Entering Link 1 = C:\G03W\l1.exe PID= 3012. 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 16-Feb-2010 ****************************************** %chk=C:\g03W\Scratch\cope_geometry_chair_freeze.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,11=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; 1/5=1,11=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; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 2 B5 1 A4 4 D3 0 C 2 B6 1 A5 4 D4 0 H 7 B7 2 A6 1 D5 0 H 1 B8 7 A7 2 D6 0 C 1 B9 7 A8 2 D7 0 H 10 B10 1 A9 7 D8 0 C 10 B11 1 A10 7 D9 0 H 12 B12 10 A11 1 D10 0 C 12 B13 10 A12 1 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 2.41603 B2 1.07425 B3 1.07279 B4 1.07424 B5 1.07289 B6 1.38113 B7 1.07598 B8 2.59779 B9 2.2 B10 1.0729 B11 1.38145 B12 1.07597 B13 1.38116 B14 1.07426 B15 1.07291 A1 149.03831 A2 93.58675 A3 149.02535 A4 93.58768 A5 29.01189 A6 118.08829 A7 123.71926 A8 99.64772 A9 93.94142 A10 99.63301 A11 118.09778 A12 121.9744 A13 120.04635 A14 119.77749 D1 158.04571 D2 0.02392 D3 -0.02796 D4 155.88487 D5 164.32927 D6 71.05493 D7 72.1617 D8 66.13198 D9 -54.94969 D10 -92.16437 D11 72.1592 D12 -178.73719 D13 27.93843 The following ModRedundant input section has been read: B 1 10 D B 2 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0728 estimate D2E/DX2 ! ! R2 R(1,5) 1.0742 estimate D2E/DX2 ! ! R3 R(1,7) 1.3815 estimate D2E/DX2 ! ! R4 R(1,9) 2.5978 estimate D2E/DX2 ! ! R5 R(1,10) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,11) 2.5131 estimate D2E/DX2 ! ! R7 R(1,12) 2.7867 estimate D2E/DX2 ! ! R8 R(2,3) 1.0742 estimate D2E/DX2 ! ! R9 R(2,6) 1.0729 estimate D2E/DX2 ! ! R10 R(2,7) 1.3811 estimate D2E/DX2 ! ! R11 R(2,12) 2.7865 estimate D2E/DX2 ! ! R12 R(2,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R13 R(2,15) 2.5973 estimate D2E/DX2 ! ! R14 R(2,16) 2.5119 estimate D2E/DX2 ! ! R15 R(3,14) 2.5974 estimate D2E/DX2 ! ! R16 R(4,10) 2.5124 estimate D2E/DX2 ! ! R17 R(4,12) 2.8446 estimate D2E/DX2 ! ! R18 R(5,10) 2.5977 estimate D2E/DX2 ! ! R19 R(6,12) 2.8441 estimate D2E/DX2 ! ! R20 R(6,14) 2.5126 estimate D2E/DX2 ! ! R21 R(7,8) 1.076 estimate D2E/DX2 ! ! R22 R(7,10) 2.787 estimate D2E/DX2 ! ! R23 R(7,11) 2.8456 estimate D2E/DX2 ! ! R24 R(7,14) 2.7862 estimate D2E/DX2 ! ! R25 R(7,16) 2.843 estimate D2E/DX2 ! ! R26 R(9,10) 1.0742 estimate D2E/DX2 ! ! R27 R(10,11) 1.0729 estimate D2E/DX2 ! ! R28 R(10,12) 1.3814 estimate D2E/DX2 ! ! R29 R(12,13) 1.076 estimate D2E/DX2 ! ! R30 R(12,14) 1.3812 estimate D2E/DX2 ! ! R31 R(14,15) 1.0743 estimate D2E/DX2 ! ! R32 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(4,1,5) 115.0041 estimate D2E/DX2 ! ! A2 A(4,1,7) 119.7624 estimate D2E/DX2 ! ! A3 A(5,1,7) 120.0326 estimate D2E/DX2 ! ! A4 A(3,2,6) 115.0024 estimate D2E/DX2 ! ! A5 A(3,2,7) 120.0382 estimate D2E/DX2 ! ! A6 A(6,2,7) 119.7764 estimate D2E/DX2 ! ! A7 A(1,7,2) 121.9838 estimate D2E/DX2 ! ! A8 A(1,7,8) 118.1054 estimate D2E/DX2 ! ! A9 A(2,7,8) 118.0883 estimate D2E/DX2 ! ! A10 A(9,10,11) 115.0028 estimate D2E/DX2 ! ! A11 A(9,10,12) 120.0288 estimate D2E/DX2 ! ! A12 A(11,10,12) 119.7538 estimate D2E/DX2 ! ! A13 A(10,12,13) 118.0978 estimate D2E/DX2 ! ! A14 A(10,12,14) 121.9744 estimate D2E/DX2 ! ! A15 A(13,12,14) 118.104 estimate D2E/DX2 ! ! A16 A(12,14,15) 120.0463 estimate D2E/DX2 ! ! A17 A(12,14,16) 119.7775 estimate D2E/DX2 ! ! A18 A(15,14,16) 115.0046 estimate D2E/DX2 ! ! D1 D(4,1,7,2) -28.017 estimate D2E/DX2 ! ! D2 D(4,1,7,8) 167.6563 estimate D2E/DX2 ! ! D3 D(5,1,7,2) 178.7299 estimate D2E/DX2 ! ! D4 D(5,1,7,8) 14.4031 estimate D2E/DX2 ! ! D5 D(3,2,7,1) -178.7161 estimate D2E/DX2 ! ! D6 D(3,2,7,8) -14.3868 estimate D2E/DX2 ! ! D7 D(6,2,7,1) 27.988 estimate D2E/DX2 ! ! D8 D(6,2,7,8) -167.6828 estimate D2E/DX2 ! ! D9 D(9,10,12,13) 14.4018 estimate D2E/DX2 ! ! D10 D(9,10,12,14) 178.7254 estimate D2E/DX2 ! ! D11 D(11,10,12,13) 167.6213 estimate D2E/DX2 ! ! D12 D(11,10,12,14) -28.0551 estimate D2E/DX2 ! ! D13 D(10,12,14,15) -178.7372 estimate D2E/DX2 ! ! D14 D(10,12,14,16) 27.9384 estimate D2E/DX2 ! ! D15 D(13,12,14,15) -14.4145 estimate D2E/DX2 ! ! D16 D(13,12,14,16) -167.7389 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.416033 3 1 0 0.552662 0.000000 3.337212 4 1 0 -0.993040 -0.400293 -0.067113 5 1 0 0.552865 -0.000231 -0.921044 6 1 0 -0.993332 -0.399847 2.483171 7 6 0 0.669361 -0.025256 1.208206 8 1 0 1.723267 0.191562 1.208437 9 1 0 -1.234779 2.091754 -0.921087 10 6 0 -0.681458 2.091797 -0.000307 11 1 0 0.311388 2.492795 -0.067900 12 6 0 -1.350302 2.117206 1.208164 13 1 0 -2.404169 1.900236 1.208743 14 6 0 -0.680214 2.092202 2.415629 15 1 0 -1.232204 2.092649 3.337228 16 1 0 0.313444 2.491419 2.481954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.416033 0.000000 3 H 3.382665 1.074247 0.000000 4 H 1.072785 2.704141 3.760168 0.000000 5 H 1.074235 3.382565 4.258257 1.810820 0.000000 6 H 2.704205 1.072891 1.810901 2.550284 3.760199 7 C 1.381464 1.381133 2.132352 2.128537 2.132582 8 H 2.113449 2.112968 2.436944 3.058700 2.437482 9 H 2.597791 4.127528 5.069861 2.645375 2.751740 10 C 2.200000 3.267828 4.127675 2.512381 2.597670 11 H 2.513085 3.532834 4.226941 3.173561 2.646005 12 C 2.786671 2.786543 3.554811 2.844603 3.555152 13 H 3.294235 3.293702 4.109030 2.985218 4.109965 14 C 3.267302 2.200000 2.597423 3.531912 4.127002 15 H 4.127299 2.597327 2.750441 4.226286 5.069467 16 H 3.530653 2.511923 2.644969 4.070214 4.224457 6 7 8 9 10 6 H 0.000000 7 C 2.128474 0.000000 8 H 3.058532 1.075978 0.000000 9 H 4.225558 3.555470 4.110430 0.000000 10 C 3.531744 2.786957 3.294641 1.074243 0.000000 11 H 4.071564 2.845553 2.986321 1.810909 1.072898 12 C 2.844051 2.944347 3.626972 2.132534 1.381448 13 H 2.984126 3.626859 4.467134 2.437279 2.113346 14 C 2.512552 2.786189 3.293397 3.382486 2.415936 15 H 2.645565 3.554463 4.108611 4.258315 3.382670 16 H 3.172867 2.843020 2.983083 3.759975 2.703913 11 12 13 14 15 11 H 0.000000 12 C 2.128525 0.000000 13 H 3.058626 1.075970 0.000000 14 C 2.704009 1.381165 2.113160 0.000000 15 H 3.760011 2.132478 2.437410 1.074261 0.000000 16 H 2.549855 2.128527 3.058755 1.072907 1.810950 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 1.068978 1.209237 -0.253341 2 6 0 1.071724 -1.206794 -0.253968 3 1 0 1.360384 -2.127768 0.217719 4 1 0 0.893926 1.276426 -1.309613 5 1 0 1.355845 2.130486 0.218877 6 1 0 0.896293 -1.273857 -1.310292 7 6 0 1.440262 0.001308 0.304779 8 1 0 1.803584 0.001227 1.317559 9 1 0 -1.360843 2.127553 -0.218921 10 6 0 -1.071877 1.206979 0.253351 11 1 0 -0.897682 1.274496 1.309858 12 6 0 -1.440275 -0.001767 -0.304876 13 1 0 -1.803447 -0.002496 -1.317702 14 6 0 -1.068829 -1.208956 0.253997 15 1 0 -1.355426 -2.130758 -0.217362 16 1 0 -0.892537 -1.275354 1.310236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617515 3.6641151 2.3301676 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 227.7247884030 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) = -231.615185173 A.U. after 11 cycles Convg = 0.5868D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16936 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03946 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75812 -0.74721 -0.65314 -0.63692 -0.60336 Alpha occ. eigenvalues -- -0.57886 -0.52963 -0.51246 -0.50422 -0.49620 Alpha occ. eigenvalues -- -0.47972 -0.30273 -0.30056 Alpha virt. eigenvalues -- 0.15805 0.16895 0.28180 0.28802 0.31315 Alpha virt. eigenvalues -- 0.31970 0.32723 0.32985 0.37698 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38750 0.41748 0.53953 0.53998 Alpha virt. eigenvalues -- 0.58238 0.58633 0.87531 0.88086 0.88577 Alpha virt. eigenvalues -- 0.93207 0.98205 0.99651 1.06224 1.07156 Alpha virt. eigenvalues -- 1.07220 1.08349 1.11642 1.13243 1.18318 Alpha virt. eigenvalues -- 1.24300 1.30018 1.30332 1.31633 1.33883 Alpha virt. eigenvalues -- 1.34744 1.38113 1.40397 1.41093 1.43300 Alpha virt. eigenvalues -- 1.46204 1.51056 1.60784 1.64795 1.65642 Alpha virt. eigenvalues -- 1.75800 1.86357 1.97265 2.23380 2.26205 Alpha virt. eigenvalues -- 2.66235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303952 -0.105981 0.003063 0.397105 0.389705 0.000587 2 C -0.105981 5.304336 0.389727 0.000591 0.003064 0.397118 3 H 0.003063 0.389727 0.470917 -0.000016 -0.000058 -0.023615 4 H 0.397105 0.000591 -0.000016 0.469692 -0.023620 0.001812 5 H 0.389705 0.003064 -0.000058 -0.023620 0.470943 -0.000016 6 H 0.000587 0.397118 -0.023615 0.001812 -0.000016 0.469668 7 C 0.441221 0.441398 -0.046124 -0.051672 -0.046099 -0.051662 8 H -0.040871 -0.040945 -0.002141 0.002195 -0.002138 0.002197 9 H -0.006576 0.000123 0.000000 -0.000245 -0.000047 -0.000005 10 C 0.096594 -0.016843 0.000123 -0.011861 -0.006577 0.000322 11 H -0.011836 0.000321 -0.000005 0.000523 -0.000245 0.000002 12 C -0.036298 -0.036297 0.000513 -0.003740 0.000512 -0.003749 13 H 0.000136 0.000127 -0.000007 0.000265 -0.000007 0.000267 14 C -0.016859 0.096146 -0.006571 0.000322 0.000124 -0.011852 15 H 0.000124 -0.006575 -0.000047 -0.000005 0.000000 -0.000247 16 H 0.000324 -0.011878 -0.000246 0.000002 -0.000005 0.000525 7 8 9 10 11 12 1 C 0.441221 -0.040871 -0.006576 0.096594 -0.011836 -0.036298 2 C 0.441398 -0.040945 0.000123 -0.016843 0.000321 -0.036297 3 H -0.046124 -0.002141 0.000000 0.000123 -0.000005 0.000513 4 H -0.051672 0.002195 -0.000245 -0.011861 0.000523 -0.003740 5 H -0.046099 -0.002138 -0.000047 -0.006577 -0.000245 0.000512 6 H -0.051662 0.002197 -0.000005 0.000322 0.000002 -0.003749 7 C 5.272767 0.405894 0.000512 -0.036257 -0.003733 -0.038481 8 H 0.405894 0.464233 -0.000007 0.000133 0.000264 0.000026 9 H 0.000512 -0.000007 0.470970 0.389706 -0.023622 -0.046111 10 C -0.036257 0.000133 0.389706 5.304029 0.397095 0.441158 11 H -0.003733 0.000264 -0.023622 0.397095 0.469726 -0.051680 12 C -0.038481 0.000026 -0.046111 0.441158 -0.051680 5.272795 13 H 0.000026 0.000003 -0.002140 -0.040888 0.002195 0.405890 14 C -0.036342 0.000131 0.003066 -0.106013 0.000585 0.441447 15 H 0.000512 -0.000007 -0.000058 0.003063 -0.000016 -0.046103 16 H -0.003756 0.000267 -0.000016 0.000590 0.001813 -0.051662 13 14 15 16 1 C 0.000136 -0.016859 0.000124 0.000324 2 C 0.000127 0.096146 -0.006575 -0.011878 3 H -0.000007 -0.006571 -0.000047 -0.000246 4 H 0.000265 0.000322 -0.000005 0.000002 5 H -0.000007 0.000124 0.000000 -0.000005 6 H 0.000267 -0.011852 -0.000247 0.000525 7 C 0.000026 -0.036342 0.000512 -0.003756 8 H 0.000003 0.000131 -0.000007 0.000267 9 H -0.002140 0.003066 -0.000058 -0.000016 10 C -0.040888 -0.106013 0.003063 0.000590 11 H 0.002195 0.000585 -0.000016 0.001813 12 C 0.405890 0.441447 -0.046103 -0.051662 13 H 0.464211 -0.040910 -0.002137 0.002195 14 C -0.040910 5.304285 0.389721 0.397125 15 H -0.002137 0.389721 0.470883 -0.023608 16 H 0.002195 0.397125 -0.023608 0.469664 Mulliken atomic charges: 1 1 C -0.414391 2 C -0.414434 3 H 0.214488 4 H 0.218653 5 H 0.214465 6 H 0.218649 7 C -0.248204 8 H 0.210767 9 H 0.214452 10 C -0.414376 11 H 0.218613 12 C -0.248219 13 H 0.210773 14 C -0.414403 15 H 0.214500 16 H 0.218667 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018728 2 C 0.018704 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.037438 8 H 0.000000 9 H 0.000000 10 C 0.018689 11 H 0.000000 12 C -0.037446 13 H 0.000000 14 C 0.018763 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0009 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9767 YY= -35.6207 ZZ= -36.6090 XY= -0.0114 XZ= 1.9065 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2412 YY= 3.1147 ZZ= 2.1265 XY= -0.0114 XZ= 1.9065 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= -0.0085 ZZZ= -0.0005 XYY= -0.0002 XXY= 0.0054 XXZ= 0.0004 XZZ= -0.0002 YZZ= 0.0013 YYZ= -0.0003 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8790 YYYY= -307.7555 ZZZZ= -87.0858 XXXY= -0.0808 XXXZ= 13.5700 YYYX= -0.0218 YYYZ= 0.0124 ZZZX= 2.5971 ZZZY= 0.0040 XXYY= -116.4064 XXZZ= -78.7483 YYZZ= -68.7602 XXYZ= 0.0084 YYXZ= 4.1324 ZZXY= -0.0086 N-N= 2.277247884030D+02 E-N=-9.937227260596D+02 KE= 2.311163573812D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003417145 0.010850104 0.000094845 2 6 -0.003524483 0.010669370 0.000031097 3 1 0.000001297 -0.000000426 0.000004894 4 1 -0.000081160 -0.000045898 -0.000011723 5 1 0.000005515 -0.000002946 -0.000009942 6 1 -0.000009676 -0.000003885 0.000002296 7 6 0.000029002 -0.000017220 -0.000119207 8 1 0.000012218 0.000002957 -0.000030517 9 1 0.000003776 -0.000008237 -0.000011197 10 6 0.003494750 -0.010782986 0.000092216 11 1 0.000023568 -0.000028335 -0.000016330 12 6 0.000006628 0.000010847 -0.000076068 13 1 -0.000016336 0.000004814 0.000006591 14 6 0.003497775 -0.010698186 0.000053752 15 1 0.000000371 0.000003514 -0.000010393 16 1 -0.000026099 0.000046514 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.010850104 RMS 0.003262440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003374322 RMS 0.001072599 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018709 RMS(Int)= 0.00051373 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000137 0.000377 -0.000129 2 6 0 -0.000012 -0.000012 2.416139 3 1 0 0.552626 -0.000104 3.337293 4 1 0 -0.993188 -0.400317 -0.067209 5 1 0 0.553031 -0.000163 -0.921204 6 1 0 -0.993363 -0.399839 2.483278 7 6 0 0.669359 -0.025166 1.208250 8 1 0 1.723276 0.191600 1.208485 9 1 0 -1.234945 2.091687 -0.921246 10 6 0 -0.681321 2.091420 -0.000436 11 1 0 0.311535 2.492819 -0.067996 12 6 0 -1.350300 2.117116 1.208208 13 1 0 -2.404177 1.900198 1.208791 14 6 0 -0.680202 2.092214 2.415735 15 1 0 -1.232167 2.092753 3.337308 16 1 0 0.313475 2.491411 2.482061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.416268 0.000000 3 H 3.382888 1.074213 0.000000 4 H 1.072942 2.704378 3.760365 0.000000 5 H 1.074418 3.382856 4.258497 1.811138 0.000000 6 H 2.704437 1.072901 1.810859 2.550488 3.760529 7 C 1.381686 1.381190 2.132388 2.128755 2.132776 8 H 2.113638 2.113022 2.437006 3.058911 2.437585 9 H 2.597457 4.127760 5.070124 2.645357 2.751853 10 C 2.199198 3.267737 4.127654 2.512065 2.597337 11 H 2.512769 3.533015 4.227148 3.173726 2.645986 12 C 2.786324 2.786504 3.554821 2.844589 3.555269 13 H 3.293967 3.293706 4.109058 2.985203 4.110150 14 C 3.267211 2.200016 2.597485 3.532093 4.127235 15 H 4.127278 2.597389 2.750552 4.226494 5.069730 16 H 3.530562 2.511933 2.645044 4.070410 4.224636 6 7 8 9 10 6 H 0.000000 7 C 2.128549 0.000000 8 H 3.058598 1.075978 0.000000 9 H 4.225737 3.555586 4.110615 0.000000 10 C 3.531654 2.786609 3.294372 1.074426 0.000000 11 H 4.071760 2.845538 2.986306 1.811227 1.073055 12 C 2.843989 2.944214 3.626910 2.132728 1.381670 13 H 2.984106 3.626797 4.467122 2.437382 2.113535 14 C 2.512561 2.786150 3.293401 3.382777 2.416171 15 H 2.645641 3.554473 4.108639 4.258556 3.382894 16 H 3.172878 2.842958 2.983063 3.760304 2.704146 11 12 13 14 15 11 H 0.000000 12 C 2.128742 0.000000 13 H 3.058836 1.075970 0.000000 14 C 2.704246 1.381221 2.113214 0.000000 15 H 3.760209 2.132515 2.437472 1.074227 0.000000 16 H 2.550059 2.128602 3.058821 1.072917 1.810907 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 1.068569 1.209373 -0.253314 2 6 0 1.071719 -1.206893 -0.254037 3 1 0 1.360470 -2.127841 0.217568 4 1 0 0.893803 1.276528 -1.309795 5 1 0 1.355880 2.130654 0.218988 6 1 0 0.896210 -1.273958 -1.310358 7 6 0 1.440199 0.001272 0.304754 8 1 0 1.803621 0.001188 1.317499 9 1 0 -1.360888 2.127714 -0.219033 10 6 0 -1.071474 1.207110 0.253323 11 1 0 -0.897565 1.274594 1.310040 12 6 0 -1.440212 -0.001809 -0.304851 13 1 0 -1.803483 -0.002544 -1.317642 14 6 0 -1.068817 -1.209059 0.254065 15 1 0 -1.355501 -2.130838 -0.217211 16 1 0 -0.892448 -1.275459 1.310301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610188 3.6647623 2.3302615 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 227.7200856339 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) = -231.615201950 A.U. after 8 cycles Convg = 0.9858D-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 -0.003428071 0.010873377 0.000083557 2 6 -0.003443775 0.010567026 -0.000134182 3 1 0.000019783 0.000011454 0.000024296 4 1 0.000030241 -0.000008437 -0.000018458 5 1 -0.000080000 0.000000119 0.000095855 6 1 -0.000006015 0.000013623 -0.000004274 7 6 -0.000073057 -0.000028990 -0.000052258 8 1 0.000008718 0.000005224 -0.000032802 9 1 0.000089342 -0.000011282 0.000094570 10 6 0.003505716 -0.010806172 0.000080910 11 1 -0.000087817 -0.000065922 -0.000023019 12 6 0.000108662 0.000022658 -0.000009111 13 1 -0.000012848 0.000002575 0.000004311 14 6 0.003417008 -0.010595901 -0.000111550 15 1 -0.000018112 -0.000008375 0.000009032 16 1 -0.000029775 0.000029022 -0.000006876 ------------------------------------------------------------------- Cartesian Forces: Max 0.010873377 RMS 0.003248823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003335987 RMS 0.001057830 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018716 RMS(Int)= 0.00051375 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000012 -0.000012 -0.000106 2 6 0 -0.000137 0.000377 2.416162 3 1 0 0.552829 0.000067 3.337372 4 1 0 -0.993071 -0.400285 -0.067221 5 1 0 0.552828 -0.000335 -0.921125 6 1 0 -0.993480 -0.399871 2.483267 7 6 0 0.669359 -0.025166 1.208162 8 1 0 1.723276 0.191600 1.208390 9 1 0 -1.234742 2.091859 -0.921168 10 6 0 -0.681446 2.091809 -0.000413 11 1 0 0.311418 2.492787 -0.068008 12 6 0 -1.350300 2.117116 1.208120 13 1 0 -2.404178 1.900198 1.208696 14 6 0 -0.680077 2.091825 2.415758 15 1 0 -1.232370 2.092582 3.337388 16 1 0 0.313592 2.491443 2.482050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.416268 0.000000 3 H 3.382956 1.074430 0.000000 4 H 1.072795 2.704374 3.760498 0.000000 5 H 1.074202 3.382788 4.258498 1.810778 0.000000 6 H 2.704442 1.073048 1.811219 2.550488 3.760397 7 C 1.381521 1.381355 2.132546 2.128612 2.132618 8 H 2.113503 2.113157 2.437047 3.058766 2.437544 9 H 2.597852 4.127507 5.070124 2.645451 2.751850 10 C 2.200016 3.267737 4.127908 2.512391 2.597732 11 H 2.513095 3.532743 4.227120 3.173572 2.646081 12 C 2.786632 2.786196 3.554927 2.844541 3.555162 13 H 3.294239 3.293434 4.109215 2.985198 4.109993 14 C 3.267211 2.199198 2.597090 3.531821 4.126982 15 H 4.127532 2.596994 2.750555 4.226465 5.069730 16 H 3.530834 2.511608 2.644950 4.070410 4.224665 6 7 8 9 10 6 H 0.000000 7 C 2.128692 0.000000 8 H 3.058743 1.075978 0.000000 9 H 4.225766 3.555480 4.110458 0.000000 10 C 3.531926 2.786918 3.294645 1.074210 0.000000 11 H 4.071760 2.845491 2.986301 1.810866 1.072908 12 C 2.844037 2.944214 3.626910 2.132570 1.381505 13 H 2.984111 3.626797 4.467122 2.437341 2.113400 14 C 2.512236 2.785842 3.293129 3.382710 2.416171 15 H 2.645546 3.554579 4.108797 4.258556 3.382962 16 H 3.173032 2.843005 2.983068 3.760172 2.704150 11 12 13 14 15 11 H 0.000000 12 C 2.128600 0.000000 13 H 3.058692 1.075970 0.000000 14 C 2.704242 1.381387 2.113349 0.000000 15 H 3.760341 2.132672 2.437514 1.074444 0.000000 16 H 2.550059 2.128745 3.058966 1.073064 1.811268 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 1.068966 1.209341 -0.253409 2 6 0 1.071322 -1.206926 -0.253941 3 1 0 1.360429 -2.127929 0.217830 4 1 0 0.893837 1.276531 -1.309679 5 1 0 1.355921 2.130566 0.218726 6 1 0 0.896176 -1.273956 -1.310474 7 6 0 1.440199 0.001351 0.304754 8 1 0 1.803621 0.001274 1.317499 9 1 0 -1.360929 2.127626 -0.218770 10 6 0 -1.071872 1.207077 0.253419 11 1 0 -0.897598 1.274597 1.309924 12 6 0 -1.440212 -0.001731 -0.304851 13 1 0 -1.803483 -0.002457 -1.317642 14 6 0 -1.068420 -1.209091 0.253969 15 1 0 -1.355460 -2.130926 -0.217474 16 1 0 -0.892414 -1.275457 1.310418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610187 3.6647623 2.3302614 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 227.7200823637 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) = -231.615201795 A.U. after 8 cycles Convg = 0.3599D-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 -0.003336545 0.010747924 0.000260054 2 6 -0.003535226 0.010692474 0.000042060 3 1 -0.000084137 0.000002660 -0.000100914 4 1 -0.000077490 -0.000028393 -0.000005138 5 1 0.000024017 0.000008935 -0.000029336 6 1 0.000101704 0.000033571 0.000009003 7 6 -0.000073112 -0.000029101 -0.000185777 8 1 0.000008716 0.000005236 -0.000028227 9 1 -0.000014726 -0.000020114 -0.000030577 10 6 0.003414198 -0.010680752 0.000257425 11 1 0.000019910 -0.000045846 -0.000009741 12 6 0.000108773 0.000022695 -0.000142636 13 1 -0.000012826 0.000002500 0.000008885 14 6 0.003508397 -0.010721372 0.000064670 15 1 0.000085723 0.000000401 -0.000116236 16 1 -0.000137376 0.000009181 0.000006486 ------------------------------------------------------------------- Cartesian Forces: Max 0.010747924 RMS 0.003249246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003316589 RMS 0.001058230 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04175 -0.00020 0.01621 0.01711 0.01739 Eigenvalues --- 0.01858 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02402 0.02424 0.02566 0.02608 Eigenvalues --- 0.02854 0.10579 0.12559 0.13774 0.14440 Eigenvalues --- 0.15078 0.15214 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15996 0.18772 0.32778 0.33020 Eigenvalues --- 0.33541 0.33763 0.33817 0.34935 0.35822 Eigenvalues --- 0.36474 0.36485 0.36647 0.43570 0.43879 Eigenvalues --- 0.45353 0.461571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00092 -0.00702 -0.10959 0.21721 0.37521 R6 R7 R8 R9 R10 1 0.09960 0.15398 0.00694 0.00075 0.10918 R11 R12 R13 R14 R15 1 -0.15295 -0.37423 -0.21732 -0.09926 -0.21743 R16 R17 R18 R19 R20 1 0.09952 -0.03254 0.21715 0.03249 -0.09935 R21 R22 R23 R24 R25 1 -0.00003 0.15406 -0.03244 -0.15287 0.03258 R26 R27 R28 R29 R30 1 -0.00704 -0.00095 -0.10959 -0.00003 0.10920 R31 R32 A1 A2 A3 1 0.00693 0.00075 0.01648 0.04777 0.05015 A4 A5 A6 A7 A8 1 -0.01624 -0.05008 -0.04756 -0.00041 0.01142 A9 A10 A11 A12 A13 1 -0.01112 0.01656 0.05016 0.04782 0.01141 A14 A15 A16 A17 A18 1 -0.00037 -0.01114 -0.05008 -0.04752 -0.01615 D1 D2 D3 D4 D5 1 0.11608 0.11821 -0.16487 -0.16274 -0.16392 D6 D7 D8 D9 D10 1 -0.16267 0.11629 0.11754 -0.16265 -0.16476 D11 D12 D13 D14 D15 1 0.11825 0.11614 -0.16407 0.11618 -0.16280 D16 1 0.11745 RFO step: Lambda0=2.191319684D-08 Lambda=-7.51780965D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.01561151 RMS(Int)= 0.00039217 Iteration 2 RMS(Cart)= 0.00030304 RMS(Int)= 0.00027243 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02727 0.00080 0.00000 -0.00019 -0.00019 2.02708 R2 2.03001 0.00065 0.00000 0.00080 0.00080 2.03081 R3 2.61059 0.00112 0.00000 0.00019 0.00010 2.61069 R4 4.90911 -0.00117 0.00000 -0.06848 -0.06850 4.84062 R5 4.15740 -0.00337 0.00000 -0.10028 -0.10036 4.05703 R6 4.74904 -0.00134 0.00000 -0.06366 -0.06381 4.68523 R7 5.26604 -0.00166 0.00000 -0.04267 -0.04275 5.22330 R8 2.03003 0.00064 0.00000 0.00085 0.00086 2.03089 R9 2.02747 0.00072 0.00000 -0.00019 -0.00018 2.02728 R10 2.60996 0.00125 0.00000 -0.00019 -0.00028 2.60968 R11 5.26580 -0.00164 0.00000 -0.04282 -0.04290 5.22291 R12 4.15740 -0.00334 0.00000 -0.10069 -0.10078 4.05662 R13 4.90824 -0.00115 0.00000 -0.06863 -0.06864 4.83959 R14 4.74685 -0.00128 0.00000 -0.06428 -0.06443 4.68242 R15 4.90842 -0.00115 0.00000 -0.06876 -0.06877 4.83965 R16 4.74771 -0.00130 0.00000 -0.06340 -0.06355 4.68416 R17 5.37552 -0.00034 0.00000 -0.01803 -0.01773 5.35779 R18 4.90888 -0.00116 0.00000 -0.06835 -0.06836 4.84052 R19 5.37448 -0.00033 0.00000 -0.01823 -0.01793 5.35655 R20 4.74803 -0.00130 0.00000 -0.06452 -0.06468 4.68336 R21 2.03330 0.00001 0.00000 -0.00106 -0.00106 2.03225 R22 5.26659 -0.00167 0.00000 -0.04280 -0.04288 5.22371 R23 5.37732 -0.00035 0.00000 -0.01835 -0.01805 5.35926 R24 5.26513 -0.00161 0.00000 -0.04268 -0.04276 5.22237 R25 5.37253 -0.00031 0.00000 -0.01790 -0.01760 5.35493 R26 2.03003 0.00065 0.00000 0.00080 0.00081 2.03083 R27 2.02748 0.00075 0.00000 -0.00023 -0.00023 2.02726 R28 2.61056 0.00115 0.00000 0.00021 0.00012 2.61068 R29 2.03329 0.00002 0.00000 -0.00105 -0.00105 2.03223 R30 2.61002 0.00120 0.00000 -0.00022 -0.00031 2.60971 R31 2.03006 0.00062 0.00000 0.00084 0.00084 2.03090 R32 2.02750 0.00069 0.00000 -0.00022 -0.00021 2.02729 A1 2.00720 0.00003 0.00000 -0.00308 -0.00355 2.00365 A2 2.09025 -0.00035 0.00000 -0.00804 -0.00864 2.08161 A3 2.09496 -0.00055 0.00000 -0.01169 -0.01211 2.08285 A4 2.00717 0.00003 0.00000 -0.00307 -0.00354 2.00363 A5 2.09506 -0.00053 0.00000 -0.01168 -0.01209 2.08297 A6 2.09049 -0.00035 0.00000 -0.00799 -0.00859 2.08191 A7 2.12902 -0.00009 0.00000 -0.01658 -0.01712 2.11190 A8 2.06133 -0.00003 0.00000 0.00280 0.00258 2.06391 A9 2.06103 0.00003 0.00000 0.00295 0.00273 2.06376 A10 2.00718 0.00001 0.00000 -0.00311 -0.00358 2.00360 A11 2.09490 -0.00054 0.00000 -0.01168 -0.01210 2.08280 A12 2.09010 -0.00033 0.00000 -0.00798 -0.00857 2.08153 A13 2.06120 -0.00001 0.00000 0.00285 0.00263 2.06383 A14 2.12885 -0.00008 0.00000 -0.01655 -0.01708 2.11177 A15 2.06130 -0.00002 0.00000 0.00286 0.00265 2.06395 A16 2.09520 -0.00054 0.00000 -0.01169 -0.01211 2.08309 A17 2.09051 -0.00037 0.00000 -0.00804 -0.00864 2.08187 A18 2.00721 0.00004 0.00000 -0.00305 -0.00352 2.00369 D1 -0.48899 -0.00148 0.00000 -0.06620 -0.06588 -0.55487 D2 2.92615 -0.00105 0.00000 -0.02116 -0.02101 2.90514 D3 3.11942 0.00061 0.00000 -0.01023 -0.01023 3.10919 D4 0.25138 0.00104 0.00000 0.03481 0.03464 0.28602 D5 -3.11918 -0.00060 0.00000 0.01031 0.01032 -3.10887 D6 -0.25110 -0.00104 0.00000 -0.03474 -0.03457 -0.28567 D7 0.48848 0.00147 0.00000 0.06621 0.06589 0.55437 D8 -2.92662 0.00103 0.00000 0.02115 0.02101 -2.90561 D9 0.25136 0.00104 0.00000 0.03475 0.03458 0.28594 D10 3.11935 0.00060 0.00000 -0.01028 -0.01029 3.10906 D11 2.92554 -0.00104 0.00000 -0.02105 -0.02090 2.90464 D12 -0.48965 -0.00148 0.00000 -0.06609 -0.06577 -0.55542 D13 -3.11955 -0.00060 0.00000 0.01030 0.01031 -3.10924 D14 0.48762 0.00148 0.00000 0.06638 0.06606 0.55367 D15 -0.25158 -0.00104 0.00000 -0.03474 -0.03456 -0.28614 D16 -2.92760 0.00105 0.00000 0.02133 0.02119 -2.90641 Item Value Threshold Converged? Maximum Force 0.003374 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.048998 0.001800 NO RMS Displacement 0.015706 0.001200 NO Predicted change in Energy=-2.257485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006886 0.025680 0.005780 2 6 0 -0.006513 0.025924 2.410175 3 1 0 0.549809 0.013001 3.329589 4 1 0 -0.993116 -0.391234 -0.058937 5 1 0 0.549422 0.012242 -0.913588 6 1 0 -0.993030 -0.390526 2.475266 7 6 0 0.671331 -0.027548 1.208184 8 1 0 1.725128 0.187015 1.208192 9 1 0 -1.231297 2.079237 -0.913581 10 6 0 -0.674540 2.066115 0.005531 11 1 0 0.311516 2.483593 -0.059726 12 6 0 -1.352248 2.119511 1.208209 13 1 0 -2.406014 1.904826 1.208620 14 6 0 -0.673725 2.066274 2.409848 15 1 0 -1.229406 2.079659 3.329650 16 1 0 0.313059 2.482226 2.474112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.404395 0.000000 3 H 3.370131 1.074701 0.000000 4 H 1.072686 2.691453 3.745148 0.000000 5 H 1.074661 3.369963 4.243177 1.809045 0.000000 6 H 2.691481 1.072793 1.809159 2.534202 3.745091 7 C 1.381517 1.380983 2.125270 2.123263 2.125644 8 H 2.114638 2.114070 2.431457 3.054314 2.432032 9 H 2.561543 4.094331 5.044419 2.624953 2.728264 10 C 2.146890 3.223500 4.094346 2.478752 2.561494 11 H 2.479316 3.498812 4.200960 3.157007 2.625501 12 C 2.764049 2.763844 3.543368 2.835221 3.543861 13 H 3.276253 3.275914 4.100536 2.979073 4.101248 14 C 3.223080 2.146671 2.561032 3.498036 4.093942 15 H 4.094081 2.561002 2.727028 4.200437 5.044156 16 H 3.497092 2.477828 2.623921 4.047123 4.199190 6 7 8 9 10 6 H 0.000000 7 C 2.123051 0.000000 8 H 3.054081 1.075418 0.000000 9 H 4.200093 3.544069 4.101569 0.000000 10 C 3.498015 2.764267 3.276555 1.074671 0.000000 11 H 4.048281 2.836000 2.979964 1.809100 1.072778 12 C 2.834564 2.950379 3.633839 2.125616 1.381512 13 H 2.978179 3.633748 4.474059 2.431896 2.114578 14 C 2.478326 2.763560 3.275681 3.369902 2.404318 15 H 2.624435 3.543126 4.100239 4.243232 3.370138 16 H 3.155720 2.833708 2.977329 3.744850 2.691170 11 12 13 14 15 11 H 0.000000 12 C 2.123282 0.000000 13 H 3.054282 1.075412 0.000000 14 C 2.691403 1.381002 2.114199 0.000000 15 H 3.745060 2.125368 2.431818 1.074707 0.000000 16 H 2.533839 2.123045 3.054213 1.072795 1.809200 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 1.041680 1.203219 -0.254329 2 6 0 1.043929 -1.201175 -0.254484 3 1 0 1.349130 -2.120419 0.211162 4 1 0 0.875807 1.268044 -1.312128 5 1 0 1.345581 2.122757 0.211494 6 1 0 0.877632 -1.266157 -1.312315 7 6 0 1.445669 0.001057 0.293564 8 1 0 1.819041 0.001148 1.302087 9 1 0 -1.349680 2.120322 -0.211578 10 6 0 -1.044081 1.201380 0.254332 11 1 0 -0.878901 1.266528 1.312313 12 6 0 -1.445684 -0.001539 -0.293641 13 1 0 -1.818936 -0.002049 -1.302201 14 6 0 -1.041526 -1.202936 0.254508 15 1 0 -1.345052 -2.122907 -0.210810 16 1 0 -0.874544 -1.267308 1.312270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6074129 3.7391656 2.3677062 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9419837578 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) = -231.616934202 A.U. after 12 cycles Convg = 0.1574D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002350920 0.006528873 -0.003008394 2 6 -0.002527616 0.006275034 0.003289137 3 1 -0.000760931 0.000440789 0.000730082 4 1 -0.000693455 0.000481602 -0.000475423 5 1 -0.000740731 0.000437225 -0.000750965 6 1 -0.000613514 0.000512254 0.000469099 7 6 -0.000640927 0.004788873 -0.000256966 8 1 0.000440966 -0.000258867 -0.000026506 9 1 0.000746614 -0.000443616 -0.000749160 10 6 0.002404593 -0.006479626 -0.003013047 11 1 0.000647617 -0.000542935 -0.000474204 12 6 0.000667023 -0.004796643 -0.000228161 13 1 -0.000444394 0.000264940 -0.000001854 14 6 0.002510999 -0.006290999 0.003301630 15 1 0.000761771 -0.000441261 0.000720877 16 1 0.000592905 -0.000475642 0.000473856 ------------------------------------------------------------------- Cartesian Forces: Max 0.006528873 RMS 0.002430790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004858346 RMS 0.001654179 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04141 0.00235 0.01617 0.01717 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02188 0.02366 Eigenvalues --- 0.02432 0.02483 0.02658 0.02709 0.02726 Eigenvalues --- 0.03052 0.10189 0.12842 0.13693 0.14335 Eigenvalues --- 0.14865 0.15014 0.15322 0.15328 0.15564 Eigenvalues --- 0.15676 0.15944 0.18874 0.32626 0.32873 Eigenvalues --- 0.33411 0.33602 0.33778 0.34848 0.35779 Eigenvalues --- 0.36472 0.36485 0.36636 0.43812 0.43988 Eigenvalues --- 0.45434 0.460451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00107 -0.00679 -0.10974 0.21812 0.37653 R6 R7 R8 R9 R10 1 0.10081 0.15556 0.00670 0.00090 0.10934 R11 R12 R13 R14 R15 1 -0.15448 -0.37532 -0.21805 -0.10032 -0.21816 R16 R17 R18 R19 R20 1 0.10074 -0.03122 0.21805 0.03126 -0.10040 R21 R22 R23 R24 R25 1 -0.00003 0.15564 -0.03112 -0.15439 0.03135 R26 R27 R28 R29 R30 1 -0.00680 -0.00110 -0.10973 -0.00003 0.10936 R31 R32 A1 A2 A3 1 0.00669 0.00090 0.02203 0.05294 0.05370 A4 A5 A6 A7 A8 1 -0.02177 -0.05357 -0.05267 -0.00037 0.01072 A9 A10 A11 A12 A13 1 -0.01046 0.02210 0.05369 0.05297 0.01071 A14 A15 A16 A17 A18 1 -0.00033 -0.01048 -0.05359 -0.05266 -0.02169 D1 D2 D3 D4 D5 1 0.11416 0.11639 -0.16239 -0.16016 -0.16152 D6 D7 D8 D9 D10 1 -0.16000 0.11416 0.11568 -0.16008 -0.16229 D11 D12 D13 D14 D15 1 0.11643 0.11422 -0.16166 0.11404 -0.16012 D16 1 0.11558 RFO step: Lambda0=2.020360056D-08 Lambda=-5.27889486D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02231921 RMS(Int)= 0.00013845 Iteration 2 RMS(Cart)= 0.00007643 RMS(Int)= 0.00002794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02708 0.00090 0.00000 0.00066 0.00065 2.02773 R2 2.03081 0.00109 0.00000 0.00202 0.00203 2.03285 R3 2.61069 0.00459 0.00000 0.01034 0.01031 2.62099 R4 4.84062 -0.00148 0.00000 -0.08933 -0.08934 4.75128 R5 4.05703 -0.00314 0.00000 -0.09135 -0.09143 3.96560 R6 4.68523 -0.00109 0.00000 -0.04806 -0.04806 4.63716 R7 5.22330 -0.00203 0.00000 -0.07592 -0.07589 5.14740 R8 2.03089 0.00106 0.00000 0.00201 0.00202 2.03291 R9 2.02728 0.00078 0.00000 0.00054 0.00053 2.02782 R10 2.60968 0.00486 0.00000 0.01050 0.01047 2.62015 R11 5.22291 -0.00197 0.00000 -0.07644 -0.07641 5.14650 R12 4.05662 -0.00310 0.00000 -0.09178 -0.09186 3.96476 R13 4.83959 -0.00148 0.00000 -0.08990 -0.08991 4.74968 R14 4.68242 -0.00100 0.00000 -0.04758 -0.04758 4.63484 R15 4.83965 -0.00148 0.00000 -0.09002 -0.09003 4.74962 R16 4.68416 -0.00106 0.00000 -0.04768 -0.04768 4.63648 R17 5.35779 0.00046 0.00000 -0.03760 -0.03756 5.32023 R18 4.84052 -0.00148 0.00000 -0.08920 -0.08922 4.75131 R19 5.35655 0.00047 0.00000 -0.03815 -0.03812 5.31843 R20 4.68336 -0.00101 0.00000 -0.04790 -0.04791 4.63545 R21 2.03225 0.00038 0.00000 0.00024 0.00024 2.03249 R22 5.22371 -0.00203 0.00000 -0.07612 -0.07609 5.14762 R23 5.35926 0.00045 0.00000 -0.03815 -0.03812 5.32115 R24 5.22237 -0.00195 0.00000 -0.07620 -0.07617 5.14620 R25 5.35493 0.00049 0.00000 -0.03758 -0.03754 5.31739 R26 2.03083 0.00108 0.00000 0.00202 0.00203 2.03286 R27 2.02726 0.00085 0.00000 0.00060 0.00059 2.02785 R28 2.61068 0.00461 0.00000 0.01035 0.01031 2.62099 R29 2.03223 0.00038 0.00000 0.00025 0.00025 2.03248 R30 2.60971 0.00483 0.00000 0.01050 0.01046 2.62017 R31 2.03090 0.00105 0.00000 0.00200 0.00201 2.03291 R32 2.02729 0.00077 0.00000 0.00053 0.00053 2.02782 A1 2.00365 -0.00070 0.00000 -0.00670 -0.00672 1.99693 A2 2.08161 -0.00004 0.00000 -0.00001 -0.00004 2.08157 A3 2.08285 0.00071 0.00000 -0.00005 -0.00007 2.08278 A4 2.00363 -0.00071 0.00000 -0.00675 -0.00677 1.99686 A5 2.08297 0.00072 0.00000 -0.00003 -0.00005 2.08292 A6 2.08191 -0.00003 0.00000 0.00005 0.00001 2.08192 A7 2.11190 0.00276 0.00000 0.00300 0.00299 2.11489 A8 2.06391 -0.00119 0.00000 -0.00312 -0.00313 2.06078 A9 2.06376 -0.00114 0.00000 -0.00291 -0.00292 2.06085 A10 2.00360 -0.00071 0.00000 -0.00669 -0.00671 1.99688 A11 2.08280 0.00071 0.00000 -0.00003 -0.00005 2.08275 A12 2.08153 -0.00003 0.00000 0.00004 0.00001 2.08153 A13 2.06383 -0.00117 0.00000 -0.00309 -0.00310 2.06073 A14 2.11177 0.00277 0.00000 0.00305 0.00303 2.11480 A15 2.06395 -0.00117 0.00000 -0.00297 -0.00298 2.06097 A16 2.08309 0.00072 0.00000 -0.00006 -0.00009 2.08301 A17 2.08187 -0.00004 0.00000 0.00003 0.00000 2.08186 A18 2.00369 -0.00070 0.00000 -0.00676 -0.00678 1.99691 D1 -0.55487 0.00090 0.00000 -0.02072 -0.02067 -0.57554 D2 2.90514 -0.00039 0.00000 -0.00945 -0.00944 2.89570 D3 3.10919 0.00118 0.00000 -0.00457 -0.00455 3.10464 D4 0.28602 -0.00011 0.00000 0.00669 0.00667 0.29269 D5 -3.10887 -0.00118 0.00000 0.00455 0.00453 -3.10434 D6 -0.28567 0.00011 0.00000 -0.00675 -0.00674 -0.29240 D7 0.55437 -0.00094 0.00000 0.02069 0.02064 0.57501 D8 -2.90561 0.00034 0.00000 0.00939 0.00937 -2.89624 D9 0.28594 -0.00011 0.00000 0.00668 0.00667 0.29260 D10 3.10906 0.00117 0.00000 -0.00456 -0.00454 3.10452 D11 2.90464 -0.00038 0.00000 -0.00929 -0.00927 2.89537 D12 -0.55542 0.00090 0.00000 -0.02053 -0.02048 -0.57590 D13 -3.10924 -0.00117 0.00000 0.00464 0.00462 -3.10463 D14 0.55367 -0.00093 0.00000 0.02091 0.02086 0.57454 D15 -0.28614 0.00011 0.00000 -0.00662 -0.00661 -0.29275 D16 -2.90641 0.00035 0.00000 0.00965 0.00963 -2.89678 Item Value Threshold Converged? Maximum Force 0.004858 0.000450 NO RMS Force 0.001654 0.000300 NO Maximum Displacement 0.044567 0.001800 NO RMS Displacement 0.022354 0.001200 NO Predicted change in Energy=-1.865588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021367 0.046399 -0.000070 2 6 0 -0.021213 0.046741 2.415929 3 1 0 0.537166 0.035406 3.335364 4 1 0 -1.002074 -0.383170 -0.071323 5 1 0 0.537158 0.034502 -0.919371 6 1 0 -1.002181 -0.382292 2.487493 7 6 0 0.657389 -0.009967 1.208152 8 1 0 1.710076 0.210599 1.208113 9 1 0 -1.219011 2.056929 -0.919287 10 6 0 -0.660046 2.045353 -0.000241 11 1 0 0.320529 2.475279 -0.072072 12 6 0 -1.338274 2.101942 1.208264 13 1 0 -2.390940 1.881299 1.208678 14 6 0 -0.659028 2.045501 2.415709 15 1 0 -1.216830 2.057260 3.335492 16 1 0 0.322135 2.474213 2.486495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.415999 0.000000 3 H 3.381893 1.075768 0.000000 4 H 1.073030 2.708013 3.761647 0.000000 5 H 1.075736 3.381738 4.254736 1.806342 0.000000 6 H 2.708088 1.073074 1.806363 2.558816 3.761649 7 C 1.386970 1.386521 2.131090 2.128416 2.131382 8 H 2.117679 2.117316 2.435489 3.057004 2.435762 9 H 2.514267 4.074217 5.027203 2.592333 2.678496 10 C 2.098505 3.200067 4.074244 2.453520 2.514283 11 H 2.453881 3.493527 4.196491 3.149605 2.592728 12 C 2.723888 2.723409 3.508904 2.815343 3.509756 13 H 3.231533 3.230893 4.062502 2.948758 4.063621 14 C 3.199845 2.098059 2.513390 3.493058 4.074033 15 H 4.074146 2.513421 2.676639 4.196214 5.027116 16 H 3.492174 2.452650 2.591255 4.057167 4.195039 6 7 8 9 10 6 H 0.000000 7 C 2.128265 0.000000 8 H 3.056905 1.075546 0.000000 9 H 4.195589 3.509833 4.063781 0.000000 10 C 3.492754 2.724001 3.231705 1.075743 0.000000 11 H 4.057911 2.815829 2.949320 1.806370 1.073090 12 C 2.814392 2.905654 3.587424 2.131366 1.386967 13 H 2.947518 3.587366 4.428270 2.435672 2.117639 14 C 2.452975 2.723251 3.230760 3.381702 2.415950 15 H 2.591639 3.508803 4.062349 4.254780 3.381903 16 H 3.148561 2.813842 2.946963 3.761463 2.707850 11 12 13 14 15 11 H 0.000000 12 C 2.128442 0.000000 13 H 3.056992 1.075542 0.000000 14 C 2.708006 1.386537 2.117406 0.000000 15 H 3.761610 2.131161 2.435742 1.075771 0.000000 16 H 2.558567 2.128243 3.056983 1.073073 1.806395 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 1.016846 1.208878 -0.254864 2 6 0 1.018501 -1.207120 -0.255178 3 1 0 1.322896 -2.126443 0.213295 4 1 0 0.865516 1.280289 -1.314766 5 1 0 1.320379 2.128292 0.213914 6 1 0 0.866686 -1.278527 -1.315056 7 6 0 1.423138 0.000827 0.292154 8 1 0 1.789995 0.000887 1.303200 9 1 0 -1.323718 2.126280 -0.213973 10 6 0 -1.018809 1.207347 0.254871 11 1 0 -0.867961 1.279020 1.314886 12 6 0 -1.423149 -0.001328 -0.292205 13 1 0 -1.789929 -0.001763 -1.303276 14 6 0 -1.016537 -1.208602 0.255189 15 1 0 -1.319570 -2.128498 -0.213047 16 1 0 -0.864237 -1.279545 1.315028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686464 3.8699158 2.4094969 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 229.8883117433 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) = -231.618421700 A.U. after 11 cycles Convg = 0.6739D-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 0.000570135 0.005518377 0.000980950 2 6 0.000455110 0.005368820 -0.000698678 3 1 -0.000338762 -0.000168729 -0.000242702 4 1 -0.000754030 0.000540628 -0.000049867 5 1 -0.000332818 -0.000150455 0.000222403 6 1 -0.000712542 0.000539714 0.000033838 7 6 -0.001391619 0.000870250 -0.000254821 8 1 0.000330261 -0.000197370 -0.000006734 9 1 0.000335570 0.000149259 0.000224663 10 6 -0.000535411 -0.005487306 0.000972633 11 1 0.000724597 -0.000581249 -0.000046202 12 6 0.001409427 -0.000875258 -0.000237077 13 1 -0.000332300 0.000201248 0.000009472 14 6 -0.000466723 -0.005378242 -0.000700136 15 1 0.000339285 0.000165257 -0.000247705 16 1 0.000699820 -0.000514944 0.000039965 ------------------------------------------------------------------- Cartesian Forces: Max 0.005518377 RMS 0.001659329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001416005 RMS 0.000616270 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04135 0.00237 0.01615 0.01721 0.01742 Eigenvalues --- 0.01955 0.02065 0.02107 0.02192 0.02426 Eigenvalues --- 0.02440 0.02500 0.02684 0.02740 0.02877 Eigenvalues --- 0.03035 0.10127 0.12863 0.13625 0.14267 Eigenvalues --- 0.14860 0.15001 0.15315 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18926 0.32554 0.32728 Eigenvalues --- 0.33132 0.33324 0.33716 0.34788 0.35743 Eigenvalues --- 0.36465 0.36485 0.36599 0.43888 0.44214 Eigenvalues --- 0.45354 0.460021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00118 -0.00676 -0.10994 0.21816 0.37635 R6 R7 R8 R9 R10 1 0.10058 0.15495 0.00666 0.00103 0.10952 R11 R12 R13 R14 R15 1 -0.15451 -0.37618 -0.21897 -0.10086 -0.21909 R16 R17 R18 R19 R20 1 0.10052 -0.03046 0.21810 0.03005 -0.10092 R21 R22 R23 R24 R25 1 -0.00003 0.15503 -0.03035 -0.15441 0.03015 R26 R27 R28 R29 R30 1 -0.00677 -0.00122 -0.10993 -0.00003 0.10955 R31 R32 A1 A2 A3 1 0.00665 0.00103 0.02322 0.05385 0.05494 A4 A5 A6 A7 A8 1 -0.02301 -0.05487 -0.05363 -0.00044 0.01058 A9 A10 A11 A12 A13 1 -0.01030 0.02328 0.05492 0.05387 0.01057 A14 A15 A16 A17 A18 1 -0.00040 -0.01032 -0.05491 -0.05362 -0.02295 D1 D2 D3 D4 D5 1 0.11360 0.11600 -0.16182 -0.15942 -0.16085 D6 D7 D8 D9 D10 1 -0.15945 0.11406 0.11546 -0.15934 -0.16173 D11 D12 D13 D14 D15 1 0.11606 0.11366 -0.16097 0.11394 -0.15956 D16 1 0.11536 RFO step: Lambda0=2.394326411D-09 Lambda=-2.86894430D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.01831814 RMS(Int)= 0.00020704 Iteration 2 RMS(Cart)= 0.00017133 RMS(Int)= 0.00009820 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02773 0.00129 0.00000 0.00308 0.00309 2.03082 R2 2.03285 -0.00021 0.00000 -0.00063 -0.00063 2.03222 R3 2.62099 -0.00059 0.00000 -0.00018 -0.00021 2.62078 R4 4.75128 -0.00027 0.00000 -0.05978 -0.05979 4.69149 R5 3.96560 -0.00142 0.00000 -0.09348 -0.09345 3.87215 R6 4.63716 -0.00125 0.00000 -0.09234 -0.09242 4.54475 R7 5.14740 -0.00065 0.00000 -0.04053 -0.04059 5.10682 R8 2.03291 -0.00023 0.00000 -0.00068 -0.00067 2.03223 R9 2.02782 0.00122 0.00000 0.00304 0.00305 2.03086 R10 2.62015 -0.00036 0.00000 -0.00003 -0.00006 2.62008 R11 5.14650 -0.00059 0.00000 -0.04033 -0.04039 5.10611 R12 3.96476 -0.00140 0.00000 -0.09323 -0.09320 3.87156 R13 4.74968 -0.00027 0.00000 -0.05946 -0.05947 4.69021 R14 4.63484 -0.00118 0.00000 -0.09162 -0.09170 4.54314 R15 4.74962 -0.00027 0.00000 -0.05935 -0.05936 4.69026 R16 4.63648 -0.00123 0.00000 -0.09197 -0.09205 4.54443 R17 5.32023 -0.00061 0.00000 -0.04602 -0.04589 5.27434 R18 4.75131 -0.00027 0.00000 -0.05987 -0.05988 4.69143 R19 5.31843 -0.00059 0.00000 -0.04599 -0.04585 5.27258 R20 4.63545 -0.00119 0.00000 -0.09195 -0.09203 4.54342 R21 2.03249 0.00028 0.00000 0.00038 0.00038 2.03286 R22 5.14762 -0.00065 0.00000 -0.04058 -0.04064 5.10698 R23 5.32115 -0.00062 0.00000 -0.04646 -0.04633 5.27481 R24 5.14620 -0.00058 0.00000 -0.04025 -0.04031 5.10589 R25 5.31739 -0.00058 0.00000 -0.04552 -0.04538 5.27201 R26 2.03286 -0.00021 0.00000 -0.00065 -0.00064 2.03222 R27 2.02785 0.00126 0.00000 0.00304 0.00304 2.03089 R28 2.62099 -0.00058 0.00000 -0.00019 -0.00022 2.62077 R29 2.03248 0.00028 0.00000 0.00038 0.00038 2.03286 R30 2.62017 -0.00037 0.00000 -0.00004 -0.00007 2.62010 R31 2.03291 -0.00023 0.00000 -0.00067 -0.00067 2.03224 R32 2.02782 0.00121 0.00000 0.00304 0.00305 2.03087 A1 1.99693 -0.00027 0.00000 -0.00562 -0.00578 1.99116 A2 2.08157 -0.00011 0.00000 -0.00492 -0.00514 2.07642 A3 2.08278 -0.00005 0.00000 -0.00537 -0.00551 2.07727 A4 1.99686 -0.00025 0.00000 -0.00557 -0.00573 1.99113 A5 2.08292 -0.00005 0.00000 -0.00533 -0.00547 2.07745 A6 2.08192 -0.00012 0.00000 -0.00502 -0.00524 2.07668 A7 2.11489 -0.00005 0.00000 -0.01014 -0.01032 2.10457 A8 2.06078 0.00000 0.00000 0.00187 0.00185 2.06263 A9 2.06085 0.00001 0.00000 0.00190 0.00187 2.06272 A10 1.99688 -0.00027 0.00000 -0.00559 -0.00575 1.99114 A11 2.08275 -0.00005 0.00000 -0.00535 -0.00549 2.07726 A12 2.08153 -0.00010 0.00000 -0.00491 -0.00513 2.07640 A13 2.06073 0.00001 0.00000 0.00189 0.00186 2.06259 A14 2.11480 -0.00004 0.00000 -0.01011 -0.01029 2.10451 A15 2.06097 -0.00001 0.00000 0.00186 0.00183 2.06280 A16 2.08301 -0.00005 0.00000 -0.00537 -0.00551 2.07749 A17 2.08186 -0.00012 0.00000 -0.00499 -0.00522 2.07665 A18 1.99691 -0.00025 0.00000 -0.00559 -0.00575 1.99116 D1 -0.57554 -0.00073 0.00000 -0.04014 -0.04002 -0.61555 D2 2.89570 -0.00060 0.00000 -0.01876 -0.01870 2.87700 D3 3.10464 0.00021 0.00000 -0.00610 -0.00610 3.09854 D4 0.29269 0.00034 0.00000 0.01528 0.01522 0.30791 D5 -3.10434 -0.00023 0.00000 0.00594 0.00594 -3.09840 D6 -0.29240 -0.00036 0.00000 -0.01545 -0.01538 -0.30779 D7 0.57501 0.00070 0.00000 0.04006 0.03994 0.61495 D8 -2.89624 0.00057 0.00000 0.01868 0.01862 -2.87762 D9 0.29260 0.00034 0.00000 0.01535 0.01529 0.30789 D10 3.10452 0.00021 0.00000 -0.00601 -0.00601 3.09851 D11 2.89537 -0.00060 0.00000 -0.01856 -0.01850 2.87686 D12 -0.57590 -0.00073 0.00000 -0.03992 -0.03980 -0.61570 D13 -3.10463 -0.00023 0.00000 0.00609 0.00609 -3.09854 D14 0.57454 0.00071 0.00000 0.04031 0.04019 0.61472 D15 -0.29275 -0.00035 0.00000 -0.01527 -0.01521 -0.30796 D16 -2.89678 0.00058 0.00000 0.01895 0.01889 -2.87789 Item Value Threshold Converged? Maximum Force 0.001416 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.049294 0.001800 NO RMS Displacement 0.018339 0.001200 NO Predicted change in Energy=-1.067074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021114 0.072463 0.003541 2 6 0 -0.020850 0.072786 2.412354 3 1 0 0.537477 0.048894 3.331163 4 1 0 -1.002304 -0.360028 -0.068042 5 1 0 0.537294 0.048164 -0.915198 6 1 0 -1.002297 -0.359122 2.484227 7 6 0 0.661640 -0.006723 1.208095 8 1 0 1.717583 0.198732 1.207981 9 1 0 -1.219158 2.043318 -0.915086 10 6 0 -0.660305 2.019267 0.003389 11 1 0 0.320814 2.451910 -0.068768 12 6 0 -1.342498 2.098708 1.208239 13 1 0 -2.398431 1.893206 1.208623 14 6 0 -0.659374 2.019481 2.412168 15 1 0 -1.217171 2.043684 3.331297 16 1 0 0.322186 2.451253 2.483342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408813 0.000000 3 H 3.374263 1.075412 0.000000 4 H 1.074666 2.702395 3.754029 0.000000 5 H 1.075402 3.374126 4.246361 1.804066 0.000000 6 H 2.702368 1.074686 1.804074 2.552269 3.753973 7 C 1.386858 1.386489 2.127422 2.126513 2.127639 8 H 2.118888 2.118614 2.433722 3.055852 2.433853 9 H 2.482630 4.048554 5.009404 2.557456 2.658150 10 C 2.049052 3.162404 4.048596 2.404810 2.482598 11 H 2.404976 3.454407 4.169048 3.107674 2.557597 12 C 2.702411 2.702037 3.498979 2.791059 3.499619 13 H 3.227842 3.227349 4.065245 2.942126 4.066113 14 C 3.162237 2.048739 2.481979 3.454143 4.048391 15 H 4.048484 2.481951 2.656686 4.168873 5.009287 16 H 3.453391 2.404125 2.556655 4.020837 4.167875 6 7 8 9 10 6 H 0.000000 7 C 2.126355 0.000000 8 H 3.055774 1.075746 0.000000 9 H 4.168222 3.499709 4.066247 0.000000 10 C 3.453730 2.702497 3.227963 1.075403 0.000000 11 H 4.021232 2.791311 2.942425 1.804083 1.074701 12 C 2.790127 2.906787 3.601945 2.127625 1.386853 13 H 2.940975 3.601910 4.451159 2.433795 2.118858 14 C 2.404275 2.701920 3.227246 3.374099 2.408779 15 H 2.556789 3.498869 4.065108 4.246383 3.374265 16 H 3.106842 2.789826 2.940669 3.753860 2.702233 11 12 13 14 15 11 H 0.000000 12 C 2.126525 0.000000 13 H 3.055842 1.075744 0.000000 14 C 2.702371 1.386500 2.118675 0.000000 15 H 3.753996 2.127465 2.433877 1.075416 0.000000 16 H 2.552110 2.126346 3.055827 1.074688 1.804095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991268 1.205130 -0.255743 2 6 0 0.992692 -1.203683 -0.255989 3 1 0 1.314476 -2.122407 0.201081 4 1 0 0.826354 1.276888 -1.315253 5 1 0 1.312251 2.123953 0.201665 6 1 0 0.827241 -1.275381 -1.315439 7 6 0 1.426896 0.000714 0.276220 8 1 0 1.823274 0.000818 1.276277 9 1 0 -1.315118 2.122253 -0.201684 10 6 0 -0.992918 1.203864 0.255744 11 1 0 -0.828262 1.275845 1.315314 12 6 0 -1.426904 -0.001124 -0.276253 13 1 0 -1.823235 -0.001498 -1.276326 14 6 0 -0.991041 -1.204914 0.256000 15 1 0 -1.311615 -2.124128 -0.200945 16 1 0 -0.825323 -1.276263 1.315434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6051674 3.9512437 2.4427185 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 231.0598121137 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) = -231.619104667 A.U. after 10 cycles Convg = 0.6436D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002406024 0.000888513 -0.001336451 2 6 -0.002496856 0.000763536 0.001546639 3 1 -0.000256651 0.000162914 0.000468876 4 1 0.000556252 0.000005385 -0.000129988 5 1 -0.000258778 0.000173670 -0.000477843 6 1 0.000583224 -0.000008741 0.000122126 7 6 -0.000238474 0.003009590 -0.000204300 8 1 0.000156402 -0.000018581 -0.000002527 9 1 0.000259974 -0.000177482 -0.000478861 10 6 0.002429223 -0.000872244 -0.001339268 11 1 -0.000574451 -0.000026760 -0.000127990 12 6 0.000249094 -0.003013095 -0.000189271 13 1 -0.000157298 0.000021029 0.000008136 14 6 0.002487901 -0.000766947 0.001550737 15 1 0.000257864 -0.000161593 0.000464237 16 1 -0.000591403 0.000020805 0.000125748 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013095 RMS 0.001082665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002389806 RMS 0.000829136 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04109 0.00391 0.01612 0.01723 0.01741 Eigenvalues --- 0.01989 0.02067 0.02110 0.02203 0.02459 Eigenvalues --- 0.02488 0.02543 0.02748 0.02810 0.02993 Eigenvalues --- 0.03289 0.09743 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18860 0.32369 0.32615 Eigenvalues --- 0.33107 0.33332 0.33639 0.34716 0.35726 Eigenvalues --- 0.36472 0.36485 0.36666 0.43859 0.44259 Eigenvalues --- 0.45391 0.459051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00124 -0.00651 -0.11000 0.21886 0.37768 R6 R7 R8 R9 R10 1 0.10119 0.15557 0.00642 0.00109 0.10956 R11 R12 R13 R14 R15 1 -0.15494 -0.37713 -0.21938 -0.10118 -0.21950 R16 R17 R18 R19 R20 1 0.10115 -0.02919 0.21880 0.02900 -0.10121 R21 R22 R23 R24 R25 1 -0.00003 0.15566 -0.02907 -0.15483 0.02911 R26 R27 R28 R29 R30 1 -0.00653 -0.00127 -0.10999 -0.00003 0.10959 R31 R32 A1 A2 A3 1 0.00641 0.00108 0.02679 0.05686 0.05657 A4 A5 A6 A7 A8 1 -0.02656 -0.05650 -0.05662 -0.00040 0.01024 A9 A10 A11 A12 A13 1 -0.00999 0.02684 0.05654 0.05687 0.01023 A14 A15 A16 A17 A18 1 -0.00037 -0.01001 -0.05654 -0.05663 -0.02650 D1 D2 D3 D4 D5 1 0.11210 0.11453 -0.16051 -0.15807 -0.15958 D6 D7 D8 D9 D10 1 -0.15805 0.11240 0.11393 -0.15800 -0.16043 D11 D12 D13 D14 D15 1 0.11460 0.11217 -0.15970 0.11229 -0.15815 D16 1 0.11383 RFO step: Lambda0=4.954849621D-10 Lambda=-1.08978677D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.02464084 RMS(Int)= 0.00019343 Iteration 2 RMS(Cart)= 0.00012480 RMS(Int)= 0.00003122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 -0.00078 0.00000 -0.00339 -0.00338 2.02744 R2 2.03222 0.00068 0.00000 0.00171 0.00171 2.03393 R3 2.62078 0.00220 0.00000 0.00658 0.00661 2.62739 R4 4.69149 -0.00071 0.00000 -0.09141 -0.09142 4.60008 R5 3.87215 -0.00098 0.00000 -0.08792 -0.08783 3.78431 R6 4.54475 0.00035 0.00000 -0.02462 -0.02461 4.52014 R7 5.10682 -0.00122 0.00000 -0.08832 -0.08833 5.01849 R8 2.03223 0.00067 0.00000 0.00169 0.00169 2.03393 R9 2.03086 -0.00083 0.00000 -0.00344 -0.00343 2.02743 R10 2.62008 0.00239 0.00000 0.00698 0.00701 2.62709 R11 5.10611 -0.00118 0.00000 -0.08820 -0.08820 5.01791 R12 3.87156 -0.00097 0.00000 -0.08798 -0.08789 3.78366 R13 4.69021 -0.00070 0.00000 -0.09060 -0.09061 4.59960 R14 4.54314 0.00040 0.00000 -0.02398 -0.02397 4.51917 R15 4.69026 -0.00070 0.00000 -0.09073 -0.09074 4.59952 R16 4.54443 0.00036 0.00000 -0.02432 -0.02431 4.52012 R17 5.27434 0.00033 0.00000 -0.03873 -0.03878 5.23556 R18 4.69143 -0.00071 0.00000 -0.09127 -0.09128 4.60015 R19 5.27258 0.00035 0.00000 -0.03804 -0.03809 5.23448 R20 4.54342 0.00040 0.00000 -0.02426 -0.02425 4.51917 R21 2.03286 0.00015 0.00000 0.00022 0.00022 2.03309 R22 5.10698 -0.00123 0.00000 -0.08859 -0.08859 5.01839 R23 5.27481 0.00033 0.00000 -0.03930 -0.03934 5.23547 R24 5.10589 -0.00117 0.00000 -0.08789 -0.08789 5.01800 R25 5.27201 0.00036 0.00000 -0.03741 -0.03746 5.23455 R26 2.03222 0.00068 0.00000 0.00171 0.00172 2.03393 R27 2.03089 -0.00080 0.00000 -0.00344 -0.00344 2.02745 R28 2.62077 0.00221 0.00000 0.00659 0.00661 2.62739 R29 2.03286 0.00015 0.00000 0.00023 0.00023 2.03309 R30 2.62010 0.00238 0.00000 0.00697 0.00700 2.62710 R31 2.03224 0.00067 0.00000 0.00168 0.00168 2.03392 R32 2.03087 -0.00084 0.00000 -0.00344 -0.00343 2.02744 A1 1.99116 -0.00027 0.00000 -0.00551 -0.00557 1.98559 A2 2.07642 0.00002 0.00000 -0.00138 -0.00140 2.07502 A3 2.07727 0.00034 0.00000 -0.00140 -0.00145 2.07582 A4 1.99113 -0.00026 0.00000 -0.00552 -0.00558 1.98554 A5 2.07745 0.00034 0.00000 -0.00152 -0.00157 2.07587 A6 2.07668 0.00002 0.00000 -0.00161 -0.00164 2.07504 A7 2.10457 0.00122 0.00000 -0.00221 -0.00219 2.10238 A8 2.06263 -0.00047 0.00000 -0.00017 -0.00019 2.06244 A9 2.06272 -0.00047 0.00000 -0.00019 -0.00022 2.06250 A10 1.99114 -0.00028 0.00000 -0.00549 -0.00555 1.98559 A11 2.07726 0.00034 0.00000 -0.00138 -0.00143 2.07583 A12 2.07640 0.00002 0.00000 -0.00137 -0.00139 2.07501 A13 2.06259 -0.00046 0.00000 -0.00013 -0.00016 2.06243 A14 2.10451 0.00123 0.00000 -0.00217 -0.00215 2.10237 A15 2.06280 -0.00048 0.00000 -0.00026 -0.00029 2.06252 A16 2.07749 0.00034 0.00000 -0.00155 -0.00161 2.07589 A17 2.07665 0.00001 0.00000 -0.00159 -0.00162 2.07503 A18 1.99116 -0.00026 0.00000 -0.00555 -0.00561 1.98555 D1 -0.61555 0.00077 0.00000 -0.01503 -0.01506 -0.63062 D2 2.87700 -0.00003 0.00000 -0.00685 -0.00686 2.87014 D3 3.09854 0.00069 0.00000 0.00234 0.00232 3.10086 D4 0.30791 -0.00011 0.00000 0.01052 0.01052 0.31843 D5 -3.09840 -0.00070 0.00000 -0.00271 -0.00270 -3.10110 D6 -0.30779 0.00010 0.00000 -0.01089 -0.01089 -0.31868 D7 0.61495 -0.00080 0.00000 0.01537 0.01540 0.63035 D8 -2.87762 0.00000 0.00000 0.00720 0.00721 -2.87041 D9 0.30789 -0.00011 0.00000 0.01055 0.01056 0.31845 D10 3.09851 0.00068 0.00000 0.00238 0.00237 3.10088 D11 2.87686 -0.00002 0.00000 -0.00672 -0.00672 2.87014 D12 -0.61570 0.00077 0.00000 -0.01488 -0.01491 -0.63062 D13 -3.09854 -0.00070 0.00000 -0.00259 -0.00257 -3.10111 D14 0.61472 -0.00079 0.00000 0.01558 0.01561 0.63033 D15 -0.30796 0.00010 0.00000 -0.01073 -0.01074 -0.31870 D16 -2.87789 0.00000 0.00000 0.00743 0.00744 -2.87044 Item Value Threshold Converged? Maximum Force 0.002390 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.067887 0.001800 NO RMS Displacement 0.024695 0.001200 NO Predicted change in Energy=-5.538334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041568 0.090269 0.001183 2 6 0 -0.041057 0.090768 2.414744 3 1 0 0.518265 0.067846 3.334022 4 1 0 -1.012550 -0.360217 -0.071756 5 1 0 0.517483 0.067180 -0.918255 6 1 0 -1.012113 -0.359467 2.488171 7 6 0 0.644877 0.015076 1.207924 8 1 0 1.698095 0.234656 1.207654 9 1 0 -1.199320 2.024227 -0.918064 10 6 0 -0.639833 2.001388 0.001119 11 1 0 0.331116 2.451865 -0.072402 12 6 0 -1.325704 2.076918 1.208164 13 1 0 -2.378919 1.857328 1.208451 14 6 0 -0.639174 2.001573 2.414672 15 1 0 -1.198030 2.024762 3.334224 16 1 0 0.331923 2.451822 2.487475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.413561 0.000000 3 H 3.379605 1.076308 0.000000 4 H 1.072875 2.707372 3.758451 0.000000 5 H 1.076307 3.379557 4.252277 1.800063 0.000000 6 H 2.707273 1.072872 1.800033 2.559926 3.758381 7 C 1.390354 1.390197 2.130518 2.127319 2.130630 8 H 2.121992 2.121891 2.437471 3.055873 2.437496 9 H 2.434255 4.023363 4.985756 2.537064 2.603353 10 C 2.002573 3.136015 4.023433 2.391946 2.434295 11 H 2.391954 3.449520 4.162006 3.116607 2.537109 12 C 2.655670 2.655362 3.457725 2.770539 3.458040 13 H 3.169102 3.168829 4.014221 2.902309 4.014555 14 C 3.136104 2.002229 2.433961 3.449606 4.023449 15 H 4.023535 2.434002 2.602919 4.162118 4.985849 16 H 3.449359 2.391440 2.536673 4.032968 4.161724 6 7 8 9 10 6 H 0.000000 7 C 2.127188 0.000000 8 H 3.055804 1.075865 0.000000 9 H 4.161668 3.457973 4.014506 0.000000 10 C 3.449298 2.655615 3.169066 1.076311 0.000000 11 H 4.032913 2.770491 2.902273 1.800071 1.072882 12 C 2.769970 2.852084 3.540804 2.130633 1.390352 13 H 2.901728 3.540796 4.388065 2.437494 2.121986 14 C 2.391443 2.655409 3.168867 3.379558 2.413553 15 H 2.536715 3.457788 4.014265 4.252289 3.379604 16 H 3.116053 2.770004 2.901757 3.758356 2.707243 11 12 13 14 15 11 H 0.000000 12 C 2.127318 0.000000 13 H 3.055871 1.075864 0.000000 14 C 2.707354 1.390202 2.121907 0.000000 15 H 3.758431 2.130529 2.437508 1.076305 0.000000 16 H 2.559877 2.127185 3.055813 1.072873 1.800034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968442 1.206167 -0.257542 2 6 0 0.966580 -1.207393 -0.257529 3 1 0 1.284075 -2.127028 0.202805 4 1 0 0.830660 1.279505 -1.319003 5 1 0 1.287240 2.125249 0.202996 6 1 0 0.828442 -1.280420 -1.318961 7 6 0 1.397827 -0.001032 0.282257 8 1 0 1.774792 -0.001316 1.289918 9 1 0 -1.284265 2.126999 -0.202967 10 6 0 -0.966751 1.207459 0.257552 11 1 0 -0.828876 1.280580 1.319022 12 6 0 -1.397829 0.000873 -0.282266 13 1 0 -1.774784 0.001140 -1.289931 14 6 0 -0.968270 -1.206094 0.257522 15 1 0 -1.287048 -2.125289 -0.202798 16 1 0 -0.830226 -1.279296 1.318955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800672 4.1007265 2.4974259 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 232.3817014158 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) = -231.619104549 A.U. after 11 cycles Convg = 0.8614D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003637408 0.000471395 0.000646242 2 6 0.003555670 0.000431743 -0.000516130 3 1 0.000114430 -0.000656616 -0.000206043 4 1 -0.001296477 0.000134616 0.000019377 5 1 0.000112232 -0.000657287 0.000206490 6 1 -0.001290127 0.000109252 -0.000016643 7 6 0.000871326 -0.003102627 -0.000125333 8 1 -0.000039543 -0.000120734 -0.000000230 9 1 -0.000111246 0.000659625 0.000208908 10 6 -0.003634808 -0.000465807 0.000636211 11 1 0.001291931 -0.000137068 0.000018435 12 6 -0.000868466 0.003101769 -0.000124927 13 1 0.000039073 0.000121145 0.000002017 14 6 -0.003555370 -0.000433930 -0.000526716 15 1 -0.000115254 0.000653659 -0.000205083 16 1 0.001289221 -0.000109137 -0.000016575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637408 RMS 0.001318274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001802562 RMS 0.000824829 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04102 0.00258 0.01611 0.01728 0.01745 Eigenvalues --- 0.02012 0.02067 0.02112 0.02205 0.02467 Eigenvalues --- 0.02518 0.02566 0.02782 0.02850 0.03141 Eigenvalues --- 0.03958 0.09833 0.12999 0.13492 0.14130 Eigenvalues --- 0.14720 0.14854 0.15293 0.15322 0.15480 Eigenvalues --- 0.15618 0.15893 0.18969 0.32312 0.32429 Eigenvalues --- 0.32738 0.32922 0.33559 0.34657 0.35649 Eigenvalues --- 0.36477 0.36485 0.36714 0.43874 0.44646 Eigenvalues --- 0.45293 0.458731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00143 0.00654 0.11020 -0.21932 -0.37707 R6 R7 R8 R9 R10 1 -0.10167 -0.15472 -0.00645 -0.00127 -0.10980 R11 R12 R13 R14 R15 1 0.15487 0.37755 0.22082 0.10228 0.22095 R16 R17 R18 R19 R20 1 -0.10164 0.02886 -0.21926 -0.02815 0.10229 R21 R22 R23 R24 R25 1 0.00003 -0.15482 0.02873 0.15475 -0.02827 R26 R27 R28 R29 R30 1 0.00655 0.00147 0.11019 0.00003 -0.10982 R31 R32 A1 A2 A3 1 -0.00644 -0.00127 -0.02798 -0.05782 -0.05827 A4 A5 A6 A7 A8 1 0.02787 0.05828 0.05767 0.00046 -0.01011 A9 A10 A11 A12 A13 1 0.00983 -0.02802 -0.05823 -0.05782 -0.01010 A14 A15 A16 A17 A18 1 0.00043 0.00984 0.05833 0.05768 0.02782 D1 D2 D3 D4 D5 1 -0.11150 -0.11403 0.15962 0.15710 0.15866 D6 D7 D8 D9 D10 1 0.15718 -0.11202 -0.11350 0.15703 0.15956 D11 D12 D13 D14 D15 1 -0.11411 -0.11158 0.15876 -0.11192 0.15728 D16 1 -0.11340 RFO step: Lambda0=1.132251014D-08 Lambda=-5.01161383D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01487470 RMS(Int)= 0.00009986 Iteration 2 RMS(Cart)= 0.00008074 RMS(Int)= 0.00003806 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02744 0.00180 0.00000 0.00369 0.00370 2.03114 R2 2.03393 -0.00067 0.00000 -0.00103 -0.00102 2.03291 R3 2.62739 -0.00138 0.00000 -0.00109 -0.00106 2.62633 R4 4.60008 0.00097 0.00000 0.02498 0.02496 4.62503 R5 3.78431 0.00042 0.00000 0.00661 0.00680 3.79111 R6 4.52014 -0.00105 0.00000 -0.03338 -0.03341 4.48673 R7 5.01849 0.00158 0.00000 0.03155 0.03150 5.04999 R8 2.03393 -0.00067 0.00000 -0.00102 -0.00101 2.03292 R9 2.02743 0.00178 0.00000 0.00367 0.00369 2.03112 R10 2.62709 -0.00125 0.00000 -0.00095 -0.00092 2.62618 R11 5.01791 0.00161 0.00000 0.03174 0.03170 5.04960 R12 3.78366 0.00042 0.00000 0.00708 0.00726 3.79093 R13 4.59960 0.00096 0.00000 0.02499 0.02497 4.62457 R14 4.51917 -0.00101 0.00000 -0.03236 -0.03239 4.48678 R15 4.59952 0.00096 0.00000 0.02509 0.02506 4.62458 R16 4.52012 -0.00105 0.00000 -0.03329 -0.03333 4.48680 R17 5.23556 -0.00034 0.00000 -0.00414 -0.00414 5.23142 R18 4.60015 0.00097 0.00000 0.02489 0.02487 4.62502 R19 5.23448 -0.00033 0.00000 -0.00383 -0.00383 5.23065 R20 4.51917 -0.00101 0.00000 -0.03244 -0.03247 4.48670 R21 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R22 5.01839 0.00159 0.00000 0.03165 0.03160 5.04999 R23 5.23547 -0.00034 0.00000 -0.00413 -0.00413 5.23133 R24 5.01800 0.00160 0.00000 0.03165 0.03161 5.04960 R25 5.23455 -0.00033 0.00000 -0.00382 -0.00382 5.23073 R26 2.03393 -0.00068 0.00000 -0.00104 -0.00102 2.03291 R27 2.02745 0.00180 0.00000 0.00367 0.00369 2.03114 R28 2.62739 -0.00137 0.00000 -0.00108 -0.00105 2.62633 R29 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R30 2.62710 -0.00125 0.00000 -0.00096 -0.00093 2.62617 R31 2.03392 -0.00066 0.00000 -0.00101 -0.00100 2.03292 R32 2.02744 0.00178 0.00000 0.00367 0.00369 2.03112 A1 1.98559 0.00000 0.00000 -0.00040 -0.00040 1.98519 A2 2.07502 -0.00020 0.00000 -0.00159 -0.00160 2.07342 A3 2.07582 0.00001 0.00000 0.00079 0.00078 2.07660 A4 1.98554 0.00000 0.00000 -0.00038 -0.00038 1.98516 A5 2.07587 0.00001 0.00000 0.00082 0.00080 2.07668 A6 2.07504 -0.00020 0.00000 -0.00155 -0.00157 2.07347 A7 2.10238 -0.00085 0.00000 -0.00164 -0.00165 2.10073 A8 2.06244 0.00034 0.00000 0.00050 0.00050 2.06294 A9 2.06250 0.00033 0.00000 0.00054 0.00054 2.06304 A10 1.98559 0.00000 0.00000 -0.00040 -0.00039 1.98519 A11 2.07583 0.00002 0.00000 0.00080 0.00079 2.07662 A12 2.07501 -0.00020 0.00000 -0.00158 -0.00159 2.07342 A13 2.06243 0.00034 0.00000 0.00051 0.00051 2.06294 A14 2.10237 -0.00084 0.00000 -0.00163 -0.00163 2.10073 A15 2.06252 0.00033 0.00000 0.00052 0.00052 2.06304 A16 2.07589 0.00001 0.00000 0.00080 0.00079 2.07667 A17 2.07503 -0.00020 0.00000 -0.00155 -0.00156 2.07346 A18 1.98555 0.00000 0.00000 -0.00039 -0.00039 1.98516 D1 -0.63062 -0.00066 0.00000 -0.00455 -0.00458 -0.63520 D2 2.87014 -0.00020 0.00000 -0.00282 -0.00284 2.86730 D3 3.10086 -0.00032 0.00000 -0.00224 -0.00223 3.09863 D4 0.31843 0.00014 0.00000 -0.00051 -0.00049 0.31794 D5 -3.10110 0.00031 0.00000 0.00245 0.00244 -3.09866 D6 -0.31868 -0.00015 0.00000 0.00071 0.00069 -0.31799 D7 0.63035 0.00065 0.00000 0.00460 0.00464 0.63499 D8 -2.87041 0.00019 0.00000 0.00286 0.00288 -2.86753 D9 0.31845 0.00014 0.00000 -0.00051 -0.00049 0.31796 D10 3.10088 -0.00032 0.00000 -0.00224 -0.00223 3.09865 D11 2.87014 -0.00020 0.00000 -0.00277 -0.00280 2.86734 D12 -0.63062 -0.00066 0.00000 -0.00450 -0.00454 -0.63515 D13 -3.10111 0.00031 0.00000 0.00247 0.00246 -3.09865 D14 0.63033 0.00065 0.00000 0.00467 0.00470 0.63504 D15 -0.31870 -0.00015 0.00000 0.00074 0.00072 -0.31798 D16 -2.87044 0.00019 0.00000 0.00294 0.00296 -2.86748 Item Value Threshold Converged? Maximum Force 0.001803 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.046904 0.001800 NO RMS Displacement 0.014865 0.001200 NO Predicted change in Energy=-2.532188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029022 0.092409 0.002218 2 6 0 -0.028675 0.092695 2.413732 3 1 0 0.528592 0.063092 3.333445 4 1 0 -1.007160 -0.347282 -0.069815 5 1 0 0.528076 0.062606 -0.917584 6 1 0 -1.006869 -0.346783 2.486122 7 6 0 0.656755 0.005895 1.207933 8 1 0 1.713066 0.209853 1.207720 9 1 0 -1.209931 2.028847 -0.917418 10 6 0 -0.652390 1.999272 0.002121 11 1 0 0.325731 2.438903 -0.070501 12 6 0 -1.337571 2.086104 1.208155 13 1 0 -2.393882 1.882149 1.208521 14 6 0 -0.651542 1.999620 2.413636 15 1 0 -1.208355 2.029454 3.333616 16 1 0 0.326669 2.439159 2.485425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.411514 0.000000 3 H 3.377701 1.075776 0.000000 4 H 1.074835 2.705369 3.756210 0.000000 5 H 1.075770 3.377654 4.251029 1.801019 0.000000 6 H 2.705338 1.074823 1.800998 2.555937 3.756178 7 C 1.389792 1.389713 2.130140 2.127436 2.130164 8 H 2.121767 2.121757 2.437873 3.056488 2.437786 9 H 2.447462 4.029965 4.995647 2.530917 2.624266 10 C 2.006169 3.136865 4.030040 2.374311 2.447454 11 H 2.374273 3.435362 4.156017 3.088596 2.530866 12 C 2.672341 2.672135 3.477355 2.768348 3.477636 13 H 3.201703 3.201388 4.045383 2.920189 4.045849 14 C 3.136865 2.006072 2.447224 3.435395 4.029956 15 H 4.030035 2.447216 2.623655 4.156043 4.995637 16 H 3.435122 2.374300 2.530930 4.009065 4.155603 6 7 8 9 10 6 H 0.000000 7 C 2.127391 0.000000 8 H 3.056502 1.075821 0.000000 9 H 4.155592 3.477639 4.045845 0.000000 10 C 3.435097 2.672339 3.201698 1.075769 0.000000 11 H 4.009014 2.768303 2.920139 1.801019 1.074835 12 C 2.767942 2.881772 3.581439 2.130172 1.389795 13 H 2.919625 3.581441 4.434365 2.437802 2.121771 14 C 2.374262 2.672134 3.201386 3.377658 2.411515 15 H 2.530878 3.477349 4.045378 4.251035 3.377701 16 H 3.088656 2.767981 2.919663 3.756173 2.705338 11 12 13 14 15 11 H 0.000000 12 C 2.127440 0.000000 13 H 3.056496 1.075821 0.000000 14 C 2.705359 1.389712 2.121756 0.000000 15 H 3.756206 2.130138 2.437869 1.075776 0.000000 16 H 2.555926 2.127383 3.056492 1.074823 1.800995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969676 1.205759 -0.256886 2 6 0 0.969480 -1.205755 -0.257112 3 1 0 1.297302 -2.125613 0.194207 4 1 0 0.806786 1.278097 -1.316842 5 1 0 1.297682 2.125416 0.194694 6 1 0 0.806374 -1.277840 -1.317039 7 6 0 1.415122 -0.000130 0.271254 8 1 0 1.818358 -0.000219 1.268647 9 1 0 -1.297537 2.125513 -0.194679 10 6 0 -0.969590 1.205828 0.256884 11 1 0 -0.806651 1.278145 1.316833 12 6 0 -1.415123 -0.000032 -0.271256 13 1 0 -1.818362 -0.000096 -1.268647 14 6 0 -0.969565 -1.205687 0.257113 15 1 0 -1.297442 -2.125522 -0.194212 16 1 0 -0.806508 -1.277781 1.317047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991203 4.0565347 2.4790405 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 232.0568287677 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) = -231.619249120 A.U. after 10 cycles Convg = 0.5836D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001432289 -0.001515892 -0.000094850 2 6 -0.001425721 -0.001517275 0.000155375 3 1 0.000140717 -0.000031357 0.000176737 4 1 0.000648128 -0.000507801 -0.000035871 5 1 0.000136794 -0.000023997 -0.000182939 6 1 0.000641680 -0.000512668 0.000033278 7 6 -0.000024349 0.000837112 -0.000057236 8 1 0.000027932 0.000065944 0.000006031 9 1 -0.000137597 0.000023656 -0.000182827 10 6 0.001432762 0.001513027 -0.000092485 11 1 -0.000649544 0.000510973 -0.000035663 12 6 0.000024677 -0.000837214 -0.000060965 13 1 -0.000028143 -0.000066171 0.000005365 14 6 0.001425454 0.001520483 0.000155402 15 1 -0.000140759 0.000031771 0.000176612 16 1 -0.000639744 0.000509410 0.000034034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520483 RMS 0.000673531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000926932 RMS 0.000377223 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04097 0.00795 0.01610 0.01726 0.01742 Eigenvalues --- 0.02020 0.02069 0.02112 0.02209 0.02469 Eigenvalues --- 0.02541 0.02569 0.02787 0.02853 0.03155 Eigenvalues --- 0.05366 0.09606 0.13050 0.13461 0.14103 Eigenvalues --- 0.14627 0.14785 0.15217 0.15317 0.15449 Eigenvalues --- 0.15609 0.15849 0.18944 0.32251 0.32484 Eigenvalues --- 0.32950 0.33181 0.33566 0.34656 0.35686 Eigenvalues --- 0.36485 0.36487 0.37599 0.43835 0.45291 Eigenvalues --- 0.45354 0.458501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00128 0.00642 0.11008 -0.21889 -0.37765 R6 R7 R8 R9 R10 1 -0.10124 -0.15491 -0.00631 -0.00122 -0.10966 R11 R12 R13 R14 R15 1 0.15506 0.37820 0.22052 0.10202 0.22064 R16 R17 R18 R19 R20 1 -0.10122 0.02878 -0.21884 -0.02804 0.10203 R21 R22 R23 R24 R25 1 0.00003 -0.15501 0.02865 0.15494 -0.02817 R26 R27 R28 R29 R30 1 0.00644 0.00132 0.11007 0.00003 -0.10969 R31 R32 A1 A2 A3 1 -0.00630 -0.00122 -0.02857 -0.05828 -0.05775 A4 A5 A6 A7 A8 1 0.02844 0.05772 0.05812 0.00044 -0.01009 A9 A10 A11 A12 A13 1 0.00984 -0.02861 -0.05771 -0.05828 -0.01008 A14 A15 A16 A17 A18 1 0.00041 0.00986 0.05777 0.05813 0.02839 D1 D2 D3 D4 D5 1 -0.11110 -0.11368 0.15987 0.15729 0.15881 D6 D7 D8 D9 D10 1 0.15735 -0.11166 -0.11312 0.15723 0.15980 D11 D12 D13 D14 D15 1 -0.11375 -0.11118 0.15890 -0.11156 0.15744 D16 1 -0.11302 RFO step: Lambda0=1.434438332D-11 Lambda=-1.58725879D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00752957 RMS(Int)= 0.00002457 Iteration 2 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02965 R2 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R3 2.62633 0.00041 0.00000 -0.00079 -0.00079 2.62554 R4 4.62503 -0.00008 0.00000 0.02325 0.02325 4.64828 R5 3.79111 0.00021 0.00000 0.03068 0.03069 3.82180 R6 4.48673 0.00086 0.00000 0.03632 0.03631 4.52304 R7 5.04999 -0.00046 0.00000 0.01039 0.01037 5.06037 R8 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R9 2.03112 -0.00092 0.00000 -0.00148 -0.00148 2.02964 R10 2.62618 0.00045 0.00000 -0.00080 -0.00080 2.62538 R11 5.04960 -0.00044 0.00000 0.01042 0.01041 5.06002 R12 3.79093 0.00021 0.00000 0.03050 0.03051 3.82144 R13 4.62457 -0.00008 0.00000 0.02326 0.02326 4.64783 R14 4.48678 0.00086 0.00000 0.03578 0.03577 4.52255 R15 4.62458 -0.00008 0.00000 0.02323 0.02323 4.64782 R16 4.48680 0.00086 0.00000 0.03624 0.03623 4.52303 R17 5.23142 0.00028 0.00000 0.01753 0.01755 5.24897 R18 4.62502 -0.00008 0.00000 0.02327 0.02327 4.64829 R19 5.23065 0.00029 0.00000 0.01757 0.01759 5.24824 R20 4.48670 0.00086 0.00000 0.03587 0.03586 4.52256 R21 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R22 5.04999 -0.00046 0.00000 0.01039 0.01038 5.06037 R23 5.23133 0.00028 0.00000 0.01764 0.01766 5.24899 R24 5.04960 -0.00044 0.00000 0.01041 0.01040 5.06000 R25 5.23073 0.00029 0.00000 0.01745 0.01747 5.24819 R26 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R27 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02965 R28 2.62633 0.00040 0.00000 -0.00079 -0.00079 2.62554 R29 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R30 2.62617 0.00045 0.00000 -0.00080 -0.00080 2.62538 R31 2.03292 0.00027 0.00000 0.00032 0.00032 2.03324 R32 2.03112 -0.00092 0.00000 -0.00149 -0.00149 2.02964 A1 1.98519 0.00005 0.00000 0.00152 0.00151 1.98670 A2 2.07342 0.00007 0.00000 0.00143 0.00141 2.07483 A3 2.07660 -0.00006 0.00000 0.00030 0.00030 2.07691 A4 1.98516 0.00006 0.00000 0.00152 0.00151 1.98668 A5 2.07668 -0.00006 0.00000 0.00029 0.00029 2.07697 A6 2.07347 0.00006 0.00000 0.00141 0.00140 2.07487 A7 2.10073 0.00016 0.00000 0.00342 0.00339 2.10412 A8 2.06294 -0.00003 0.00000 -0.00026 -0.00026 2.06268 A9 2.06304 -0.00005 0.00000 -0.00028 -0.00028 2.06276 A10 1.98519 0.00005 0.00000 0.00151 0.00150 1.98670 A11 2.07662 -0.00006 0.00000 0.00029 0.00029 2.07691 A12 2.07342 0.00007 0.00000 0.00143 0.00142 2.07484 A13 2.06294 -0.00003 0.00000 -0.00026 -0.00026 2.06268 A14 2.10073 0.00016 0.00000 0.00342 0.00339 2.10412 A15 2.06304 -0.00005 0.00000 -0.00028 -0.00028 2.06276 A16 2.07667 -0.00006 0.00000 0.00030 0.00030 2.07698 A17 2.07346 0.00006 0.00000 0.00140 0.00139 2.07485 A18 1.98516 0.00006 0.00000 0.00152 0.00152 1.98668 D1 -0.63520 0.00032 0.00000 0.01192 0.01193 -0.62327 D2 2.86730 0.00008 0.00000 0.00312 0.00313 2.87042 D3 3.09863 0.00020 0.00000 0.00555 0.00555 3.10419 D4 0.31794 -0.00004 0.00000 -0.00325 -0.00325 0.31469 D5 -3.09866 -0.00021 0.00000 -0.00560 -0.00560 -3.10426 D6 -0.31799 0.00004 0.00000 0.00320 0.00321 -0.31479 D7 0.63499 -0.00033 0.00000 -0.01192 -0.01193 0.62306 D8 -2.86753 -0.00009 0.00000 -0.00312 -0.00312 -2.87065 D9 0.31796 -0.00004 0.00000 -0.00327 -0.00327 0.31468 D10 3.09865 0.00020 0.00000 0.00552 0.00552 3.10417 D11 2.86734 0.00008 0.00000 0.00307 0.00307 2.87042 D12 -0.63515 0.00032 0.00000 0.01186 0.01187 -0.62328 D13 -3.09865 -0.00021 0.00000 -0.00563 -0.00563 -3.10428 D14 0.63504 -0.00033 0.00000 -0.01198 -0.01199 0.62305 D15 -0.31798 0.00004 0.00000 0.00316 0.00317 -0.31481 D16 -2.86748 -0.00009 0.00000 -0.00318 -0.00319 -2.87066 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.019793 0.001800 NO RMS Displacement 0.007531 0.001200 NO Predicted change in Energy=-8.030421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030103 0.083523 0.001425 2 6 0 -0.029652 0.083889 2.414549 3 1 0 0.528934 0.055742 3.333708 4 1 0 -1.006710 -0.357702 -0.070224 5 1 0 0.528233 0.055159 -0.917880 6 1 0 -1.006312 -0.357129 2.486651 7 6 0 0.654498 0.005716 1.207919 8 1 0 1.709894 0.214610 1.207665 9 1 0 -1.210086 2.036278 -0.917719 10 6 0 -0.651303 2.008164 0.001323 11 1 0 0.325267 2.449377 -0.070926 12 6 0 -1.335316 2.086284 1.208133 13 1 0 -2.390711 1.877389 1.208450 14 6 0 -0.650573 2.008420 2.414446 15 1 0 -1.208695 2.036824 3.333877 16 1 0 0.326125 2.449450 2.485929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.413124 0.000000 3 H 3.378965 1.075948 0.000000 4 H 1.074046 2.706241 3.757112 0.000000 5 H 1.075948 3.378927 4.251588 1.801395 0.000000 6 H 2.706198 1.074039 1.801374 2.556875 3.757079 7 C 1.389374 1.389291 2.130081 2.127283 2.130120 8 H 2.121270 2.121244 2.437204 3.056219 2.437148 9 H 2.459764 4.038472 5.002134 2.547695 2.635637 10 C 2.022408 3.148483 4.038527 2.393482 2.459770 11 H 2.393489 3.449506 4.166834 3.107066 2.547705 12 C 2.677831 2.677645 3.480891 2.777633 3.481122 13 H 3.201146 3.200925 4.044681 2.923371 4.045001 14 C 3.148473 2.022217 2.459518 3.449485 4.038466 15 H 4.038527 2.459525 2.635155 4.166828 5.002134 16 H 3.449241 2.393230 2.547489 4.023738 4.166460 6 7 8 9 10 6 H 0.000000 7 C 2.127229 0.000000 8 H 3.056218 1.075870 0.000000 9 H 4.166491 3.481119 4.044998 0.000000 10 C 3.449275 2.677833 3.201147 1.075949 0.000000 11 H 4.023777 2.777646 2.923383 1.801393 1.074047 12 C 2.777250 2.878910 3.574418 2.130124 1.389376 13 H 2.922914 3.574417 4.424906 2.437153 2.121273 14 C 2.393237 2.677637 3.200918 3.378927 2.413123 15 H 2.547501 3.480889 4.044675 4.251596 3.378967 16 H 3.106810 2.777224 2.922889 3.757056 2.706171 11 12 13 14 15 11 H 0.000000 12 C 2.127291 0.000000 13 H 3.056225 1.075870 0.000000 14 C 2.706249 1.389290 2.121244 0.000000 15 H 3.757116 2.130086 2.437216 1.075946 0.000000 16 H 2.556855 2.127213 3.056207 1.074037 1.801373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978041 1.206630 0.256638 2 6 0 -0.978029 -1.206494 0.256725 3 1 0 -1.302633 -2.125771 -0.198494 4 1 0 -0.823764 1.278567 1.317109 5 1 0 -1.302653 2.125817 -0.198760 6 1 0 -0.823551 -1.278308 1.317169 7 6 0 -1.412368 -0.000002 -0.277927 8 1 0 -1.804830 -0.000015 -1.279661 9 1 0 1.302832 2.125708 0.198767 10 6 0 0.978149 1.206548 -0.256637 11 1 0 0.823885 1.278509 -1.317110 12 6 0 1.412370 -0.000124 0.277929 13 1 0 1.804831 -0.000174 1.279663 14 6 0 0.977919 -1.206575 -0.256726 15 1 0 1.302450 -2.125888 0.198470 16 1 0 0.823429 -1.278346 -1.317167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886821 4.0301201 2.4696867 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 231.7017659295 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) = -231.619320984 A.U. after 12 cycles Convg = 0.4396D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099730 0.000157658 0.000283957 2 6 0.000069842 0.000147136 -0.000218922 3 1 -0.000002340 0.000080981 0.000027325 4 1 -0.000130232 -0.000033484 -0.000010556 5 1 -0.000006953 0.000084975 -0.000028648 6 1 -0.000129179 -0.000048279 0.000009410 7 6 0.000002690 -0.000143684 -0.000066665 8 1 -0.000020389 0.000035946 0.000003832 9 1 0.000006662 -0.000084554 -0.000027798 10 6 -0.000100289 -0.000157920 0.000284141 11 1 0.000129501 0.000032762 -0.000009547 12 6 -0.000002320 0.000142642 -0.000068280 13 1 0.000019990 -0.000035903 0.000003440 14 6 -0.000069283 -0.000145766 -0.000220855 15 1 0.000001632 -0.000081612 0.000027835 16 1 0.000130940 0.000049102 0.000011333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284141 RMS 0.000106037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203026 RMS 0.000074636 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04104 0.00901 0.01611 0.01725 0.01743 Eigenvalues --- 0.02042 0.02068 0.02111 0.02206 0.02462 Eigenvalues --- 0.02548 0.02560 0.02772 0.02838 0.03169 Eigenvalues --- 0.05368 0.09750 0.13068 0.13500 0.14139 Eigenvalues --- 0.14691 0.14845 0.15261 0.15320 0.15479 Eigenvalues --- 0.15622 0.15875 0.19019 0.32295 0.32501 Eigenvalues --- 0.32924 0.33144 0.33630 0.34672 0.35685 Eigenvalues --- 0.36485 0.36487 0.37600 0.43864 0.45353 Eigenvalues --- 0.45418 0.458971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00130 -0.00652 -0.11007 0.21975 0.37788 R6 R7 R8 R9 R10 1 0.10169 0.15518 0.00637 0.00122 0.10967 R11 R12 R13 R14 R15 1 -0.15438 -0.37705 -0.21972 -0.10169 -0.21985 R16 R17 R18 R19 R20 1 0.10166 -0.02875 0.21970 0.02856 -0.10171 R21 R22 R23 R24 R25 1 -0.00003 0.15527 -0.02862 -0.15426 0.02868 R26 R27 R28 R29 R30 1 -0.00653 -0.00134 -0.11006 -0.00003 0.10970 R31 R32 A1 A2 A3 1 0.00636 0.00122 0.02785 0.05770 0.05767 A4 A5 A6 A7 A8 1 -0.02772 -0.05760 -0.05752 -0.00030 0.01019 A9 A10 A11 A12 A13 1 -0.00999 0.02790 0.05763 0.05770 0.01018 A14 A15 A16 A17 A18 1 -0.00027 -0.01000 -0.05765 -0.05753 -0.02766 D1 D2 D3 D4 D5 1 0.11180 0.11405 -0.15986 -0.15762 -0.15920 D6 D7 D8 D9 D10 1 -0.15748 0.11180 0.11352 -0.15755 -0.15980 D11 D12 D13 D14 D15 1 0.11413 0.11188 -0.15930 0.11169 -0.15757 D16 1 0.11342 RFO step: Lambda0=2.951051060D-09 Lambda=-3.27852458D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116764 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 0.00015 0.00000 0.00040 0.00040 2.03005 R2 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R3 2.62554 -0.00020 0.00000 -0.00025 -0.00025 2.62528 R4 4.64828 -0.00006 0.00000 -0.00492 -0.00492 4.64336 R5 3.82180 0.00000 0.00000 -0.00313 -0.00313 3.81867 R6 4.52304 0.00001 0.00000 -0.00184 -0.00184 4.52120 R7 5.06037 0.00001 0.00000 -0.00147 -0.00147 5.05889 R8 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R9 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R10 2.62538 -0.00014 0.00000 -0.00018 -0.00019 2.62519 R11 5.06002 0.00002 0.00000 -0.00130 -0.00130 5.05872 R12 3.82144 0.00000 0.00000 -0.00291 -0.00291 3.81853 R13 4.64783 -0.00006 0.00000 -0.00468 -0.00468 4.64315 R14 4.52255 0.00002 0.00000 -0.00159 -0.00159 4.52096 R15 4.64782 -0.00006 0.00000 -0.00466 -0.00466 4.64316 R16 4.52303 0.00001 0.00000 -0.00183 -0.00183 4.52119 R17 5.24897 -0.00006 0.00000 -0.00089 -0.00089 5.24807 R18 4.64829 -0.00006 0.00000 -0.00494 -0.00494 4.64335 R19 5.24824 -0.00005 0.00000 -0.00060 -0.00060 5.24764 R20 4.52256 0.00002 0.00000 -0.00159 -0.00159 4.52097 R21 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R22 5.06037 0.00001 0.00000 -0.00147 -0.00147 5.05890 R23 5.24899 -0.00006 0.00000 -0.00091 -0.00091 5.24808 R24 5.06000 0.00002 0.00000 -0.00129 -0.00129 5.05871 R25 5.24819 -0.00005 0.00000 -0.00057 -0.00057 5.24762 R26 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R27 2.02965 0.00015 0.00000 0.00040 0.00040 2.03005 R28 2.62554 -0.00020 0.00000 -0.00026 -0.00026 2.62528 R29 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R30 2.62538 -0.00014 0.00000 -0.00018 -0.00018 2.62520 R31 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R32 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 A1 1.98670 -0.00002 0.00000 -0.00005 -0.00005 1.98666 A2 2.07483 0.00002 0.00000 0.00000 0.00000 2.07483 A3 2.07691 0.00001 0.00000 0.00012 0.00012 2.07702 A4 1.98668 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A5 2.07697 0.00000 0.00000 0.00010 0.00010 2.07707 A6 2.07487 0.00002 0.00000 -0.00002 -0.00002 2.07485 A7 2.10412 -0.00016 0.00000 -0.00114 -0.00115 2.10298 A8 2.06268 0.00007 0.00000 0.00017 0.00017 2.06285 A9 2.06276 0.00006 0.00000 0.00014 0.00014 2.06289 A10 1.98670 -0.00002 0.00000 -0.00004 -0.00004 1.98666 A11 2.07691 0.00001 0.00000 0.00012 0.00012 2.07702 A12 2.07484 0.00002 0.00000 0.00000 0.00000 2.07483 A13 2.06268 0.00007 0.00000 0.00017 0.00017 2.06285 A14 2.10412 -0.00016 0.00000 -0.00114 -0.00114 2.10298 A15 2.06276 0.00006 0.00000 0.00014 0.00014 2.06290 A16 2.07698 0.00000 0.00000 0.00009 0.00009 2.07707 A17 2.07485 0.00002 0.00000 0.00000 0.00000 2.07485 A18 1.98668 -0.00001 0.00000 -0.00003 -0.00003 1.98666 D1 -0.62327 -0.00007 0.00000 -0.00180 -0.00180 -0.62507 D2 2.87042 0.00003 0.00000 0.00081 0.00081 2.87123 D3 3.10419 -0.00009 0.00000 -0.00193 -0.00193 3.10226 D4 0.31469 0.00001 0.00000 0.00068 0.00068 0.31537 D5 -3.10426 0.00008 0.00000 0.00196 0.00196 -3.10230 D6 -0.31479 -0.00002 0.00000 -0.00064 -0.00064 -0.31543 D7 0.62306 0.00006 0.00000 0.00187 0.00187 0.62493 D8 -2.87065 -0.00003 0.00000 -0.00073 -0.00073 -2.87138 D9 0.31468 0.00001 0.00000 0.00069 0.00069 0.31538 D10 3.10417 -0.00009 0.00000 -0.00191 -0.00191 3.10226 D11 2.87042 0.00003 0.00000 0.00081 0.00081 2.87123 D12 -0.62328 -0.00007 0.00000 -0.00179 -0.00179 -0.62508 D13 -3.10428 0.00008 0.00000 0.00198 0.00198 -3.10231 D14 0.62305 0.00006 0.00000 0.00187 0.00187 0.62492 D15 -0.31481 -0.00002 0.00000 -0.00062 -0.00062 -0.31543 D16 -2.87066 -0.00003 0.00000 -0.00073 -0.00073 -2.87139 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.003543 0.001800 NO RMS Displacement 0.001168 0.001200 YES Predicted change in Energy=-1.637401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030594 0.084232 0.001931 2 6 0 -0.030083 0.084562 2.414065 3 1 0 0.528069 0.057578 3.333606 4 1 0 -1.007312 -0.357272 -0.069676 5 1 0 0.527227 0.057034 -0.917804 6 1 0 -1.006825 -0.356800 2.486166 7 6 0 0.654565 0.005448 1.207891 8 1 0 1.709749 0.215330 1.207626 9 1 0 -1.209086 2.034406 -0.917640 10 6 0 -0.650813 2.007449 0.001829 11 1 0 0.325868 2.448938 -0.070375 12 6 0 -1.335381 2.086552 1.208103 13 1 0 -2.390564 1.876668 1.208410 14 6 0 -0.650138 2.007756 2.413961 15 1 0 -1.207833 2.034983 3.333772 16 1 0 0.326643 2.449130 2.485460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.412134 0.000000 3 H 3.378295 1.076020 0.000000 4 H 1.074259 2.705395 3.756571 0.000000 5 H 1.076019 3.378269 4.251411 1.801606 0.000000 6 H 2.705357 1.074255 1.801600 2.555842 3.756540 7 C 1.389240 1.389193 2.130114 2.127341 2.130131 8 H 2.121245 2.121228 2.437426 3.056435 2.437390 9 H 2.457160 4.036359 4.999865 2.545560 2.631498 10 C 2.020752 3.146694 4.036397 2.392512 2.457157 11 H 2.392515 3.448103 4.164922 3.106797 2.545562 12 C 2.677052 2.676959 3.479503 2.777161 3.479617 13 H 3.199669 3.199550 4.042767 2.921879 4.042940 14 C 3.146691 2.020679 2.457053 3.448098 4.036355 15 H 4.036395 2.457051 2.631251 4.164919 4.999862 16 H 3.447938 2.392390 2.545475 4.022940 4.164680 6 7 8 9 10 6 H 0.000000 7 C 2.127305 0.000000 8 H 3.056431 1.075855 0.000000 9 H 4.164693 3.479619 4.042943 0.000000 10 C 3.447949 2.677052 3.199671 1.076019 0.000000 11 H 4.022951 2.777166 2.921886 1.801605 1.074259 12 C 2.776933 2.879388 3.574113 2.130130 1.389240 13 H 2.921605 3.574112 4.424094 2.437388 2.121244 14 C 2.392397 2.676955 3.199546 3.378268 2.412132 15 H 2.545479 3.479498 4.042761 4.251412 3.378295 16 H 3.106667 2.776922 2.921592 3.756534 2.705352 11 12 13 14 15 11 H 0.000000 12 C 2.127340 0.000000 13 H 3.056434 1.075855 0.000000 14 C 2.705393 1.389193 2.121231 0.000000 15 H 3.756569 2.130116 2.437433 1.076020 0.000000 16 H 2.555835 2.127305 3.056433 1.074255 1.801602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977174 1.206106 0.256768 2 6 0 -0.977182 -1.206028 0.256831 3 1 0 -1.300603 -2.125695 -0.198614 4 1 0 -0.822965 1.278007 1.317466 5 1 0 -1.300590 2.125716 -0.198795 6 1 0 -0.822840 -1.277835 1.317513 7 6 0 -1.412658 -0.000001 -0.277693 8 1 0 -1.804277 -0.000013 -1.279741 9 1 0 1.300699 2.125651 0.198793 10 6 0 0.977236 1.206057 -0.256768 11 1 0 0.823034 1.277966 -1.317467 12 6 0 1.412659 -0.000071 0.277695 13 1 0 1.804277 -0.000100 1.279742 14 6 0 0.977120 -1.206075 -0.256831 15 1 0 1.300493 -2.125761 0.198610 16 1 0 0.822767 -1.277869 -1.317512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911908 4.0329256 2.4715640 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 231.7570410419 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) = -231.619322389 A.U. after 8 cycles Convg = 0.4016D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017110 0.000032791 -0.000062233 2 6 0.000004867 0.000021340 0.000092779 3 1 -0.000021442 -0.000023032 -0.000012382 4 1 0.000017334 0.000007516 -0.000000200 5 1 -0.000023215 -0.000021875 0.000010936 6 1 0.000017865 0.000000163 0.000000765 7 6 -0.000026293 0.000047210 -0.000032025 8 1 -0.000004159 -0.000007472 0.000001954 9 1 0.000023145 0.000021576 0.000010705 10 6 -0.000017107 -0.000032254 -0.000062318 11 1 -0.000017158 -0.000007853 -0.000000102 12 6 0.000026833 -0.000047412 -0.000031263 13 1 0.000004187 0.000007570 0.000002387 14 6 -0.000004895 -0.000021845 0.000092550 15 1 0.000021373 0.000023286 -0.000012520 16 1 -0.000018445 0.000000291 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092779 RMS 0.000029786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066066 RMS 0.000022943 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04102 0.00531 0.01611 0.01724 0.01743 Eigenvalues --- 0.02068 0.02097 0.02112 0.02206 0.02464 Eigenvalues --- 0.02557 0.02583 0.02773 0.02838 0.03426 Eigenvalues --- 0.05365 0.09743 0.13090 0.13496 0.14137 Eigenvalues --- 0.14685 0.14836 0.15267 0.15320 0.15474 Eigenvalues --- 0.15619 0.15874 0.19249 0.32304 0.32504 Eigenvalues --- 0.32927 0.33140 0.33771 0.34673 0.35684 Eigenvalues --- 0.36485 0.36487 0.37598 0.43875 0.45348 Eigenvalues --- 0.45660 0.458861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00121 -0.00642 -0.11012 0.21872 0.37758 R6 R7 R8 R9 R10 1 0.10140 0.15533 0.00647 0.00131 0.10949 R11 R12 R13 R14 R15 1 -0.15448 -0.37744 -0.22072 -0.10202 -0.22083 R16 R17 R18 R19 R20 1 0.10138 -0.02883 0.21866 0.02855 -0.10204 R21 R22 R23 R24 R25 1 0.00000 0.15542 -0.02870 -0.15436 0.02867 R26 R27 R28 R29 R30 1 -0.00644 -0.00124 -0.11011 0.00000 0.10951 R31 R32 A1 A2 A3 1 0.00646 0.00131 0.02797 0.05782 0.05752 A4 A5 A6 A7 A8 1 -0.02758 -0.05765 -0.05739 -0.00070 0.01022 A9 A10 A11 A12 A13 1 -0.00984 0.02801 0.05748 0.05781 0.01021 A14 A15 A16 A17 A18 1 -0.00068 -0.00985 -0.05770 -0.05740 -0.02752 D1 D2 D3 D4 D5 1 0.11141 0.11437 -0.16052 -0.15757 -0.15849 D6 D7 D8 D9 D10 1 -0.15747 0.11213 0.11316 -0.15750 -0.16045 D11 D12 D13 D14 D15 1 0.11444 0.11149 -0.15859 0.11203 -0.15756 D16 1 0.11306 RFO step: Lambda0=1.300017871D-10 Lambda=-2.73180417D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026737 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 -0.00001 0.00000 -0.00007 -0.00007 2.02999 R2 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R3 2.62528 0.00004 0.00000 0.00014 0.00014 2.62542 R4 4.64336 0.00000 0.00000 -0.00062 -0.00062 4.64274 R5 3.81867 -0.00002 0.00000 -0.00149 -0.00149 3.81718 R6 4.52120 -0.00001 0.00000 -0.00111 -0.00111 4.52009 R7 5.05889 -0.00002 0.00000 -0.00112 -0.00112 5.05777 R8 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R9 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R10 2.62519 0.00007 0.00000 0.00020 0.00020 2.62539 R11 5.05872 -0.00001 0.00000 -0.00102 -0.00102 5.05769 R12 3.81853 -0.00002 0.00000 -0.00144 -0.00144 3.81709 R13 4.64315 0.00001 0.00000 -0.00050 -0.00050 4.64266 R14 4.52096 -0.00001 0.00000 -0.00097 -0.00097 4.52000 R15 4.64316 0.00001 0.00000 -0.00050 -0.00050 4.64265 R16 4.52119 -0.00001 0.00000 -0.00110 -0.00110 4.52009 R17 5.24807 0.00001 0.00000 -0.00085 -0.00085 5.24723 R18 4.64335 0.00000 0.00000 -0.00061 -0.00061 4.64274 R19 5.24764 0.00002 0.00000 -0.00058 -0.00058 5.24706 R20 4.52097 -0.00001 0.00000 -0.00098 -0.00098 4.51999 R21 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R22 5.05890 -0.00002 0.00000 -0.00112 -0.00112 5.05777 R23 5.24808 0.00001 0.00000 -0.00086 -0.00086 5.24722 R24 5.05871 -0.00001 0.00000 -0.00102 -0.00102 5.05770 R25 5.24762 0.00002 0.00000 -0.00056 -0.00056 5.24706 R26 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R27 2.03005 -0.00001 0.00000 -0.00007 -0.00007 2.02999 R28 2.62528 0.00004 0.00000 0.00014 0.00014 2.62542 R29 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R30 2.62520 0.00007 0.00000 0.00020 0.00020 2.62539 R31 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R32 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02998 A1 1.98666 -0.00001 0.00000 -0.00022 -0.00022 1.98644 A2 2.07483 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A3 2.07702 0.00002 0.00000 0.00002 0.00002 2.07704 A4 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A5 2.07707 0.00002 0.00000 -0.00001 -0.00001 2.07706 A6 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A7 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A8 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A9 2.06289 -0.00003 0.00000 -0.00009 -0.00009 2.06280 A10 1.98666 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A11 2.07702 0.00002 0.00000 0.00002 0.00002 2.07704 A12 2.07483 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A13 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A14 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A15 2.06290 -0.00003 0.00000 -0.00009 -0.00009 2.06280 A16 2.07707 0.00002 0.00000 -0.00001 -0.00001 2.07706 A17 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A18 1.98666 -0.00001 0.00000 -0.00022 -0.00022 1.98644 D1 -0.62507 0.00001 0.00000 -0.00029 -0.00029 -0.62537 D2 2.87123 -0.00001 0.00000 -0.00044 -0.00044 2.87079 D3 3.10226 0.00003 0.00000 0.00047 0.00047 3.10273 D4 0.31537 0.00000 0.00000 0.00032 0.00032 0.31570 D5 -3.10230 -0.00003 0.00000 -0.00046 -0.00046 -3.10276 D6 -0.31543 0.00000 0.00000 -0.00031 -0.00031 -0.31574 D7 0.62493 -0.00002 0.00000 0.00039 0.00039 0.62532 D8 -2.87138 0.00001 0.00000 0.00054 0.00054 -2.87084 D9 0.31538 0.00000 0.00000 0.00032 0.00032 0.31570 D10 3.10226 0.00003 0.00000 0.00047 0.00047 3.10273 D11 2.87123 -0.00001 0.00000 -0.00044 -0.00044 2.87079 D12 -0.62508 0.00001 0.00000 -0.00029 -0.00029 -0.62536 D13 -3.10231 -0.00003 0.00000 -0.00046 -0.00046 -3.10277 D14 0.62492 -0.00002 0.00000 0.00040 0.00040 0.62532 D15 -0.31543 0.00000 0.00000 -0.00030 -0.00030 -0.31574 D16 -2.87139 0.00001 0.00000 0.00056 0.00056 -2.87083 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000731 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.365102D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,5) 1.076 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4572 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0208 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3925 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6771 -DE/DX = 0.0 ! ! R8 R(2,3) 1.076 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0743 -DE/DX = 0.0 ! ! R10 R(2,7) 1.3892 -DE/DX = 0.0001 ! ! R11 R(2,12) 2.677 -DE/DX = 0.0 ! ! R12 R(2,14) 2.0207 -DE/DX = 0.0 ! ! R13 R(2,15) 2.4571 -DE/DX = 0.0 ! ! R14 R(2,16) 2.3924 -DE/DX = 0.0 ! ! R15 R(3,14) 2.4571 -DE/DX = 0.0 ! ! R16 R(4,10) 2.3925 -DE/DX = 0.0 ! ! R17 R(4,12) 2.7772 -DE/DX = 0.0 ! ! R18 R(5,10) 2.4572 -DE/DX = 0.0 ! ! R19 R(6,12) 2.7769 -DE/DX = 0.0 ! ! R20 R(6,14) 2.3924 -DE/DX = 0.0 ! ! R21 R(7,8) 1.0759 -DE/DX = 0.0 ! ! R22 R(7,10) 2.6771 -DE/DX = 0.0 ! ! R23 R(7,11) 2.7772 -DE/DX = 0.0 ! ! R24 R(7,14) 2.677 -DE/DX = 0.0 ! ! R25 R(7,16) 2.7769 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0743 -DE/DX = 0.0 ! ! R28 R(10,12) 1.3892 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0001 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(4,1,5) 113.8271 -DE/DX = 0.0 ! ! A2 A(4,1,7) 118.8792 -DE/DX = 0.0 ! ! A3 A(5,1,7) 119.0047 -DE/DX = 0.0 ! ! A4 A(3,2,6) 113.8268 -DE/DX = 0.0 ! ! A5 A(3,2,7) 119.0071 -DE/DX = 0.0 ! ! A6 A(6,2,7) 118.8802 -DE/DX = 0.0 ! ! A7 A(1,7,2) 120.4918 -DE/DX = 0.0001 ! ! A8 A(1,7,8) 118.1926 -DE/DX = 0.0 ! ! A9 A(2,7,8) 118.195 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.827 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0047 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8792 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1925 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.4916 -DE/DX = 0.0001 ! ! A15 A(13,12,14) 118.1952 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0073 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8801 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.827 -DE/DX = 0.0 ! ! D1 D(4,1,7,2) -35.8139 -DE/DX = 0.0 ! ! D2 D(4,1,7,8) 164.5094 -DE/DX = 0.0 ! ! D3 D(5,1,7,2) 177.7463 -DE/DX = 0.0 ! ! D4 D(5,1,7,8) 18.0696 -DE/DX = 0.0 ! ! D5 D(3,2,7,1) -177.749 -DE/DX = 0.0 ! ! D6 D(3,2,7,8) -18.0728 -DE/DX = 0.0 ! ! D7 D(6,2,7,1) 35.8058 -DE/DX = 0.0 ! ! D8 D(6,2,7,8) -164.518 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 18.0698 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 177.7464 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 164.5091 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -35.8142 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -177.7491 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 35.8053 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -18.0729 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -164.5186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030594 0.084232 0.001931 2 6 0 -0.030083 0.084562 2.414065 3 1 0 0.528069 0.057578 3.333606 4 1 0 -1.007312 -0.357272 -0.069676 5 1 0 0.527227 0.057034 -0.917804 6 1 0 -1.006825 -0.356800 2.486166 7 6 0 0.654565 0.005448 1.207891 8 1 0 1.709749 0.215330 1.207626 9 1 0 -1.209086 2.034406 -0.917640 10 6 0 -0.650813 2.007449 0.001829 11 1 0 0.325868 2.448938 -0.070375 12 6 0 -1.335381 2.086552 1.208103 13 1 0 -2.390564 1.876668 1.208410 14 6 0 -0.650138 2.007756 2.413961 15 1 0 -1.207833 2.034983 3.333772 16 1 0 0.326643 2.449130 2.485460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.412134 0.000000 3 H 3.378295 1.076020 0.000000 4 H 1.074259 2.705395 3.756571 0.000000 5 H 1.076019 3.378269 4.251411 1.801606 0.000000 6 H 2.705357 1.074255 1.801600 2.555842 3.756540 7 C 1.389240 1.389193 2.130114 2.127341 2.130131 8 H 2.121245 2.121228 2.437426 3.056435 2.437390 9 H 2.457160 4.036359 4.999865 2.545560 2.631498 10 C 2.020752 3.146694 4.036397 2.392512 2.457157 11 H 2.392515 3.448103 4.164922 3.106797 2.545562 12 C 2.677052 2.676959 3.479503 2.777161 3.479617 13 H 3.199669 3.199550 4.042767 2.921879 4.042940 14 C 3.146691 2.020679 2.457053 3.448098 4.036355 15 H 4.036395 2.457051 2.631251 4.164919 4.999862 16 H 3.447938 2.392390 2.545475 4.022940 4.164680 6 7 8 9 10 6 H 0.000000 7 C 2.127305 0.000000 8 H 3.056431 1.075855 0.000000 9 H 4.164693 3.479619 4.042943 0.000000 10 C 3.447949 2.677052 3.199671 1.076019 0.000000 11 H 4.022951 2.777166 2.921886 1.801605 1.074259 12 C 2.776933 2.879388 3.574113 2.130130 1.389240 13 H 2.921605 3.574112 4.424094 2.437388 2.121244 14 C 2.392397 2.676955 3.199546 3.378268 2.412132 15 H 2.545479 3.479498 4.042761 4.251412 3.378295 16 H 3.106667 2.776922 2.921592 3.756534 2.705352 11 12 13 14 15 11 H 0.000000 12 C 2.127340 0.000000 13 H 3.056434 1.075855 0.000000 14 C 2.705393 1.389193 2.121231 0.000000 15 H 3.756569 2.130116 2.437433 1.076020 0.000000 16 H 2.555835 2.127305 3.056433 1.074255 1.801602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977174 1.206106 0.256768 2 6 0 -0.977182 -1.206028 0.256831 3 1 0 -1.300603 -2.125695 -0.198614 4 1 0 -0.822965 1.278007 1.317466 5 1 0 -1.300590 2.125716 -0.198795 6 1 0 -0.822840 -1.277835 1.317513 7 6 0 -1.412658 -0.000001 -0.277693 8 1 0 -1.804277 -0.000013 -1.279741 9 1 0 1.300699 2.125651 0.198793 10 6 0 0.977236 1.206057 -0.256768 11 1 0 0.823034 1.277966 -1.317467 12 6 0 1.412659 -0.000071 0.277695 13 1 0 1.804277 -0.000100 1.279742 14 6 0 0.977120 -1.206075 -0.256831 15 1 0 1.300493 -2.125761 0.198610 16 1 0 0.822767 -1.277869 -1.317512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911908 4.0329256 2.4715640 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373052 -0.112912 0.003388 0.397083 0.387643 0.000555 2 C -0.112912 5.373135 0.387645 0.000555 0.003388 0.397089 3 H 0.003388 0.387645 0.471776 -0.000042 -0.000062 -0.024064 4 H 0.397083 0.000555 -0.000042 0.474368 -0.024066 0.001855 5 H 0.387643 0.003388 -0.000062 -0.024066 0.471787 -0.000042 6 H 0.000555 0.397089 -0.024064 0.001855 -0.000042 0.474362 7 C 0.438440 0.438441 -0.044493 -0.049728 -0.044494 -0.049729 8 H -0.042370 -0.042373 -0.002378 0.002273 -0.002378 0.002274 9 H -0.010558 0.000187 0.000000 -0.000562 -0.000292 -0.000011 10 C 0.093359 -0.018473 0.000187 -0.020981 -0.010558 0.000461 11 H -0.020981 0.000460 -0.000011 0.000958 -0.000562 -0.000005 12 C -0.055755 -0.055772 0.001082 -0.006378 0.001082 -0.006382 13 H 0.000217 0.000216 -0.000016 0.000397 -0.000016 0.000398 14 C -0.018473 0.093319 -0.010561 0.000460 0.000187 -0.020989 15 H 0.000187 -0.010561 -0.000292 -0.000011 0.000000 -0.000563 16 H 0.000461 -0.020989 -0.000563 -0.000005 -0.000011 0.000958 7 8 9 10 11 12 1 C 0.438440 -0.042370 -0.010558 0.093359 -0.020981 -0.055755 2 C 0.438441 -0.042373 0.000187 -0.018473 0.000460 -0.055772 3 H -0.044493 -0.002378 0.000000 0.000187 -0.000011 0.001082 4 H -0.049728 0.002273 -0.000562 -0.020981 0.000958 -0.006378 5 H -0.044494 -0.002378 -0.000292 -0.010558 -0.000562 0.001082 6 H -0.049729 0.002274 -0.000011 0.000461 -0.000005 -0.006382 7 C 5.303675 0.407697 0.001082 -0.055754 -0.006378 -0.052594 8 H 0.407697 0.468710 -0.000016 0.000217 0.000397 0.000010 9 H 0.001082 -0.000016 0.471787 0.387643 -0.024066 -0.044494 10 C -0.055754 0.000217 0.387643 5.373053 0.397083 0.438440 11 H -0.006378 0.000397 -0.024066 0.397083 0.474368 -0.049728 12 C -0.052594 0.000010 -0.044494 0.438440 -0.049728 5.303675 13 H 0.000010 0.000004 -0.002378 -0.042370 0.002273 0.407697 14 C -0.055772 0.000216 0.003388 -0.112913 0.000555 0.438441 15 H 0.001082 -0.000016 -0.000062 0.003388 -0.000042 -0.044493 16 H -0.006382 0.000398 -0.000042 0.000555 0.001855 -0.049729 13 14 15 16 1 C 0.000217 -0.018473 0.000187 0.000461 2 C 0.000216 0.093319 -0.010561 -0.020989 3 H -0.000016 -0.010561 -0.000292 -0.000563 4 H 0.000397 0.000460 -0.000011 -0.000005 5 H -0.000016 0.000187 0.000000 -0.000011 6 H 0.000398 -0.020989 -0.000563 0.000958 7 C 0.000010 -0.055772 0.001082 -0.006382 8 H 0.000004 0.000216 -0.000016 0.000398 9 H -0.002378 0.003388 -0.000062 -0.000042 10 C -0.042370 -0.112913 0.003388 0.000555 11 H 0.002273 0.000555 -0.000042 0.001855 12 C 0.407697 0.438441 -0.044493 -0.049729 13 H 0.468710 -0.042372 -0.002378 0.002274 14 C -0.042372 5.373135 0.387645 0.397089 15 H -0.002378 0.387645 0.471775 -0.024064 16 H 0.002274 0.397089 -0.024064 0.474362 Mulliken atomic charges: 1 1 C -0.433336 2 C -0.433355 3 H 0.218404 4 H 0.223823 5 H 0.218395 6 H 0.223833 7 C -0.225100 8 H 0.207336 9 H 0.218395 10 C -0.433336 11 H 0.223823 12 C -0.225101 13 H 0.207336 14 C -0.433355 15 H 0.218404 16 H 0.223833 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 C 0.008882 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.017764 8 H 0.000000 9 H 0.000000 10 C 0.008882 11 H 0.000000 12 C -0.017765 13 H 0.000000 14 C 0.008883 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0002 XZ= 2.0259 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0002 XZ= 2.0259 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0015 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0007 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7219 YYYY= -308.1908 ZZZZ= -86.4995 XXXY= 0.0016 XXXZ= 13.2388 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= 2.6559 ZZZY= -0.0001 XXYY= -111.4996 XXZZ= -73.4722 YYZZ= -68.8177 XXYZ= -0.0001 YYXZ= 4.0288 ZZXY= 0.0001 N-N= 2.317570410419D+02 E-N=-1.001854871641D+03 KE= 2.312267130602D+02 Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,2,B5,1,A4,4,D3,0 C,2,B6,1,A5,4,D4,0 H,7,B7,2,A6,1,D5,0 H,1,B8,7,A7,2,D6,0 C,1,B9,7,A8,2,D7,0 H,10,B10,1,A9,7,D8,0 C,10,B11,1,A10,7,D9,0 H,12,B12,10,A11,1,D10,0 C,12,B13,10,A12,1,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=2.41213367 B2=1.07601976 B3=1.0742587 B4=1.07601936 B5=1.07425482 B6=1.38919271 B7=1.07585485 B8=2.4571596 B9=2.02075202 B10=1.07425874 B11=1.38924029 B12=1.07585484 B13=1.3891934 B14=1.07601972 B15=1.07425517 A1=148.72475812 A2=93.83628923 A3=148.72121344 A4=93.83415278 A5=29.75466491 A6=118.19496188 A7=127.33100285 A8=101.85227651 A9=96.43590805 A10=101.85223889 A11=118.19249663 A12=120.49163647 A13=119.00725857 A14=118.88009393 D1=152.89423788 D2=-0.0041945 D3=-0.0071548 D4=149.10037866 D5=159.67622951 D6=67.30662207 D7=68.45930661 D8=66.37307884 D9=-54.97851273 D10=-91.21738376 D11=68.45930341 D12=-177.74906787 D13=35.80526406 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|16-Feb-2010|0||# opt=(ts,modre dundant,noeigen) hf/3-21g geom=connectivity||Title Card Required||0,1| C,-0.0305940156,0.0842315118,0.0019311853|C,-0.0300832878,0.084561812, 2.4140647746|H,0.5280687245,0.0575784583,3.3336063755|H,-1.0073123431, -0.3572721725,-0.0696757606|H,0.527227165,0.0570344009,-0.9178043813|H ,-1.0068252295,-0.356799736,2.4861659988|C,0.6545646609,0.0054476332,1 .2078912722|H,1.7097485162,0.2153300385,1.2076264252|H,-1.2090860655,2 .0344056039,-0.9176398062|C,-0.6508133277,2.0074493124,0.0018285972|H, 0.3258678972,2.4489380663,-0.0703745831|C,-1.3353806431,2.0865515977,1 .2081034372|H,-2.3905643175,1.876668424,1.2084099316|C,-0.6501377536,2 .0077557338,2.4139606836|H,-1.2078333241,2.034982697,3.3337719606|H,0. 3266432639,2.4491295784,2.4854598763||Version=IA32W-G03RevE.01|State=1 -A|HF=-231.6193224|RMSD=4.016e-009|RMSF=2.979e-005|Thermal=0.|Dipole=0 .0000008,-0.0000005,0.0000523|PG=C01 [X(C6H10)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 16 03:36:05 2010.