707 0.15741 Eigenvalues --- 0.16000 0.16000 0.16994 0.18398 0.20898 Eigenvalues --- 0.23682 0.34748 0.35257 0.36272 0.36496 Eigenvalues --- 0.36814 0.37077 0.39280 0.39301 0.39388 Eigenvalues --- 0.45220 0.45303 0.47311 0.49954 0.54519 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.41033586D-06. Quartic linear search produced a step of 0.00198. Iteration 1 RMS(Cart)= 0.00196292 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00001 0.00000 -0.00004 -0.00004 2.03332 R2 2.61065 -0.00015 0.00000 -0.00040 -0.00040 2.61025 R3 2.61066 -0.00033 0.00000 -0.00043 -0.00043 2.61024 R4 2.03005 0.00139 0.00000 -0.00004 -0.00003 2.03002 R5 2.02766 0.00045 0.00000 -0.00021 -0.00021 2.02745 R6 4.15740 -0.00540 0.00000 0.00000 0.00000 4.15740 R7 4.90653 -0.00182 0.00000 0.00182 0.00183 4.90836 R8 4.74717 -0.00099 -0.00001 0.00126 0.00126 4.74843 R9 4.91077 -0.00258 0.00000 -0.00232 -0.00231 4.90846 R10 4.74758 -0.00105 -0.00001 0.00083 0.00083 4.74841 R11 2.03016 0.00095 0.00000 -0.00013 -0.00013 2.03003 R12 2.02767 0.00042 0.00000 -0.00022 -0.00022 2.02745 R13 4.15740 -0.00540 0.00000 0.00000 0.00000 4.15740 R14 4.91070 -0.00257 0.00000 -0.00221 -0.00221 4.90849 R15 4.74754 -0.00105 -0.00001 0.00079 0.00078 4.74832 R16 4.90646 -0.00182 0.00000 0.00195 0.00195 4.90841 R17 4.74721 -0.00100 -0.00001 0.00102 0.00102 4.74823 R18 2.03336 -0.00001 0.00000 -0.00004 -0.00004 2.03332 R19 2.61069 -0.00034 0.00000 -0.00043 -0.00043 2.61026 R20 2.61061 -0.00014 0.00000 -0.00038 -0.00038 2.61024 R21 2.03016 0.00095 0.00000 -0.00013 -0.00013 2.03003 R22 2.02767 0.00041 0.00000 -0.00023 -0.00023 2.02745 R23 2.03005 0.00139 0.00000 -0.00004 -0.00003 2.03002 R24 2.02766 0.00045 0.00000 -0.00021 -0.00021 2.02745 A1 2.06116 -0.00031 0.00000 0.00013 0.00013 2.06128 A2 2.06111 -0.00023 0.00000 0.00018 0.00018 2.06129 A3 2.12911 0.00075 0.00000 -0.00039 -0.00038 2.12872 A4 2.09567 -0.00114 0.00000 -0.00064 -0.00064 2.09503 A5 2.09042 -0.00025 0.00000 -0.00009 -0.00009 2.09033 A6 2.00708 0.00025 0.00000 0.00003 0.00003 2.00711 A7 2.09514 -0.00082 0.00000 -0.00007 -0.00007 2.09507 A8 2.09017 -0.00026 0.00000 0.00017 0.00017 2.09034 A9 2.00696 0.00017 0.00000 0.00012 0.00013 2.00708 A10 2.06110 -0.00023 0.00000 0.00019 0.00019 2.06129 A11 2.06117 -0.00031 0.00000 0.00012 0.00012 2.06129 A12 2.12910 0.00075 0.00000 -0.00037 -0.00037 2.12873 A13 2.09513 -0.00082 0.00000 -0.00006 -0.00006 2.09507 A14 2.09014 -0.00026 0.00000 0.00021 0.00020 2.09035 A15 2.00695 0.00017 0.00000 0.00013 0.00013 2.00709 A16 2.09568 -0.00114 0.00000 -0.00064 -0.00064 2.09504 A17 2.09043 -0.00024 0.00000 -0.00009 -0.00010 2.09033 A18 2.00708 0.00025 0.00000 0.00002 0.00002 2.00710 D1 0.25020 0.00143 0.00000 0.00130 0.00130 0.25149 D2 2.92676 -0.00126 0.00000 -0.00039 -0.00040 2.92636 D3 3.11824 0.00223 -0.00001 0.00101 0.00101 3.11925 D4 -0.48838 -0.00046 -0.00001 -0.00068 -0.00069 -0.48907 D5 -0.25240 -0.00095 0.00000 0.00100 0.00100 -0.25140 D6 -2.92675 0.00120 0.00000 0.00041 0.00041 -2.92634 D7 -3.12045 -0.00174 0.00001 0.00129 0.00130 -3.11915 D8 0.48839 0.00042 0.00001 0.00070 0.00071 0.48910 D9 0.25242 0.00095 0.00000 -0.00099 -0.00099 0.25143 D10 2.92668 -0.00120 0.00000 -0.00029 -0.00029 2.92639 D11 3.12044 0.00174 -0.00001 -0.00120 -0.00120 3.11923 D12 -0.48848 -0.00041 -0.00001 -0.00049 -0.00050 -0.48899 D13 -0.25020 -0.00143 0.00000 -0.00125 -0.00125 -0.25144 D14 -2.92682 0.00126 0.00000 0.00049 0.00049 -2.92632 D15 -3.11820 -0.00223 0.00001 -0.00105 -0.00105 -3.11925 D16 0.48836 0.00046 0.00001 0.00068 0.00069 0.48905 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000174 0.000300 YES Maximum Displacement 0.003448 0.001800 NO RMS Displacement 0.001963 0.001200 NO Predicted change in Energy=-3.238305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005584 -0.032340 0.009635 2 1 0 -0.004132 -0.024457 1.085592 3 6 0 1.210938 -0.087302 -0.642282 4 1 0 2.099981 -0.351580 -0.100291 5 1 0 1.242566 -0.295452 -1.694301 6 6 0 -1.168902 0.327977 -0.642124 7 1 0 -2.094850 0.380508 -0.100033 8 1 0 -1.269311 0.142846 -1.694131 9 6 0 0.423158 2.424872 -1.555235 10 1 0 0.421819 2.416924 -2.631192 11 6 0 1.586436 2.064639 -0.903335 12 6 0 -0.793421 2.479889 -0.903441 13 1 0 2.512445 2.012137 -1.445330 14 1 0 1.686726 2.249784 0.148678 15 1 0 -1.682418 2.744099 -1.445537 16 1 0 -0.825153 2.688136 0.148555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.381283 2.113267 0.000000 4 H 2.132463 2.437339 1.074241 0.000000 5 H 2.128498 3.058676 1.072879 1.810850 0.000000 6 C 1.381277 2.113268 2.415801 3.382451 2.703871 7 H 2.132488 2.437377 3.382472 4.258234 3.759915 8 H 2.128501 3.058681 2.703884 3.759908 2.549830 9 C 2.944576 3.627087 2.786593 3.554895 2.844456 10 H 3.627056 4.467243 3.293876 4.109295 2.984690 11 C 2.786640 3.293943 2.200000 2.597445 2.512748 12 C 2.786699 3.294083 3.267435 4.127232 3.531744 13 H 3.554895 4.109311 2.597393 2.750712 2.645665 14 H 2.844527 2.984791 2.512760 2.645725 3.173653 15 H 3.554984 4.109521 4.127174 5.069463 4.225670 16 H 2.844641 2.985008 3.531875 4.225897 4.071041 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.072881 1.810841 0.000000 9 C 2.786645 3.554912 2.844536 0.000000 10 H 3.294007 4.109425 2.984867 1.075987 0.000000 11 C 3.267432 4.127161 3.531847 1.381289 2.113275 12 C 2.199999 2.597419 2.512654 1.381277 2.113267 13 H 4.127208 5.069438 4.225852 2.132498 2.437384 14 H 3.531758 4.225679 4.071030 2.128516 3.058694 15 H 2.597463 2.750825 2.645557 2.132461 2.437342 16 H 2.512705 2.645576 3.173526 2.128494 3.058674 11 12 13 14 15 11 C 0.000000 12 C 2.415813 0.000000 13 H 1.074247 3.382481 0.000000 14 H 1.072878 2.703892 1.810842 0.000000 15 H 3.382464 1.074240 4.258244 3.759920 0.000000 16 H 2.703883 1.072879 3.759920 2.549840 1.810846 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440391 0.000023 -0.304886 2 1 0 1.803529 -0.000030 -1.317743 3 6 0 1.070367 -1.207858 0.253728 4 1 0 1.358055 -2.129081 -0.218055 5 1 0 0.895349 -1.274812 1.310116 6 6 0 1.070320 1.207943 0.253596 7 1 0 1.357877 2.129154 -0.218298 8 1 0 0.895320 1.275019 1.309982 9 6 0 -1.440353 -0.000064 0.304906 10 1 0 -1.803449 -0.000134 1.317778 11 6 0 -1.070305 -1.207931 -0.253736 12 6 0 -1.070414 1.207882 -0.253608 13 1 0 -1.357866 -2.129196 0.218055 14 1 0 -0.895297 -1.274886 -1.310125 15 1 0 -1.358081 2.129048 0.218293 16 1 0 -0.895476 1.274954 -1.310001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621464 3.6638718 2.3302219 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 227.7260240490 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) = -231.615185340 A.U. after 13 cycles Convg = 0.5711D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002112 0.000028598 0.000010401 2 1 -0.000000888 -0.000003603 0.000000933 3 6 0.001951607 0.011036021 -0.001315057 4 1 0.000008927 -0.000005081 0.000005784 5 1 0.000003581 0.000008858 -0.000024979 6 6 0.001894549 0.011045739 -0.001327729 7 1 -0.000005343 -0.000005457 0.000007597 8 1 0.000001083 0.000005763 -0.000022951 9 6 0.000004908 -0.000018174 -0.000005147 10 1 0.000001111 0.000002952 -0.000000666 11 6 -0.001904024 -0.011055720 0.001311073 12 6 -0.001947085 -0.011034653 0.001324359 13 1 0.000003963 0.000006073 -0.000007231 14 1 -0.000002478 -0.000007370 0.000025586 15 1 -0.000009525 0.000003605 -0.000006936 16 1 -0.000002498 -0.000007551 0.000024963 ------------------------------------------------------------------- Cartesian Forces: Max 0.011055720 RMS 0.003258255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005412101 RMS 0.001452800 Search for a local minimum. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 5 6 4 7 8 Trust test= 9.74D-01 RLast= 6.03D-03 DXMaxT set to 1.50D-01 Eigenvalues --- 0.02166 0.02174 0.02188 0.02190 0.02254 Eigenvalues --- 0.02260 0.02339 0.02350 0.02532 0.02534 Eigenvalues --- 0.02573 0.02746 0.06502 0.12658 0.14606 Eigenvalues --- 0.14675 0.15271 0.15338 0.15707 0.15740 Eigenvalues --- 0.16000 0.16000 0.17000 0.18398 0.20755 Eigenvalues --- 0.24672 0.35251 0.35257 0.36271 0.36496 Eigenvalues --- 0.36813 0.37323 0.39283 0.39301 0.39411 Eigenvalues --- 0.45212 0.45314 0.47310 0.49777 0.57499 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.16093567D-08. Quartic linear search produced a step of -0.02105. Iteration 1 RMS(Cart)= 0.00030034 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00000 0.00001 2.03333 R2 2.61025 0.00003 0.00001 0.00004 0.00005 2.61029 R3 2.61024 0.00003 0.00001 0.00004 0.00004 2.61028 R4 2.03002 0.00121 0.00000 0.00002 0.00002 2.03004 R5 2.02745 0.00054 0.00000 0.00007 0.00007 2.02752 R6 4.15740 -0.00541 0.00000 0.00000 0.00000 4.15740 R7 4.90836 -0.00218 -0.00004 0.00046 0.00042 4.90878 R8 4.74843 -0.00106 -0.00003 -0.00053 -0.00055 4.74788 R9 4.90846 -0.00218 0.00005 0.00020 0.00025 4.90871 R10 4.74841 -0.00105 -0.00002 -0.00044 -0.00045 4.74795 R11 2.03003 0.00121 0.00000 0.00001 0.00001 2.03004 R12 2.02745 0.00053 0.00000 0.00005 0.00006 2.02751 R13 4.15740 -0.00541 0.00000 0.00000 0.00000 4.15740 R14 4.90849 -0.00219 0.00005 0.00005 0.00010 4.90859 R15 4.74832 -0.00105 -0.00002 -0.00026 -0.00027 4.74805 R16 4.90841 -0.00218 -0.00004 0.00028 0.00023 4.90864 R17 4.74823 -0.00104 -0.00002 -0.00004 -0.00006 4.74816 R18 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.61026 0.00002 0.00001 0.00001 0.00002 2.61028 R20 2.61024 0.00003 0.00001 0.00003 0.00004 2.61028 R21 2.03003 0.00120 0.00000 0.00000 0.00001 2.03004 R22 2.02745 0.00054 0.00000 0.00007 0.00008 2.02752 R23 2.03002 0.00121 0.00000 0.00002 0.00002 2.03004 R24 2.02745 0.00053 0.00000 0.00006 0.00007 2.02751 A1 2.06128 -0.00033 0.00000 -0.00001 -0.00001 2.06127 A2 2.06129 -0.00033 0.00000 -0.00002 -0.00003 2.06127 A3 2.12872 0.00087 0.00001 0.00011 0.00012 2.12884 A4 2.09503 -0.00091 0.00001 -0.00002 0.00000 2.09503 A5 2.09033 -0.00027 0.00000 0.00003 0.00003 2.09035 A6 2.00711 0.00018 0.00000 0.00002 0.00002 2.00713 A7 2.09507 -0.00092 0.00000 -0.00004 -0.00004 2.09503 A8 2.09034 -0.00026 0.00000 0.00005 0.00004 2.09038 A9 2.00708 0.00018 0.00000 0.00005 0.00005 2.00713 A10 2.06129 -0.00033 0.00000 -0.00002 -0.00003 2.06126 A11 2.06129 -0.00033 0.00000 -0.00002 -0.00002 2.06127 A12 2.12873 0.00087 0.00001 0.00008 0.00009 2.12882 A13 2.09507 -0.00092 0.00000 -0.00005 -0.00005 2.09502 A14 2.09035 -0.00027 0.00000 0.00000 -0.00001 2.09034 A15 2.00709 0.00018 0.00000 0.00004 0.00004 2.00712 A16 2.09504 -0.00092 0.00001 -0.00002 -0.00001 2.09503 A17 2.09033 -0.00027 0.00000 0.00003 0.00004 2.09036 A18 2.00710 0.00018 0.00000 0.00003 0.00003 2.00713 D1 0.25149 0.00117 -0.00003 -0.00017 -0.00020 0.25130 D2 2.92636 -0.00121 0.00001 -0.00008 -0.00008 2.92628 D3 3.11925 0.00198 -0.00002 0.00015 0.00013 3.11937 D4 -0.48907 -0.00040 0.00001 0.00023 0.00025 -0.48883 D5 -0.25140 -0.00117 -0.00002 0.00008 0.00006 -0.25135 D6 -2.92634 0.00121 -0.00001 -0.00005 -0.00006 -2.92640 D7 -3.11915 -0.00198 -0.00003 -0.00024 -0.00027 -3.11942 D8 0.48910 0.00040 -0.00001 -0.00037 -0.00039 0.48871 D9 0.25143 0.00117 0.00002 -0.00012 -0.00010 0.25133 D10 2.92639 -0.00121 0.00001 -0.00014 -0.00013 2.92626 D11 3.11923 0.00198 0.00003 0.00005 0.00007 3.11931 D12 -0.48899 -0.00041 0.00001 0.00003 0.00004 -0.48894 D13 -0.25144 -0.00117 0.00003 0.00005 0.00007 -0.25137 D14 -2.92632 0.00121 -0.00001 -0.00006 -0.00008 -2.92640 D15 -3.11925 -0.00198 0.00002 -0.00012 -0.00010 -3.11935 D16 0.48905 0.00040 -0.00001 -0.00023 -0.00025 0.48881 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000894 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-4.530633D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3813 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3813 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0012 ! ! R5 R(3,5) 1.0729 -DE/DX = 0.0005 ! ! R6 R(3,11) 2.2 -DE/DX = -0.0054 ! ! R7 R(3,13) 2.5974 -DE/DX = -0.0022 ! ! R8 R(3,14) 2.5128 -DE/DX = -0.0011 ! ! R9 R(4,11) 2.5974 -DE/DX = -0.0022 ! ! R10 R(5,11) 2.5127 -DE/DX = -0.0011 ! ! R11 R(6,7) 1.0742 -DE/DX = 0.0012 ! ! R12 R(6,8) 1.0729 -DE/DX = 0.0005 ! ! R13 R(6,12) 2.2 -DE/DX = -0.0054 ! ! R14 R(6,15) 2.5975 -DE/DX = -0.0022 ! ! R15 R(6,16) 2.5127 -DE/DX = -0.001 ! ! R16 R(7,12) 2.5974 -DE/DX = -0.0022 ! ! R17 R(8,12) 2.5127 -DE/DX = -0.001 ! ! R18 R(9,10) 1.076 -DE/DX = 0.0 ! ! R19 R(9,11) 1.3813 -DE/DX = 0.0 ! ! R20 R(9,12) 1.3813 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0742 -DE/DX = 0.0012 ! ! R22 R(11,14) 1.0729 -DE/DX = 0.0005 ! ! R23 R(12,15) 1.0742 -DE/DX = 0.0012 ! ! R24 R(12,16) 1.0729 -DE/DX = 0.0005 ! ! A1 A(2,1,3) 118.1028 -DE/DX = -0.0003 ! ! A2 A(2,1,6) 118.1034 -DE/DX = -0.0003 ! ! A3 A(3,1,6) 121.9668 -DE/DX = 0.0009 ! ! A4 A(1,3,4) 120.0364 -DE/DX = -0.0009 ! ! A5 A(1,3,5) 119.7668 -DE/DX = -0.0003 ! ! A6 A(4,3,5) 114.9987 -DE/DX = 0.0002 ! ! A7 A(1,6,7) 120.0389 -DE/DX = -0.0009 ! ! A8 A(1,6,8) 119.7674 -DE/DX = -0.0003 ! ! A9 A(7,6,8) 114.9973 -DE/DX = 0.0002 ! ! A10 A(10,9,11) 118.1031 -DE/DX = -0.0003 ! ! A11 A(10,9,12) 118.1033 -DE/DX = -0.0003 ! ! A12 A(11,9,12) 121.9674 -DE/DX = 0.0009 ! ! A13 A(9,11,13) 120.0387 -DE/DX = -0.0009 ! ! A14 A(9,11,14) 119.7681 -DE/DX = -0.0003 ! ! A15 A(13,11,14) 114.9975 -DE/DX = 0.0002 ! ! A16 A(9,12,15) 120.0368 -DE/DX = -0.0009 ! ! A17 A(9,12,16) 119.767 -DE/DX = -0.0003 ! ! A18 A(15,12,16) 114.9985 -DE/DX = 0.0002 ! ! D1 D(2,1,3,4) 14.4096 -DE/DX = 0.0012 ! ! D2 D(2,1,3,5) 167.6681 -DE/DX = -0.0012 ! ! D3 D(6,1,3,4) 178.7196 -DE/DX = 0.002 ! ! D4 D(6,1,3,5) -28.0218 -DE/DX = -0.0004 ! ! D5 D(2,1,6,7) -14.4043 -DE/DX = -0.0012 ! ! D6 D(2,1,6,8) -167.6667 -DE/DX = 0.0012 ! ! D7 D(3,1,6,7) -178.7143 -DE/DX = -0.002 ! ! D8 D(3,1,6,8) 28.0233 -DE/DX = 0.0004 ! ! D9 D(10,9,11,13) 14.4056 -DE/DX = 0.0012 ! ! D10 D(10,9,11,14) 167.6698 -DE/DX = -0.0012 ! ! D11 D(12,9,11,13) 178.719 -DE/DX = 0.002 ! ! D12 D(12,9,11,14) -28.0169 -DE/DX = -0.0004 ! ! D13 D(10,9,12,15) -14.4066 -DE/DX = -0.0012 ! ! D14 D(10,9,12,16) -167.666 -DE/DX = 0.0012 ! ! D15 D(11,9,12,15) -178.7199 -DE/DX = -0.002 ! ! D16 D(11,9,12,16) 28.0207 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005584 -0.032340 0.009635 2 1 0 -0.004132 -0.024457 1.085592 3 6 0 1.210938 -0.087302 -0.642282 4 1 0 2.099981 -0.351580 -0.100291 5 1 0 1.242566 -0.295452 -1.694301 6 6 0 -1.168902 0.327977 -0.642124 7 1 0 -2.094850 0.380508 -0.100033 8 1 0 -1.269311 0.142846 -1.694131 9 6 0 0.423158 2.424872 -1.555235 10 1 0 0.421819 2.416924 -2.631192 11 6 0 1.586436 2.064639 -0.903335 12 6 0 -0.793421 2.479889 -0.903441 13 1 0 2.512445 2.012137 -1.445330 14 1 0 1.686726 2.249784 0.148678 15 1 0 -1.682418 2.744099 -1.445537 16 1 0 -0.825153 2.688136 0.148555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.381283 2.113267 0.000000 4 H 2.132463 2.437339 1.074241 0.000000 5 H 2.128498 3.058676 1.072879 1.810850 0.000000 6 C 1.381277 2.113268 2.415801 3.382451 2.703871 7 H 2.132488 2.437377 3.382472 4.258234 3.759915 8 H 2.128501 3.058681 2.703884 3.759908 2.549830 9 C 2.944576 3.627087 2.786593 3.554895 2.844456 10 H 3.627056 4.467243 3.293876 4.109295 2.984690 11 C 2.786640 3.293943 2.200000 2.597445 2.512748 12 C 2.786699 3.294083 3.267435 4.127232 3.531744 13 H 3.554895 4.109311 2.597393 2.750712 2.645665 14 H 2.844527 2.984791 2.512760 2.645725 3.173653 15 H 3.554984 4.109521 4.127174 5.069463 4.225670 16 H 2.844641 2.985008 3.531875 4.225897 4.071041 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.072881 1.810841 0.000000 9 C 2.786645 3.554912 2.844536 0.000000 10 H 3.294007 4.109425 2.984867 1.075987 0.000000 11 C 3.267432 4.127161 3.531847 1.381289 2.113275 12 C 2.199999 2.597419 2.512654 1.381277 2.113267 13 H 4.127208 5.069438 4.225852 2.132498 2.437384 14 H 3.531758 4.225679 4.071030 2.128516 3.058694 15 H 2.597463 2.750825 2.645557 2.132461 2.437342 16 H 2.512705 2.645576 3.173526 2.128494 3.058674 11 12 13 14 15 11 C 0.000000 12 C 2.415813 0.000000 13 H 1.074247 3.382481 0.000000 14 H 1.072878 2.703892 1.810842 0.000000 15 H 3.382464 1.074240 4.258244 3.759920 0.000000 16 H 2.703883 1.072879 3.759920 2.549840 1.810846 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440391 0.000023 -0.304886 2 1 0 1.803529 -0.000030 -1.317743 3 6 0 1.070367 -1.207858 0.253728 4 1 0 1.358055 -2.129081 -0.218055 5 1 0 0.895349 -1.274812 1.310116 6 6 0 1.070320 1.207943 0.253596 7 1 0 1.357877 2.129154 -0.218298 8 1 0 0.895320 1.275019 1.309982 9 6 0 -1.440353 -0.000064 0.304906 10 1 0 -1.803449 -0.000134 1.317778 11 6 0 -1.070305 -1.207931 -0.253736 12 6 0 -1.070414 1.207882 -0.253608 13 1 0 -1.357866 -2.129196 0.218055 14 1 0 -0.895297 -1.274886 -1.310125 15 1 0 -1.358081 2.129048 0.218293 16 1 0 -0.895476 1.274954 -1.310001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621464 3.6638718 2.3302219 ********************************************************************** 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 -11.16986 -11.16961 -11.16936 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08959 -1.03948 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74722 -0.65314 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52961 -0.51244 -0.50423 -0.49624 Alpha occ. eigenvalues -- -0.47971 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15807 0.16895 0.28180 0.28802 0.31317 Alpha virt. eigenvalues -- 0.31969 0.32721 0.32984 0.37700 0.38176 Alpha virt. eigenvalues -- 0.38745 0.38750 0.41749 0.53954 0.53997 Alpha virt. eigenvalues -- 0.58239 0.58630 0.87535 0.88085 0.88573 Alpha virt. eigenvalues -- 0.93206 0.98206 0.99650 1.06222 1.07159 Alpha virt. eigenvalues -- 1.07225 1.08352 1.11644 1.13236 1.18320 Alpha virt. eigenvalues -- 1.24302 1.30018 1.30329 1.31634 1.33881 Alpha virt. eigenvalues -- 1.34741 1.38112 1.40395 1.41095 1.43300 Alpha virt. eigenvalues -- 1.46204 1.51051 1.60781 1.64799 1.65632 Alpha virt. eigenvalues -- 1.75792 1.86357 1.97262 2.23380 2.26202 Alpha virt. eigenvalues -- 2.66247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272777 0.405893 0.441297 -0.046108 -0.051671 0.441307 2 H 0.405893 0.464207 -0.040897 -0.002140 0.002195 -0.040896 3 C 0.441297 -0.040897 5.304150 0.389710 0.397109 -0.106062 4 H -0.046108 -0.002140 0.389710 0.470950 -0.023622 0.003066 5 H -0.051671 0.002195 0.397109 -0.023622 0.469711 0.000587 6 C 0.441307 -0.040896 -0.106062 0.003066 0.000587 5.304150 7 H -0.046105 -0.002139 0.003066 -0.000058 -0.000016 0.389710 8 H -0.051671 0.002195 0.000586 -0.000016 0.001813 0.397111 9 C -0.038459 0.000026 -0.036298 0.000512 -0.003744 -0.036294 10 H 0.000026 0.000003 0.000131 -0.000007 0.000266 0.000132 11 C -0.036294 0.000131 0.096414 -0.006582 -0.011851 -0.016864 12 C -0.036289 0.000132 -0.016863 0.000124 0.000322 0.096398 13 H 0.000512 -0.000007 -0.006582 -0.000047 -0.000245 0.000124 14 H -0.003742 0.000266 -0.011849 -0.000245 0.000523 0.000322 15 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006581 16 H -0.003742 0.000265 0.000322 -0.000005 0.000002 -0.011850 7 8 9 10 11 12 1 C -0.046105 -0.051671 -0.038459 0.000026 -0.036294 -0.036289 2 H -0.002139 0.002195 0.000026 0.000003 0.000131 0.000132 3 C 0.003066 0.000586 -0.036298 0.000131 0.096414 -0.016863 4 H -0.000058 -0.000016 0.000512 -0.000007 -0.006582 0.000124 5 H -0.000016 0.001813 -0.003744 0.000266 -0.011851 0.000322 6 C 0.389710 0.397111 -0.036294 0.000132 -0.016864 0.096398 7 H 0.470951 -0.023624 0.000512 -0.000007 0.000124 -0.006581 8 H -0.023624 0.469712 -0.003744 0.000266 0.000322 -0.011853 9 C 0.000512 -0.003744 5.272781 0.405892 0.441301 0.441303 10 H -0.000007 0.000266 0.405892 0.464203 -0.040896 -0.040896 11 C 0.000124 0.000322 0.441301 -0.040896 5.304145 -0.106058 12 C -0.006581 -0.011853 0.441303 -0.040896 -0.106058 5.304153 13 H 0.000000 -0.000005 -0.046104 -0.002139 0.389708 0.003066 14 H -0.000005 0.000002 -0.051668 0.002195 0.397109 0.000587 15 H -0.000047 -0.000246 -0.046109 -0.002140 0.003066 0.389711 16 H -0.000246 0.000523 -0.051671 0.002195 0.000586 0.397111 13 14 15 16 1 C 0.000512 -0.003742 0.000512 -0.003742 2 H -0.000007 0.000266 -0.000007 0.000265 3 C -0.006582 -0.011849 0.000124 0.000322 4 H -0.000047 -0.000245 0.000000 -0.000005 5 H -0.000245 0.000523 -0.000005 0.000002 6 C 0.000124 0.000322 -0.006581 -0.011850 7 H 0.000000 -0.000005 -0.000047 -0.000246 8 H -0.000005 0.000002 -0.000246 0.000523 9 C -0.046104 -0.051668 -0.046109 -0.051671 10 H -0.002139 0.002195 -0.002140 0.002195 11 C 0.389708 0.397109 0.003066 0.000586 12 C 0.003066 0.000587 0.389711 0.397111 13 H 0.470948 -0.023623 -0.000058 -0.000016 14 H -0.023623 0.469706 -0.000016 0.001813 15 H -0.000058 -0.000016 0.470952 -0.023622 16 H -0.000016 0.001813 -0.023622 0.469707 Mulliken atomic charges: 1 1 C -0.248243 2 H 0.210773 3 C -0.414358 4 H 0.214468 5 H 0.218626 6 C -0.414361 7 H 0.214466 8 H 0.218626 9 C -0.248236 10 H 0.210775 11 C -0.414361 12 C -0.414367 13 H 0.214471 14 H 0.218627 15 H 0.214465 16 H 0.218627 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037470 2 H 0.000000 3 C 0.018736 4 H 0.000000 5 H 0.000000 6 C 0.018732 7 H 0.000000 8 H 0.000000 9 C -0.037461 10 H 0.000000 11 C 0.018736 12 C 0.018726 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): = 594.6274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9768 YY= -35.6217 ZZ= -36.6080 XY= -0.0005 XZ= -1.9048 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2413 YY= 3.1138 ZZ= 2.1275 XY= -0.0005 XZ= -1.9048 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0005 ZZZ= 0.0000 XYY= -0.0002 XXY= -0.0005 XXZ= -0.0004 XZZ= -0.0003 YZZ= 0.0002 YYZ= -0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9037 YYYY= -307.7257 ZZZZ= -87.0900 XXXY= -0.0039 XXXZ= -13.5635 YYYX= -0.0011 YYYZ= -0.0005 ZZZX= -2.5943 ZZZY= -0.0001 XXYY= -116.4102 XXZZ= -78.7474 YYZZ= -68.7562 XXYZ= -0.0001 YYXZ= -4.1279 ZZXY= -0.0003 N-N= 2.277260240490D+02 E-N=-9.937253340853D+02 KE= 2.311165229600D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 C,6,B8,1,A7,3,D6,0 H,9,B9,6,A8,1,D7,0 C,9,B10,6,A9,1,D8,0 C,9,B11,6,A10,1,D9,0 H,11,B12,9,A11,6,D10,0 H,11,B13,9,A12,6,D11,0 H,12,B14,9,A13,6,D12,0 H,12,B15,9,A14,6,D13,0 Variables: B1=1.07598722 B2=1.38128281 B3=1.07424112 B4=1.07287913 B5=1.38127725 B6=1.07424497 B7=1.07288139 B8=2.78664533 B9=1.07598734 B10=1.38128894 B11=1.38127687 B12=1.07424677 B13=1.07287828 B14=1.07423973 B15=1.0728792 A1=118.10281429 A2=120.03640283 A3=119.76683405 A4=121.9667662 A5=120.03892816 A6=119.7674129 A7=82.51527069 A8=108.74734286 A9=97.48445346 A10=51.10861614 A11=120.03873628 A12=119.76809655 A13=120.0368317 A14=119.76700692 D1=14.40959622 D2=167.66814081 D3=-28.02182224 D4=-178.71429346 D5=28.02334922 D6=-48.35727116 D7=123.10754531 D8=-0.00709124 D9=-125.46357405 D10=130.35907184 D11=-76.3767573 D12=-106.5468532 D13=100.19374615 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Feb-2009|0||# opt=modredun dant hf/3-21g geom=connectivity||Chair TS Frozen||0,1|C,-0.0055837184, -0.0323403513,0.0096350857|H,-0.0041319534,-0.024456782,1.0855924495|C ,1.2109380893,-0.0873022048,-0.6422821535|H,2.0999807628,-0.3515801037 ,-0.1002911009|H,1.2425663422,-0.2954515876,-1.6943007429|C,-1.1689016 501,0.3279772027,-0.6421236871|H,-2.0948500852,0.3805083196,-0.1000330 679|H,-1.2693113139,0.1428464595,-1.6941308061|C,0.4231579032,2.424871 5533,-1.5552352204|H,0.4218187051,2.4169236286,-2.6311923695|C,1.58643 64837,2.0646389449,-0.9033345102|C,-0.7934206882,2.4798891146,-0.90344 12333|H,2.512444554,2.0121370983,-1.445329656|H,1.6867256349,2.2497841 958,0.1486783798|H,-1.6824183,2.7440990202,-1.4455365862|H,-0.82515268 84,2.6881356559,0.1485550721||Version=IA32W-G03RevE.01|State=1-A|HF=-2 31.6151853|RMSD=5.711e-009|RMSF=3.258e-003|Thermal=0.|Dipole=0.0000529 ,0.0000227,-0.0000153|PG=C01 [X(C6H10)]||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 15:49:08 2009.