Entering Link 1 = C:\G03W\l1.exe PID= 3228. 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 17-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Optimisation of Chair and boat structures\Allyl fragment\Redundant_co_ordinat e\Redundant_COords_TS_OPTIMISATION_HF_3_21_G.chk ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/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=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=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 -1.0281 -1.20341 -0.2568 C -1.42231 -0.0066 0.28818 C -0.99621 1.21059 -0.25504 H -1.32423 2.12678 0.20329 H -0.86118 1.27945 -1.31871 H -1.80443 -0.0033 1.29391 H -0.83505 -1.27361 -1.30979 H -1.31982 -2.12751 0.20844 C 1.02758 -1.20384 0.25682 C 1.42221 -0.00719 -0.28817 C 0.9968 1.21025 0.25504 H 1.32511 2.12621 -0.20349 H 0.8619 1.27935 1.31874 H 1.80417 -0.00412 -1.29396 H 0.83465 -1.27402 1.30983 H 1.31901 -2.12803 -0.20845 The following ModRedundant input section has been read: B 3 11 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3729 estimate D2E/DX2 ! ! R2 R(1,7) 1.0728 estimate D2E/DX2 ! ! R3 R(1,8) 1.0749 estimate D2E/DX2 ! ! R4 R(1,9) 2.1189 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,15) 2.435 estimate D2E/DX2 ! ! R6 R(1,16) 2.5231 estimate D2E/DX2 ! ! R7 R(2,3) 1.3994 estimate D2E/DX2 ! ! R8 R(2,6) 1.0759 estimate D2E/DX2 ! ! R9 R(3,4) 1.0757 estimate D2E/DX2 ! ! R10 R(3,5) 1.0744 estimate D2E/DX2 ! ! R11 R(3,11) 2.0573 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,12) 2.4959 estimate D2E/DX2 ! ! R13 R(3,13) 2.436 estimate D2E/DX2 ! ! R14 R(4,11) 2.496 estimate D2E/DX2 ! ! R15 R(5,11) 2.4359 estimate D2E/DX2 ! ! R16 R(7,9) 2.4349 estimate D2E/DX2 ! ! R17 R(8,9) 2.5231 estimate D2E/DX2 ! ! R18 R(9,10) 1.3729 estimate D2E/DX2 ! ! R19 R(9,15) 1.0728 estimate D2E/DX2 ! ! R20 R(9,16) 1.075 estimate D2E/DX2 ! ! R21 R(10,11) 1.3994 estimate D2E/DX2 ! ! R22 R(10,14) 1.0759 estimate D2E/DX2 ! ! R23 R(11,12) 1.0756 estimate D2E/DX2 ! ! R24 R(11,13) 1.0744 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.8902 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9793 estimate D2E/DX2 ! ! A3 A(7,1,8) 114.669 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.1136 estimate D2E/DX2 ! ! A5 A(1,2,6) 118.4079 estimate D2E/DX2 ! ! A6 A(3,2,6) 117.9278 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.8553 estimate D2E/DX2 ! ! A8 A(2,3,5) 118.5757 estimate D2E/DX2 ! ! A9 A(4,3,5) 113.9266 estimate D2E/DX2 ! ! A10 A(10,9,15) 119.8912 estimate D2E/DX2 ! ! A11 A(10,9,16) 119.9769 estimate D2E/DX2 ! ! A12 A(15,9,16) 114.6669 estimate D2E/DX2 ! ! A13 A(9,10,11) 121.1211 estimate D2E/DX2 ! ! A14 A(9,10,14) 118.4018 estimate D2E/DX2 ! ! A15 A(11,10,14) 117.927 estimate D2E/DX2 ! ! A16 A(10,11,12) 118.8532 estimate D2E/DX2 ! ! A17 A(10,11,13) 118.5826 estimate D2E/DX2 ! ! A18 A(12,11,13) 113.928 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -30.9777 estimate D2E/DX2 ! ! D2 D(7,1,2,6) 167.508 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 176.4797 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 14.9654 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -179.769 estimate D2E/DX2 ! ! D6 D(1,2,3,5) 34.3976 estimate D2E/DX2 ! ! D7 D(6,2,3,4) -18.1689 estimate D2E/DX2 ! ! D8 D(6,2,3,5) -164.0023 estimate D2E/DX2 ! ! D9 D(15,9,10,11) -30.9756 estimate D2E/DX2 ! ! D10 D(15,9,10,14) 167.5084 estimate D2E/DX2 ! ! D11 D(16,9,10,11) 176.4906 estimate D2E/DX2 ! ! D12 D(16,9,10,14) 14.9747 estimate D2E/DX2 ! ! D13 D(9,10,11,12) -179.7608 estimate D2E/DX2 ! ! D14 D(9,10,11,13) 34.3941 estimate D2E/DX2 ! ! D15 D(14,10,11,12) -18.1601 estimate D2E/DX2 ! ! D16 D(14,10,11,13) -164.0052 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. 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 -1.028097 -1.203411 -0.256804 2 6 0 -1.422314 -0.006599 0.288183 3 6 0 -0.996207 1.210595 -0.255035 4 1 0 -1.324225 2.126775 0.203293 5 1 0 -0.861181 1.279451 -1.318713 6 1 0 -1.804431 -0.003298 1.293906 7 1 0 -0.835050 -1.273614 -1.309792 8 1 0 -1.319818 -2.127511 0.208440 9 6 0 1.027583 -1.203841 0.256818 10 6 0 1.422209 -0.007189 -0.288173 11 6 0 0.996805 1.210250 0.255045 12 1 0 1.325115 2.126205 -0.203493 13 1 0 0.861900 1.279345 1.318736 14 1 0 1.804167 -0.004123 -1.293959 15 1 0 0.834648 -1.274021 1.309827 16 1 0 1.319005 -2.128034 -0.208454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372871 0.000000 3 C 2.414217 1.399362 0.000000 4 H 3.374836 2.137315 1.075661 0.000000 5 H 2.705571 2.133286 1.074422 1.802462 0.000000 6 H 2.108949 1.075873 2.127435 2.440748 3.059566 7 H 1.072838 2.122200 2.703660 3.753847 2.553215 8 H 1.074948 2.124884 3.385629 4.254292 3.761640 9 C 2.118874 2.726970 3.191742 4.077606 3.495206 10 C 2.726890 2.902327 2.707920 3.512584 2.816261 11 C 3.191861 2.708128 2.057250 2.495972 2.435901 12 H 4.077596 3.512687 2.495903 2.680387 2.596266 13 H 3.495496 2.816616 2.435989 2.596438 3.150419 14 H 3.245875 3.593516 3.224437 4.070543 2.958421 15 H 2.434982 2.782803 3.460366 4.177387 4.037979 16 H 2.523124 3.501709 4.063105 5.025894 4.194860 6 7 8 9 10 6 H 0.000000 7 H 3.054939 0.000000 8 H 2.434208 1.808084 0.000000 9 C 3.246099 2.434859 2.523053 0.000000 10 C 3.593633 2.782581 3.501585 1.372851 0.000000 11 C 3.224726 3.460345 4.063196 2.414287 1.399361 12 H 4.070755 4.177198 5.025879 3.374851 2.137281 13 H 2.958903 4.038118 4.195154 2.705796 2.133371 14 H 4.440611 2.928707 4.065127 2.108866 1.075875 15 H 2.929117 3.106492 2.565779 1.072835 2.122191 16 H 4.065397 2.565723 2.671552 1.074960 2.124851 11 12 13 14 15 11 C 0.000000 12 H 1.075648 0.000000 13 H 1.074436 1.802476 0.000000 14 H 2.127427 2.440677 3.059629 0.000000 15 H 2.703786 3.753962 2.553527 3.054882 0.000000 16 H 3.385673 4.254247 3.761847 2.434071 1.808070 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 -1.028097 -1.203411 -0.256804 2 6 0 -1.422314 -0.006599 0.288183 3 6 0 -0.996207 1.210595 -0.255035 4 1 0 -1.324225 2.126775 0.203293 5 1 0 -0.861181 1.279451 -1.318713 6 1 0 -1.804431 -0.003298 1.293906 7 1 0 -0.835050 -1.273614 -1.309792 8 1 0 -1.319818 -2.127511 0.208440 9 6 0 1.027583 -1.203841 0.256818 10 6 0 1.422209 -0.007189 -0.288173 11 6 0 0.996805 1.210250 0.255045 12 1 0 1.325115 2.126205 -0.203493 13 1 0 0.861900 1.279345 1.318736 14 1 0 1.804167 -0.004123 -1.293959 15 1 0 0.834648 -1.274021 1.309827 16 1 0 1.319005 -2.128034 -0.208454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5788357 3.8908146 2.4180277 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 230.2238006092 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) = -231.619256195 A.U. after 12 cycles Convg = 0.3101D-08 -V/T = 2.0019 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 -- -11.17207 -11.17157 -11.16815 -11.16758 -11.15124 Alpha occ. eigenvalues -- -11.15123 -1.09596 -1.03520 -0.94897 -0.87487 Alpha occ. eigenvalues -- -0.76179 -0.74738 -0.65400 -0.63333 -0.60526 Alpha occ. eigenvalues -- -0.57491 -0.52917 -0.50929 -0.50385 -0.50234 Alpha occ. eigenvalues -- -0.47979 -0.32314 -0.29018 Alpha virt. eigenvalues -- 0.15462 0.18756 0.28080 0.28805 0.31088 Alpha virt. eigenvalues -- 0.32747 0.33062 0.33264 0.37754 0.38063 Alpha virt. eigenvalues -- 0.38581 0.38807 0.41794 0.53362 0.53955 Alpha virt. eigenvalues -- 0.57726 0.57916 0.87923 0.88231 0.89150 Alpha virt. eigenvalues -- 0.93483 0.97916 0.98698 1.06909 1.07076 Alpha virt. eigenvalues -- 1.07345 1.08884 1.12566 1.13580 1.19574 Alpha virt. eigenvalues -- 1.25552 1.29368 1.29892 1.31721 1.33475 Alpha virt. eigenvalues -- 1.34501 1.38276 1.40537 1.41654 1.43420 Alpha virt. eigenvalues -- 1.46083 1.49597 1.61148 1.64079 1.66517 Alpha virt. eigenvalues -- 1.76832 1.91923 1.98971 2.27588 2.27817 Alpha virt. eigenvalues -- 2.72276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346191 0.461049 -0.109918 0.003307 0.000703 -0.042406 2 C 0.461049 5.291038 0.417841 -0.044486 -0.050320 0.406987 3 C -0.109918 0.417841 5.340627 0.387601 0.395192 -0.041110 4 H 0.003307 -0.044486 0.387601 0.473962 -0.023987 -0.002281 5 H 0.000703 -0.050320 0.395192 -0.023987 0.475696 0.002222 6 H -0.042406 0.406987 -0.041110 -0.002281 0.002222 0.466878 7 H 0.398915 -0.050912 0.000406 -0.000030 0.001831 0.002260 8 H 0.389370 -0.045891 0.003204 -0.000060 -0.000031 -0.002285 9 C 0.062520 -0.045429 -0.017775 0.000173 0.000404 0.000087 10 C -0.045436 -0.046358 -0.049974 0.000892 -0.004752 0.000019 11 C -0.017772 -0.049947 0.128366 -0.010770 -0.018128 0.000283 12 H 0.000173 0.000892 -0.010770 -0.000116 -0.000377 -0.000013 13 H 0.000404 -0.004746 -0.018120 -0.000377 0.000794 0.000327 14 H 0.000087 0.000019 0.000284 -0.000013 0.000327 0.000004 15 H -0.016125 -0.005743 0.000413 -0.000009 -0.000001 0.000359 16 H -0.007157 0.000773 0.000148 0.000000 -0.000008 -0.000012 7 8 9 10 11 12 1 C 0.398915 0.389370 0.062520 -0.045436 -0.017772 0.000173 2 C -0.050912 -0.045891 -0.045429 -0.046358 -0.049947 0.000892 3 C 0.000406 0.003204 -0.017775 -0.049974 0.128366 -0.010770 4 H -0.000030 -0.000060 0.000173 0.000892 -0.010770 -0.000116 5 H 0.001831 -0.000031 0.000404 -0.004752 -0.018128 -0.000377 6 H 0.002260 -0.002285 0.000087 0.000019 0.000283 -0.000013 7 H 0.469246 -0.023801 -0.016134 -0.005748 0.000413 -0.000009 8 H -0.023801 0.469575 -0.007157 0.000773 0.000148 0.000000 9 C -0.016134 -0.007157 5.346215 0.461038 -0.109894 0.003307 10 C -0.005748 0.000773 0.461038 5.291045 0.417847 -0.044494 11 C 0.000413 0.000148 -0.109894 0.417847 5.340601 0.387599 12 H -0.000009 0.000000 0.003307 -0.044494 0.387599 0.473961 13 H -0.000001 -0.000008 0.000703 -0.050305 0.395189 -0.023986 14 H 0.000360 -0.000012 -0.042420 0.406989 -0.041111 -0.002282 15 H 0.000760 -0.000472 0.398911 -0.050911 0.000406 -0.000030 16 H -0.000472 -0.000209 0.389373 -0.045897 0.003204 -0.000060 13 14 15 16 1 C 0.000404 0.000087 -0.016125 -0.007157 2 C -0.004746 0.000019 -0.005743 0.000773 3 C -0.018120 0.000284 0.000413 0.000148 4 H -0.000377 -0.000013 -0.000009 0.000000 5 H 0.000794 0.000327 -0.000001 -0.000008 6 H 0.000327 0.000004 0.000359 -0.000012 7 H -0.000001 0.000360 0.000760 -0.000472 8 H -0.000008 -0.000012 -0.000472 -0.000209 9 C 0.000703 -0.042420 0.398911 0.389373 10 C -0.050305 0.406989 -0.050911 -0.045897 11 C 0.395189 -0.041111 0.000406 0.003204 12 H -0.023986 -0.002282 -0.000030 -0.000060 13 H 0.475666 0.002222 0.001830 -0.000031 14 H 0.002222 0.466891 0.002260 -0.002286 15 H 0.001830 0.002260 0.469246 -0.023803 16 H -0.000031 -0.002286 -0.023803 0.469589 Mulliken atomic charges: 1 1 C -0.423905 2 C -0.234767 3 C -0.426415 4 H 0.216196 5 H 0.220435 6 H 0.208680 7 H 0.222916 8 H 0.216857 9 C -0.423923 10 C -0.234728 11 C -0.426433 12 H 0.216207 13 H 0.220439 14 H 0.208680 15 H 0.222909 16 H 0.216850 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015868 2 C -0.026086 3 C 0.010216 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.015836 10 C -0.026048 11 C 0.010213 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 578.9185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0340 Z= -0.0001 Tot= 0.0340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2214 YY= -35.6461 ZZ= -36.7786 XY= 0.0017 XZ= -1.9868 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3393 YY= 3.2359 ZZ= 2.1034 XY= 0.0017 XZ= -1.9868 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.6835 ZZZ= 0.0001 XYY= 0.0001 XXY= 0.5322 XXZ= 0.0013 XZZ= 0.0007 YZZ= -0.0825 YYZ= 0.0002 XYZ= 0.1203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -418.0486 YYYY= -308.1922 ZZZZ= -86.7377 XXXY= 0.0116 XXXZ= -13.3893 YYYX= 0.0031 YYYZ= 0.0019 ZZZX= -2.6628 ZZZY= 0.0014 XXYY= -113.3228 XXZZ= -75.3937 YYZZ= -68.8193 XXYZ= 0.0011 YYXZ= -4.0722 ZZXY= 0.0007 N-N= 2.302238006092D+02 E-N=-9.987665315248D+02 KE= 2.311829455882D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004671171 -0.000137408 -0.001196840 2 6 -0.000047372 0.000134755 0.000069316 3 6 0.014394808 -0.000026622 0.003711020 4 1 0.000011131 0.000015417 -0.000019769 5 1 0.000008529 0.000026891 -0.000031609 6 1 -0.000013925 0.000002010 0.000018788 7 1 -0.000021574 0.000001923 -0.000024894 8 1 -0.000016431 -0.000014384 -0.000020327 9 6 0.004678124 -0.000151295 0.001211088 10 6 0.000076146 0.000142643 -0.000071543 11 6 -0.014423677 -0.000043090 -0.003713255 12 1 -0.000004611 0.000023837 0.000020086 13 1 -0.000005792 0.000017522 0.000020506 14 1 0.000017086 0.000011022 -0.000019347 15 1 0.000013469 0.000004634 0.000027608 16 1 0.000005261 -0.000007852 0.000019171 ------------------------------------------------------------------- Cartesian Forces: Max 0.014423677 RMS 0.003193504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006009087 RMS 0.001279144 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00043331 RMS(Int)= 0.00049904 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00049904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028717 -1.203381 -0.256626 2 6 0 -1.422861 -0.006546 0.288283 3 6 0 -0.996289 1.210476 -0.255045 4 1 0 -1.324079 2.126817 0.203122 5 1 0 -0.861098 1.279156 -1.318713 6 1 0 -1.805045 -0.003064 1.293980 7 1 0 -0.835216 -1.273655 -1.309405 8 1 0 -1.319778 -2.127415 0.208503 9 6 0 1.028203 -1.203812 0.256641 10 6 0 1.422756 -0.007136 -0.288272 11 6 0 0.996887 1.210131 0.255054 12 1 0 1.324968 2.126247 -0.203322 13 1 0 0.861816 1.279050 1.318736 14 1 0 1.804781 -0.003889 -1.294032 15 1 0 0.834814 -1.274061 1.309440 16 1 0 1.318966 -2.127939 -0.208517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372840 0.000000 3 C 2.414076 1.399396 0.000000 4 H 3.374734 2.137346 1.075660 0.000000 5 H 2.705386 2.133317 1.074422 1.802460 0.000000 6 H 2.108987 1.075873 2.127497 2.440839 3.059622 7 H 1.072718 2.122145 2.703429 3.753656 2.552959 8 H 1.074663 2.124871 3.385416 4.254238 3.761316 9 C 2.119992 2.728032 3.192049 4.077889 3.495186 10 C 2.727952 2.903437 2.708405 3.512879 2.816441 11 C 3.192167 2.708613 2.057414 2.495975 2.435901 12 H 4.077880 3.512982 2.495906 2.680046 2.596256 13 H 3.495475 2.816795 2.435989 2.596428 3.150328 14 H 3.247107 3.594634 3.224929 4.070766 2.958668 15 H 2.435223 2.783245 3.460272 4.177408 4.037601 16 H 2.523635 3.502104 4.062952 5.025741 4.194461 6 7 8 9 10 6 H 0.000000 7 H 3.054928 0.000000 8 H 2.434464 1.807693 0.000000 9 C 3.247332 2.435100 2.523564 0.000000 10 C 3.594751 2.783023 3.501980 1.372820 0.000000 11 C 3.225218 3.460250 4.063043 2.414146 1.399395 12 H 4.070978 4.177218 5.025727 3.374749 2.137312 13 H 2.959151 4.037740 4.194755 2.705611 2.133402 14 H 4.441694 2.929527 4.065691 2.108904 1.075875 15 H 2.929937 3.106019 2.565647 1.072716 2.122136 16 H 4.065960 2.565590 2.671493 1.074675 2.124838 11 12 13 14 15 11 C 0.000000 12 H 1.075647 0.000000 13 H 1.074436 1.802475 0.000000 14 H 2.127488 2.440768 3.059685 0.000000 15 H 2.703555 3.753771 2.553271 3.054872 0.000000 16 H 3.385460 4.254194 3.761523 2.434327 1.807679 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 -1.028715 -1.203376 -0.256626 2 6 0 -1.422861 -0.006541 0.288283 3 6 0 -0.996292 1.210482 -0.255045 4 1 0 -1.324083 2.126822 0.203122 5 1 0 -0.861100 1.279162 -1.318713 6 1 0 -1.805045 -0.003060 1.293980 7 1 0 -0.835214 -1.273649 -1.309405 8 1 0 -1.319774 -2.127410 0.208503 9 6 0 1.028205 -1.203802 0.256641 10 6 0 1.422756 -0.007125 -0.288272 11 6 0 0.996885 1.210141 0.255054 12 1 0 1.324964 2.126258 -0.203322 13 1 0 0.861813 1.279059 1.318736 14 1 0 1.804781 -0.003877 -1.294032 15 1 0 0.834817 -1.274052 1.309440 16 1 0 1.318970 -2.127928 -0.208517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5793571 3.8886248 2.4172765 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 230.2070872437 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) = -231.619261630 A.U. after 8 cycles Convg = 0.7094D-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 -0.004676498 0.000070895 -0.001219929 2 6 0.000095111 -0.000019955 0.000057464 3 6 0.014521352 0.000067491 0.003697579 4 1 -0.000002567 0.000017090 -0.000027855 5 1 -0.000012223 0.000024270 -0.000034502 6 1 -0.000015413 -0.000000658 0.000015674 7 1 -0.000008139 0.000018105 -0.000110153 8 1 -0.000097090 -0.000174689 0.000091033 9 6 0.004683495 0.000057013 0.001234141 10 6 -0.000066399 -0.000012034 -0.000059686 11 6 -0.014550182 0.000051084 -0.003699808 12 1 0.000009085 0.000025508 0.000028170 13 1 0.000014964 0.000014897 0.000023400 14 1 0.000018578 0.000008352 -0.000016233 15 1 0.000000055 0.000020819 0.000112907 16 1 0.000085871 -0.000168186 -0.000092201 ------------------------------------------------------------------- Cartesian Forces: Max 0.014550182 RMS 0.003217515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006119494 RMS 0.001294217 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00042672 RMS(Int)= 0.00049775 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00049775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028016 -1.203511 -0.256792 2 6 0 -1.421782 -0.006536 0.288088 3 6 0 -0.995582 1.210627 -0.255209 4 1 0 -1.324285 2.126848 0.203246 5 1 0 -0.861025 1.279378 -1.319088 6 1 0 -1.803832 -0.003054 1.293836 7 1 0 -0.835128 -1.273902 -1.309798 8 1 0 -1.319962 -2.127464 0.208601 9 6 0 1.027501 -1.203941 0.256807 10 6 0 1.421677 -0.007126 -0.288078 11 6 0 0.996180 1.210283 0.255218 12 1 0 1.325175 2.126279 -0.203446 13 1 0 0.861743 1.279273 1.319111 14 1 0 1.803568 -0.003879 -1.293888 15 1 0 0.834726 -1.274308 1.309833 16 1 0 1.319149 -2.127987 -0.208615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372842 0.000000 3 C 2.414357 1.399395 0.000000 4 H 3.375011 2.137296 1.075959 0.000000 5 H 2.705752 2.133316 1.074556 1.802863 0.000000 6 H 2.108894 1.075873 2.127401 2.440459 3.059557 7 H 1.072838 2.122173 2.703847 3.754155 2.553428 8 H 1.074948 2.124857 3.385734 4.254317 3.761785 9 C 2.118710 2.726489 3.191420 4.077735 3.495261 10 C 2.726409 2.901245 2.706869 3.512200 2.815813 11 C 3.191539 2.707077 2.056125 2.495466 2.435657 12 H 4.077726 3.512303 2.495397 2.680492 2.596414 13 H 3.495550 2.816167 2.435744 2.596586 3.150876 14 H 3.245389 3.592428 3.223216 4.069997 2.957608 15 H 2.434981 2.782631 3.460388 4.177766 4.038330 16 H 2.523125 3.501424 4.062819 5.026032 4.194812 6 7 8 9 10 6 H 0.000000 7 H 3.054890 0.000000 8 H 2.434128 1.808084 0.000000 9 C 3.245613 2.434858 2.523054 0.000000 10 C 3.592545 2.782409 3.501300 1.372822 0.000000 11 C 3.223505 3.460367 4.062910 2.414427 1.399394 12 H 4.070209 4.177577 5.026018 3.375026 2.137262 13 H 2.958090 4.038469 4.195107 2.705977 2.133401 14 H 4.439556 2.928469 4.064914 2.108811 1.075875 15 H 2.928879 3.106586 2.565787 1.072836 2.122164 16 H 4.065183 2.565731 2.671886 1.074960 2.124824 11 12 13 14 15 11 C 0.000000 12 H 1.075946 0.000000 13 H 1.074569 1.802877 0.000000 14 H 2.127392 2.440388 3.059620 0.000000 15 H 2.703973 3.754270 2.553740 3.054834 0.000000 16 H 3.385779 4.254273 3.761992 2.433991 1.808071 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 -1.028018 -1.203508 -0.256792 2 6 0 -1.421782 -0.006533 0.288088 3 6 0 -0.995579 1.210630 -0.255209 4 1 0 -1.324281 2.126852 0.203246 5 1 0 -0.861023 1.279381 -1.319088 6 1 0 -1.803832 -0.003050 1.293836 7 1 0 -0.835130 -1.273899 -1.309798 8 1 0 -1.319966 -2.127460 0.208601 9 6 0 1.027499 -1.203942 0.256807 10 6 0 1.421677 -0.007128 -0.288078 11 6 0 0.996182 1.210282 0.255218 12 1 0 1.325179 2.126277 -0.203446 13 1 0 0.861746 1.279272 1.319111 14 1 0 1.803568 -0.003882 -1.293888 15 1 0 0.834723 -1.274309 1.309833 16 1 0 1.319145 -2.127989 -0.208615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5783718 3.8929542 2.4187754 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 230.2406917094 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) = -231.619285961 A.U. after 8 cycles Convg = 0.4061D-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 -0.004802849 -0.000042735 -0.001185788 2 6 -0.000184521 -0.000031567 0.000083897 3 6 0.014399362 0.000194252 0.003745455 4 1 0.000096139 -0.000146215 -0.000136793 5 1 0.000005730 0.000044782 0.000063525 6 1 -0.000013172 -0.000000826 0.000021678 7 1 -0.000002084 -0.000000865 -0.000021612 8 1 -0.000003367 -0.000014191 -0.000011798 9 6 0.004809854 -0.000056676 0.001200041 10 6 0.000213240 -0.000023753 -0.000086132 11 6 -0.014428180 0.000177791 -0.003747664 12 1 -0.000089658 -0.000137772 0.000137136 13 1 -0.000002997 0.000035388 -0.000074670 14 1 0.000016329 0.000008185 -0.000022238 15 1 -0.000006016 0.000001851 0.000024315 16 1 -0.000007809 -0.000007650 0.000010647 ------------------------------------------------------------------- Cartesian Forces: Max 0.014428180 RMS 0.003204544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005896692 RMS 0.001265021 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04098 -0.02461 0.02047 0.02121 0.02125 Eigenvalues --- 0.02205 0.02213 0.02321 0.02378 0.02439 Eigenvalues --- 0.02452 0.02715 0.02742 0.02754 0.03000 Eigenvalues --- 0.08040 0.14279 0.14768 0.15522 0.15636 Eigenvalues --- 0.15644 0.15861 0.16000 0.16000 0.16002 Eigenvalues --- 0.16068 0.18175 0.24238 0.33274 0.33794 Eigenvalues --- 0.34513 0.35104 0.36497 0.36498 0.36572 Eigenvalues --- 0.36746 0.36758 0.37044 0.44021 0.46527 Eigenvalues --- 0.49256 0.511411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08831 -0.00780 -0.00861 0.41178 0.15773 R6 R7 R8 R9 R10 1 0.24259 0.09966 -0.00023 0.01117 0.00712 R11 R12 R13 R14 R15 1 -0.38203 -0.21167 -0.11397 -0.21159 -0.11391 R16 R17 R18 R19 R20 1 0.15768 0.24248 -0.08831 -0.00781 -0.00863 R21 R22 R23 R24 A1 1 0.09966 -0.00023 0.01118 0.00713 0.04078 A2 A3 A4 A5 A6 1 0.05769 0.02720 0.01283 0.00185 -0.00619 A7 A8 A9 A10 A11 1 -0.06260 -0.04860 -0.03326 0.04080 0.05770 A12 A13 A14 A15 A16 1 0.02722 0.01281 0.00185 -0.00618 -0.06260 A17 A18 D1 D2 D3 1 -0.04861 -0.03326 0.16054 0.13190 -0.14294 D4 D5 D6 D7 D8 1 -0.17158 -0.17797 0.09064 -0.14805 0.12056 D9 D10 D11 D12 D13 1 0.16048 0.13186 -0.14301 -0.17163 -0.17803 D14 D15 D16 1 0.09068 -0.14813 0.12058 RFO step: Lambda0=1.383017188D-03 Lambda=-2.51468070D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.044 Iteration 1 RMS(Cart)= 0.02541530 RMS(Int)= 0.00067472 Iteration 2 RMS(Cart)= 0.00069155 RMS(Int)= 0.00027584 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00027584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59435 -0.00005 0.00000 -0.00119 -0.00119 2.59317 R2 2.02737 -0.00020 0.00000 0.00471 0.00472 2.03209 R3 2.03136 -0.00053 0.00000 0.00074 0.00076 2.03212 R4 4.00409 0.00115 0.00000 -0.08254 -0.08244 3.92165 R5 4.60145 0.00043 0.00000 -0.08798 -0.08800 4.51345 R6 4.76801 0.00096 0.00000 -0.04112 -0.04116 4.72685 R7 2.64441 0.00027 0.00000 0.00607 0.00607 2.65049 R8 2.03311 0.00002 0.00000 0.00049 0.00049 2.03359 R9 2.03271 0.00167 0.00000 0.00084 0.00086 2.03357 R10 2.03036 0.00078 0.00000 0.00624 0.00625 2.03661 R11 3.88764 -0.00601 0.00000 -0.09738 -0.09728 3.79036 R12 4.71657 -0.00285 0.00000 -0.04336 -0.04340 4.67317 R13 4.60335 -0.00138 0.00000 -0.10318 -0.10320 4.50015 R14 4.71670 -0.00284 0.00000 -0.04334 -0.04338 4.67333 R15 4.60319 -0.00136 0.00000 -0.10315 -0.10317 4.50001 R16 4.60122 0.00044 0.00000 -0.08795 -0.08797 4.51325 R17 4.76788 0.00096 0.00000 -0.04117 -0.04121 4.72667 R18 2.59431 -0.00004 0.00000 -0.00119 -0.00119 2.59313 R19 2.02737 -0.00019 0.00000 0.00472 0.00473 2.03209 R20 2.03138 -0.00054 0.00000 0.00074 0.00076 2.03214 R21 2.64441 0.00026 0.00000 0.00607 0.00607 2.65048 R22 2.03311 0.00002 0.00000 0.00049 0.00049 2.03359 R23 2.03268 0.00169 0.00000 0.00084 0.00087 2.03355 R24 2.03039 0.00077 0.00000 0.00624 0.00625 2.03664 A1 2.09248 0.00009 0.00000 -0.00754 -0.00793 2.08455 A2 2.09403 0.00044 0.00000 -0.00865 -0.00905 2.08498 A3 2.00135 -0.00010 0.00000 -0.00486 -0.00529 1.99606 A4 2.11383 0.00036 0.00000 -0.01763 -0.01797 2.09586 A5 2.06661 -0.00002 0.00000 0.00198 0.00160 2.06821 A6 2.05823 -0.00025 0.00000 0.00214 0.00175 2.05998 A7 2.07442 -0.00138 0.00000 -0.01155 -0.01214 2.06228 A8 2.06954 -0.00049 0.00000 -0.01253 -0.01310 2.05644 A9 1.98839 0.00017 0.00000 -0.00840 -0.00909 1.97931 A10 2.09250 0.00008 0.00000 -0.00754 -0.00793 2.08457 A11 2.09399 0.00044 0.00000 -0.00864 -0.00904 2.08495 A12 2.00131 -0.00009 0.00000 -0.00486 -0.00529 1.99602 A13 2.11396 0.00033 0.00000 -0.01763 -0.01798 2.09599 A14 2.06650 0.00001 0.00000 0.00199 0.00160 2.06810 A15 2.05822 -0.00024 0.00000 0.00213 0.00175 2.05997 A16 2.07438 -0.00138 0.00000 -0.01155 -0.01214 2.06224 A17 2.06966 -0.00051 0.00000 -0.01253 -0.01310 2.05655 A18 1.98842 0.00017 0.00000 -0.00840 -0.00909 1.97933 D1 -0.54066 0.00048 0.00000 -0.06863 -0.06852 -0.60918 D2 2.92357 0.00017 0.00000 -0.02161 -0.02157 2.90200 D3 3.08015 -0.00051 0.00000 -0.01774 -0.01777 3.06238 D4 0.26119 -0.00082 0.00000 0.02928 0.02918 0.29038 D5 -3.13756 -0.00215 0.00000 0.01388 0.01400 -3.12356 D6 0.60035 0.00084 0.00000 0.07458 0.07438 0.67473 D7 -0.31711 -0.00180 0.00000 -0.03293 -0.03274 -0.34985 D8 -2.86238 0.00119 0.00000 0.02777 0.02764 -2.83474 D9 -0.54063 0.00047 0.00000 -0.06863 -0.06852 -0.60914 D10 2.92357 0.00017 0.00000 -0.02160 -0.02156 2.90201 D11 3.08034 -0.00052 0.00000 -0.01778 -0.01781 3.06253 D12 0.26136 -0.00083 0.00000 0.02925 0.02915 0.29051 D13 -3.13742 -0.00216 0.00000 0.01386 0.01397 -3.12344 D14 0.60029 0.00085 0.00000 0.07460 0.07439 0.67468 D15 -0.31695 -0.00181 0.00000 -0.03296 -0.03277 -0.34973 D16 -2.86243 0.00120 0.00000 0.02777 0.02764 -2.83479 Item Value Threshold Converged? Maximum Force 0.006009 0.000450 NO RMS Force 0.001279 0.000300 NO Maximum Displacement 0.070530 0.001800 NO RMS Displacement 0.025353 0.001200 NO Predicted change in Energy=-2.149879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009440 -1.197323 -0.241200 2 6 0 -1.441377 -0.009097 0.292282 3 6 0 -0.975882 1.206547 -0.229969 4 1 0 -1.321748 2.119453 0.222811 5 1 0 -0.848795 1.279598 -1.297684 6 1 0 -1.841728 -0.010106 1.291168 7 1 0 -0.816795 -1.263556 -1.297065 8 1 0 -1.314701 -2.123010 0.213001 9 6 0 1.008958 -1.197776 0.241220 10 6 0 1.441283 -0.009721 -0.292275 11 6 0 0.976444 1.206174 0.229969 12 1 0 1.322609 2.118855 -0.223009 13 1 0 0.849462 1.279452 1.297695 14 1 0 1.841490 -0.010965 -1.291221 15 1 0 0.816406 -1.263980 1.297103 16 1 0 1.313919 -2.123564 -0.213002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372244 0.000000 3 C 2.404130 1.402577 0.000000 4 H 3.363606 2.133041 1.076119 0.000000 5 H 2.697610 2.130699 1.077730 1.800263 0.000000 6 H 2.109583 1.076130 2.131618 2.438604 3.058007 7 H 1.075336 2.118913 2.695443 3.742960 2.543355 8 H 1.075351 2.119188 3.375940 4.242480 3.751930 9 C 2.075249 2.723914 3.153154 4.054201 3.457869 10 C 2.723793 2.941333 2.706636 3.526051 2.813832 11 C 3.153178 2.706774 2.005772 2.473018 2.381305 12 H 4.054111 3.526091 2.472937 2.681675 2.564035 13 H 3.458053 2.814099 2.381376 2.564201 3.101623 14 H 3.261562 3.644818 3.247488 4.103297 2.983828 15 H 2.388416 2.771638 3.412880 4.144083 3.996949 16 H 2.501343 3.509692 4.041425 5.013967 4.175569 6 7 8 9 10 6 H 0.000000 7 H 3.052962 0.000000 8 H 2.429931 1.807448 0.000000 9 C 3.261804 2.388309 2.501248 0.000000 10 C 3.644922 2.771393 3.509522 1.372224 0.000000 11 C 3.247704 3.412785 4.041422 2.404196 1.402574 12 H 4.103442 4.143832 5.013873 3.363618 2.133006 13 H 2.984209 3.997009 4.175752 2.697821 2.130781 14 H 4.498314 2.938621 4.084722 2.109504 1.076132 15 H 2.939032 3.065460 2.540634 1.075336 2.118905 16 H 4.085014 2.540619 2.662916 1.075361 2.119160 11 12 13 14 15 11 C 0.000000 12 H 1.076106 0.000000 13 H 1.077745 1.800279 0.000000 14 H 2.131607 2.438534 3.058069 0.000000 15 H 2.695560 3.743067 2.543647 3.052910 0.000000 16 H 3.375983 4.242439 3.752126 2.429806 1.807435 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 -1.004242 -1.197472 -0.260824 2 6 0 -1.446797 -0.009360 0.264143 3 6 0 -0.971527 1.206407 -0.248937 4 1 0 -1.326384 2.119221 0.197020 5 1 0 -0.823679 1.279497 -1.313973 6 1 0 -1.866535 -0.010479 1.255039 7 1 0 -0.791043 -1.263648 -1.312734 8 1 0 -1.318057 -2.123240 0.187342 9 6 0 1.004373 -1.197410 0.260832 10 6 0 1.446706 -0.009240 -0.264136 11 6 0 0.971467 1.206532 0.248954 12 1 0 1.326158 2.119304 -0.197191 13 1 0 0.823685 1.279770 1.314003 14 1 0 1.866301 -0.010375 -1.255094 15 1 0 0.791301 -1.263670 1.312763 16 1 0 1.318365 -2.123116 -0.187363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6340293 3.9218014 2.4318129 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 230.9410488747 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) = -231.619173678 A.U. after 12 cycles Convg = 0.2158D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009983550 -0.003763847 -0.008071964 2 6 0.007951360 0.000684992 0.003615957 3 6 0.011840742 0.002889428 -0.004638415 4 1 0.001242916 0.000682525 0.000083901 5 1 -0.001450940 0.000296637 0.001681172 6 1 -0.000084177 0.000048519 -0.000144080 7 1 -0.000625705 -0.000252352 0.001604908 8 1 0.000900130 -0.000590680 -0.000131994 9 6 0.009983522 -0.003773729 0.008086999 10 6 -0.007924075 0.000697606 -0.003617712 11 6 -0.011862560 0.002880544 0.004636877 12 1 -0.001235481 0.000690874 -0.000082611 13 1 0.001453920 0.000286802 -0.001693058 14 1 0.000087539 0.000056871 0.000143821 15 1 0.000617828 -0.000249599 -0.001603360 16 1 -0.000911467 -0.000584591 0.000129559 ------------------------------------------------------------------- Cartesian Forces: Max 0.011862560 RMS 0.004268608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008376763 RMS 0.002937727 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04082 0.00464 0.02047 0.02125 0.02161 Eigenvalues --- 0.02216 0.02217 0.02386 0.02479 0.02490 Eigenvalues --- 0.02564 0.02827 0.02856 0.03176 0.03563 Eigenvalues --- 0.08643 0.13713 0.14468 0.15385 0.15517 Eigenvalues --- 0.15544 0.15836 0.16000 0.16000 0.16004 Eigenvalues --- 0.16164 0.18099 0.25768 0.33383 0.33873 Eigenvalues --- 0.34420 0.35038 0.36497 0.36498 0.36572 Eigenvalues --- 0.36761 0.36768 0.37999 0.44112 0.46715 Eigenvalues --- 0.49296 0.513681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.08743 0.00683 0.00798 -0.37319 -0.12046 R6 R7 R8 R9 R10 1 -0.22016 -0.10272 0.00005 -0.01181 -0.00847 R11 R12 R13 R14 R15 1 0.42751 0.23770 0.15709 0.23763 0.15703 R16 R17 R18 R19 R20 1 -0.12043 -0.22005 0.08743 0.00683 0.00800 R21 R22 R23 R24 A1 1 -0.10272 0.00004 -0.01181 -0.00847 -0.04223 A2 A3 A4 A5 A6 1 -0.05734 -0.02935 -0.00767 -0.00185 0.00598 A7 A8 A9 A10 A11 1 0.07108 0.05714 0.04359 -0.04225 -0.05734 A12 A13 A14 A15 A16 1 -0.02937 -0.00765 -0.00185 0.00598 0.07107 A17 A18 D1 D2 D3 1 0.05715 0.04359 -0.12927 -0.11994 0.14763 D4 D5 D6 D7 D8 1 0.15696 0.16824 -0.11584 0.15734 -0.12674 D9 D10 D11 D12 D13 1 -0.12921 -0.11990 0.14771 0.15701 0.16830 D14 D15 D16 1 -0.11588 0.15743 -0.12676 RFO step: Lambda0=2.044234887D-03 Lambda=-2.50891446D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.05039329 RMS(Int)= 0.00132494 Iteration 2 RMS(Cart)= 0.00124648 RMS(Int)= 0.00027231 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00027231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59317 0.00318 0.00000 0.02375 0.02374 2.61691 R2 2.03209 -0.00337 0.00000 -0.00490 -0.00492 2.02717 R3 2.03212 0.00044 0.00000 0.00017 0.00013 2.03224 R4 3.92165 -0.00001 0.00000 -0.13853 -0.13881 3.78284 R5 4.51345 0.00339 0.00000 -0.05601 -0.05596 4.45749 R6 4.72685 -0.00043 0.00000 -0.12784 -0.12775 4.59910 R7 2.65049 0.00297 0.00000 -0.01028 -0.01027 2.64022 R8 2.03359 -0.00010 0.00000 0.00014 0.00014 2.03373 R9 2.03357 0.00360 0.00000 0.00320 0.00326 2.03683 R10 2.03661 -0.00335 0.00000 -0.00759 -0.00757 2.02905 R11 3.79036 -0.00838 0.00000 0.00510 0.00540 3.79577 R12 4.67317 -0.00555 0.00000 -0.06879 -0.06888 4.60429 R13 4.50015 0.00278 0.00000 0.04966 0.04962 4.54976 R14 4.67333 -0.00555 0.00000 -0.06901 -0.06910 4.60423 R15 4.50001 0.00280 0.00000 0.05001 0.04997 4.54998 R16 4.51325 0.00341 0.00000 -0.05550 -0.05546 4.45779 R17 4.72667 -0.00042 0.00000 -0.12768 -0.12759 4.59908 R18 2.59313 0.00320 0.00000 0.02377 0.02376 2.61689 R19 2.03209 -0.00336 0.00000 -0.00488 -0.00490 2.02719 R20 2.03214 0.00044 0.00000 0.00017 0.00011 2.03225 R21 2.65048 0.00296 0.00000 -0.01031 -0.01030 2.64018 R22 2.03359 -0.00010 0.00000 0.00015 0.00015 2.03374 R23 2.03355 0.00361 0.00000 0.00321 0.00326 2.03681 R24 2.03664 -0.00335 0.00000 -0.00761 -0.00758 2.02906 A1 2.08455 0.00148 0.00000 -0.00265 -0.00299 2.08156 A2 2.08498 0.00079 0.00000 -0.00731 -0.00761 2.07737 A3 1.99606 -0.00082 0.00000 -0.01351 -0.01393 1.98213 A4 2.09586 0.00641 0.00000 0.00680 0.00680 2.10266 A5 2.06821 -0.00235 0.00000 -0.00459 -0.00459 2.06361 A6 2.05998 -0.00278 0.00000 -0.00508 -0.00510 2.05488 A7 2.06228 -0.00184 0.00000 0.01094 0.01024 2.07252 A8 2.05644 0.00124 0.00000 0.01967 0.01900 2.07544 A9 1.97931 -0.00040 0.00000 0.00713 0.00637 1.98568 A10 2.08457 0.00147 0.00000 -0.00268 -0.00302 2.08155 A11 2.08495 0.00079 0.00000 -0.00728 -0.00759 2.07737 A12 1.99602 -0.00081 0.00000 -0.01349 -0.01391 1.98211 A13 2.09599 0.00638 0.00000 0.00666 0.00665 2.10264 A14 2.06810 -0.00233 0.00000 -0.00450 -0.00451 2.06360 A15 2.05997 -0.00278 0.00000 -0.00509 -0.00511 2.05486 A16 2.06224 -0.00184 0.00000 0.01095 0.01026 2.07250 A17 2.05655 0.00122 0.00000 0.01954 0.01887 2.07542 A18 1.97933 -0.00040 0.00000 0.00711 0.00635 1.98568 D1 -0.60918 0.00393 0.00000 -0.04022 -0.04009 -0.64927 D2 2.90200 0.00072 0.00000 -0.03048 -0.03036 2.87164 D3 3.06238 0.00116 0.00000 0.01261 0.01246 3.07484 D4 0.29038 -0.00205 0.00000 0.02234 0.02219 0.31257 D5 -3.12356 -0.00426 0.00000 0.03449 0.03461 -3.08896 D6 0.67473 -0.00255 0.00000 -0.02703 -0.02718 0.64755 D7 -0.34985 -0.00099 0.00000 0.02489 0.02501 -0.32484 D8 -2.83474 0.00072 0.00000 -0.03663 -0.03678 -2.87152 D9 -0.60914 0.00392 0.00000 -0.04042 -0.04030 -0.64944 D10 2.90201 0.00071 0.00000 -0.03050 -0.03037 2.87164 D11 3.06253 0.00115 0.00000 0.01234 0.01219 3.07472 D12 0.29051 -0.00205 0.00000 0.02226 0.02211 0.31262 D13 -3.12344 -0.00426 0.00000 0.03454 0.03465 -3.08879 D14 0.67468 -0.00254 0.00000 -0.02677 -0.02691 0.64777 D15 -0.34973 -0.00100 0.00000 0.02477 0.02489 -0.32484 D16 -2.83479 0.00073 0.00000 -0.03653 -0.03668 -2.87146 Item Value Threshold Converged? Maximum Force 0.008377 0.000450 NO RMS Force 0.002938 0.000300 NO Maximum Displacement 0.100714 0.001800 NO RMS Displacement 0.050124 0.001200 NO Predicted change in Energy=-2.686871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975101 -1.207650 -0.226939 2 6 0 -1.410741 0.004203 0.282296 3 6 0 -0.966332 1.206872 -0.272768 4 1 0 -1.284210 2.133752 0.176219 5 1 0 -0.824227 1.267041 -1.335346 6 1 0 -1.788433 0.026897 1.289795 7 1 0 -0.833095 -1.311153 -1.285181 8 1 0 -1.282581 -2.117647 0.256677 9 6 0 0.974563 -1.207998 0.226914 10 6 0 1.410896 0.003634 -0.282223 11 6 0 0.966828 1.206488 0.272663 12 1 0 1.285129 2.133202 -0.176350 13 1 0 0.824606 1.266788 1.335225 14 1 0 1.788773 0.026137 -1.289659 15 1 0 0.832323 -1.311440 1.285142 16 1 0 1.281710 -2.118146 -0.256639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384807 0.000000 3 C 2.414972 1.397142 0.000000 4 H 3.379800 2.135940 1.077842 0.000000 5 H 2.715774 2.134368 1.073726 1.802111 0.000000 6 H 2.118040 1.076206 2.123627 2.435802 3.059251 7 H 1.072733 2.126223 2.717201 3.769160 2.578698 8 H 1.075417 2.125871 3.381235 4.252160 3.768387 9 C 2.001792 2.676224 3.138208 4.033847 3.435422 10 C 2.676425 2.877554 2.664411 3.465714 2.775076 11 C 3.138273 2.664286 2.008632 2.436451 2.407746 12 H 4.033918 3.465647 2.436486 2.593417 2.557908 13 H 3.435425 2.774808 2.407632 2.557739 3.138567 14 H 3.207898 3.564887 3.165250 4.004256 2.893044 15 H 2.358801 2.787105 3.464698 4.192704 4.032329 16 H 2.433738 3.470463 4.013689 4.984972 4.130142 6 7 8 9 10 6 H 0.000000 7 H 3.055086 0.000000 8 H 2.433574 1.797163 0.000000 9 C 3.207620 2.358961 2.433730 0.000000 10 C 3.564756 2.787487 3.470600 1.384796 0.000000 11 C 3.165037 3.464840 4.013722 2.414932 1.397123 12 H 4.004108 4.192847 4.985013 3.379747 2.135904 13 H 2.892640 4.032404 4.130121 2.715770 2.134346 14 H 4.410214 2.943222 4.052182 2.118023 1.076209 15 H 2.942707 3.062707 2.486066 1.072743 2.126217 16 H 4.051967 2.486269 2.615164 1.075422 2.125863 11 12 13 14 15 11 C 0.000000 12 H 1.077834 0.000000 13 H 1.073732 1.802113 0.000000 14 H 2.123599 2.435742 3.059224 0.000000 15 H 2.717198 3.769157 2.578726 3.055079 0.000000 16 H 3.381198 4.252108 3.768389 2.433556 1.797168 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 0.973787 1.208051 -0.233724 2 6 0 1.412685 -0.003895 0.272485 3 6 0 0.964153 -1.206469 -0.279456 4 1 0 1.284937 -2.133416 0.167322 5 1 0 0.814646 -1.266620 -1.341020 6 1 0 1.797371 -0.026661 1.277332 7 1 0 0.824445 1.311573 -1.290954 8 1 0 1.284829 2.117984 0.247728 9 6 0 -0.972672 1.208846 0.233681 10 6 0 -1.412811 -0.002694 -0.272391 11 6 0 -0.965166 -1.205641 0.279409 12 1 0 -1.286793 -2.132289 -0.167365 13 1 0 -0.815570 -1.265960 1.340957 14 1 0 -1.797693 -0.025124 -1.277174 15 1 0 -0.823051 1.312269 1.290892 16 1 0 -1.282970 2.119057 -0.247737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5828594 4.0671154 2.4805415 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 232.0114580087 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) = -231.618879274 A.U. after 13 cycles Convg = 0.4675D-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 -0.002575057 -0.002296301 -0.003014550 2 6 0.001589160 0.005798525 0.000260826 3 6 -0.000152151 -0.002192963 0.005945457 4 1 -0.000778782 -0.001152155 -0.001008893 5 1 0.001216374 -0.000217565 -0.000276489 6 1 -0.000299615 -0.000163975 -0.000302746 7 1 -0.000914352 0.000561940 -0.001462592 8 1 -0.000750952 -0.000331037 0.000139963 9 6 0.002580992 -0.002332066 0.003036289 10 6 -0.001613263 0.005791973 -0.000301455 11 6 0.000153306 -0.002173092 -0.005920353 12 1 0.000779647 -0.001145111 0.001009730 13 1 -0.001212031 -0.000213206 0.000272047 14 1 0.000300772 -0.000165062 0.000304074 15 1 0.000923642 0.000559867 0.001455638 16 1 0.000752309 -0.000329772 -0.000136945 ------------------------------------------------------------------- Cartesian Forces: Max 0.005945457 RMS 0.002102619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004033320 RMS 0.001323009 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04922 0.00175 0.02047 0.02124 0.02164 Eigenvalues --- 0.02214 0.02372 0.02387 0.02498 0.02502 Eigenvalues --- 0.02766 0.02836 0.03147 0.03219 0.04237 Eigenvalues --- 0.08716 0.13989 0.14435 0.15402 0.15503 Eigenvalues --- 0.15603 0.15883 0.16000 0.16000 0.16005 Eigenvalues --- 0.16229 0.18012 0.25933 0.33011 0.33814 Eigenvalues --- 0.34576 0.34994 0.36497 0.36499 0.36570 Eigenvalues --- 0.36749 0.36820 0.38300 0.44028 0.46981 Eigenvalues --- 0.49232 0.513841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09631 -0.00773 -0.01053 0.42147 0.11088 R6 R7 R8 R9 R10 1 0.27861 0.11360 0.00052 0.02133 -0.00025 R11 R12 R13 R14 R15 1 -0.37865 -0.21668 -0.07162 -0.21669 -0.07124 R16 R17 R18 R19 R20 1 0.11127 0.27856 -0.09639 -0.00764 -0.01052 R21 R22 R23 R24 A1 1 0.11347 0.00052 0.02129 -0.00018 0.04945 A2 A3 A4 A5 A6 1 0.06474 0.03276 0.01699 0.00185 -0.01220 A7 A8 A9 A10 A11 1 -0.06697 -0.04166 -0.03374 0.04934 0.06470 A12 A13 A14 A15 A16 1 0.03277 0.01680 0.00189 -0.01217 -0.06697 A17 A18 D1 D2 D3 1 -0.04179 -0.03371 0.13275 0.11602 -0.15120 D4 D5 D6 D7 D8 1 -0.16793 -0.18032 0.08655 -0.16074 0.10612 D9 D10 D11 D12 D13 1 0.13234 0.11592 -0.15135 -0.16777 -0.18010 D14 D15 D16 1 0.08690 -0.16083 0.10617 RFO step: Lambda0=1.275335782D-07 Lambda=-1.42866644D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.09944262 RMS(Int)= 0.00576047 Iteration 2 RMS(Cart)= 0.00493349 RMS(Int)= 0.00053648 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00053647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61691 0.00232 0.00000 0.00724 0.00725 2.62416 R2 2.02717 -0.00005 0.00000 -0.00131 -0.00150 2.02567 R3 2.03224 0.00043 0.00000 0.00138 0.00094 2.03318 R4 3.78284 0.00041 0.00000 -0.06884 -0.07083 3.71201 R5 4.45749 0.00249 0.00000 0.03642 0.03675 4.49424 R6 4.59910 0.00022 0.00000 -0.10243 -0.10166 4.49744 R7 2.64022 -0.00403 0.00000 -0.00046 -0.00047 2.63974 R8 2.03373 -0.00018 0.00000 -0.00027 -0.00027 2.03346 R9 2.03683 -0.00188 0.00000 -0.00442 -0.00488 2.03195 R10 2.02905 0.00195 0.00000 0.00432 0.00410 2.03315 R11 3.79577 -0.00015 0.00000 -0.08845 -0.09054 3.70522 R12 4.60429 0.00120 0.00000 -0.04322 -0.04246 4.56183 R13 4.54976 -0.00269 0.00000 -0.13979 -0.13937 4.41039 R14 4.60423 0.00121 0.00000 -0.04306 -0.04231 4.56192 R15 4.54998 -0.00271 0.00000 -0.14045 -0.14004 4.40994 R16 4.45779 0.00247 0.00000 0.03560 0.03594 4.49373 R17 4.59908 0.00021 0.00000 -0.10239 -0.10162 4.49746 R18 2.61689 0.00234 0.00000 0.00730 0.00731 2.62420 R19 2.02719 -0.00007 0.00000 -0.00137 -0.00156 2.02563 R20 2.03225 0.00043 0.00000 0.00138 0.00093 2.03318 R21 2.64018 -0.00400 0.00000 -0.00037 -0.00038 2.63980 R22 2.03374 -0.00018 0.00000 -0.00027 -0.00027 2.03347 R23 2.03681 -0.00188 0.00000 -0.00439 -0.00485 2.03196 R24 2.02906 0.00193 0.00000 0.00428 0.00405 2.03311 A1 2.08156 -0.00027 0.00000 -0.00014 -0.00001 2.08155 A2 2.07737 -0.00008 0.00000 -0.00107 -0.00072 2.07665 A3 1.98213 0.00050 0.00000 -0.00125 -0.00130 1.98082 A4 2.10266 -0.00042 0.00000 -0.00574 -0.00612 2.09653 A5 2.06361 -0.00004 0.00000 -0.00112 -0.00100 2.06261 A6 2.05488 0.00067 0.00000 0.00322 0.00332 2.05820 A7 2.07252 0.00016 0.00000 -0.00406 -0.00383 2.06869 A8 2.07544 -0.00101 0.00000 -0.00803 -0.00804 2.06740 A9 1.98568 0.00017 0.00000 -0.00622 -0.00651 1.97917 A10 2.08155 -0.00026 0.00000 -0.00004 0.00009 2.08164 A11 2.07737 -0.00007 0.00000 -0.00104 -0.00069 2.07668 A12 1.98211 0.00049 0.00000 -0.00123 -0.00128 1.98083 A13 2.10264 -0.00041 0.00000 -0.00559 -0.00598 2.09666 A14 2.06360 -0.00004 0.00000 -0.00111 -0.00098 2.06262 A15 2.05486 0.00066 0.00000 0.00324 0.00334 2.05820 A16 2.07250 0.00016 0.00000 -0.00405 -0.00382 2.06869 A17 2.07542 -0.00100 0.00000 -0.00795 -0.00796 2.06747 A18 1.98568 0.00016 0.00000 -0.00624 -0.00653 1.97915 D1 -0.64927 0.00127 0.00000 0.00055 0.00066 -0.64861 D2 2.87164 0.00051 0.00000 0.01050 0.01087 2.88252 D3 3.07484 0.00083 0.00000 0.00553 0.00485 3.07969 D4 0.31257 0.00007 0.00000 0.01548 0.01506 0.32763 D5 -3.08896 -0.00060 0.00000 0.01755 0.01826 -3.07070 D6 0.64755 0.00057 0.00000 0.05249 0.05228 0.69983 D7 -0.32484 0.00001 0.00000 0.00674 0.00717 -0.31767 D8 -2.87152 0.00118 0.00000 0.04169 0.04118 -2.83033 D9 -0.64944 0.00129 0.00000 0.00112 0.00122 -0.64822 D10 2.87164 0.00052 0.00000 0.01054 0.01090 2.88254 D11 3.07472 0.00083 0.00000 0.00581 0.00513 3.07986 D12 0.31262 0.00006 0.00000 0.01523 0.01482 0.32743 D13 -3.08879 -0.00060 0.00000 0.01702 0.01773 -3.07106 D14 0.64777 0.00055 0.00000 0.05186 0.05163 0.69940 D15 -0.32484 0.00002 0.00000 0.00674 0.00717 -0.31767 D16 -2.87146 0.00117 0.00000 0.04158 0.04107 -2.83040 Item Value Threshold Converged? Maximum Force 0.004033 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.244475 0.001800 NO RMS Displacement 0.098728 0.001200 NO Predicted change in Energy=-7.172343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937854 -1.198188 -0.292113 2 6 0 -1.398542 -0.021113 0.282860 3 6 0 -0.959415 1.213806 -0.200307 4 1 0 -1.280291 2.106718 0.305590 5 1 0 -0.853110 1.339867 -1.263490 6 1 0 -1.780397 -0.062098 1.288055 7 1 0 -0.780257 -1.237117 -1.351687 8 1 0 -1.242741 -2.139249 0.131015 9 6 0 0.937521 -1.198691 0.292257 10 6 0 1.398236 -0.021757 -0.283032 11 6 0 0.959941 1.213419 0.200315 12 1 0 1.281137 2.106164 -0.305687 13 1 0 0.853991 1.339568 1.263503 14 1 0 1.779726 -0.062934 -1.288359 15 1 0 0.780245 -1.237540 1.351862 16 1 0 1.241916 -2.139873 -0.130958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388645 0.000000 3 C 2.413837 1.396893 0.000000 4 H 3.375932 2.131236 1.075260 0.000000 5 H 2.718912 2.130953 1.075895 1.797931 0.000000 6 H 2.120734 1.076062 2.125362 2.432921 3.055446 7 H 1.071937 2.129010 2.713816 3.765347 2.579522 8 H 1.075912 2.129279 3.381275 4.249720 3.768382 9 C 1.964312 2.616099 3.108236 3.980527 3.474333 10 C 2.615605 2.853455 2.663077 3.471511 2.807824 11 C 3.108047 2.663330 1.960720 2.414064 2.333638 12 H 3.980307 3.471653 2.414017 2.633358 2.461627 13 H 3.474314 2.808384 2.333880 2.461966 3.049572 14 H 3.109107 3.545683 3.211980 4.075753 2.983336 15 H 2.378249 2.714697 3.383008 4.065041 4.018824 16 H 2.379944 3.410631 4.012209 4.958390 4.216675 6 7 8 9 10 6 H 0.000000 7 H 3.057644 0.000000 8 H 2.437698 1.796145 0.000000 9 C 3.109749 2.377980 2.379956 0.000000 10 C 3.545934 2.713845 3.410273 1.388664 0.000000 11 C 3.212409 3.382621 4.012105 2.413966 1.396921 12 H 4.076072 4.064602 4.958245 3.376044 2.131261 13 H 2.984170 4.018618 4.216750 2.719017 2.131004 14 H 4.394586 2.817131 3.932049 2.120755 1.076064 15 H 2.818266 3.121594 2.529035 1.071918 2.129066 16 H 3.932572 2.528701 2.498429 1.075913 2.129313 11 12 13 14 15 11 C 0.000000 12 H 1.075267 0.000000 13 H 1.075875 1.797910 0.000000 14 H 2.125389 2.432945 3.055487 0.000000 15 H 2.713955 3.765464 2.579677 3.057684 0.000000 16 H 3.381392 4.249811 3.768489 2.437723 1.796134 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 0.930034 -1.200084 0.303579 2 6 0 1.401807 -0.024660 -0.265757 3 6 0 0.961109 1.211815 0.211972 4 1 0 1.291248 2.103568 -0.289993 5 1 0 0.842262 1.338321 1.273773 6 1 0 1.795768 -0.067045 -1.266211 7 1 0 0.759369 -1.238388 1.361149 8 1 0 1.236790 -2.142229 -0.115765 9 6 0 -0.938052 -1.194102 -0.303660 10 6 0 -1.401662 -0.015531 0.265922 11 6 0 -0.953198 1.218078 -0.212070 12 1 0 -1.277443 2.111971 0.289944 13 1 0 -0.833829 1.343781 -1.273888 14 1 0 -1.795547 -0.055308 1.266515 15 1 0 -0.767979 -1.233575 -1.361264 16 1 0 -1.250868 -2.134188 0.115831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896301 4.1753339 2.5224863 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 233.2003128869 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) = -231.617849412 A.U. after 13 cycles Convg = 0.5126D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005969703 -0.001770376 0.004937076 2 6 -0.000948053 0.004315520 0.000207405 3 6 -0.002251648 -0.002983453 -0.004805876 4 1 -0.000746070 0.000674944 0.000122604 5 1 -0.001490752 -0.000233718 0.000310854 6 1 -0.000037114 -0.000491949 -0.000191068 7 1 0.001267366 0.000498465 -0.001528697 8 1 -0.002731766 -0.000020574 -0.000496941 9 6 0.005936983 -0.001707801 -0.004984231 10 6 0.001022077 0.004327019 -0.000133878 11 6 0.002246430 -0.003033363 0.004760569 12 1 0.000742036 0.000666767 -0.000125509 13 1 0.001478388 -0.000243668 -0.000296871 14 1 0.000033032 -0.000491772 0.000192092 15 1 -0.001280824 0.000510056 0.001541217 16 1 0.002729618 -0.000016095 0.000491257 ------------------------------------------------------------------- Cartesian Forces: Max 0.005969703 RMS 0.002374592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005445617 RMS 0.002181910 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04899 -0.00077 0.02047 0.02124 0.02158 Eigenvalues --- 0.02213 0.02386 0.02423 0.02514 0.02601 Eigenvalues --- 0.02810 0.02896 0.03195 0.03654 0.07039 Eigenvalues --- 0.08933 0.13878 0.14344 0.15371 0.15470 Eigenvalues --- 0.15585 0.15883 0.16000 0.16000 0.16217 Eigenvalues --- 0.16284 0.17954 0.26117 0.32857 0.33773 Eigenvalues --- 0.34529 0.34960 0.36497 0.36499 0.36572 Eigenvalues --- 0.36736 0.37806 0.38313 0.43953 0.47025 Eigenvalues --- 0.49306 0.514081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09751 -0.01337 -0.00704 0.41931 0.14389 R6 R7 R8 R9 R10 1 0.25645 0.11533 0.00071 0.01915 0.00453 R11 R12 R13 R14 R15 1 -0.37935 -0.20194 -0.09684 -0.20174 -0.09674 R16 R17 R18 R19 R20 1 0.14387 0.25624 -0.09752 -0.01336 -0.00705 R21 R22 R23 R24 A1 1 0.11530 0.00072 0.01915 0.00454 0.05621 A2 A3 A4 A5 A6 1 0.06375 0.03271 0.01911 0.00098 -0.01237 A7 A8 A9 A10 A11 1 -0.06779 -0.04853 -0.03780 0.05619 0.06375 A12 A13 A14 A15 A16 1 0.03267 0.01909 0.00099 -0.01239 -0.06783 A17 A18 D1 D2 D3 1 -0.04856 -0.03780 0.14959 0.13057 -0.14266 D4 D5 D6 D7 D8 1 -0.16169 -0.17536 0.09508 -0.15349 0.11695 D9 D10 D11 D12 D13 1 0.14951 0.13057 -0.14278 -0.16173 -0.17539 D14 D15 D16 1 0.09520 -0.15359 0.11700 RFO step: Lambda0=3.268062993D-05 Lambda=-3.06141254D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.02472993 RMS(Int)= 0.00019243 Iteration 2 RMS(Cart)= 0.00039543 RMS(Int)= 0.00007245 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62416 0.00150 0.00000 -0.00482 -0.00482 2.61934 R2 2.02567 0.00401 0.00000 -0.00179 -0.00180 2.02387 R3 2.03318 -0.00255 0.00000 0.00090 0.00088 2.03406 R4 3.71201 0.00365 0.00000 0.08326 0.08320 3.79521 R5 4.49424 -0.00410 0.00000 0.04786 0.04787 4.54211 R6 4.49744 0.00541 0.00000 0.08696 0.08699 4.58443 R7 2.63974 -0.00228 0.00000 -0.00645 -0.00645 2.63330 R8 2.03346 -0.00015 0.00000 0.00005 0.00005 2.03352 R9 2.03195 0.00149 0.00000 0.00056 0.00053 2.03248 R10 2.03315 -0.00264 0.00000 0.00084 0.00083 2.03397 R11 3.70522 0.00129 0.00000 0.11596 0.11578 3.82101 R12 4.56183 -0.00106 0.00000 0.10191 0.10197 4.66380 R13 4.41039 0.00387 0.00000 0.09450 0.09453 4.50492 R14 4.56192 -0.00107 0.00000 0.10224 0.10231 4.66423 R15 4.40994 0.00393 0.00000 0.09464 0.09467 4.50461 R16 4.49373 -0.00404 0.00000 0.04800 0.04801 4.54174 R17 4.49746 0.00545 0.00000 0.08657 0.08659 4.58406 R18 2.62420 0.00145 0.00000 -0.00481 -0.00481 2.61938 R19 2.02563 0.00406 0.00000 -0.00180 -0.00180 2.02383 R20 2.03318 -0.00254 0.00000 0.00089 0.00088 2.03406 R21 2.63980 -0.00235 0.00000 -0.00644 -0.00645 2.63335 R22 2.03347 -0.00015 0.00000 0.00006 0.00006 2.03352 R23 2.03196 0.00147 0.00000 0.00058 0.00054 2.03250 R24 2.03311 -0.00260 0.00000 0.00084 0.00082 2.03393 A1 2.08155 -0.00202 0.00000 0.00373 0.00370 2.08525 A2 2.07665 0.00105 0.00000 0.00067 0.00065 2.07730 A3 1.98082 0.00060 0.00000 0.00392 0.00387 1.98470 A4 2.09653 -0.00131 0.00000 0.00837 0.00822 2.10475 A5 2.06261 0.00072 0.00000 0.00151 0.00139 2.06400 A6 2.05820 0.00044 0.00000 -0.00010 -0.00023 2.05797 A7 2.06869 -0.00081 0.00000 0.00635 0.00625 2.07494 A8 2.06740 0.00096 0.00000 0.00307 0.00295 2.07035 A9 1.97917 0.00006 0.00000 0.00741 0.00725 1.98642 A10 2.08164 -0.00204 0.00000 0.00375 0.00371 2.08535 A11 2.07668 0.00103 0.00000 0.00071 0.00068 2.07736 A12 1.98083 0.00062 0.00000 0.00391 0.00387 1.98470 A13 2.09666 -0.00136 0.00000 0.00837 0.00823 2.10488 A14 2.06262 0.00074 0.00000 0.00149 0.00137 2.06399 A15 2.05820 0.00046 0.00000 -0.00014 -0.00027 2.05793 A16 2.06869 -0.00080 0.00000 0.00629 0.00619 2.07488 A17 2.06747 0.00092 0.00000 0.00306 0.00294 2.07041 A18 1.97915 0.00007 0.00000 0.00739 0.00723 1.98638 D1 -0.64861 -0.00204 0.00000 0.03907 0.03910 -0.60951 D2 2.88252 -0.00174 0.00000 0.01149 0.01150 2.89401 D3 3.07969 -0.00157 0.00000 0.02246 0.02244 3.10213 D4 0.32763 -0.00127 0.00000 -0.00513 -0.00517 0.32246 D5 -3.07070 -0.00109 0.00000 -0.01768 -0.01760 -3.08829 D6 0.69983 -0.00146 0.00000 -0.04836 -0.04842 0.65141 D7 -0.31767 -0.00133 0.00000 0.01019 0.01026 -0.30741 D8 -2.83033 -0.00169 0.00000 -0.02050 -0.02056 -2.85090 D9 -0.64822 -0.00208 0.00000 0.03896 0.03899 -0.60923 D10 2.88254 -0.00175 0.00000 0.01150 0.01151 2.89405 D11 3.07986 -0.00156 0.00000 0.02224 0.02222 3.10208 D12 0.32743 -0.00123 0.00000 -0.00521 -0.00525 0.32218 D13 -3.07106 -0.00107 0.00000 -0.01767 -0.01758 -3.08864 D14 0.69940 -0.00141 0.00000 -0.04819 -0.04825 0.65115 D15 -0.31767 -0.00134 0.00000 0.01008 0.01015 -0.30752 D16 -2.83040 -0.00168 0.00000 -0.02045 -0.02052 -2.85091 Item Value Threshold Converged? Maximum Force 0.005446 0.000450 NO RMS Force 0.002182 0.000300 NO Maximum Displacement 0.055598 0.001800 NO RMS Displacement 0.024857 0.001200 NO Predicted change in Energy=-1.239769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961507 -1.199057 -0.289792 2 6 0 -1.405708 -0.018208 0.284268 3 6 0 -0.987801 1.213980 -0.214586 4 1 0 -1.309712 2.111892 0.282318 5 1 0 -0.866897 1.325429 -1.278284 6 1 0 -1.784084 -0.051965 1.291076 7 1 0 -0.797616 -1.241891 -1.347294 8 1 0 -1.271081 -2.136720 0.138630 9 6 0 0.961336 -1.199798 0.289954 10 6 0 1.405483 -0.019027 -0.284361 11 6 0 0.988128 1.213363 0.214537 12 1 0 1.310343 2.111107 -0.282500 13 1 0 0.867510 1.324969 1.278229 14 1 0 1.783579 -0.052933 -1.291273 15 1 0 0.797665 -1.242604 1.347471 16 1 0 1.270468 -2.137558 -0.138567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386096 0.000000 3 C 2.414351 1.393480 0.000000 4 H 3.378007 2.132262 1.075540 0.000000 5 H 2.712765 2.130081 1.076333 1.802800 0.000000 6 H 2.119339 1.076091 2.122192 2.434111 3.056151 7 H 1.070984 2.128185 2.711180 3.763740 2.569182 8 H 1.076380 2.127775 3.381153 4.251216 3.762643 9 C 2.008340 2.645578 3.143250 4.015595 3.489781 10 C 2.644833 2.868124 2.693137 3.497746 2.821198 11 C 3.142482 2.692968 2.021990 2.468202 2.383735 12 H 4.014790 3.497448 2.467979 2.680245 2.519771 13 H 3.489226 2.821277 2.383904 2.520195 3.089324 14 H 3.138800 3.557399 3.231853 4.090368 2.987486 15 H 2.403583 2.735763 3.415071 4.102222 4.032387 16 H 2.425977 3.439818 4.042074 4.989218 4.226058 6 7 8 9 10 6 H 0.000000 7 H 3.057784 0.000000 8 H 2.436700 1.798015 0.000000 9 C 3.139601 2.403385 2.425780 0.000000 10 C 3.557587 2.734752 3.439119 1.386118 0.000000 11 C 3.231896 3.414157 4.041391 2.414487 1.393509 12 H 4.090294 4.101204 4.988501 3.378106 2.132259 13 H 2.987819 4.031722 4.225583 2.712921 2.130124 14 H 4.404174 2.842415 3.964561 2.119354 1.076094 15 H 2.843629 3.131561 2.557430 1.070963 2.128252 16 H 3.965333 2.557383 2.556621 1.076377 2.127830 11 12 13 14 15 11 C 0.000000 12 H 1.075553 0.000000 13 H 1.076311 1.802773 0.000000 14 H 2.122195 2.434060 3.056164 0.000000 15 H 2.711381 3.763910 2.569456 3.057828 0.000000 16 H 3.381282 4.251290 3.762816 2.436735 1.797997 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 0.954537 -1.202531 0.294535 2 6 0 1.406972 -0.023797 -0.277437 3 6 0 0.992345 1.210351 0.219301 4 1 0 1.320811 2.106723 -0.276092 5 1 0 0.866792 1.322451 1.282392 6 1 0 1.790073 -0.059390 -1.282394 7 1 0 0.785315 -1.244516 1.351231 8 1 0 1.261852 -2.141652 -0.132318 9 6 0 -0.965451 -1.194439 -0.294544 10 6 0 -1.406922 -0.011579 0.277530 11 6 0 -0.981459 1.218826 -0.219414 12 1 0 -1.301932 2.118093 0.275994 13 1 0 -0.855161 1.329781 -1.282515 14 1 0 -1.790056 -0.043650 1.282597 15 1 0 -0.796845 -1.238093 -1.351250 16 1 0 -1.280989 -2.130724 0.132531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5817617 4.0583871 2.4810409 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 231.9543257217 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) = -231.618721031 A.U. after 11 cycles Convg = 0.5507D-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 -0.001016887 -0.003410779 0.005705495 2 6 -0.000985689 0.006676359 -0.000021530 3 6 -0.000127229 -0.003858973 -0.002944437 4 1 0.000286813 0.000263318 0.000168668 5 1 -0.000332878 -0.000042413 0.001274033 6 1 -0.000112192 -0.000572391 -0.000238321 7 1 0.001037506 0.000588905 -0.002121093 8 1 -0.001306468 0.000291196 -0.000430750 9 6 0.000960545 -0.003309672 -0.005744719 10 6 0.001038912 0.006701078 0.000074539 11 6 0.000155409 -0.003851724 0.002904026 12 1 -0.000282034 0.000254072 -0.000163675 13 1 0.000323963 -0.000049843 -0.001257982 14 1 0.000109581 -0.000575112 0.000240317 15 1 -0.001046526 0.000601005 0.002136057 16 1 0.001297175 0.000294972 0.000419373 ------------------------------------------------------------------- Cartesian Forces: Max 0.006701078 RMS 0.002277347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004251100 RMS 0.001872651 Search for a saddle point. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.05220 0.01146 0.02047 0.02125 0.02155 Eigenvalues --- 0.02213 0.02383 0.02413 0.02481 0.02615 Eigenvalues --- 0.02702 0.02832 0.03126 0.03731 0.07428 Eigenvalues --- 0.08932 0.14082 0.14531 0.15466 0.15544 Eigenvalues --- 0.15620 0.15904 0.16000 0.16000 0.16248 Eigenvalues --- 0.16635 0.18059 0.26235 0.33009 0.33733 Eigenvalues --- 0.34613 0.35068 0.36497 0.36500 0.36572 Eigenvalues --- 0.36738 0.38318 0.38642 0.43972 0.47392 Eigenvalues --- 0.49305 0.517671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.10261 0.01708 0.01064 -0.39405 -0.10322 R6 R7 R8 R9 R10 1 -0.24042 -0.12582 -0.00099 -0.02138 -0.00317 R11 R12 R13 R14 R15 1 0.40678 0.23456 0.09438 0.23167 0.09377 R16 R17 R18 R19 R20 1 -0.10325 -0.23744 0.10273 0.01705 0.01094 R21 R22 R23 R24 A1 1 -0.12582 -0.00100 -0.02168 -0.00323 -0.05685 A2 A3 A4 A5 A6 1 -0.05826 -0.02665 -0.01521 -0.00316 0.01672 A7 A8 A9 A10 A11 1 0.06947 0.04894 0.03596 -0.05693 -0.05883 A12 A13 A14 A15 A16 1 -0.02672 -0.01509 -0.00332 0.01684 0.07010 A17 A18 D1 D2 D3 1 0.04923 0.03605 -0.12273 -0.12114 0.15668 D4 D5 D6 D7 D8 1 0.15828 0.17010 -0.11666 0.16452 -0.12223 D9 D10 D11 D12 D13 1 -0.12259 -0.12128 0.15840 0.15971 0.17149 D14 D15 D16 1 -0.11703 0.16614 -0.12237 RFO step: Lambda0=4.290755484D-06 Lambda=-1.09397875D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05315268 RMS(Int)= 0.00163858 Iteration 2 RMS(Cart)= 0.00205537 RMS(Int)= 0.00016054 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00016053 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61934 0.00274 0.00000 0.00175 0.00176 2.62110 R2 2.02387 0.00421 0.00000 0.00603 0.00598 2.02984 R3 2.03406 -0.00195 0.00000 -0.00194 -0.00205 2.03201 R4 3.79521 0.00136 0.00000 0.01035 0.00986 3.80508 R5 4.54211 -0.00357 0.00000 -0.03571 -0.03562 4.50650 R6 4.58443 0.00320 0.00000 0.03874 0.03893 4.62336 R7 2.63330 -0.00351 0.00000 -0.00329 -0.00330 2.63000 R8 2.03352 -0.00017 0.00000 -0.00030 -0.00030 2.03321 R9 2.03248 0.00118 0.00000 0.00083 0.00068 2.03316 R10 2.03397 -0.00237 0.00000 -0.00315 -0.00322 2.03076 R11 3.82101 0.00038 0.00000 -0.00155 -0.00227 3.81874 R12 4.66380 -0.00156 0.00000 -0.01368 -0.01342 4.65039 R13 4.50492 0.00196 0.00000 0.01517 0.01530 4.52022 R14 4.66423 -0.00163 0.00000 -0.01539 -0.01513 4.64910 R15 4.50461 0.00199 0.00000 0.01535 0.01548 4.52008 R16 4.54174 -0.00353 0.00000 -0.03515 -0.03506 4.50668 R17 4.58406 0.00330 0.00000 0.04044 0.04063 4.62469 R18 2.61938 0.00272 0.00000 0.00172 0.00172 2.62110 R19 2.02383 0.00425 0.00000 0.00608 0.00603 2.02985 R20 2.03406 -0.00189 0.00000 -0.00189 -0.00200 2.03206 R21 2.63335 -0.00358 0.00000 -0.00337 -0.00338 2.62997 R22 2.03352 -0.00017 0.00000 -0.00031 -0.00031 2.03322 R23 2.03250 0.00113 0.00000 0.00076 0.00060 2.03310 R24 2.03393 -0.00234 0.00000 -0.00311 -0.00318 2.03075 A1 2.08525 -0.00217 0.00000 -0.00869 -0.00869 2.07655 A2 2.07730 0.00109 0.00000 0.00101 0.00108 2.07838 A3 1.98470 0.00056 0.00000 0.00062 0.00056 1.98526 A4 2.10475 -0.00110 0.00000 -0.00130 -0.00141 2.10334 A5 2.06400 0.00038 0.00000 0.00119 0.00121 2.06521 A6 2.05797 0.00059 0.00000 0.00246 0.00249 2.06047 A7 2.07494 -0.00067 0.00000 -0.00012 0.00000 2.07494 A8 2.07035 0.00104 0.00000 0.00402 0.00405 2.07440 A9 1.98642 -0.00008 0.00000 0.00121 0.00117 1.98759 A10 2.08535 -0.00219 0.00000 -0.00886 -0.00886 2.07649 A11 2.07736 0.00104 0.00000 0.00080 0.00086 2.07822 A12 1.98470 0.00058 0.00000 0.00055 0.00049 1.98519 A13 2.10488 -0.00113 0.00000 -0.00143 -0.00154 2.10334 A14 2.06399 0.00038 0.00000 0.00118 0.00120 2.06519 A15 2.05793 0.00061 0.00000 0.00252 0.00255 2.06049 A16 2.07488 -0.00063 0.00000 0.00009 0.00021 2.07509 A17 2.07041 0.00101 0.00000 0.00403 0.00406 2.07447 A18 1.98638 -0.00008 0.00000 0.00131 0.00127 1.98765 D1 -0.60951 -0.00195 0.00000 -0.01610 -0.01606 -0.62557 D2 2.89401 -0.00168 0.00000 -0.02386 -0.02374 2.87027 D3 3.10213 -0.00113 0.00000 -0.00281 -0.00299 3.09914 D4 0.32246 -0.00086 0.00000 -0.01057 -0.01067 0.31179 D5 -3.08829 -0.00063 0.00000 -0.01456 -0.01433 -3.10263 D6 0.65141 -0.00111 0.00000 -0.02406 -0.02412 0.62729 D7 -0.30741 -0.00094 0.00000 -0.00708 -0.00693 -0.31434 D8 -2.85090 -0.00142 0.00000 -0.01658 -0.01672 -2.86761 D9 -0.60923 -0.00199 0.00000 -0.01640 -0.01637 -0.62560 D10 2.89405 -0.00170 0.00000 -0.02394 -0.02382 2.87024 D11 3.10208 -0.00108 0.00000 -0.00224 -0.00243 3.09965 D12 0.32218 -0.00079 0.00000 -0.00978 -0.00988 0.31230 D13 -3.08864 -0.00058 0.00000 -0.01364 -0.01341 -3.10205 D14 0.65115 -0.00109 0.00000 -0.02374 -0.02380 0.62735 D15 -0.30752 -0.00090 0.00000 -0.00640 -0.00625 -0.31376 D16 -2.85091 -0.00142 0.00000 -0.01650 -0.01664 -2.86755 Item Value Threshold Converged? Maximum Force 0.004251 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.132488 0.001800 NO RMS Displacement 0.054641 0.001200 NO Predicted change in Energy=-5.502663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976230 -1.205393 -0.248674 2 6 0 -1.409592 -0.002487 0.288965 3 6 0 -0.978936 1.207277 -0.247631 4 1 0 -1.302568 2.124439 0.212408 5 1 0 -0.833615 1.281013 -1.309834 6 1 0 -1.795722 -0.001754 1.293220 7 1 0 -0.828539 -1.277803 -1.310151 8 1 0 -1.291955 -2.126081 0.208389 9 6 0 0.974982 -1.204900 0.248511 10 6 0 1.409619 -0.002380 -0.288970 11 6 0 0.980194 1.207755 0.247738 12 1 0 1.304274 2.124681 -0.212391 13 1 0 0.834930 1.281604 1.309938 14 1 0 1.795802 -0.001955 -1.293206 15 1 0 0.827205 -1.277223 1.309989 16 1 0 1.290257 -2.125811 -0.208474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387026 0.000000 3 C 2.412671 1.391736 0.000000 4 H 3.377406 2.130992 1.075900 0.000000 5 H 2.707141 2.129619 1.074630 1.802361 0.000000 6 H 2.120790 1.075930 2.122055 2.435581 3.057292 7 H 1.074146 2.126318 2.706878 3.757411 2.558821 8 H 1.075294 2.128376 3.378937 4.250536 3.758107 9 C 2.013559 2.670886 3.143652 4.033985 3.446625 10 C 2.672290 2.877839 2.677718 3.482915 2.778733 11 C 3.145998 2.679079 2.020788 2.460195 2.391924 12 H 4.036262 3.484433 2.460878 2.641227 2.546906 13 H 3.448873 2.780136 2.391999 2.546339 3.106002 14 H 3.197416 3.574607 3.202286 4.048249 2.925768 15 H 2.384736 2.769604 3.443990 4.160760 4.020742 16 H 2.446579 3.470611 4.032399 4.996450 4.162965 6 7 8 9 10 6 H 0.000000 7 H 3.056352 0.000000 8 H 2.437910 1.800082 0.000000 9 C 3.196213 2.384834 2.447282 0.000000 10 C 3.574568 2.771076 3.472171 1.387029 0.000000 11 C 3.203382 3.446235 4.034684 2.412661 1.391722 12 H 4.049515 4.163036 4.998644 3.377421 2.131045 13 H 2.927049 4.022756 4.165257 2.707202 2.129646 14 H 4.425906 2.918088 4.037442 2.120782 1.075931 15 H 2.916651 3.099455 2.534742 1.074152 2.126288 16 H 4.036083 2.534187 2.615643 1.075319 2.128306 11 12 13 14 15 11 C 0.000000 12 H 1.075872 0.000000 13 H 1.074628 1.802373 0.000000 14 H 2.122057 2.435640 3.057313 0.000000 15 H 2.706825 3.757418 2.558839 3.056324 0.000000 16 H 3.378895 4.250517 3.758108 2.437824 1.800069 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 -0.987728 -1.194179 -0.257273 2 6 0 -1.412073 0.013741 0.276302 3 6 0 -0.962764 1.218363 -0.256554 4 1 0 -1.279971 2.139282 0.200446 5 1 0 -0.807074 1.290186 -1.317418 6 1 0 -1.807172 0.019130 1.277048 7 1 0 -0.831351 -1.268519 -1.317372 8 1 0 -1.318087 -2.111082 0.197049 9 6 0 0.958817 -1.215956 0.257419 10 6 0 1.412030 -0.018623 -0.276286 11 6 0 0.991715 1.196481 0.256393 12 1 0 1.330412 2.109525 -0.200919 13 1 0 0.837774 1.272232 1.317237 14 1 0 1.807196 -0.022855 -1.277013 15 1 0 0.800693 -1.286338 1.317535 16 1 0 1.267597 -2.140526 -0.196602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909009 4.0412157 2.4738325 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 231.8390628771 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) = -231.619289290 A.U. after 13 cycles Convg = 0.6596D-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 0.000114625 -0.001267056 -0.001034902 2 6 -0.000220481 0.003487411 -0.000076461 3 6 -0.000066392 -0.001717485 0.000335845 4 1 0.000116068 0.000142935 -0.000068352 5 1 -0.000164228 0.000018930 0.000290712 6 1 0.000120516 -0.000209531 -0.000022477 7 1 -0.000207875 0.000141103 -0.000114328 8 1 -0.000467507 -0.000392909 0.000211768 9 6 0.000003507 -0.001451940 0.001037253 10 6 0.000222510 0.003415829 0.000069334 11 6 -0.000054756 -0.001889388 -0.000329243 12 1 -0.000141744 0.000156398 0.000045220 13 1 0.000159395 0.000015692 -0.000289210 14 1 -0.000122516 -0.000204923 0.000022548 15 1 0.000212893 0.000137695 0.000110008 16 1 0.000495986 -0.000382760 -0.000187715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003487411 RMS 0.000889538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001879202 RMS 0.000512141 Search for a saddle point. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.05316 0.01029 0.02010 0.02122 0.02196 Eigenvalues --- 0.02214 0.02375 0.02412 0.02470 0.02489 Eigenvalues --- 0.02818 0.03018 0.03227 0.03845 0.07442 Eigenvalues --- 0.08983 0.14017 0.14550 0.15441 0.15556 Eigenvalues --- 0.15620 0.15894 0.15999 0.16000 0.16235 Eigenvalues --- 0.16644 0.18070 0.26272 0.33098 0.33733 Eigenvalues --- 0.34472 0.35037 0.36497 0.36498 0.36569 Eigenvalues --- 0.36745 0.38288 0.38841 0.44025 0.46516 Eigenvalues --- 0.49263 0.507841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.11067 0.01414 0.01629 -0.38062 -0.09418 R6 R7 R8 R9 R10 1 -0.20873 -0.13625 -0.00137 -0.02296 -0.00378 R11 R12 R13 R14 R15 1 0.41689 0.22935 0.10561 0.23640 0.10584 R16 R17 R18 R19 R20 1 -0.09522 -0.21587 0.11048 0.01392 0.01537 R21 R22 R23 R24 A1 1 -0.13576 -0.00139 -0.02201 -0.00377 -0.05972 A2 A3 A4 A5 A6 1 -0.06356 -0.02674 -0.01398 -0.00617 0.02081 A7 A8 A9 A10 A11 1 0.07538 0.04807 0.03472 -0.05932 -0.06195 A12 A13 A14 A15 A16 1 -0.02664 -0.01378 -0.00593 0.02046 0.07369 A17 A18 D1 D2 D3 1 0.04785 0.03438 -0.12008 -0.12639 0.16604 D4 D5 D6 D7 D8 1 0.15973 0.16627 -0.13299 0.16725 -0.13201 D9 D10 D11 D12 D13 1 -0.11948 -0.12601 0.16239 0.15585 0.16221 D14 D15 D16 1 -0.13317 0.16353 -0.13185 RFO step: Lambda0=4.249347556D-06 Lambda=-7.64312233D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00966415 RMS(Int)= 0.00003426 Iteration 2 RMS(Cart)= 0.00004841 RMS(Int)= 0.00001003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62110 0.00184 0.00000 0.00273 0.00272 2.62382 R2 2.02984 -0.00004 0.00000 -0.00033 -0.00034 2.02951 R3 2.03201 0.00039 0.00000 0.00193 0.00192 2.03393 R4 3.80508 0.00006 0.00000 0.01834 0.01835 3.82342 R5 4.50650 0.00024 0.00000 0.02182 0.02180 4.52829 R6 4.62336 0.00056 0.00000 0.03453 0.03451 4.65788 R7 2.63000 -0.00188 0.00000 -0.00454 -0.00454 2.62545 R8 2.03321 -0.00006 0.00000 -0.00022 -0.00022 2.03299 R9 2.03316 0.00016 0.00000 0.00019 0.00019 2.03334 R10 2.03076 -0.00038 0.00000 -0.00151 -0.00150 2.02926 R11 3.81874 -0.00006 0.00000 0.00715 0.00715 3.82588 R12 4.65039 -0.00044 0.00000 -0.00782 -0.00783 4.64255 R13 4.52022 0.00012 0.00000 0.00585 0.00586 4.52608 R14 4.64910 -0.00017 0.00000 0.00947 0.00949 4.65858 R15 4.52008 0.00014 0.00000 0.00780 0.00779 4.52787 R16 4.50668 0.00022 0.00000 0.01940 0.01942 4.52610 R17 4.62469 0.00029 0.00000 0.01629 0.01630 4.64099 R18 2.62110 0.00178 0.00000 0.00255 0.00256 2.62366 R19 2.02985 -0.00006 0.00000 -0.00043 -0.00042 2.02944 R20 2.03206 0.00022 0.00000 0.00127 0.00128 2.03334 R21 2.62997 -0.00180 0.00000 -0.00431 -0.00430 2.62567 R22 2.03322 -0.00007 0.00000 -0.00023 -0.00023 2.03299 R23 2.03310 0.00033 0.00000 0.00085 0.00086 2.03396 R24 2.03075 -0.00037 0.00000 -0.00143 -0.00144 2.02932 A1 2.07655 -0.00017 0.00000 -0.00242 -0.00242 2.07414 A2 2.07838 -0.00007 0.00000 -0.00201 -0.00202 2.07636 A3 1.98526 0.00016 0.00000 0.00043 0.00042 1.98568 A4 2.10334 -0.00007 0.00000 0.00040 0.00039 2.10373 A5 2.06521 -0.00018 0.00000 -0.00168 -0.00168 2.06353 A6 2.06047 0.00023 0.00000 0.00212 0.00212 2.06259 A7 2.07494 0.00016 0.00000 0.00361 0.00360 2.07855 A8 2.07440 -0.00003 0.00000 0.00094 0.00093 2.07533 A9 1.98759 -0.00013 0.00000 0.00037 0.00036 1.98794 A10 2.07649 -0.00017 0.00000 -0.00148 -0.00149 2.07501 A11 2.07822 0.00005 0.00000 -0.00002 -0.00002 2.07820 A12 1.98519 0.00014 0.00000 0.00128 0.00128 1.98647 A13 2.10334 -0.00007 0.00000 0.00040 0.00042 2.10376 A14 2.06519 -0.00015 0.00000 -0.00141 -0.00142 2.06378 A15 2.06049 0.00020 0.00000 0.00186 0.00185 2.06233 A16 2.07509 0.00004 0.00000 0.00157 0.00156 2.07665 A17 2.07447 -0.00003 0.00000 -0.00005 -0.00004 2.07443 A18 1.98765 -0.00011 0.00000 -0.00058 -0.00058 1.98707 D1 -0.62557 -0.00004 0.00000 0.00245 0.00247 -0.62310 D2 2.87027 -0.00003 0.00000 -0.00061 -0.00059 2.86968 D3 3.09914 0.00006 0.00000 0.00970 0.00968 3.10882 D4 0.31179 0.00007 0.00000 0.00663 0.00663 0.31842 D5 -3.10263 0.00000 0.00000 0.00103 0.00105 -3.10158 D6 0.62729 0.00003 0.00000 -0.00806 -0.00805 0.61924 D7 -0.31434 -0.00009 0.00000 0.00334 0.00335 -0.31099 D8 -2.86761 -0.00006 0.00000 -0.00575 -0.00575 -2.87336 D9 -0.62560 -0.00002 0.00000 0.00253 0.00252 -0.62308 D10 2.87024 0.00000 0.00000 -0.00052 -0.00053 2.86970 D11 3.09965 -0.00010 0.00000 0.00252 0.00253 3.10219 D12 0.31230 -0.00008 0.00000 -0.00052 -0.00052 0.31178 D13 -3.10205 -0.00015 0.00000 -0.00704 -0.00705 -3.10910 D14 0.62735 0.00004 0.00000 -0.00856 -0.00856 0.61878 D15 -0.31376 -0.00024 0.00000 -0.00465 -0.00465 -0.31842 D16 -2.86755 -0.00004 0.00000 -0.00616 -0.00616 -2.87372 Item Value Threshold Converged? Maximum Force 0.001879 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.029924 0.001800 NO RMS Displacement 0.009695 0.001200 NO Predicted change in Energy=-3.621957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975990 -1.200144 -0.247695 2 6 0 -1.409741 0.004782 0.288820 3 6 0 -0.985171 1.211932 -0.252262 4 1 0 -1.305979 2.131721 0.204733 5 1 0 -0.837683 1.281754 -1.313626 6 1 0 -1.793432 0.005557 1.293882 7 1 0 -0.831742 -1.272380 -1.309479 8 1 0 -1.296364 -2.120009 0.210182 9 6 0 0.985068 -1.211737 0.250029 10 6 0 1.409580 -0.004717 -0.288952 11 6 0 0.976099 1.200395 0.249900 12 1 0 1.296710 2.121023 -0.206315 13 1 0 0.828258 1.270176 1.311252 14 1 0 1.793009 -0.002782 -1.294113 15 1 0 0.841395 -1.283852 1.311861 16 1 0 1.306092 -2.130739 -0.208391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388465 0.000000 3 C 2.412098 1.389331 0.000000 4 H 3.378595 2.131128 1.075998 0.000000 5 H 2.704654 2.127379 1.073836 1.801987 0.000000 6 H 2.120940 1.075811 2.121129 2.438120 3.056343 7 H 1.073969 2.125978 2.704266 3.755747 2.554144 8 H 1.076310 2.129266 3.378243 4.251744 3.755578 9 C 2.023268 2.686361 3.163592 4.053352 3.461927 10 C 2.668649 2.877930 2.686338 3.490323 2.784808 11 C 3.133821 2.668939 2.024569 2.465216 2.396046 12 H 4.024553 3.471096 2.456734 2.634970 2.546791 13 H 3.433381 2.766808 2.395097 2.553745 3.108935 14 H 3.193120 3.572582 3.206130 4.050478 2.927619 15 H 2.396270 2.788333 3.465798 4.183669 4.036684 16 H 2.464843 3.490475 4.052809 5.016189 4.178806 6 7 8 9 10 6 H 0.000000 7 H 3.055398 0.000000 8 H 2.437111 1.801032 0.000000 9 C 3.208037 2.395108 2.455907 0.000000 10 C 3.572780 2.769832 3.470695 1.388384 0.000000 11 C 3.191839 3.437232 4.023772 2.412149 1.389447 12 H 4.034200 4.154812 4.988371 3.378263 2.130337 13 H 2.910811 4.011037 4.149666 2.703827 2.126956 14 H 4.422708 2.915721 4.036059 2.121017 1.075811 15 H 2.933464 3.109814 2.546148 1.073932 2.126411 16 H 4.053102 2.553333 2.635924 1.075997 2.130063 11 12 13 14 15 11 C 0.000000 12 H 1.076327 0.000000 13 H 1.073868 1.801776 0.000000 14 H 2.121074 2.437245 3.055993 0.000000 15 H 2.705067 3.755708 2.554062 3.055783 0.000000 16 H 3.378665 4.251772 3.755511 2.438049 1.801201 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 0.802925 -1.320562 0.256569 2 6 0 1.399273 -0.186867 -0.279099 3 6 0 1.138397 1.068094 0.256866 4 1 0 1.583733 1.934772 -0.199551 5 1 0 0.994707 1.160110 1.317059 6 1 0 1.786169 -0.240743 -1.281485 7 1 0 0.643220 -1.369733 1.317458 8 1 0 0.998892 -2.276556 -0.197430 9 6 0 -1.138333 -1.068057 -0.254675 10 6 0 -1.399155 0.186761 0.279190 11 6 0 -0.803034 1.320671 -0.258817 12 1 0 -0.999122 2.277448 0.193517 13 1 0 -0.640103 1.366925 -1.319245 14 1 0 -1.785425 0.243287 1.281672 15 1 0 -0.998730 -1.161830 -1.315358 16 1 0 -1.583785 -1.933923 0.203165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922044 4.0271471 2.4702902 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 231.7145273794 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) = -231.619272347 A.U. after 12 cycles Convg = 0.7028D-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 -0.000600237 -0.001796431 0.000163677 2 6 -0.000434940 0.000502397 0.000033876 3 6 0.000878415 -0.001363025 0.000676397 4 1 0.000249796 -0.000064264 0.000081285 5 1 0.000071059 0.000045910 -0.000253207 6 1 0.000017679 -0.000011212 0.000029852 7 1 0.000209102 -0.000036799 -0.000182754 8 1 -0.000041061 0.000171909 -0.000123714 9 6 -0.000904507 0.000471481 -0.000157646 10 6 0.000446393 0.001394107 -0.000001612 11 6 0.000661812 0.000824632 -0.000702257 12 1 0.000059736 -0.000207018 0.000193095 13 1 -0.000022605 0.000089254 0.000231280 14 1 -0.000007097 -0.000070811 -0.000026238 15 1 -0.000265466 0.000014797 0.000209194 16 1 -0.000318079 0.000035074 -0.000171228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796431 RMS 0.000512989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001712792 RMS 0.000713057 Search for a saddle point. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.05527 -0.04124 0.01986 0.02119 0.02204 Eigenvalues --- 0.02207 0.02357 0.02412 0.02467 0.02730 Eigenvalues --- 0.02895 0.03172 0.03800 0.07242 0.08680 Eigenvalues --- 0.10133 0.14052 0.14741 0.15359 0.15565 Eigenvalues --- 0.15620 0.15904 0.16000 0.16220 0.16537 Eigenvalues --- 0.16961 0.18090 0.26329 0.33093 0.33720 Eigenvalues --- 0.34386 0.34985 0.36497 0.36497 0.36744 Eigenvalues --- 0.37185 0.38467 0.38863 0.44056 0.45949 Eigenvalues --- 0.49330 0.502991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.11898 0.01490 0.01132 -0.29375 0.00323 R6 R7 R8 R9 R10 1 -0.14717 -0.14796 -0.00186 -0.01257 -0.00558 R11 R12 R13 R14 R15 1 0.44690 0.29347 0.11521 0.18633 0.10834 R16 R17 R18 R19 R20 1 0.00970 -0.04006 0.12476 0.01658 0.03054 R21 R22 R23 R24 A1 1 -0.15419 -0.00188 -0.03150 -0.00721 -0.06546 A2 A3 A4 A5 A6 1 -0.05039 -0.02446 -0.01069 -0.00889 0.02743 A7 A8 A9 A10 A11 1 0.07053 0.04994 0.03343 -0.06997 -0.08161 A12 A13 A14 A15 A16 1 -0.02540 -0.01069 -0.01570 0.03422 0.10309 A17 A18 D1 D2 D3 1 0.05566 0.03617 -0.09780 -0.12827 0.16505 D4 D5 D6 D7 D8 1 0.13458 0.11368 -0.18338 0.13700 -0.16005 D9 D10 D11 D12 D13 1 -0.10355 -0.13527 0.23101 0.19928 0.17914 D14 D15 D16 1 -0.18944 0.20104 -0.16754 RFO step: Lambda0=1.166940001D-05 Lambda=-4.13308459D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.014 Iteration 1 RMS(Cart)= 0.05464011 RMS(Int)= 0.00118178 Iteration 2 RMS(Cart)= 0.00174392 RMS(Int)= 0.00029494 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00029493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62382 0.00027 0.00000 -0.00655 -0.00630 2.61752 R2 2.02951 0.00022 0.00000 0.00003 0.00032 2.02983 R3 2.03393 -0.00118 0.00000 -0.00651 -0.00628 2.02765 R4 3.82342 0.00009 0.00000 0.10588 0.10591 3.92933 R5 4.52829 -0.00033 0.00000 0.08912 0.08966 4.61795 R6 4.65788 -0.00171 0.00000 0.08015 0.08049 4.73837 R7 2.62545 0.00011 0.00000 0.00308 0.00333 2.62879 R8 2.03299 0.00002 0.00000 -0.00013 -0.00013 2.03286 R9 2.03334 0.00089 0.00000 0.00831 0.00854 2.04188 R10 2.02926 0.00044 0.00000 0.00062 0.00052 2.02978 R11 3.82588 0.00008 0.00000 0.01664 0.01669 3.84257 R12 4.64255 0.00170 0.00000 0.05623 0.05661 4.69917 R13 4.52608 -0.00005 0.00000 0.00974 0.00955 4.53562 R14 4.65858 -0.00166 0.00000 -0.04120 -0.04161 4.61698 R15 4.52787 -0.00033 0.00000 0.00420 0.00438 4.53225 R16 4.52610 -0.00001 0.00000 0.09570 0.09516 4.62126 R17 4.64099 0.00169 0.00000 0.17856 0.17819 4.81918 R18 2.62366 0.00109 0.00000 -0.00205 -0.00230 2.62136 R19 2.02944 0.00042 0.00000 0.00151 0.00123 2.03066 R20 2.03334 0.00096 0.00000 0.00878 0.00858 2.04192 R21 2.62567 -0.00078 0.00000 -0.00197 -0.00222 2.62345 R22 2.03299 0.00002 0.00000 -0.00013 -0.00013 2.03286 R23 2.03396 -0.00124 0.00000 -0.00669 -0.00692 2.02704 R24 2.02932 0.00027 0.00000 -0.00060 -0.00050 2.02882 A1 2.07414 0.00004 0.00000 -0.00053 -0.00088 2.07325 A2 2.07636 0.00081 0.00000 0.01440 0.01407 2.09043 A3 1.98568 -0.00013 0.00000 0.00311 0.00293 1.98861 A4 2.10373 -0.00014 0.00000 0.00384 0.00419 2.10792 A5 2.06353 0.00018 0.00000 0.00054 0.00030 2.06383 A6 2.06259 -0.00010 0.00000 0.00328 0.00294 2.06553 A7 2.07855 -0.00074 0.00000 -0.00705 -0.00731 2.07123 A8 2.07533 0.00000 0.00000 -0.00020 -0.00010 2.07523 A9 1.98794 0.00010 0.00000 0.00075 0.00073 1.98868 A10 2.07501 0.00005 0.00000 -0.00573 -0.00565 2.06935 A11 2.07820 -0.00075 0.00000 -0.01269 -0.01271 2.06549 A12 1.98647 0.00016 0.00000 0.00084 0.00056 1.98702 A13 2.10376 -0.00016 0.00000 0.00380 0.00331 2.10707 A14 2.06378 -0.00020 0.00000 -0.00501 -0.00500 2.05877 A15 2.06233 0.00030 0.00000 0.00882 0.00896 2.07129 A16 2.07665 0.00081 0.00000 0.01994 0.01964 2.09629 A17 2.07443 -0.00004 0.00000 0.00468 0.00413 2.07856 A18 1.98707 -0.00018 0.00000 0.00343 0.00288 1.98995 D1 -0.62310 0.00009 0.00000 0.02573 0.02544 -0.59766 D2 2.86968 0.00026 0.00000 0.00076 0.00033 2.87001 D3 3.10882 -0.00117 0.00000 -0.00610 -0.00581 3.10301 D4 0.31842 -0.00100 0.00000 -0.03107 -0.03093 0.28749 D5 -3.10158 -0.00087 0.00000 -0.05805 -0.05842 3.12319 D6 0.61924 0.00029 0.00000 -0.04619 -0.04642 0.57282 D7 -0.31099 -0.00098 0.00000 -0.03362 -0.03380 -0.34479 D8 -2.87336 0.00018 0.00000 -0.02177 -0.02180 -2.89516 D9 -0.62308 -0.00011 0.00000 0.02097 0.02130 -0.60177 D10 2.86970 -0.00001 0.00000 -0.00489 -0.00433 2.86537 D11 3.10219 0.00082 0.00000 0.05310 0.05269 -3.12831 D12 0.31178 0.00093 0.00000 0.02724 0.02705 0.33883 D13 -3.10910 0.00115 0.00000 0.00134 0.00174 -3.10736 D14 0.61878 0.00013 0.00000 -0.05113 -0.05108 0.56771 D15 -0.31842 0.00095 0.00000 0.02446 0.02481 -0.29360 D16 -2.87372 -0.00008 0.00000 -0.02800 -0.02801 -2.90172 Item Value Threshold Converged? Maximum Force 0.001713 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.153328 0.001800 NO RMS Displacement 0.055841 0.001200 NO Predicted change in Energy=-2.432762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042155 -1.242471 -0.251808 2 6 0 -1.408686 -0.022737 0.292707 3 6 0 -0.948515 1.169325 -0.257178 4 1 0 -1.269581 2.101867 0.184186 5 1 0 -0.784044 1.222621 -1.317286 6 1 0 -1.788509 -0.007939 1.299053 7 1 0 -0.905328 -1.314249 -1.314776 8 1 0 -1.377502 -2.152877 0.206457 9 6 0 0.976974 -1.173676 0.240046 10 6 0 1.408711 0.031931 -0.293190 11 6 0 1.014279 1.238201 0.269514 12 1 0 1.328432 2.165059 -0.169637 13 1 0 0.848732 1.290615 1.328983 14 1 0 1.787161 0.031326 -1.300162 15 1 0 0.842543 -1.246281 1.303710 16 1 0 1.317595 -2.089737 -0.220792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385133 0.000000 3 C 2.413619 1.391094 0.000000 4 H 3.380297 2.131916 1.080518 0.000000 5 H 2.697878 2.129124 1.074113 1.806443 0.000000 6 H 2.118086 1.075741 2.124476 2.442027 3.060794 7 H 1.074138 2.122587 2.699726 3.748255 2.539769 8 H 1.072988 2.132114 3.381717 4.256171 3.750729 9 C 2.079311 2.649304 3.073174 3.972319 3.356890 10 C 2.762708 2.878192 2.617532 3.418445 2.697163 11 C 3.264113 2.731531 2.033398 2.443198 2.398362 12 H 4.151830 3.534406 2.486692 2.622757 2.582216 13 H 3.534244 2.809750 2.400149 2.540854 3.110196 14 H 3.275154 3.571218 3.141144 3.979209 2.833827 15 H 2.443714 2.754491 3.388128 4.113939 3.951060 16 H 2.507438 3.459593 3.969643 4.942371 4.073193 6 7 8 9 10 6 H 0.000000 7 H 3.052631 0.000000 8 H 2.442018 1.800109 0.000000 9 C 3.182505 2.445463 2.550200 0.000000 10 C 3.571980 2.865417 3.575754 1.387165 0.000000 11 C 3.235497 3.565090 4.150181 2.412346 1.388271 12 H 4.073609 4.290292 5.109608 3.382087 2.138210 13 H 2.939758 4.105058 4.251331 2.697214 2.128217 14 H 4.420734 3.010030 4.129859 2.116760 1.075741 15 H 2.907911 3.148990 2.637135 1.074581 2.122371 16 H 4.036298 2.596068 2.729483 1.080537 2.124858 11 12 13 14 15 11 C 0.000000 12 H 1.072665 0.000000 13 H 1.073606 1.800174 0.000000 14 H 2.125507 2.457913 3.062494 0.000000 15 H 2.696610 3.747543 2.537029 3.050366 0.000000 16 H 3.377510 4.255117 3.748122 2.425786 1.805879 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 -1.491760 0.640294 0.241365 2 6 0 -1.266390 -0.619143 -0.289316 3 6 0 -0.318699 -1.468865 0.271930 4 1 0 -0.182763 -2.450474 -0.158751 5 1 0 -0.150519 -1.430908 1.332116 6 1 0 -1.596065 -0.814562 -1.294474 7 1 0 -1.404752 0.777369 1.303162 8 1 0 -2.201079 1.296114 -0.225615 9 6 0 0.341883 1.485872 -0.254907 10 6 0 1.270366 0.611044 0.289906 11 6 0 1.464808 -0.649177 -0.259032 12 1 0 2.162698 -1.329450 0.189063 13 1 0 1.343422 -0.781916 -1.317463 14 1 0 1.605227 0.793190 1.295844 15 1 0 0.191789 1.478673 -1.318930 16 1 0 0.230790 2.461817 0.195370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6430917 3.9222713 2.4498837 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 231.0562670138 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) = -231.617151486 A.U. after 14 cycles Convg = 0.2465D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003157195 0.009191724 -0.000957446 2 6 -0.001699628 -0.000134078 -0.000970888 3 6 -0.000972718 0.009793663 0.003455144 4 1 -0.000148293 -0.002668720 -0.002143216 5 1 -0.001429906 0.000190162 -0.000033504 6 1 0.000011907 0.000405899 -0.000002453 7 1 0.002256505 -0.000155220 0.000347801 8 1 0.002048758 -0.001441975 0.002545074 9 6 0.009671263 -0.005716274 -0.001866435 10 6 0.002390666 -0.007456247 0.001044612 11 6 -0.012147633 -0.005658810 -0.000626896 12 1 0.000259964 0.001178486 -0.001986342 13 1 0.001372298 -0.000256784 0.000601348 14 1 0.000078494 0.001149485 0.000051672 15 1 -0.002161047 -0.000544409 -0.000793608 16 1 -0.002687824 0.002123097 0.001335139 ------------------------------------------------------------------- Cartesian Forces: Max 0.012147633 RMS 0.003652127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010887787 RMS 0.004662650 Search for a saddle point. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 Eigenvalues --- -0.05948 -0.01095 0.00813 0.02120 0.02190 Eigenvalues --- 0.02208 0.02359 0.02394 0.02442 0.02683 Eigenvalues --- 0.02889 0.03159 0.03939 0.07532 0.08655 Eigenvalues --- 0.12606 0.14162 0.15036 0.15443 0.15620 Eigenvalues --- 0.15655 0.15954 0.16000 0.16218 0.16685 Eigenvalues --- 0.18189 0.21558 0.26304 0.33165 0.33605 Eigenvalues --- 0.34434 0.34995 0.36497 0.36498 0.36747 Eigenvalues --- 0.38414 0.38800 0.41700 0.44574 0.45941 Eigenvalues --- 0.49951 0.505301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13352 0.01962 0.03158 -0.37071 -0.00269 R6 R7 R8 R9 R10 1 -0.14106 -0.15438 -0.00188 -0.03406 -0.00798 R11 R12 R13 R14 R15 1 0.37261 0.13605 0.02521 0.17160 0.03536 R16 R17 R18 R19 R20 1 -0.00368 -0.16923 0.12825 0.01820 0.01017 R21 R22 R23 R24 A1 1 -0.14772 -0.00196 -0.01245 -0.00564 -0.06942 A2 A3 A4 A5 A6 1 -0.07741 -0.03422 -0.02052 -0.01256 0.03336 A7 A8 A9 A10 A11 1 0.10146 0.05419 0.03397 -0.07806 -0.06361 A12 A13 A14 A15 A16 1 -0.04670 -0.02145 -0.00864 0.02947 0.07707 A17 A18 D1 D2 D3 1 0.04923 0.03170 -0.14990 -0.15716 0.21443 D4 D5 D6 D7 D8 1 0.20717 0.17423 -0.17915 0.17312 -0.18026 D9 D10 D11 D12 D13 1 -0.14662 -0.15010 0.19088 0.18739 0.16186 D14 D15 D16 1 -0.17600 0.15833 -0.17952 RFO step: Lambda0=2.211513784D-04 Lambda=-1.10449081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.036 Iteration 1 RMS(Cart)= 0.03922833 RMS(Int)= 0.00074847 Iteration 2 RMS(Cart)= 0.00073335 RMS(Int)= 0.00029380 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00029380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61752 0.00098 0.00000 0.00721 0.00708 2.62460 R2 2.02983 0.00089 0.00000 0.00416 0.00407 2.03390 R3 2.02765 0.00830 0.00000 0.00814 0.00802 2.03568 R4 3.92933 0.00183 0.00000 0.02854 0.02861 3.95794 R5 4.61795 -0.00054 0.00000 0.09078 0.09061 4.70856 R6 4.73837 0.00910 0.00000 0.08920 0.08898 4.82735 R7 2.62879 -0.00195 0.00000 -0.00217 -0.00231 2.62648 R8 2.03286 0.00000 0.00000 -0.00020 -0.00020 2.03266 R9 2.04188 -0.00900 0.00000 -0.00711 -0.00725 2.03464 R10 2.02978 -0.00028 0.00000 -0.00187 -0.00190 2.02788 R11 3.84257 -0.00092 0.00000 -0.05671 -0.05688 3.78569 R12 4.69917 -0.01031 0.00000 -0.10558 -0.10572 4.59345 R13 4.53562 -0.00161 0.00000 -0.09570 -0.09569 4.43993 R14 4.61698 0.01032 0.00000 -0.08067 -0.08043 4.53654 R15 4.53225 0.00019 0.00000 -0.08617 -0.08613 4.44612 R16 4.62126 -0.00176 0.00000 0.09449 0.09464 4.71590 R17 4.81918 -0.01089 0.00000 0.06876 0.06894 4.88812 R18 2.62136 -0.00481 0.00000 0.00390 0.00403 2.62540 R19 2.03066 -0.00019 0.00000 0.00348 0.00357 2.03424 R20 2.04192 -0.00848 0.00000 -0.00546 -0.00533 2.03659 R21 2.62345 0.00489 0.00000 0.00151 0.00163 2.62508 R22 2.03286 -0.00002 0.00000 -0.00025 -0.00025 2.03261 R23 2.02704 0.00809 0.00000 0.00619 0.00627 2.03331 R24 2.02882 0.00124 0.00000 -0.00046 -0.00047 2.02835 A1 2.07325 0.00146 0.00000 -0.01047 -0.01119 2.06206 A2 2.09043 -0.00453 0.00000 -0.01358 -0.01428 2.07615 A3 1.98861 0.00079 0.00000 -0.01189 -0.01284 1.97577 A4 2.10792 -0.00092 0.00000 -0.00563 -0.00585 2.10207 A5 2.06383 -0.00035 0.00000 -0.00335 -0.00326 2.06057 A6 2.06553 0.00097 0.00000 0.00757 0.00767 2.07321 A7 2.07123 0.00548 0.00000 0.02076 0.02033 2.09157 A8 2.07523 -0.00130 0.00000 0.00635 0.00580 2.08102 A9 1.98868 -0.00109 0.00000 0.00368 0.00303 1.99170 A10 2.06935 0.00082 0.00000 -0.01292 -0.01337 2.05598 A11 2.06549 0.00672 0.00000 0.00052 0.00004 2.06553 A12 1.98702 -0.00162 0.00000 -0.01649 -0.01694 1.97009 A13 2.10707 -0.00078 0.00000 -0.00744 -0.00726 2.09981 A14 2.05877 0.00223 0.00000 -0.00085 -0.00096 2.05782 A15 2.07129 -0.00179 0.00000 0.00486 0.00474 2.07603 A16 2.09629 -0.00543 0.00000 0.00746 0.00712 2.10341 A17 2.07856 -0.00061 0.00000 0.00638 0.00612 2.08467 A18 1.98995 0.00146 0.00000 0.00613 0.00582 1.99577 D1 -0.59766 0.00005 0.00000 -0.03235 -0.03204 -0.62970 D2 2.87001 0.00089 0.00000 -0.02896 -0.02858 2.84143 D3 3.10301 0.00424 0.00000 0.04154 0.04116 -3.13902 D4 0.28749 0.00508 0.00000 0.04494 0.04462 0.33211 D5 3.12319 0.00663 0.00000 0.00541 0.00577 3.12896 D6 0.57282 0.00140 0.00000 -0.05136 -0.05148 0.52134 D7 -0.34479 0.00555 0.00000 0.00002 0.00027 -0.34452 D8 -2.89516 0.00033 0.00000 -0.05676 -0.05698 -2.95214 D9 -0.60177 0.00104 0.00000 -0.03599 -0.03595 -0.63772 D10 2.86537 0.00249 0.00000 -0.02516 -0.02521 2.84016 D11 -3.12831 -0.00851 0.00000 0.01898 0.01905 -3.10926 D12 0.33883 -0.00706 0.00000 0.02981 0.02979 0.36862 D13 -3.10736 -0.00605 0.00000 -0.00061 -0.00067 -3.10804 D14 0.56771 0.00303 0.00000 -0.04395 -0.04404 0.52367 D15 -0.29360 -0.00677 0.00000 -0.01258 -0.01259 -0.30619 D16 -2.90172 0.00230 0.00000 -0.05592 -0.05595 -2.95767 Item Value Threshold Converged? Maximum Force 0.010888 0.000450 NO RMS Force 0.004663 0.000300 NO Maximum Displacement 0.125816 0.001800 NO RMS Displacement 0.039218 0.001200 NO Predicted change in Energy=-8.744912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039632 -1.233076 -0.250383 2 6 0 -1.399709 -0.008817 0.297813 3 6 0 -0.942383 1.176701 -0.265346 4 1 0 -1.237005 2.120687 0.160491 5 1 0 -0.744073 1.213950 -1.319315 6 1 0 -1.763293 0.005035 1.310041 7 1 0 -0.948184 -1.303010 -1.320503 8 1 0 -1.409710 -2.136992 0.203941 9 6 0 0.996201 -1.187654 0.239564 10 6 0 1.405375 0.027151 -0.296138 11 6 0 0.986125 1.222009 0.275034 12 1 0 1.275828 2.164628 -0.155408 13 1 0 0.782153 1.260434 1.328133 14 1 0 1.770684 0.033673 -1.307793 15 1 0 0.903050 -1.258544 1.309653 16 1 0 1.364680 -2.095194 -0.209958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388879 0.000000 3 C 2.411785 1.389873 0.000000 4 H 3.384597 2.140120 1.076684 0.000000 5 H 2.686616 2.130756 1.073110 1.804156 0.000000 6 H 2.119323 1.075635 2.128036 2.464635 3.068192 7 H 1.076294 2.120792 2.694876 3.741451 2.525223 8 H 1.077235 2.130269 3.379229 4.261402 3.740615 9 C 2.094452 2.670850 3.098906 3.992315 3.350577 10 C 2.751059 2.867502 2.614265 3.401995 2.659983 11 C 3.226018 2.684708 2.003298 2.400635 2.352785 12 H 4.112756 3.476747 2.430749 2.532993 2.517632 13 H 3.468170 2.726367 2.349512 2.486045 3.056224 14 H 3.258933 3.554036 3.123130 3.944322 2.777983 15 H 2.491661 2.808619 3.437537 4.161683 3.967079 16 H 2.554525 3.500379 4.003861 4.967862 4.077738 6 7 8 9 10 6 H 0.000000 7 H 3.048794 0.000000 8 H 2.436547 1.797905 0.000000 9 C 3.191118 2.495546 2.586681 0.000000 10 C 3.552570 2.891001 3.585847 1.389299 0.000000 11 C 3.179869 3.558512 4.126496 2.409945 1.389134 12 H 4.005950 4.281143 5.083815 3.387032 2.146018 13 H 2.838247 4.071925 4.196495 2.687737 2.132522 14 H 4.398053 3.029707 4.136669 2.117966 1.075611 15 H 2.950596 3.216639 2.709820 1.076472 2.117524 16 H 4.062705 2.685183 2.805405 1.077718 2.124484 11 12 13 14 15 11 C 0.000000 12 H 1.075982 0.000000 13 H 1.073359 1.806149 0.000000 14 H 2.129088 2.472618 3.070870 0.000000 15 H 2.688956 3.742121 2.521945 3.045265 0.000000 16 H 3.373775 4.261097 3.737017 2.429436 1.795078 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 1.433306 0.742643 -0.242002 2 6 0 1.296383 -0.530081 0.296895 3 6 0 0.421540 -1.446412 -0.274711 4 1 0 0.331643 -2.434286 0.143944 5 1 0 0.226410 -1.397493 -1.328797 6 1 0 1.624755 -0.689148 1.308755 7 1 0 1.377950 0.849818 -1.311515 8 1 0 2.120044 1.432958 0.218749 9 6 0 -0.466101 1.476106 0.248929 10 6 0 -1.307721 0.514099 -0.295469 11 6 0 -1.378776 -0.754264 0.266581 12 1 0 -2.006114 -1.511254 -0.170625 13 1 0 -1.207364 -0.875257 1.319234 14 1 0 -1.645483 0.654999 -1.306905 15 1 0 -0.355294 1.498386 1.319452 16 1 0 -0.458333 2.458732 -0.193632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6116821 3.9699346 2.4642509 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 231.3149045145 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) = -231.616195613 A.U. after 14 cycles Convg = 0.3743D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003500363 0.007797708 0.001439642 2 6 -0.002671550 -0.004090845 -0.003038415 3 6 0.003888998 0.006167249 0.002503562 4 1 -0.002818804 -0.001290048 -0.000840081 5 1 -0.005182920 0.000020748 -0.001396906 6 1 -0.000576351 0.001314689 -0.000257043 7 1 0.005905050 -0.000145269 0.001809984 8 1 0.005263341 0.000261778 0.002304132 9 6 0.010943567 -0.000812227 -0.000612734 10 6 0.002245600 -0.007762826 0.002528981 11 6 -0.011444115 -0.001678609 -0.002541030 12 1 0.001963221 -0.001349691 0.000005860 13 1 0.005615681 -0.000128617 0.001331827 14 1 0.000744014 0.001819816 0.000312805 15 1 -0.006001143 -0.000337938 -0.001827365 16 1 -0.004374227 0.000214081 -0.001723220 ------------------------------------------------------------------- Cartesian Forces: Max 0.011444115 RMS 0.003866213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008703920 RMS 0.003567299 Search for a saddle point. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 9 Eigenvalues --- -0.05583 0.00715 0.02118 0.02195 0.02204 Eigenvalues --- 0.02302 0.02377 0.02439 0.02593 0.02730 Eigenvalues --- 0.03035 0.03236 0.03930 0.07547 0.08873 Eigenvalues --- 0.12551 0.14191 0.15058 0.15452 0.15603 Eigenvalues --- 0.15648 0.15954 0.16001 0.16228 0.16707 Eigenvalues --- 0.18193 0.21513 0.26347 0.33071 0.33563 Eigenvalues --- 0.34495 0.34935 0.36497 0.36498 0.36740 Eigenvalues --- 0.38406 0.38839 0.42054 0.44849 0.45960 Eigenvalues --- 0.50122 0.505451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.12358 0.01605 0.02294 -0.37136 -0.07049 R6 R7 R8 R9 R10 1 -0.20308 -0.14823 -0.00166 -0.02553 -0.00586 R11 R12 R13 R14 R15 1 0.41840 0.21803 0.10097 0.23591 0.10443 R16 R17 R18 R19 R20 1 -0.07207 -0.21612 0.12199 0.01554 0.01601 R21 R22 R23 R24 A1 1 -0.14596 -0.00170 -0.01802 -0.00486 -0.06530 A2 A3 A4 A5 A6 1 -0.06955 -0.03011 -0.01461 -0.00983 0.02583 A7 A8 A9 A10 A11 1 0.07712 0.04391 0.02551 -0.06885 -0.06671 A12 A13 A14 A15 A16 1 -0.03483 -0.01449 -0.00883 0.02493 0.06696 A17 A18 D1 D2 D3 1 0.03948 0.02196 -0.11149 -0.12111 0.17352 D4 D5 D6 D7 D8 1 0.16390 0.17165 -0.13946 0.17464 -0.13647 D9 D10 D11 D12 D13 1 -0.10864 -0.11879 0.16542 0.15527 0.16287 D14 D15 D16 1 -0.13926 0.16661 -0.13552 RFO step: Lambda0=1.027446610D-03 Lambda=-6.38167320D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.04460418 RMS(Int)= 0.00087046 Iteration 2 RMS(Cart)= 0.00084043 RMS(Int)= 0.00027024 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00027024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62460 -0.00270 0.00000 -0.00034 -0.00015 2.62445 R2 2.03390 0.00098 0.00000 -0.00200 -0.00181 2.03209 R3 2.03568 0.00391 0.00000 -0.00001 0.00015 2.03583 R4 3.95794 0.00372 0.00000 -0.05832 -0.05830 3.89964 R5 4.70856 -0.00315 0.00000 -0.09949 -0.09915 4.60941 R6 4.82735 0.00523 0.00000 -0.08668 -0.08641 4.74094 R7 2.62648 -0.00085 0.00000 -0.00266 -0.00248 2.62400 R8 2.03266 -0.00003 0.00000 0.00023 0.00023 2.03288 R9 2.03464 -0.00559 0.00000 -0.00207 -0.00195 2.03269 R10 2.02788 -0.00018 0.00000 0.00184 0.00179 2.02967 R11 3.78569 -0.00054 0.00000 0.05102 0.05081 3.83649 R12 4.59345 -0.00496 0.00000 0.04911 0.04947 4.64292 R13 4.43993 0.00050 0.00000 0.06767 0.06763 4.50757 R14 4.53654 0.00870 0.00000 0.09658 0.09637 4.63291 R15 4.44612 0.00112 0.00000 0.06712 0.06723 4.51335 R16 4.71590 -0.00405 0.00000 -0.10039 -0.10072 4.61518 R17 4.88812 -0.00799 0.00000 -0.13248 -0.13275 4.75537 R18 2.62540 -0.00504 0.00000 -0.00150 -0.00168 2.62372 R19 2.03424 0.00048 0.00000 -0.00224 -0.00242 2.03182 R20 2.03659 -0.00409 0.00000 -0.00325 -0.00341 2.03318 R21 2.62508 0.00328 0.00000 -0.00126 -0.00145 2.62363 R22 2.03261 -0.00003 0.00000 0.00024 0.00024 2.03285 R23 2.03331 0.00224 0.00000 0.00165 0.00144 2.03475 R24 2.02835 -0.00003 0.00000 0.00200 0.00202 2.03037 A1 2.06206 0.00231 0.00000 0.00960 0.00927 2.07133 A2 2.07615 -0.00186 0.00000 0.00147 0.00116 2.07731 A3 1.97577 0.00047 0.00000 0.00904 0.00885 1.98462 A4 2.10207 -0.00107 0.00000 0.00252 0.00281 2.10488 A5 2.06057 0.00066 0.00000 0.00182 0.00171 2.06228 A6 2.07321 -0.00014 0.00000 -0.00577 -0.00592 2.06728 A7 2.09157 0.00202 0.00000 -0.00430 -0.00445 2.08712 A8 2.08102 -0.00233 0.00000 -0.00223 -0.00221 2.07881 A9 1.99170 0.00017 0.00000 -0.00107 -0.00111 1.99060 A10 2.05598 0.00247 0.00000 0.01375 0.01327 2.06925 A11 2.06553 0.00492 0.00000 0.01194 0.01143 2.07697 A12 1.97009 -0.00036 0.00000 0.01306 0.01228 1.98236 A13 2.09981 -0.00009 0.00000 0.00317 0.00285 2.10265 A14 2.05782 0.00209 0.00000 0.00376 0.00386 2.06168 A15 2.07603 -0.00242 0.00000 -0.00791 -0.00774 2.06829 A16 2.10341 -0.00437 0.00000 -0.01459 -0.01485 2.08856 A17 2.08467 -0.00163 0.00000 -0.00488 -0.00535 2.07932 A18 1.99577 0.00153 0.00000 -0.00328 -0.00380 1.99197 D1 -0.62970 0.00121 0.00000 0.01977 0.01962 -0.61008 D2 2.84143 0.00308 0.00000 0.02568 0.02545 2.86688 D3 -3.13902 -0.00050 0.00000 -0.01689 -0.01671 3.12746 D4 0.33211 0.00137 0.00000 -0.01097 -0.01088 0.32122 D5 3.12896 0.00439 0.00000 0.03217 0.03198 -3.12225 D6 0.52134 0.00465 0.00000 0.04822 0.04807 0.56942 D7 -0.34452 0.00265 0.00000 0.02764 0.02756 -0.31696 D8 -2.95214 0.00291 0.00000 0.04368 0.04366 -2.90848 D9 -0.63772 0.00211 0.00000 0.02030 0.02067 -0.61705 D10 2.84016 0.00395 0.00000 0.02504 0.02553 2.86569 D11 -3.10926 -0.00852 0.00000 -0.04394 -0.04437 3.12956 D12 0.36862 -0.00669 0.00000 -0.03920 -0.03950 0.32912 D13 -3.10804 -0.00457 0.00000 -0.00214 -0.00172 -3.10975 D14 0.52367 0.00533 0.00000 0.05119 0.05116 0.57483 D15 -0.30619 -0.00556 0.00000 -0.00468 -0.00439 -0.31058 D16 -2.95767 0.00434 0.00000 0.04864 0.04849 -2.90918 Item Value Threshold Converged? Maximum Force 0.008704 0.000450 NO RMS Force 0.003567 0.000300 NO Maximum Displacement 0.135108 0.001800 NO RMS Displacement 0.044596 0.001200 NO Predicted change in Energy=-2.750745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005520 -1.212102 -0.251414 2 6 0 -1.407460 0.000290 0.293857 3 6 0 -0.978060 1.200249 -0.257334 4 1 0 -1.284952 2.129578 0.188979 5 1 0 -0.809318 1.257943 -1.316481 6 1 0 -1.780745 0.004337 1.302762 7 1 0 -0.876688 -1.281395 -1.316752 8 1 0 -1.343303 -2.127845 0.204569 9 6 0 0.996677 -1.203166 0.248161 10 6 0 1.412303 0.006343 -0.292233 11 6 0 0.985510 1.207259 0.258414 12 1 0 1.292067 2.137448 -0.188968 13 1 0 0.812517 1.265057 1.317245 14 1 0 1.789232 0.008778 -1.299772 15 1 0 0.864936 -1.272174 1.313017 16 1 0 1.332911 -2.119619 -0.204225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388801 0.000000 3 C 2.412514 1.388560 0.000000 4 H 3.382137 2.135386 1.075653 0.000000 5 H 2.697032 2.129003 1.074055 1.803437 0.000000 6 H 2.120415 1.075755 2.123301 2.450096 3.061965 7 H 1.075335 2.125675 2.700222 3.750819 2.540232 8 H 1.077313 2.130973 3.379788 4.257851 3.749972 9 C 2.063601 2.688916 3.151431 4.039370 3.430274 10 C 2.707793 2.880035 2.672164 3.466247 2.747941 11 C 3.174497 2.680362 2.030186 2.451630 2.388362 12 H 4.062301 3.476782 2.456928 2.604598 2.541778 13 H 3.449966 2.752319 2.385302 2.533723 3.093042 14 H 3.224940 3.571913 3.188132 4.020544 2.883254 15 H 2.439192 2.796719 3.460565 4.178204 4.014832 16 H 2.508800 3.500248 4.045359 5.006344 4.151407 6 7 8 9 10 6 H 0.000000 7 H 3.054878 0.000000 8 H 2.437947 1.802394 0.000000 9 C 3.206918 2.442246 2.516434 0.000000 10 C 3.569253 2.819111 3.520644 1.388410 0.000000 11 C 3.192155 3.484584 4.068070 2.410472 1.388367 12 H 4.027108 4.202842 5.029192 3.382017 2.136990 13 H 2.883510 4.034324 4.171018 2.696105 2.129442 14 H 4.417911 2.961750 4.079335 2.119680 1.075740 15 H 2.937552 3.154207 2.614794 1.075191 2.123922 16 H 4.059194 2.612022 2.707268 1.075915 2.129264 11 12 13 14 15 11 C 0.000000 12 H 1.076745 0.000000 13 H 1.074426 1.805467 0.000000 14 H 2.123739 2.451998 3.062840 0.000000 15 H 2.697093 3.750190 2.537776 3.053166 0.000000 16 H 3.376809 4.257290 3.747228 2.436908 1.799774 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 1.107406 1.119612 -0.253129 2 6 0 1.403348 -0.124246 0.289093 3 6 0 0.868630 -1.281040 -0.262273 4 1 0 1.094370 -2.234430 0.181707 5 1 0 0.691994 -1.321956 -1.320913 6 1 0 1.778162 -0.162673 1.296707 7 1 0 0.981633 1.201707 -1.317923 8 1 0 1.525638 2.001471 0.202953 9 6 0 -0.886216 1.285324 0.253292 10 6 0 -1.408013 0.117792 -0.287338 11 6 0 -1.086291 -1.116821 0.260191 12 1 0 -1.474655 -2.015820 -0.187417 13 1 0 -0.915542 -1.191324 1.318343 14 1 0 -1.787021 0.150080 -1.293581 15 1 0 -0.745428 1.340744 1.317784 16 1 0 -1.142333 2.228470 -0.196679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5855767 3.9839580 2.4571962 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 231.2137367841 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) = -231.618842722 A.U. after 14 cycles Convg = 0.5873D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000568711 0.001945751 0.001239856 2 6 -0.001344837 -0.001794443 -0.001796634 3 6 0.003607752 0.000852787 0.000918731 4 1 -0.000910853 -0.000364270 0.000051157 5 1 -0.001985024 -0.000072660 -0.000197202 6 1 -0.000263467 0.000489547 -0.000126656 7 1 0.002153593 0.000005647 0.001115494 8 1 0.002327911 0.000754217 0.000553547 9 6 0.001804009 0.000277851 -0.000148388 10 6 0.000327508 -0.002269983 0.000903685 11 6 -0.004472417 0.000788538 -0.000983191 12 1 0.000616479 -0.001076126 0.000352975 13 1 0.002247039 0.000011087 -0.000077650 14 1 0.000317981 0.000657757 0.000133537 15 1 -0.002197347 -0.000075156 -0.000961784 16 1 -0.001659615 -0.000130542 -0.000977477 ------------------------------------------------------------------- Cartesian Forces: Max 0.004472417 RMS 0.001397307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002261330 RMS 0.000976868 Search for a saddle point. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 Eigenvalues --- -0.05333 -0.00038 0.02125 0.02188 0.02215 Eigenvalues --- 0.02321 0.02406 0.02472 0.02660 0.02738 Eigenvalues --- 0.02931 0.03264 0.03992 0.07564 0.08879 Eigenvalues --- 0.12635 0.14168 0.15033 0.15432 0.15595 Eigenvalues --- 0.15645 0.15971 0.16014 0.16232 0.16703 Eigenvalues --- 0.18165 0.21905 0.26430 0.33140 0.33685 Eigenvalues --- 0.34534 0.34998 0.36497 0.36498 0.36750 Eigenvalues --- 0.38455 0.38856 0.43026 0.44976 0.45980 Eigenvalues --- 0.50481 0.507621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.12301 0.01500 0.01744 -0.39478 -0.06863 R6 R7 R8 R9 R10 1 -0.22428 -0.14887 -0.00165 -0.02077 -0.00678 R11 R12 R13 R14 R15 1 0.39683 0.20634 0.09919 0.20775 0.07711 R16 R17 R18 R19 R20 1 -0.09228 -0.22463 0.12636 0.01218 0.02031 R21 R22 R23 R24 A1 1 -0.14506 -0.00157 -0.02072 -0.00975 -0.06877 A2 A3 A4 A5 A6 1 -0.06755 -0.02421 -0.01631 -0.01198 0.02449 A7 A8 A9 A10 A11 1 0.07209 0.04570 0.02645 -0.06308 -0.06981 A12 A13 A14 A15 A16 1 -0.02558 -0.00860 -0.01369 0.02371 0.07163 A17 A18 D1 D2 D3 1 0.04937 0.02516 -0.13376 -0.12586 0.16225 D4 D5 D6 D7 D8 1 0.17015 0.17904 -0.11640 0.16424 -0.13120 D9 D10 D11 D12 D13 1 -0.11283 -0.12211 0.17471 0.16544 0.16591 D14 D15 D16 1 -0.13754 0.16803 -0.13543 RFO step: Lambda0=1.489027550D-04 Lambda=-2.37210779D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.02380019 RMS(Int)= 0.00024253 Iteration 2 RMS(Cart)= 0.00036199 RMS(Int)= 0.00009711 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62445 -0.00172 0.00000 0.00167 0.00167 2.62612 R2 2.03209 0.00023 0.00000 -0.00095 -0.00097 2.03112 R3 2.03583 0.00017 0.00000 -0.00441 -0.00443 2.03139 R4 3.89964 0.00071 0.00000 -0.10431 -0.10441 3.79523 R5 4.60941 -0.00122 0.00000 -0.07717 -0.07715 4.53225 R6 4.74094 0.00047 0.00000 -0.11042 -0.11038 4.63056 R7 2.62400 -0.00038 0.00000 0.00655 0.00654 2.63054 R8 2.03288 -0.00003 0.00000 0.00011 0.00011 2.03299 R9 2.03269 -0.00089 0.00000 0.00270 0.00267 2.03536 R10 2.02967 -0.00013 0.00000 -0.00101 -0.00102 2.02865 R11 3.83649 -0.00077 0.00000 -0.08628 -0.08640 3.75009 R12 4.64292 -0.00069 0.00000 -0.07782 -0.07778 4.56514 R13 4.50757 0.00046 0.00000 -0.04631 -0.04628 4.46128 R14 4.63291 0.00148 0.00000 -0.07242 -0.07237 4.56054 R15 4.51335 0.00002 0.00000 -0.06188 -0.06186 4.45149 R16 4.61518 -0.00197 0.00000 -0.09143 -0.09140 4.52377 R17 4.75537 -0.00220 0.00000 -0.11374 -0.11370 4.64167 R18 2.62372 -0.00140 0.00000 0.00404 0.00405 2.62776 R19 2.03182 -0.00002 0.00000 -0.00134 -0.00135 2.03046 R20 2.03318 -0.00027 0.00000 0.00185 0.00183 2.03502 R21 2.62363 0.00073 0.00000 0.00644 0.00644 2.63007 R22 2.03285 -0.00001 0.00000 0.00016 0.00016 2.03301 R23 2.03475 -0.00050 0.00000 -0.00286 -0.00288 2.03187 R24 2.03037 -0.00068 0.00000 -0.00265 -0.00266 2.02771 A1 2.07133 0.00056 0.00000 -0.00264 -0.00268 2.06865 A2 2.07731 -0.00024 0.00000 -0.00228 -0.00230 2.07501 A3 1.98462 0.00016 0.00000 -0.00452 -0.00458 1.98004 A4 2.10488 -0.00027 0.00000 -0.00661 -0.00690 2.09799 A5 2.06228 0.00032 0.00000 -0.00057 -0.00084 2.06144 A6 2.06728 -0.00027 0.00000 -0.00503 -0.00528 2.06200 A7 2.08712 -0.00026 0.00000 -0.01051 -0.01066 2.07646 A8 2.07881 -0.00091 0.00000 -0.00244 -0.00260 2.07621 A9 1.99060 0.00038 0.00000 -0.00324 -0.00344 1.98715 A10 2.06925 0.00095 0.00000 0.00179 0.00178 2.07103 A11 2.07697 0.00080 0.00000 -0.00518 -0.00517 2.07179 A12 1.98236 0.00000 0.00000 -0.00152 -0.00153 1.98083 A13 2.10265 0.00040 0.00000 -0.00289 -0.00304 2.09961 A14 2.06168 0.00045 0.00000 -0.00122 -0.00136 2.06032 A15 2.06829 -0.00094 0.00000 -0.00496 -0.00509 2.06320 A16 2.08856 -0.00127 0.00000 -0.00816 -0.00830 2.08026 A17 2.07932 -0.00059 0.00000 -0.00212 -0.00227 2.07704 A18 1.99197 0.00041 0.00000 -0.00567 -0.00587 1.98610 D1 -0.61008 0.00008 0.00000 -0.04823 -0.04821 -0.65829 D2 2.86688 0.00088 0.00000 -0.00665 -0.00661 2.86027 D3 3.12746 -0.00084 0.00000 -0.02979 -0.02985 3.09761 D4 0.32122 -0.00004 0.00000 0.01178 0.01175 0.33298 D5 -3.12225 0.00065 0.00000 0.03015 0.03019 -3.09206 D6 0.56942 0.00210 0.00000 0.06339 0.06328 0.63270 D7 -0.31696 -0.00004 0.00000 -0.01070 -0.01058 -0.32754 D8 -2.90848 0.00141 0.00000 0.02253 0.02251 -2.88597 D9 -0.61705 0.00082 0.00000 -0.03542 -0.03542 -0.65247 D10 2.86569 0.00131 0.00000 -0.00492 -0.00490 2.86080 D11 3.12956 -0.00226 0.00000 -0.02629 -0.02633 3.10323 D12 0.32912 -0.00177 0.00000 0.00421 0.00420 0.33331 D13 -3.10975 -0.00105 0.00000 0.01683 0.01688 -3.09287 D14 0.57483 0.00176 0.00000 0.05081 0.05073 0.62556 D15 -0.31058 -0.00128 0.00000 -0.01307 -0.01298 -0.32356 D16 -2.90918 0.00153 0.00000 0.02091 0.02087 -2.88831 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.071686 0.001800 NO RMS Displacement 0.023868 0.001200 NO Predicted change in Energy=-7.186386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975512 -1.209866 -0.245533 2 6 0 -1.408005 -0.001125 0.286555 3 6 0 -0.956364 1.201579 -0.249403 4 1 0 -1.267820 2.125929 0.207370 5 1 0 -0.799716 1.272116 -1.309083 6 1 0 -1.787788 0.002706 1.293096 7 1 0 -0.844991 -1.284799 -1.309768 8 1 0 -1.305368 -2.125715 0.210504 9 6 0 0.971377 -1.204677 0.247486 10 6 0 1.403013 0.003388 -0.289079 11 6 0 0.963900 1.208494 0.251231 12 1 0 1.272818 2.131508 -0.205620 13 1 0 0.813294 1.279247 1.311269 14 1 0 1.775620 0.004274 -1.298316 15 1 0 0.846897 -1.280588 1.312024 16 1 0 1.298751 -2.121490 -0.212907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389685 0.000000 3 C 2.411524 1.392023 0.000000 4 H 3.379067 2.133138 1.077065 0.000000 5 H 2.705970 2.130075 1.073516 1.802151 0.000000 6 H 2.120732 1.075813 2.123173 2.440746 3.059251 7 H 1.074823 2.124394 2.705338 3.756801 2.557315 8 H 1.074967 2.128427 3.377011 4.251811 3.756339 9 C 2.008350 2.666744 3.123004 4.013545 3.419675 10 C 2.670442 2.869354 2.646487 3.447461 2.738994 11 C 3.139515 2.662773 1.984464 2.413335 2.355625 12 H 4.027575 3.460805 2.415769 2.573991 2.500316 13 H 3.437899 2.761080 2.360810 2.503298 3.077028 14 H 3.186097 3.556306 3.161881 4.003877 2.870521 15 H 2.398366 2.788045 3.442522 4.158923 4.012210 16 H 2.450387 3.474470 4.016175 4.980410 4.137841 6 7 8 9 10 6 H 0.000000 7 H 3.053102 0.000000 8 H 2.436167 1.797307 0.000000 9 C 3.188113 2.393877 2.456266 0.000000 10 C 3.561529 2.784735 3.481090 1.390551 0.000000 11 C 3.179810 3.453304 4.033384 2.413185 1.391774 12 H 4.018116 4.168382 4.994412 3.380282 2.133732 13 H 2.897502 4.024186 4.158627 2.706752 2.129953 14 H 4.406052 2.920521 4.038054 2.120819 1.075823 15 H 2.930660 3.120303 2.561217 1.074476 2.126356 16 H 4.038190 2.549272 2.638320 1.076885 2.128798 11 12 13 14 15 11 C 0.000000 12 H 1.075221 0.000000 13 H 1.073019 1.799574 0.000000 14 H 2.123706 2.443750 3.059667 0.000000 15 H 2.708228 3.758597 2.560055 3.054058 0.000000 16 H 3.378807 4.253083 3.758164 2.434007 1.799083 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 -1.099713 1.095935 0.253863 2 6 0 -1.402011 -0.153800 -0.273397 3 6 0 -0.816460 -1.298890 0.259167 4 1 0 -1.028924 -2.252560 -0.194090 5 1 0 -0.643375 -1.350066 1.317401 6 1 0 -1.788248 -0.200899 -1.276381 7 1 0 -0.968492 1.186499 1.316795 8 1 0 -1.532063 1.969372 -0.199717 9 6 0 0.831449 1.303221 -0.257128 10 6 0 1.397710 0.150611 0.276231 11 6 0 1.088359 -1.096249 -0.259192 12 1 0 1.500690 -1.979101 0.195402 13 1 0 0.936756 -1.184852 -1.317745 14 1 0 1.777355 0.192239 1.281981 15 1 0 0.689705 1.363254 -1.320520 16 1 0 1.060595 2.251149 0.199606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914706 4.0904805 2.4925665 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 232.3453850292 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) = -231.619057761 A.U. after 14 cycles Convg = 0.3494D-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 -0.003138024 0.001429031 -0.001236393 2 6 0.000957968 0.000011666 0.000450926 3 6 -0.000722729 0.001327208 0.000897409 4 1 -0.001246491 -0.000683648 -0.000950431 5 1 -0.001888471 0.000047233 -0.000868728 6 1 -0.000456267 0.000234882 -0.000111292 7 1 0.001409470 -0.000040937 0.000320564 8 1 0.000383059 -0.000812144 0.000936959 9 6 0.004162701 0.000235505 -0.000610268 10 6 0.000218874 -0.001182343 0.000793920 11 6 -0.000986012 -0.001394154 -0.000797229 12 1 0.001459036 0.000235429 -0.000018169 13 1 0.001544470 -0.000183205 0.001258208 14 1 0.000415125 0.000352632 0.000126983 15 1 -0.001532471 0.000115871 -0.000123622 16 1 -0.000580238 0.000306973 -0.000068837 ------------------------------------------------------------------- Cartesian Forces: Max 0.004162701 RMS 0.001133052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002195890 RMS 0.000856198 Search for a saddle point. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 Eigenvalues --- -0.05334 0.00888 0.02128 0.02199 0.02238 Eigenvalues --- 0.02357 0.02429 0.02592 0.02721 0.02836 Eigenvalues --- 0.03073 0.03316 0.04009 0.07602 0.08885 Eigenvalues --- 0.12588 0.13994 0.14890 0.15336 0.15512 Eigenvalues --- 0.15614 0.15964 0.16033 0.16232 0.16700 Eigenvalues --- 0.18109 0.21930 0.26562 0.33007 0.33751 Eigenvalues --- 0.34499 0.34974 0.36497 0.36498 0.36774 Eigenvalues --- 0.38463 0.38964 0.43189 0.45009 0.46003 Eigenvalues --- 0.50497 0.509431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.12676 0.01460 0.01919 -0.39416 -0.07470 R6 R7 R8 R9 R10 1 -0.21624 -0.14861 -0.00156 -0.02167 -0.00633 R11 R12 R13 R14 R15 1 0.39792 0.19812 0.08862 0.19868 0.08083 R16 R17 R18 R19 R20 1 -0.08300 -0.21543 0.12735 0.01373 0.01963 R21 R22 R23 R24 A1 1 -0.14789 -0.00158 -0.02023 -0.00655 -0.06954 A2 A3 A4 A5 A6 1 -0.06944 -0.02740 -0.01564 -0.01276 0.02525 A7 A8 A9 A10 A11 1 0.07843 0.05062 0.02911 -0.06772 -0.07116 A12 A13 A14 A15 A16 1 -0.02745 -0.01428 -0.01378 0.02677 0.07904 A17 A18 D1 D2 D3 1 0.05099 0.02856 -0.13003 -0.12632 0.16661 D4 D5 D6 D7 D8 1 0.17033 0.17567 -0.12547 0.16391 -0.13724 D9 D10 D11 D12 D13 1 -0.12427 -0.12615 0.17212 0.17024 0.17237 D14 D15 D16 1 -0.13429 0.16577 -0.14089 RFO step: Lambda0=8.311170447D-05 Lambda=-6.08848940D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01723039 RMS(Int)= 0.00010208 Iteration 2 RMS(Cart)= 0.00014671 RMS(Int)= 0.00004457 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62612 0.00024 0.00000 -0.00089 -0.00088 2.62525 R2 2.03112 0.00008 0.00000 -0.00083 -0.00083 2.03029 R3 2.03139 0.00128 0.00000 0.00194 0.00196 2.03335 R4 3.79523 0.00148 0.00000 0.02120 0.02123 3.81646 R5 4.53225 -0.00107 0.00000 -0.01196 -0.01197 4.52028 R6 4.63056 0.00138 0.00000 0.01221 0.01222 4.64278 R7 2.63054 -0.00030 0.00000 -0.00517 -0.00516 2.62538 R8 2.03299 0.00006 0.00000 0.00002 0.00002 2.03301 R9 2.03536 -0.00192 0.00000 -0.00227 -0.00227 2.03308 R10 2.02865 -0.00015 0.00000 0.00144 0.00144 2.03010 R11 3.75009 0.00031 0.00000 0.06708 0.06703 3.81712 R12 4.56514 0.00009 0.00000 0.07637 0.07641 4.64155 R13 4.46128 0.00021 0.00000 0.05981 0.05984 4.52113 R14 4.56054 0.00220 0.00000 0.08171 0.08171 4.64225 R15 4.45149 0.00135 0.00000 0.06594 0.06593 4.51741 R16 4.52377 -0.00041 0.00000 -0.00729 -0.00729 4.51649 R17 4.64167 -0.00051 0.00000 0.00238 0.00236 4.64403 R18 2.62776 -0.00154 0.00000 -0.00221 -0.00222 2.62554 R19 2.03046 0.00064 0.00000 -0.00034 -0.00033 2.03013 R20 2.03502 -0.00123 0.00000 -0.00159 -0.00160 2.03342 R21 2.63007 -0.00023 0.00000 -0.00451 -0.00452 2.62555 R22 2.03301 0.00002 0.00000 0.00000 0.00000 2.03302 R23 2.03187 0.00058 0.00000 0.00134 0.00132 2.03319 R24 2.02771 0.00090 0.00000 0.00223 0.00222 2.02993 A1 2.06865 0.00084 0.00000 0.00573 0.00563 2.07429 A2 2.07501 -0.00021 0.00000 0.00217 0.00206 2.07707 A3 1.98004 0.00010 0.00000 0.00585 0.00574 1.98579 A4 2.09799 -0.00006 0.00000 0.00444 0.00439 2.10238 A5 2.06144 0.00016 0.00000 0.00207 0.00199 2.06343 A6 2.06200 -0.00003 0.00000 0.00056 0.00048 2.06248 A7 2.07646 0.00042 0.00000 0.00086 0.00086 2.07732 A8 2.07621 -0.00059 0.00000 -0.00207 -0.00208 2.07414 A9 1.98715 -0.00012 0.00000 -0.00034 -0.00034 1.98681 A10 2.07103 0.00015 0.00000 0.00398 0.00387 2.07490 A11 2.07179 0.00098 0.00000 0.00545 0.00535 2.07714 A12 1.98083 0.00001 0.00000 0.00521 0.00508 1.98591 A13 2.09961 -0.00076 0.00000 0.00331 0.00323 2.10285 A14 2.06032 0.00074 0.00000 0.00304 0.00300 2.06332 A15 2.06320 -0.00007 0.00000 -0.00036 -0.00041 2.06280 A16 2.08026 -0.00087 0.00000 -0.00275 -0.00275 2.07751 A17 2.07704 -0.00099 0.00000 -0.00268 -0.00268 2.07436 A18 1.98610 0.00048 0.00000 0.00058 0.00056 1.98667 D1 -0.65829 0.00101 0.00000 0.03056 0.03059 -0.62769 D2 2.86027 0.00079 0.00000 0.00977 0.00978 2.87004 D3 3.09761 -0.00029 0.00000 0.00481 0.00481 3.10242 D4 0.33298 -0.00051 0.00000 -0.01598 -0.01600 0.31697 D5 -3.09206 0.00000 0.00000 -0.00880 -0.00880 -3.10086 D6 0.63270 0.00058 0.00000 -0.00583 -0.00583 0.62687 D7 -0.32754 0.00026 0.00000 0.01232 0.01232 -0.31522 D8 -2.88597 0.00084 0.00000 0.01529 0.01530 -2.87067 D9 -0.65247 0.00045 0.00000 0.02733 0.02736 -0.62511 D10 2.86080 0.00072 0.00000 0.00962 0.00963 2.87043 D11 3.10323 -0.00152 0.00000 0.00029 0.00025 3.10349 D12 0.33331 -0.00125 0.00000 -0.01743 -0.01748 0.31584 D13 -3.09287 -0.00103 0.00000 -0.01030 -0.01026 -3.10313 D14 0.62556 0.00140 0.00000 -0.00139 -0.00141 0.62415 D15 -0.32356 -0.00114 0.00000 0.00816 0.00818 -0.31538 D16 -2.88831 0.00129 0.00000 0.01706 0.01703 -2.87128 Item Value Threshold Converged? Maximum Force 0.002196 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.059448 0.001800 NO RMS Displacement 0.017279 0.001200 NO Predicted change in Energy=-2.713141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978683 -1.205624 -0.247441 2 6 0 -1.411673 0.000554 0.288830 3 6 0 -0.978428 1.206164 -0.248700 4 1 0 -1.298096 2.126226 0.208222 5 1 0 -0.831175 1.276975 -1.310482 6 1 0 -1.797255 0.001625 1.293183 7 1 0 -0.832115 -1.277936 -1.309320 8 1 0 -1.299883 -2.125170 0.209777 9 6 0 0.979071 -1.206344 0.248461 10 6 0 1.409664 -0.000099 -0.289983 11 6 0 0.979232 1.205977 0.248985 12 1 0 1.298711 2.125919 -0.208446 13 1 0 0.834380 1.276822 1.311005 14 1 0 1.792537 0.000378 -1.295373 15 1 0 0.834886 -1.278452 1.310596 16 1 0 1.298932 -2.126036 -0.209488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389221 0.000000 3 C 2.411789 1.389293 0.000000 4 H 3.377999 2.130229 1.075862 0.000000 5 H 2.704647 2.126976 1.074280 1.801583 0.000000 6 H 2.121564 1.075825 2.121037 2.437258 3.055962 7 H 1.074382 2.127090 2.705009 3.756113 2.554911 8 H 1.076003 2.130129 3.378065 4.251396 3.755725 9 C 2.019584 2.678413 3.146295 4.036475 3.445892 10 C 2.675687 2.880099 2.675773 3.478711 2.773751 11 C 3.145742 2.677884 2.019932 2.456572 2.390513 12 H 4.035744 3.480035 2.456203 2.630023 2.543934 13 H 3.446519 2.778211 2.392478 2.546581 3.105844 14 H 3.198791 3.574446 3.198077 4.041292 2.917840 15 H 2.392032 2.779729 3.448598 4.166134 4.021941 16 H 2.456853 3.481104 4.036269 5.000076 4.162935 6 7 8 9 10 6 H 0.000000 7 H 3.056435 0.000000 8 H 2.438115 1.801186 0.000000 9 C 3.202908 2.390021 2.457513 0.000000 10 C 3.576415 2.774434 3.479559 1.389374 0.000000 11 C 3.201515 3.446609 4.036390 2.412322 1.389380 12 H 4.043825 4.163961 4.999936 3.378596 2.130472 13 H 2.924372 4.021206 4.164293 2.704820 2.127120 14 H 4.425747 2.919431 4.043080 2.121634 1.075826 15 H 2.926955 3.105294 2.546757 1.074299 2.127535 16 H 4.046151 2.543671 2.632417 1.076040 2.130340 11 12 13 14 15 11 C 0.000000 12 H 1.075920 0.000000 13 H 1.074191 1.801472 0.000000 14 H 2.121315 2.437868 3.056237 0.000000 15 H 2.705594 3.756642 2.555274 3.056726 0.000000 16 H 3.378568 4.251955 3.755949 2.438120 1.801219 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 -0.973455 1.208086 0.256015 2 6 0 -1.414010 0.003068 -0.276695 3 6 0 -0.979149 -1.203696 0.256926 4 1 0 -1.304997 -2.122890 -0.197368 5 1 0 -0.822965 -1.275045 1.317395 6 1 0 -1.808196 0.003115 -1.277702 7 1 0 -0.817603 1.279860 1.316607 8 1 0 -1.296294 2.128497 -0.198299 9 6 0 0.979967 1.204053 -0.256668 10 6 0 1.412183 -0.003340 0.277889 11 6 0 0.974164 -1.208261 -0.257539 12 1 0 1.295283 -2.129064 0.197002 13 1 0 0.820031 -1.278574 -1.318287 14 1 0 1.803666 -0.004927 1.279956 15 1 0 0.826853 1.276691 -1.317516 16 1 0 1.306016 2.122877 0.198651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919535 4.0336497 2.4717621 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 231.7687683580 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) = -231.619320509 A.U. after 14 cycles Convg = 0.1418D-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 -0.000105320 -0.000322531 -0.000401403 2 6 0.000390468 0.000219231 0.000257584 3 6 -0.000070833 -0.000013788 -0.000238828 4 1 -0.000072093 0.000082475 0.000008274 5 1 -0.000068487 0.000079719 0.000028118 6 1 -0.000002348 -0.000068643 0.000021497 7 1 -0.000083629 0.000003557 0.000076641 8 1 0.000043056 -0.000006901 0.000048832 9 6 -0.000059281 -0.000003149 0.000080085 10 6 0.000045966 0.000153532 0.000219775 11 6 0.000017612 -0.000235522 -0.000015861 12 1 0.000041997 0.000017499 -0.000034507 13 1 -0.000026622 0.000025663 0.000034716 14 1 -0.000016776 -0.000041842 -0.000016155 15 1 0.000003455 0.000069707 -0.000025757 16 1 -0.000037167 0.000040992 -0.000043012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401403 RMS 0.000129915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000292812 RMS 0.000112269 Search for a saddle point. Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 Eigenvalues --- -0.05297 0.00939 0.02128 0.02172 0.02278 Eigenvalues --- 0.02353 0.02429 0.02712 0.02741 0.02812 Eigenvalues --- 0.03174 0.03382 0.04141 0.07496 0.08964 Eigenvalues --- 0.12459 0.14051 0.14952 0.15015 0.15558 Eigenvalues --- 0.15598 0.16009 0.16036 0.16289 0.16645 Eigenvalues --- 0.18160 0.22172 0.26616 0.33102 0.33742 Eigenvalues --- 0.34461 0.34989 0.36497 0.36498 0.36781 Eigenvalues --- 0.38455 0.39171 0.43302 0.44773 0.45110 Eigenvalues --- 0.49830 0.511411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.12715 0.01187 0.01783 -0.39221 -0.08452 R6 R7 R8 R9 R10 1 -0.22317 -0.14395 -0.00155 -0.01662 -0.00590 R11 R12 R13 R14 R15 1 0.39971 0.19974 0.08637 0.19615 0.09315 R16 R17 R18 R19 R20 1 -0.07692 -0.21844 0.12722 0.01287 0.02068 R21 R22 R23 R24 A1 1 -0.14634 -0.00163 -0.01891 -0.00506 -0.06498 A2 A3 A4 A5 A6 1 -0.06521 -0.02390 -0.01171 -0.01543 0.02537 A7 A8 A9 A10 A11 1 0.07762 0.05702 0.02681 -0.06613 -0.06857 A12 A13 A14 A15 A16 1 -0.02256 -0.01472 -0.01662 0.02764 0.08150 A17 A18 D1 D2 D3 1 0.05513 0.02595 -0.12388 -0.12351 0.16497 D4 D5 D6 D7 D8 1 0.16534 0.17396 -0.13052 0.16546 -0.13902 D9 D10 D11 D12 D13 1 -0.13116 -0.12513 0.16401 0.17004 0.18168 D14 D15 D16 1 -0.12495 0.16689 -0.13974 RFO step: Lambda0=3.407537890D-08 Lambda=-7.67865241D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00360094 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62525 0.00024 0.00000 0.00024 0.00024 2.62549 R2 2.03029 -0.00025 0.00000 -0.00049 -0.00049 2.02980 R3 2.03335 0.00004 0.00000 0.00006 0.00006 2.03342 R4 3.81646 -0.00008 0.00000 -0.00058 -0.00058 3.81588 R5 4.52028 -0.00004 0.00000 -0.00477 -0.00477 4.51552 R6 4.64278 -0.00013 0.00000 -0.00076 -0.00076 4.64202 R7 2.62538 0.00012 0.00000 0.00048 0.00048 2.62586 R8 2.03301 0.00002 0.00000 0.00005 0.00005 2.03306 R9 2.03308 0.00009 0.00000 0.00025 0.00025 2.03333 R10 2.03010 -0.00015 0.00000 -0.00036 -0.00036 2.02974 R11 3.81712 -0.00007 0.00000 -0.00117 -0.00117 3.81595 R12 4.64155 0.00000 0.00000 0.00088 0.00088 4.64243 R13 4.52113 -0.00011 0.00000 -0.00470 -0.00470 4.51643 R14 4.64225 0.00001 0.00000 -0.00131 -0.00131 4.64094 R15 4.51741 0.00023 0.00000 0.00492 0.00492 4.52234 R16 4.51649 0.00029 0.00000 0.00560 0.00560 4.52209 R17 4.64403 -0.00005 0.00000 -0.00224 -0.00224 4.64178 R18 2.62554 -0.00010 0.00000 -0.00047 -0.00047 2.62507 R19 2.03013 -0.00001 0.00000 0.00004 0.00004 2.03017 R20 2.03342 0.00005 0.00000 -0.00009 -0.00009 2.03333 R21 2.62555 -0.00019 0.00000 -0.00020 -0.00020 2.62534 R22 2.03302 0.00001 0.00000 0.00002 0.00002 2.03304 R23 2.03319 0.00004 0.00000 0.00000 0.00000 2.03319 R24 2.02993 0.00010 0.00000 0.00018 0.00018 2.03010 A1 2.07429 0.00012 0.00000 0.00078 0.00078 2.07507 A2 2.07707 -0.00004 0.00000 -0.00001 -0.00002 2.07706 A3 1.98579 0.00001 0.00000 0.00036 0.00036 1.98615 A4 2.10238 0.00028 0.00000 0.00126 0.00126 2.10363 A5 2.06343 -0.00018 0.00000 -0.00047 -0.00047 2.06296 A6 2.06248 -0.00005 0.00000 0.00025 0.00025 2.06272 A7 2.07732 -0.00006 0.00000 -0.00046 -0.00046 2.07685 A8 2.07414 0.00018 0.00000 0.00088 0.00088 2.07501 A9 1.98681 -0.00007 0.00000 -0.00033 -0.00032 1.98649 A10 2.07490 -0.00008 0.00000 -0.00060 -0.00060 2.07431 A11 2.07714 -0.00006 0.00000 -0.00014 -0.00014 2.07701 A12 1.98591 0.00008 0.00000 0.00032 0.00032 1.98623 A13 2.10285 0.00005 0.00000 -0.00045 -0.00045 2.10239 A14 2.06332 -0.00008 0.00000 -0.00044 -0.00044 2.06288 A15 2.06280 0.00002 0.00000 -0.00005 -0.00005 2.06275 A16 2.07751 -0.00007 0.00000 -0.00068 -0.00068 2.07683 A17 2.07436 0.00001 0.00000 -0.00021 -0.00021 2.07415 A18 1.98667 0.00001 0.00000 -0.00026 -0.00027 1.98640 D1 -0.62769 0.00022 0.00000 0.00406 0.00406 -0.62363 D2 2.87004 0.00007 0.00000 0.00078 0.00078 2.87082 D3 3.10242 0.00006 0.00000 0.00188 0.00188 3.10430 D4 0.31697 -0.00010 0.00000 -0.00140 -0.00140 0.31557 D5 -3.10086 -0.00009 0.00000 -0.00315 -0.00315 -3.10401 D6 0.62687 -0.00016 0.00000 -0.00321 -0.00321 0.62366 D7 -0.31522 0.00003 0.00000 -0.00002 -0.00002 -0.31524 D8 -2.87067 -0.00004 0.00000 -0.00008 -0.00008 -2.87075 D9 -0.62511 -0.00004 0.00000 -0.00305 -0.00305 -0.62816 D10 2.87043 -0.00002 0.00000 -0.00010 -0.00010 2.87033 D11 3.10349 0.00005 0.00000 -0.00239 -0.00239 3.10109 D12 0.31584 0.00007 0.00000 0.00056 0.00056 0.31640 D13 -3.10313 0.00001 0.00000 0.00219 0.00219 -3.10095 D14 0.62415 0.00009 0.00000 0.00440 0.00440 0.62855 D15 -0.31538 -0.00003 0.00000 -0.00085 -0.00085 -0.31623 D16 -2.87128 0.00005 0.00000 0.00137 0.00137 -2.86991 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.013878 0.001800 NO RMS Displacement 0.003602 0.001200 NO Predicted change in Energy=-3.821515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979312 -1.206374 -0.249114 2 6 0 -1.408163 0.000187 0.289950 3 6 0 -0.978700 1.206615 -0.249434 4 1 0 -1.298266 2.126093 0.209042 5 1 0 -0.835351 1.278430 -1.311491 6 1 0 -1.789911 0.000504 1.295795 7 1 0 -0.835949 -1.278523 -1.311179 8 1 0 -1.299416 -2.125767 0.209258 9 6 0 0.977785 -1.205778 0.248135 10 6 0 1.411886 -0.000139 -0.288205 11 6 0 0.978375 1.205920 0.248047 12 1 0 1.299344 2.125378 -0.209315 13 1 0 0.831234 1.277871 1.309773 14 1 0 1.798051 -0.000230 -1.292348 15 1 0 0.830201 -1.277580 1.309844 16 1 0 1.298301 -2.125626 -0.208933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389350 0.000000 3 C 2.412989 1.389547 0.000000 4 H 3.378902 2.130281 1.075994 0.000000 5 H 2.706218 2.127588 1.074090 1.801345 0.000000 6 H 2.121407 1.075851 2.121439 2.437392 3.056504 7 H 1.074123 2.127474 2.706214 3.757156 2.556953 8 H 1.076037 2.130263 3.379057 4.251861 3.757205 9 C 2.019278 2.673734 3.145639 4.035258 3.448359 10 C 2.678499 2.878705 2.678181 3.480379 2.780633 11 C 3.146247 2.674156 2.019314 2.455877 2.393118 12 H 4.036635 3.477973 2.456668 2.631083 2.547358 13 H 3.446691 2.772619 2.389992 2.542806 3.106208 14 H 3.202633 3.575398 3.202263 4.045071 2.927480 15 H 2.389510 2.771849 3.445968 4.162587 4.022268 16 H 2.456453 3.477487 4.036113 4.999398 4.166017 6 7 8 9 10 6 H 0.000000 7 H 3.056512 0.000000 8 H 2.437658 1.801209 0.000000 9 C 3.195755 2.392986 2.456326 0.000000 10 C 3.572192 2.780918 3.480937 1.389125 0.000000 11 C 3.195968 3.448973 4.036084 2.411698 1.389272 12 H 4.040290 4.166548 5.000099 3.377760 2.129955 13 H 2.915865 4.022939 4.163599 2.705007 2.126969 14 H 4.424020 2.927856 4.045618 2.121148 1.075837 15 H 2.915250 3.105772 2.542830 1.074320 2.126963 16 H 4.040011 2.547068 2.631163 1.075993 2.129996 11 12 13 14 15 11 C 0.000000 12 H 1.075920 0.000000 13 H 1.074285 1.801394 0.000000 14 H 2.121199 2.437187 3.056028 0.000000 15 H 2.705021 3.756070 2.555451 3.056102 0.000000 16 H 3.377926 4.251004 3.756116 2.437385 1.801384 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 -0.981239 -1.203327 -0.257200 2 6 0 -1.410711 0.004569 0.278368 3 6 0 -0.972986 1.209648 -0.257379 4 1 0 -1.293419 2.130119 0.198491 5 1 0 -0.820635 1.281040 -1.318210 6 1 0 -1.800759 0.006064 1.281023 7 1 0 -0.829330 -1.275898 -1.318048 8 1 0 -1.308032 -2.121716 0.198458 9 6 0 0.971672 -1.208943 0.256211 10 6 0 1.414006 -0.004668 -0.276453 11 6 0 0.979897 1.202741 0.256265 12 1 0 1.307545 2.121192 -0.198376 13 1 0 0.824213 1.275125 1.316741 14 1 0 1.808457 -0.005952 -1.277369 15 1 0 0.815089 -1.280309 1.316660 16 1 0 1.293042 -2.129788 -0.198242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909616 4.0360992 2.4724776 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 231.7861370601 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) = -231.619318494 A.U. after 13 cycles Convg = 0.9931D-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 -0.000014141 0.000248690 0.000173610 2 6 -0.000408801 0.000123712 -0.000404347 3 6 0.000034619 -0.000352310 0.000308531 4 1 -0.000000837 -0.000010292 0.000011698 5 1 0.000075545 -0.000043661 -0.000110888 6 1 0.000025372 -0.000011043 0.000001801 7 1 0.000080029 0.000064959 -0.000093371 8 1 0.000042254 0.000044373 0.000041505 9 6 0.000204851 -0.000382701 0.000325277 10 6 -0.000396741 0.000052290 -0.000433553 11 6 0.000148960 0.000200033 0.000243449 12 1 0.000026414 0.000077211 0.000000013 13 1 0.000055375 0.000061674 -0.000020185 14 1 0.000012859 -0.000006200 -0.000012080 15 1 0.000090651 -0.000045351 -0.000041938 16 1 0.000023588 -0.000021383 0.000010479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433553 RMS 0.000176518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000364030 RMS 0.000165367 Search for a saddle point. Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 Eigenvalues --- -0.05225 0.01060 0.02126 0.02216 0.02275 Eigenvalues --- 0.02350 0.02432 0.02698 0.02719 0.02878 Eigenvalues --- 0.03424 0.04176 0.05311 0.07478 0.08956 Eigenvalues --- 0.12283 0.14407 0.14565 0.14951 0.15559 Eigenvalues --- 0.15595 0.16036 0.16318 0.16465 0.16632 Eigenvalues --- 0.20552 0.22194 0.26691 0.33094 0.33768 Eigenvalues --- 0.34463 0.34975 0.36498 0.36499 0.37662 Eigenvalues --- 0.38436 0.39325 0.43553 0.43855 0.47296 Eigenvalues --- 0.49486 0.513351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.12880 0.01033 0.01712 -0.39059 -0.07581 R6 R7 R8 R9 R10 1 -0.22260 -0.14411 -0.00149 -0.01555 -0.00617 R11 R12 R13 R14 R15 1 0.40057 0.19604 0.09277 0.19911 0.09388 R16 R17 R18 R19 R20 1 -0.07790 -0.22226 0.12783 0.01229 0.02070 R21 R22 R23 R24 A1 1 -0.14760 -0.00164 -0.01900 -0.00474 -0.06454 A2 A3 A4 A5 A6 1 -0.06599 -0.02254 -0.01000 -0.01812 0.02505 A7 A8 A9 A10 A11 1 0.07642 0.05957 0.02586 -0.06649 -0.06974 A12 A13 A14 A15 A16 1 -0.02066 -0.01377 -0.01779 0.02813 0.08074 A17 A18 D1 D2 D3 1 0.05696 0.02570 -0.12788 -0.12322 0.15999 D4 D5 D6 D7 D8 1 0.16464 0.17752 -0.12755 0.16435 -0.14073 D9 D10 D11 D12 D13 1 -0.12931 -0.12434 0.16402 0.16899 0.17869 D14 D15 D16 1 -0.12790 0.16455 -0.14205 RFO step: Lambda0=9.068174302D-10 Lambda=-7.92046578D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219143 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62549 -0.00023 0.00000 -0.00025 -0.00025 2.62524 R2 2.02980 0.00025 0.00000 0.00023 0.00023 2.03003 R3 2.03342 0.00002 0.00000 -0.00002 -0.00002 2.03340 R4 3.81588 0.00005 0.00000 0.00205 0.00205 3.81793 R5 4.51552 0.00034 0.00000 0.00498 0.00498 4.52049 R6 4.64202 0.00011 0.00000 0.00138 0.00138 4.64340 R7 2.62586 -0.00036 0.00000 -0.00048 -0.00048 2.62539 R8 2.03306 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R9 2.03333 0.00000 0.00000 -0.00004 -0.00004 2.03330 R10 2.02974 0.00027 0.00000 0.00026 0.00026 2.02999 R11 3.81595 0.00002 0.00000 0.00205 0.00205 3.81800 R12 4.64243 0.00003 0.00000 0.00117 0.00117 4.64359 R13 4.51643 0.00030 0.00000 0.00412 0.00412 4.52055 R14 4.64094 0.00000 0.00000 0.00241 0.00241 4.64334 R15 4.52234 -0.00028 0.00000 -0.00167 -0.00167 4.52067 R16 4.52209 -0.00027 0.00000 -0.00140 -0.00140 4.52069 R17 4.64178 -0.00009 0.00000 0.00161 0.00161 4.64339 R18 2.62507 0.00034 0.00000 0.00023 0.00023 2.62529 R19 2.03017 -0.00023 0.00000 -0.00017 -0.00017 2.03000 R20 2.03333 -0.00005 0.00000 0.00002 0.00002 2.03335 R21 2.62534 0.00029 0.00000 0.00011 0.00011 2.62545 R22 2.03304 0.00002 0.00000 0.00001 0.00001 2.03305 R23 2.03319 0.00006 0.00000 0.00013 0.00013 2.03332 R24 2.03010 -0.00018 0.00000 -0.00012 -0.00012 2.02999 A1 2.07507 -0.00016 0.00000 -0.00034 -0.00034 2.07473 A2 2.07706 -0.00004 0.00000 0.00005 0.00005 2.07711 A3 1.98615 0.00009 0.00000 0.00024 0.00024 1.98639 A4 2.10363 -0.00026 0.00000 -0.00054 -0.00054 2.10309 A5 2.06296 0.00009 0.00000 -0.00004 -0.00004 2.06291 A6 2.06272 0.00011 0.00000 0.00009 0.00009 2.06282 A7 2.07685 0.00001 0.00000 0.00015 0.00015 2.07701 A8 2.07501 -0.00016 0.00000 -0.00029 -0.00029 2.07473 A9 1.98649 0.00005 0.00000 0.00008 0.00008 1.98657 A10 2.07431 0.00017 0.00000 0.00044 0.00044 2.07475 A11 2.07701 0.00003 0.00000 0.00013 0.00013 2.07713 A12 1.98623 -0.00006 0.00000 0.00015 0.00015 1.98638 A13 2.10239 0.00024 0.00000 0.00077 0.00077 2.10317 A14 2.06288 -0.00009 0.00000 -0.00003 -0.00003 2.06285 A15 2.06275 -0.00009 0.00000 0.00007 0.00007 2.06282 A16 2.07683 0.00001 0.00000 0.00021 0.00021 2.07703 A17 2.07415 0.00018 0.00000 0.00059 0.00059 2.07474 A18 1.98640 -0.00007 0.00000 0.00011 0.00011 1.98651 D1 -0.62363 -0.00022 0.00000 -0.00146 -0.00146 -0.62509 D2 2.87082 -0.00006 0.00000 0.00008 0.00008 2.87091 D3 3.10430 -0.00005 0.00000 -0.00144 -0.00144 3.10286 D4 0.31557 0.00011 0.00000 0.00010 0.00010 0.31567 D5 -3.10401 0.00007 0.00000 0.00116 0.00116 -3.10286 D6 0.62366 0.00023 0.00000 0.00123 0.00123 0.62489 D7 -0.31524 -0.00009 0.00000 -0.00041 -0.00041 -0.31565 D8 -2.87075 0.00007 0.00000 -0.00034 -0.00034 -2.87109 D9 -0.62816 0.00025 0.00000 0.00308 0.00308 -0.62508 D10 2.87033 0.00010 0.00000 0.00052 0.00052 2.87086 D11 3.10109 0.00001 0.00000 0.00171 0.00171 3.10281 D12 0.31640 -0.00014 0.00000 -0.00085 -0.00085 0.31556 D13 -3.10095 -0.00006 0.00000 -0.00194 -0.00194 -3.10289 D14 0.62855 -0.00024 0.00000 -0.00364 -0.00364 0.62491 D15 -0.31623 0.00009 0.00000 0.00059 0.00059 -0.31563 D16 -2.86991 -0.00009 0.00000 -0.00110 -0.00110 -2.87102 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.007668 0.001800 NO RMS Displacement 0.002192 0.001200 NO Predicted change in Energy=-3.959784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979297 -1.205910 -0.248698 2 6 0 -1.410130 0.000350 0.289121 3 6 0 -0.978819 1.206372 -0.249047 4 1 0 -1.298808 2.126051 0.208686 5 1 0 -0.833138 1.277960 -1.310939 6 1 0 -1.793827 0.000609 1.294220 7 1 0 -0.833820 -1.277891 -1.310613 8 1 0 -1.299594 -2.125447 0.209226 9 6 0 0.978836 -1.206264 0.248870 10 6 0 1.410163 -0.000218 -0.289100 11 6 0 0.979286 1.206120 0.248791 12 1 0 1.299705 2.125598 -0.209073 13 1 0 0.833555 1.278005 1.310653 14 1 0 1.793993 -0.000324 -1.294146 15 1 0 0.833223 -1.278050 1.310761 16 1 0 1.298779 -2.125979 -0.208886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389219 0.000000 3 C 2.412282 1.389295 0.000000 4 H 3.378350 2.130133 1.075975 0.000000 5 H 2.705426 2.127298 1.074226 1.801489 0.000000 6 H 2.121259 1.075847 2.121267 2.437403 3.056370 7 H 1.074247 2.127248 2.705459 3.756501 2.555851 8 H 1.076027 2.130168 3.378451 4.251498 3.756549 9 C 2.020362 2.676696 3.146609 4.036533 3.447844 10 C 2.676722 2.878957 2.676695 3.479559 2.776741 11 C 3.146653 2.676717 2.020400 2.457151 2.392237 12 H 4.036628 3.479667 2.457284 2.631880 2.545902 13 H 3.447875 2.776698 2.392173 2.545679 3.106542 14 H 3.199615 3.573953 3.199505 4.042943 2.921662 15 H 2.392143 2.776813 3.448021 4.165096 4.022842 16 H 2.457182 3.479580 4.036536 5.000158 4.164900 6 7 8 9 10 6 H 0.000000 7 H 3.056358 0.000000 8 H 2.437538 1.801446 0.000000 9 C 3.199525 2.392246 2.457176 0.000000 10 C 3.573857 2.776939 3.479613 1.389245 0.000000 11 C 3.199427 3.448101 4.036607 2.412384 1.389329 12 H 4.042945 4.165220 5.000271 3.378457 2.130188 13 H 2.921497 4.022906 4.164967 2.705565 2.127332 14 H 4.424035 2.921959 4.043087 2.121243 1.075845 15 H 2.921752 3.106546 2.545657 1.074229 2.127268 16 H 4.043008 2.545787 2.631798 1.076002 2.130188 11 12 13 14 15 11 C 0.000000 12 H 1.075987 0.000000 13 H 1.074223 1.801464 0.000000 14 H 2.121299 2.437468 3.056394 0.000000 15 H 2.705589 3.756636 2.556055 3.056338 0.000000 16 H 3.378524 4.251577 3.756666 2.437506 1.801403 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 -0.977351 1.205883 0.256709 2 6 0 -1.412432 -0.000367 -0.277703 3 6 0 -0.976683 -1.206399 0.256854 4 1 0 -1.300297 -2.126065 -0.198348 5 1 0 -0.822403 -1.278063 1.317526 6 1 0 -1.804255 -0.000573 -1.279662 7 1 0 -0.823285 1.277789 1.317417 8 1 0 -1.301417 2.125433 -0.198531 9 6 0 0.976689 1.206431 -0.256699 10 6 0 1.412451 0.000375 0.277661 11 6 0 0.977326 -1.205953 -0.256823 12 1 0 1.301514 -2.125443 0.198355 13 1 0 0.823007 -1.277762 -1.317476 14 1 0 1.804407 0.000429 1.279566 15 1 0 0.822476 1.278293 -1.317370 16 1 0 1.300256 2.126134 0.198527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907369 4.0338948 2.4717393 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 231.7618334753 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) = -231.619322458 A.U. after 13 cycles Convg = 0.6964D-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 -0.000019540 -0.000066673 -0.000020876 2 6 -0.000011475 0.000049660 -0.000004895 3 6 0.000002053 -0.000020889 0.000021032 4 1 0.000002845 0.000016129 0.000001207 5 1 -0.000003846 0.000004588 -0.000009257 6 1 0.000000350 -0.000003833 0.000000922 7 1 0.000007539 0.000005219 0.000003678 8 1 0.000014437 0.000022233 0.000000763 9 6 0.000009697 -0.000023606 0.000016788 10 6 0.000009531 0.000048312 0.000015965 11 6 0.000004737 -0.000054928 -0.000026851 12 1 -0.000009732 0.000005167 -0.000006290 13 1 0.000005432 0.000000143 0.000012710 14 1 -0.000002280 0.000001530 -0.000003933 15 1 -0.000004085 0.000006471 0.000010625 16 1 -0.000005663 0.000010477 -0.000011589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066673 RMS 0.000019457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046542 RMS 0.000011291 Search for a saddle point. Step number 14 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Eigenvalues --- -0.05170 0.01035 0.02125 0.02233 0.02276 Eigenvalues --- 0.02431 0.02446 0.02713 0.02794 0.02871 Eigenvalues --- 0.03458 0.04088 0.05217 0.07417 0.08969 Eigenvalues --- 0.12193 0.14091 0.14411 0.14951 0.15561 Eigenvalues --- 0.15600 0.16050 0.16320 0.16461 0.16649 Eigenvalues --- 0.20606 0.22244 0.26723 0.33097 0.33769 Eigenvalues --- 0.34471 0.34973 0.36498 0.36499 0.37656 Eigenvalues --- 0.38396 0.39408 0.42805 0.43613 0.47242 Eigenvalues --- 0.49261 0.514221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.12877 0.00939 0.01734 -0.39069 -0.07370 R6 R7 R8 R9 R10 1 -0.22381 -0.14451 -0.00145 -0.01520 -0.00633 R11 R12 R13 R14 R15 1 0.40056 0.19878 0.09594 0.20148 0.09650 R16 R17 R18 R19 R20 1 -0.07630 -0.22660 0.12804 0.01113 0.02038 R21 R22 R23 R24 A1 1 -0.14691 -0.00164 -0.01861 -0.00514 -0.06434 A2 A3 A4 A5 A6 1 -0.06669 -0.02121 -0.00932 -0.01950 0.02552 A7 A8 A9 A10 A11 1 0.07458 0.06087 0.02509 -0.06646 -0.06975 A12 A13 A14 A15 A16 1 -0.01976 -0.01184 -0.01910 0.02790 0.07871 A17 A18 D1 D2 D3 1 0.05872 0.02479 -0.12826 -0.12302 0.15755 D4 D5 D6 D7 D8 1 0.16278 0.17605 -0.12630 0.16188 -0.14047 D9 D10 D11 D12 D13 1 -0.12838 -0.12445 0.16384 0.16777 0.17646 D14 D15 D16 1 -0.12884 0.16321 -0.14209 RFO step: Lambda0=4.082195484D-10 Lambda=-4.00801363D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014995 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.00004 0.00000 0.00007 0.00007 2.62532 R2 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R3 2.03340 -0.00002 0.00000 -0.00007 -0.00007 2.03333 R4 3.81793 0.00001 0.00000 0.00030 0.00030 3.81823 R5 4.52049 0.00001 0.00000 0.00036 0.00036 4.52086 R6 4.64340 0.00000 0.00000 0.00005 0.00005 4.64346 R7 2.62539 -0.00001 0.00000 -0.00002 -0.00002 2.62537 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.03330 0.00001 0.00000 0.00004 0.00004 2.03334 R10 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R11 3.81800 0.00000 0.00000 0.00021 0.00021 3.81821 R12 4.64359 -0.00001 0.00000 -0.00022 -0.00022 4.64337 R13 4.52055 0.00000 0.00000 0.00029 0.00029 4.52084 R14 4.64334 0.00001 0.00000 0.00013 0.00013 4.64347 R15 4.52067 0.00000 0.00000 0.00006 0.00006 4.52074 R16 4.52069 0.00000 0.00000 0.00005 0.00005 4.52074 R17 4.64339 0.00000 0.00000 0.00014 0.00014 4.64353 R18 2.62529 0.00001 0.00000 0.00000 0.00000 2.62529 R19 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R20 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R21 2.62545 -0.00005 0.00000 -0.00012 -0.00012 2.62533 R22 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R23 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R24 2.02999 0.00001 0.00000 0.00004 0.00004 2.03003 A1 2.07473 0.00000 0.00000 0.00003 0.00003 2.07476 A2 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A3 1.98639 0.00001 0.00000 0.00010 0.00010 1.98649 A4 2.10309 0.00001 0.00000 0.00008 0.00008 2.10317 A5 2.06291 -0.00001 0.00000 -0.00008 -0.00008 2.06284 A6 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A7 2.07701 0.00001 0.00000 0.00009 0.00009 2.07710 A8 2.07473 0.00000 0.00000 0.00001 0.00001 2.07474 A9 1.98657 -0.00001 0.00000 -0.00003 -0.00003 1.98654 A10 2.07475 0.00000 0.00000 0.00001 0.00001 2.07476 A11 2.07713 -0.00001 0.00000 -0.00007 -0.00007 2.07707 A12 1.98638 0.00001 0.00000 0.00013 0.00013 1.98651 A13 2.10317 -0.00001 0.00000 -0.00005 -0.00005 2.10311 A14 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 A15 2.06282 0.00000 0.00000 0.00001 0.00001 2.06284 A16 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A17 2.07474 0.00000 0.00000 -0.00001 -0.00001 2.07473 A18 1.98651 0.00000 0.00000 0.00003 0.00003 1.98655 D1 -0.62509 0.00000 0.00000 0.00017 0.00017 -0.62492 D2 2.87091 0.00001 0.00000 0.00016 0.00016 2.87107 D3 3.10286 -0.00001 0.00000 -0.00011 -0.00011 3.10275 D4 0.31567 -0.00001 0.00000 -0.00012 -0.00012 0.31555 D5 -3.10286 0.00001 0.00000 0.00017 0.00017 -3.10269 D6 0.62489 0.00001 0.00000 0.00005 0.00005 0.62494 D7 -0.31565 0.00000 0.00000 0.00016 0.00016 -0.31549 D8 -2.87109 0.00000 0.00000 0.00005 0.00005 -2.87104 D9 -0.62508 0.00000 0.00000 0.00011 0.00011 -0.62497 D10 2.87086 0.00001 0.00000 0.00021 0.00021 2.87107 D11 3.10281 -0.00001 0.00000 -0.00007 -0.00007 3.10273 D12 0.31556 0.00000 0.00000 0.00003 0.00003 0.31559 D13 -3.10289 0.00000 0.00000 0.00021 0.00021 -3.10268 D14 0.62491 0.00001 0.00000 0.00007 0.00007 0.62499 D15 -0.31563 0.00000 0.00000 0.00011 0.00011 -0.31553 D16 -2.87102 0.00000 0.00000 -0.00003 -0.00003 -2.87105 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-1.983624D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,8) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3921 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4572 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4573 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3922 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4572 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R16 R(7,9) 2.3922 -DE/DX = 0.0 ! ! R17 R(8,9) 2.4572 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R19 R(9,15) 1.0742 -DE/DX = 0.0 ! ! R20 R(9,16) 1.076 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R22 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R23 R(11,12) 1.076 -DE/DX = 0.0 ! ! R24 R(11,13) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8732 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0094 -DE/DX = 0.0 ! ! A3 A(7,1,8) 113.8118 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4982 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1962 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.1907 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0037 -DE/DX = 0.0 ! ! A8 A(2,3,5) 118.8731 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.822 -DE/DX = 0.0 ! ! A10 A(10,9,15) 118.8744 -DE/DX = 0.0 ! ! A11 A(10,9,16) 119.011 -DE/DX = 0.0 ! ! A12 A(15,9,16) 113.8111 -DE/DX = 0.0 ! ! A13 A(9,10,11) 120.5025 -DE/DX = 0.0 ! ! A14 A(9,10,14) 118.1928 -DE/DX = 0.0 ! ! A15 A(11,10,14) 118.191 -DE/DX = 0.0 ! ! A16 A(10,11,12) 119.0052 -DE/DX = 0.0 ! ! A17 A(10,11,13) 118.8738 -DE/DX = 0.0 ! ! A18 A(12,11,13) 113.8188 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -35.8151 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 164.4909 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 177.7807 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 18.0867 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -177.7806 -DE/DX = 0.0 ! ! D6 D(1,2,3,5) 35.8036 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -18.0855 -DE/DX = 0.0 ! ! D8 D(6,2,3,5) -164.5012 -DE/DX = 0.0 ! ! D9 D(15,9,10,11) -35.8144 -DE/DX = 0.0 ! ! D10 D(15,9,10,14) 164.4879 -DE/DX = 0.0 ! ! D11 D(16,9,10,11) 177.7777 -DE/DX = 0.0 ! ! D12 D(16,9,10,14) 18.0801 -DE/DX = 0.0 ! ! D13 D(9,10,11,12) -177.7825 -DE/DX = 0.0 ! ! D14 D(9,10,11,13) 35.8048 -DE/DX = 0.0 ! ! D15 D(14,10,11,12) -18.0845 -DE/DX = 0.0 ! ! D16 D(14,10,11,13) -164.4972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979297 -1.205910 -0.248698 2 6 0 -1.410130 0.000350 0.289121 3 6 0 -0.978819 1.206372 -0.249047 4 1 0 -1.298808 2.126051 0.208686 5 1 0 -0.833138 1.277960 -1.310939 6 1 0 -1.793827 0.000609 1.294220 7 1 0 -0.833820 -1.277891 -1.310613 8 1 0 -1.299594 -2.125447 0.209226 9 6 0 0.978836 -1.206264 0.248870 10 6 0 1.410163 -0.000218 -0.289100 11 6 0 0.979286 1.206120 0.248791 12 1 0 1.299705 2.125598 -0.209073 13 1 0 0.833555 1.278005 1.310653 14 1 0 1.793993 -0.000324 -1.294146 15 1 0 0.833223 -1.278050 1.310761 16 1 0 1.298779 -2.125979 -0.208886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389219 0.000000 3 C 2.412282 1.389295 0.000000 4 H 3.378350 2.130133 1.075975 0.000000 5 H 2.705426 2.127298 1.074226 1.801489 0.000000 6 H 2.121259 1.075847 2.121267 2.437403 3.056370 7 H 1.074247 2.127248 2.705459 3.756501 2.555851 8 H 1.076027 2.130168 3.378451 4.251498 3.756549 9 C 2.020362 2.676696 3.146609 4.036533 3.447844 10 C 2.676722 2.878957 2.676695 3.479559 2.776741 11 C 3.146653 2.676717 2.020400 2.457151 2.392237 12 H 4.036628 3.479667 2.457284 2.631880 2.545902 13 H 3.447875 2.776698 2.392173 2.545679 3.106542 14 H 3.199615 3.573953 3.199505 4.042943 2.921662 15 H 2.392143 2.776813 3.448021 4.165096 4.022842 16 H 2.457182 3.479580 4.036536 5.000158 4.164900 6 7 8 9 10 6 H 0.000000 7 H 3.056358 0.000000 8 H 2.437538 1.801446 0.000000 9 C 3.199525 2.392246 2.457176 0.000000 10 C 3.573857 2.776939 3.479613 1.389245 0.000000 11 C 3.199427 3.448101 4.036607 2.412384 1.389329 12 H 4.042945 4.165220 5.000271 3.378457 2.130188 13 H 2.921497 4.022906 4.164967 2.705565 2.127332 14 H 4.424035 2.921959 4.043087 2.121243 1.075845 15 H 2.921752 3.106546 2.545657 1.074229 2.127268 16 H 4.043008 2.545787 2.631798 1.076002 2.130188 11 12 13 14 15 11 C 0.000000 12 H 1.075987 0.000000 13 H 1.074223 1.801464 0.000000 14 H 2.121299 2.437468 3.056394 0.000000 15 H 2.705589 3.756636 2.556055 3.056338 0.000000 16 H 3.378524 4.251577 3.756666 2.437506 1.801403 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 -0.977351 1.205883 0.256709 2 6 0 -1.412432 -0.000367 -0.277703 3 6 0 -0.976683 -1.206399 0.256854 4 1 0 -1.300297 -2.126065 -0.198348 5 1 0 -0.822403 -1.278063 1.317526 6 1 0 -1.804255 -0.000573 -1.279662 7 1 0 -0.823285 1.277789 1.317417 8 1 0 -1.301417 2.125433 -0.198531 9 6 0 0.976689 1.206431 -0.256699 10 6 0 1.412451 0.000375 0.277661 11 6 0 0.977326 -1.205953 -0.256823 12 1 0 1.301514 -2.125443 0.198355 13 1 0 0.823007 -1.277762 -1.317476 14 1 0 1.804407 0.000429 1.279566 15 1 0 0.822476 1.278293 -1.317370 16 1 0 1.300256 2.126134 0.198527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907369 4.0338948 2.4717393 ********************************************************************** 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 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28003 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41866 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88001 0.88843 0.89368 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98265 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12133 1.14697 1.20025 Alpha virt. eigenvalues -- 1.26122 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45973 1.48858 1.61264 1.62736 1.67683 Alpha virt. eigenvalues -- 1.77720 1.95846 2.00062 2.28235 2.30816 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373179 0.438449 -0.112875 0.003386 0.000555 -0.042371 2 C 0.438449 5.303812 0.438445 -0.044486 -0.049729 0.407692 3 C -0.112875 0.438445 5.373151 0.387645 0.397085 -0.042375 4 H 0.003386 -0.044486 0.387645 0.471750 -0.024072 -0.002378 5 H 0.000555 -0.049729 0.397085 -0.024072 0.474382 0.002274 6 H -0.042371 0.407692 -0.042375 -0.002378 0.002274 0.468717 7 H 0.397090 -0.049735 0.000552 -0.000042 0.001855 0.002274 8 H 0.387643 -0.044479 0.003386 -0.000062 -0.000042 -0.002379 9 C 0.093287 -0.055829 -0.018444 0.000187 0.000461 0.000217 10 C -0.055818 -0.052670 -0.055818 0.001083 -0.006390 0.000010 11 C -0.018442 -0.055819 0.093338 -0.010549 -0.021006 0.000216 12 H 0.000187 0.001083 -0.010542 -0.000292 -0.000562 -0.000016 13 H 0.000461 -0.006391 -0.021011 -0.000563 0.000959 0.000398 14 H 0.000217 0.000010 0.000216 -0.000016 0.000398 0.000004 15 H -0.021011 -0.006391 0.000461 -0.000011 -0.000005 0.000398 16 H -0.010543 0.001084 0.000187 0.000000 -0.000011 -0.000016 7 8 9 10 11 12 1 C 0.397090 0.387643 0.093287 -0.055818 -0.018442 0.000187 2 C -0.049735 -0.044479 -0.055829 -0.052670 -0.055819 0.001083 3 C 0.000552 0.003386 -0.018444 -0.055818 0.093338 -0.010542 4 H -0.000042 -0.000062 0.000187 0.001083 -0.010549 -0.000292 5 H 0.001855 -0.000042 0.000461 -0.006390 -0.021006 -0.000562 6 H 0.002274 -0.002379 0.000217 0.000010 0.000216 -0.000016 7 H 0.474404 -0.024083 -0.021005 -0.006389 0.000460 -0.000011 8 H -0.024083 0.471772 -0.010547 0.001083 0.000187 0.000000 9 C -0.021005 -0.010547 5.373170 0.438457 -0.112842 0.003385 10 C -0.006389 0.001083 0.438457 5.303768 0.438449 -0.044480 11 C 0.000460 0.000187 -0.112842 0.438449 5.373129 0.387641 12 H -0.000011 0.000000 0.003385 -0.044480 0.387641 0.471752 13 H -0.000005 -0.000011 0.000556 -0.049726 0.397081 -0.024077 14 H 0.000397 -0.000016 -0.042377 0.407688 -0.042372 -0.002377 15 H 0.000959 -0.000563 0.397089 -0.049731 0.000553 -0.000042 16 H -0.000563 -0.000292 0.387643 -0.044475 0.003385 -0.000062 13 14 15 16 1 C 0.000461 0.000217 -0.021011 -0.010543 2 C -0.006391 0.000010 -0.006391 0.001084 3 C -0.021011 0.000216 0.000461 0.000187 4 H -0.000563 -0.000016 -0.000011 0.000000 5 H 0.000959 0.000398 -0.000005 -0.000011 6 H 0.000398 0.000004 0.000398 -0.000016 7 H -0.000005 0.000397 0.000959 -0.000563 8 H -0.000011 -0.000016 -0.000563 -0.000292 9 C 0.000556 -0.042377 0.397089 0.387643 10 C -0.049726 0.407688 -0.049731 -0.044475 11 C 0.397081 -0.042372 0.000553 0.003385 12 H -0.024077 -0.002377 -0.000042 -0.000062 13 H 0.474391 0.002274 0.001855 -0.000042 14 H 0.002274 0.468721 0.002274 -0.002379 15 H 0.001855 0.002274 0.474405 -0.024086 16 H -0.000042 -0.002379 -0.024086 0.471761 Mulliken atomic charges: 1 1 C -0.433395 2 C -0.225046 3 C -0.433400 4 H 0.218419 5 H 0.223847 6 H 0.207335 7 H 0.223841 8 H 0.218403 9 C -0.433409 10 C -0.225042 11 C -0.433410 12 H 0.218414 13 H 0.223849 14 H 0.207337 15 H 0.223846 16 H 0.218410 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008850 2 C -0.017711 3 C 0.008865 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008848 10 C -0.017704 11 C 0.008853 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8742 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= -44.3738 YY= -35.6421 ZZ= -36.8768 XY= -0.0025 XZ= 2.0255 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3222 ZZ= 2.0874 XY= -0.0025 XZ= 2.0255 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 0.0008 ZZZ= 0.0000 XYY= 0.0005 XXY= -0.0010 XXZ= 0.0010 XZZ= -0.0007 YZZ= 0.0000 YYZ= -0.0005 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6209 YYYY= -308.2153 ZZZZ= -86.4975 XXXY= -0.0170 XXXZ= 13.2379 YYYX= -0.0059 YYYZ= 0.0036 ZZZX= 2.6548 ZZZY= 0.0011 XXYY= -111.4731 XXZZ= -73.4605 YYZZ= -68.8262 XXYZ= 0.0017 YYXZ= 4.0241 ZZXY= -0.0004 N-N= 2.317618334753D+02 E-N=-1.001864592087D+03 KE= 2.312268298482D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt=(ts,modre dundant,noeigen) freq rhf/3-21g geom=connectivity||Title Card Required ||0,1|C,-0.9792970204,-1.2059099397,-0.2486981491|C,-1.4101304538,0.00 03502872,0.2891206855|C,-0.9788186604,1.2063718054,-0.2490467674|H,-1. 298807792,2.1260508538,0.2086857342|H,-0.8331380934,1.2779602511,-1.31 09385837|H,-1.7938269664,0.0006085984,1.2942196313|H,-0.8338195607,-1. 2778910794,-1.31061266|H,-1.2995936869,-2.1254470709,0.2092262566|C,0. 9788363849,-1.2062640121,0.2488703725|C,1.4101626335,-0.0002184439,-0. 2891003788|C,0.9792855141,1.2061197426,0.2487907529|H,1.2997053475,2.1 255976672,-0.2090725467|H,0.83355474,1.2780052254,1.3106526455|H,1.793 992888,-0.0003243762,-1.2941459759|H,0.8332231097,-1.2780500708,1.3107 609142|H,1.2987789362,-2.1259791281,-0.2088860812||Version=IA32W-G03Re vE.01|State=1-A|HF=-231.6193225|RMSD=6.964e-009|RMSF=1.946e-005|Therma l=0.|Dipole=0.0000059,0.0000287,-0.0000093|PG=C01 [X(C6H10)]||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:19:18 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Optimisation of Chair and boat structures\Allyl fragment\Redundant_co_ordinate\Redundant_COords_TS_OPTIMISATION_HF_3_21_G.chk Charge = 0 Multiplicity = 1 C,0,-0.9792970204,-1.2059099397,-0.2486981491 C,0,-1.4101304538,0.0003502872,0.2891206855 C,0,-0.9788186604,1.2063718054,-0.2490467674 H,0,-1.298807792,2.1260508538,0.2086857342 H,0,-0.8331380934,1.2779602511,-1.3109385837 H,0,-1.7938269664,0.0006085984,1.2942196313 H,0,-0.8338195607,-1.2778910794,-1.31061266 H,0,-1.2995936869,-2.1254470709,0.2092262566 C,0,0.9788363849,-1.2062640121,0.2488703725 C,0,1.4101626335,-0.0002184439,-0.2891003788 C,0,0.9792855141,1.2061197426,0.2487907529 H,0,1.2997053475,2.1255976672,-0.2090725467 H,0,0.83355474,1.2780052254,1.3106526455 H,0,1.793992888,-0.0003243762,-1.2941459759 H,0,0.8332231097,-1.2780500708,1.3107609142 H,0,1.2987789362,-2.1259791281,-0.2088860812 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3921 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4572 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0758 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.0204 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.4573 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.3922 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.4572 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.3922 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.3922 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.4572 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R19 R(9,15) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(9,16) 1.076 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.0758 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R24 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.8732 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0094 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 113.8118 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4982 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.1962 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 118.1907 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.0037 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 118.8731 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.822 calculate D2E/DX2 analytically ! ! A10 A(10,9,15) 118.8744 calculate D2E/DX2 analytically ! ! A11 A(10,9,16) 119.011 calculate D2E/DX2 analytically ! ! A12 A(15,9,16) 113.8111 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 120.5025 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 118.1928 calculate D2E/DX2 analytically ! ! A15 A(11,10,14) 118.191 calculate D2E/DX2 analytically ! ! A16 A(10,11,12) 119.0052 calculate D2E/DX2 analytically ! ! A17 A(10,11,13) 118.8738 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 113.8188 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -35.8151 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 164.4909 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 177.7807 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 18.0867 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -177.7806 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,5) 35.8036 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -18.0855 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,5) -164.5012 calculate D2E/DX2 analytically ! ! D9 D(15,9,10,11) -35.8144 calculate D2E/DX2 analytically ! ! D10 D(15,9,10,14) 164.4879 calculate D2E/DX2 analytically ! ! D11 D(16,9,10,11) 177.7777 calculate D2E/DX2 analytically ! ! D12 D(16,9,10,14) 18.0801 calculate D2E/DX2 analytically ! ! D13 D(9,10,11,12) -177.7825 calculate D2E/DX2 analytically ! ! D14 D(9,10,11,13) 35.8048 calculate D2E/DX2 analytically ! ! D15 D(14,10,11,12) -18.0845 calculate D2E/DX2 analytically ! ! D16 D(14,10,11,13) -164.4972 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -0.979297 -1.205910 -0.248698 2 6 0 -1.410130 0.000350 0.289121 3 6 0 -0.978819 1.206372 -0.249047 4 1 0 -1.298808 2.126051 0.208686 5 1 0 -0.833138 1.277960 -1.310939 6 1 0 -1.793827 0.000609 1.294220 7 1 0 -0.833820 -1.277891 -1.310613 8 1 0 -1.299594 -2.125447 0.209226 9 6 0 0.978836 -1.206264 0.248870 10 6 0 1.410163 -0.000218 -0.289100 11 6 0 0.979286 1.206120 0.248791 12 1 0 1.299705 2.125598 -0.209073 13 1 0 0.833555 1.278005 1.310653 14 1 0 1.793993 -0.000324 -1.294146 15 1 0 0.833223 -1.278050 1.310761 16 1 0 1.298779 -2.125979 -0.208886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389219 0.000000 3 C 2.412282 1.389295 0.000000 4 H 3.378350 2.130133 1.075975 0.000000 5 H 2.705426 2.127298 1.074226 1.801489 0.000000 6 H 2.121259 1.075847 2.121267 2.437403 3.056370 7 H 1.074247 2.127248 2.705459 3.756501 2.555851 8 H 1.076027 2.130168 3.378451 4.251498 3.756549 9 C 2.020362 2.676696 3.146609 4.036533 3.447844 10 C 2.676722 2.878957 2.676695 3.479559 2.776741 11 C 3.146653 2.676717 2.020400 2.457151 2.392237 12 H 4.036628 3.479667 2.457284 2.631880 2.545902 13 H 3.447875 2.776698 2.392173 2.545679 3.106542 14 H 3.199615 3.573953 3.199505 4.042943 2.921662 15 H 2.392143 2.776813 3.448021 4.165096 4.022842 16 H 2.457182 3.479580 4.036536 5.000158 4.164900 6 7 8 9 10 6 H 0.000000 7 H 3.056358 0.000000 8 H 2.437538 1.801446 0.000000 9 C 3.199525 2.392246 2.457176 0.000000 10 C 3.573857 2.776939 3.479613 1.389245 0.000000 11 C 3.199427 3.448101 4.036607 2.412384 1.389329 12 H 4.042945 4.165220 5.000271 3.378457 2.130188 13 H 2.921497 4.022906 4.164967 2.705565 2.127332 14 H 4.424035 2.921959 4.043087 2.121243 1.075845 15 H 2.921752 3.106546 2.545657 1.074229 2.127268 16 H 4.043008 2.545787 2.631798 1.076002 2.130188 11 12 13 14 15 11 C 0.000000 12 H 1.075987 0.000000 13 H 1.074223 1.801464 0.000000 14 H 2.121299 2.437468 3.056394 0.000000 15 H 2.705589 3.756636 2.556055 3.056338 0.000000 16 H 3.378524 4.251577 3.756666 2.437506 1.801403 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 -0.977351 1.205883 0.256709 2 6 0 -1.412432 -0.000367 -0.277703 3 6 0 -0.976683 -1.206399 0.256854 4 1 0 -1.300297 -2.126065 -0.198348 5 1 0 -0.822403 -1.278063 1.317526 6 1 0 -1.804255 -0.000573 -1.279662 7 1 0 -0.823285 1.277789 1.317417 8 1 0 -1.301417 2.125433 -0.198531 9 6 0 0.976689 1.206431 -0.256699 10 6 0 1.412451 0.000375 0.277661 11 6 0 0.977326 -1.205953 -0.256823 12 1 0 1.301514 -2.125443 0.198355 13 1 0 0.823007 -1.277762 -1.317476 14 1 0 1.804407 0.000429 1.279566 15 1 0 0.822476 1.278293 -1.317370 16 1 0 1.300256 2.126134 0.198527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907369 4.0338948 2.4717393 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 231.7618334753 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 checkpoint file: \\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Op timisation of Chair and boat structures\Allyl fragment\Redundant_co_ordinate\Red undant_COords_TS_OPTIMISATION_HF_3_21_G.chk 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) = -231.619322458 A.U. after 1 cycles Convg = 0.1203D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.86D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28003 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41866 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88001 0.88843 0.89368 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98265 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12133 1.14697 1.20025 Alpha virt. eigenvalues -- 1.26122 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45973 1.48858 1.61264 1.62736 1.67683 Alpha virt. eigenvalues -- 1.77720 1.95846 2.00062 2.28235 2.30816 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373179 0.438449 -0.112875 0.003386 0.000555 -0.042371 2 C 0.438449 5.303812 0.438445 -0.044486 -0.049729 0.407692 3 C -0.112875 0.438445 5.373151 0.387645 0.397085 -0.042375 4 H 0.003386 -0.044486 0.387645 0.471750 -0.024072 -0.002378 5 H 0.000555 -0.049729 0.397085 -0.024072 0.474382 0.002274 6 H -0.042371 0.407692 -0.042375 -0.002378 0.002274 0.468717 7 H 0.397090 -0.049735 0.000552 -0.000042 0.001855 0.002274 8 H 0.387643 -0.044479 0.003386 -0.000062 -0.000042 -0.002379 9 C 0.093287 -0.055829 -0.018444 0.000187 0.000461 0.000217 10 C -0.055818 -0.052670 -0.055818 0.001083 -0.006390 0.000010 11 C -0.018442 -0.055819 0.093338 -0.010549 -0.021006 0.000216 12 H 0.000187 0.001083 -0.010542 -0.000292 -0.000562 -0.000016 13 H 0.000461 -0.006391 -0.021011 -0.000563 0.000959 0.000398 14 H 0.000217 0.000010 0.000216 -0.000016 0.000398 0.000004 15 H -0.021011 -0.006391 0.000461 -0.000011 -0.000005 0.000398 16 H -0.010543 0.001084 0.000187 0.000000 -0.000011 -0.000016 7 8 9 10 11 12 1 C 0.397090 0.387643 0.093287 -0.055818 -0.018442 0.000187 2 C -0.049735 -0.044479 -0.055829 -0.052670 -0.055819 0.001083 3 C 0.000552 0.003386 -0.018444 -0.055818 0.093338 -0.010542 4 H -0.000042 -0.000062 0.000187 0.001083 -0.010549 -0.000292 5 H 0.001855 -0.000042 0.000461 -0.006390 -0.021006 -0.000562 6 H 0.002274 -0.002379 0.000217 0.000010 0.000216 -0.000016 7 H 0.474404 -0.024083 -0.021005 -0.006389 0.000460 -0.000011 8 H -0.024083 0.471772 -0.010547 0.001083 0.000187 0.000000 9 C -0.021005 -0.010547 5.373170 0.438457 -0.112842 0.003385 10 C -0.006389 0.001083 0.438457 5.303768 0.438449 -0.044480 11 C 0.000460 0.000187 -0.112842 0.438449 5.373129 0.387641 12 H -0.000011 0.000000 0.003385 -0.044480 0.387641 0.471752 13 H -0.000005 -0.000011 0.000556 -0.049726 0.397081 -0.024077 14 H 0.000397 -0.000016 -0.042377 0.407688 -0.042372 -0.002377 15 H 0.000959 -0.000563 0.397089 -0.049731 0.000553 -0.000042 16 H -0.000563 -0.000292 0.387643 -0.044475 0.003385 -0.000062 13 14 15 16 1 C 0.000461 0.000217 -0.021011 -0.010543 2 C -0.006391 0.000010 -0.006391 0.001084 3 C -0.021011 0.000216 0.000461 0.000187 4 H -0.000563 -0.000016 -0.000011 0.000000 5 H 0.000959 0.000398 -0.000005 -0.000011 6 H 0.000398 0.000004 0.000398 -0.000016 7 H -0.000005 0.000397 0.000959 -0.000563 8 H -0.000011 -0.000016 -0.000563 -0.000292 9 C 0.000556 -0.042377 0.397089 0.387643 10 C -0.049726 0.407688 -0.049731 -0.044475 11 C 0.397081 -0.042372 0.000553 0.003385 12 H -0.024077 -0.002377 -0.000042 -0.000062 13 H 0.474391 0.002274 0.001855 -0.000042 14 H 0.002274 0.468721 0.002274 -0.002379 15 H 0.001855 0.002274 0.474405 -0.024086 16 H -0.000042 -0.002379 -0.024086 0.471761 Mulliken atomic charges: 1 1 C -0.433395 2 C -0.225046 3 C -0.433400 4 H 0.218419 5 H 0.223847 6 H 0.207335 7 H 0.223841 8 H 0.218403 9 C -0.433409 10 C -0.225042 11 C -0.433410 12 H 0.218414 13 H 0.223849 14 H 0.207337 15 H 0.223846 16 H 0.218410 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008850 2 C -0.017711 3 C 0.008865 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008848 10 C -0.017704 11 C 0.008853 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084268 2 C -0.212519 3 C 0.084212 4 H 0.018034 5 H -0.009721 6 H 0.027458 7 H -0.009737 8 H 0.018018 9 C 0.084188 10 C -0.212465 11 C 0.084206 12 H 0.018032 13 H -0.009727 14 H 0.027451 15 H -0.009732 16 H 0.018035 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092549 2 C -0.185061 3 C 0.092525 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092491 10 C -0.185015 11 C 0.092511 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8742 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= -44.3738 YY= -35.6421 ZZ= -36.8768 XY= -0.0025 XZ= 2.0255 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3222 ZZ= 2.0874 XY= -0.0025 XZ= 2.0255 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 0.0008 ZZZ= 0.0000 XYY= 0.0005 XXY= -0.0010 XXZ= 0.0010 XZZ= -0.0007 YZZ= 0.0000 YYZ= -0.0005 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6209 YYYY= -308.2153 ZZZZ= -86.4975 XXXY= -0.0170 XXXZ= 13.2379 YYYX= -0.0059 YYYZ= 0.0036 ZZZX= 2.6548 ZZZY= 0.0011 XXYY= -111.4731 XXZZ= -73.4605 YYZZ= -68.8262 XXYZ= 0.0017 YYXZ= 4.0241 ZZXY= -0.0004 N-N= 2.317618334753D+02 E-N=-1.001864592013D+03 KE= 2.312268298198D+02 Exact polarizability: 64.161 -0.003 70.939 5.805 0.002 49.762 Approx polarizability: 63.868 -0.002 69.189 7.401 0.002 45.875 Full mass-weighted force constant matrix: Low frequencies --- -817.9804 -2.5882 -1.5513 -0.0004 -0.0004 -0.0001 Low frequencies --- 0.7586 209.5525 396.0210 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0474565 2.5581165 0.4527728 Diagonal vibrational hyperpolarizability: 0.0098528 -0.0127116 0.0005811 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9804 209.5525 396.0210 Red. masses -- 9.8853 2.2189 6.7649 Frc consts -- 3.8970 0.0574 0.6251 IR Inten -- 5.8635 1.5755 0.0000 Raman Activ -- 0.0000 0.0000 16.9059 Depolar (P) -- 0.1819 0.4798 0.3842 Depolar (U) -- 0.3079 0.6484 0.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 5 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 8 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2103 422.0104 497.0739 Red. masses -- 4.3760 1.9979 1.8038 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0004 6.3526 0.0000 Raman Activ -- 17.2149 0.0009 3.8809 Depolar (P) -- 0.7500 0.7499 0.5423 Depolar (U) -- 0.8571 0.8571 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1048 574.8433 876.1742 Red. masses -- 1.5774 2.6372 1.6026 Frc consts -- 0.2592 0.5134 0.7249 IR Inten -- 1.2929 0.0000 171.4645 Raman Activ -- 0.0000 36.2137 0.0218 Depolar (P) -- 0.6517 0.7495 0.7223 Depolar (U) -- 0.7891 0.8568 0.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.14 0.00 -0.01 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.35 0.03 0.11 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.31 0.00 0.17 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.35 -0.03 0.11 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 10 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.38 -0.03 0.12 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.15 -0.03 -0.03 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.35 0.00 0.19 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.15 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.38 0.03 0.12 10 11 12 A A A Frequencies -- 876.6315 905.2555 909.6405 Red. masses -- 1.3917 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5581 IR Inten -- 0.3839 30.2363 0.0002 Raman Activ -- 9.7275 0.0000 0.7409 Depolar (P) -- 0.7222 0.5361 0.7500 Depolar (U) -- 0.8387 0.6980 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 2 6 -0.12 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.32 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 6 1 0.43 0.00 -0.17 0.00 0.11 0.00 0.00 0.06 0.00 7 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 8 1 0.32 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 9 6 0.00 -0.03 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 10 6 0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 6 0.00 0.03 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 12 1 -0.29 0.02 0.15 0.42 0.02 -0.17 -0.21 0.11 0.25 13 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 14 1 -0.40 0.00 0.15 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 0.13 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 16 1 -0.29 -0.02 0.15 -0.42 0.02 0.17 0.21 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1626 1087.1403 1097.0923 Red. masses -- 1.2973 1.9469 1.2731 Frc consts -- 0.7939 1.3557 0.9028 IR Inten -- 3.4735 0.0001 38.3859 Raman Activ -- 0.0000 36.4319 0.0002 Depolar (P) -- 0.6077 0.1282 0.1493 Depolar (U) -- 0.7560 0.2273 0.2599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 5 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 6 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 7 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 8 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 15 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 16 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4163 1135.3435 1137.3166 Red. masses -- 1.0524 1.7031 1.0261 Frc consts -- 0.7604 1.2934 0.7820 IR Inten -- 0.0000 4.2920 2.7786 Raman Activ -- 3.5602 0.0000 0.0000 Depolar (P) -- 0.7500 0.7264 0.6819 Depolar (U) -- 0.8571 0.8415 0.8108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 0.24 -0.12 0.06 5 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 7 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 8 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 12 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 13 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 15 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 -0.31 0.27 -0.10 0.24 -0.12 0.05 19 20 21 A A A Frequencies -- 1164.9380 1221.9819 1247.3798 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9912 12.6217 7.7125 Depolar (P) -- 0.6647 0.0864 0.7500 Depolar (U) -- 0.7986 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 4 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 5 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 8 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.07 0.09 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 12 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 13 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 16 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.1698 1367.8201 1391.5373 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6088 2.1357 IR Inten -- 6.1979 2.9413 0.0000 Raman Activ -- 0.0001 0.0001 23.8944 Depolar (P) -- 0.7288 0.2752 0.2108 Depolar (U) -- 0.8431 0.4317 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8521 1414.4102 1575.2124 Red. masses -- 1.3657 1.9616 1.4008 Frc consts -- 1.6039 2.3121 2.0479 IR Inten -- 0.0007 1.1709 4.9096 Raman Activ -- 26.0962 0.0153 0.0000 Depolar (P) -- 0.7500 0.7482 0.3510 Depolar (U) -- 0.8571 0.8559 0.5196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 4 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 0.08 -0.20 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 6 1 0.00 0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 7 1 -0.07 -0.19 -0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 8 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 12 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 0.08 0.20 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 14 1 0.00 -0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 15 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9664 1677.7151 1679.4641 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3748 2.0326 IR Inten -- 0.0000 0.1983 11.5341 Raman Activ -- 18.3173 0.0086 0.0012 Depolar (P) -- 0.7500 0.7477 0.7482 Depolar (U) -- 0.8571 0.8556 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.02 -0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 3 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 -0.01 -0.09 0.30 0.07 -0.15 0.32 5 1 0.08 0.26 0.02 -0.11 -0.35 -0.03 -0.07 -0.32 -0.04 6 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 7 1 -0.08 0.26 -0.02 0.10 -0.33 0.03 -0.07 0.33 -0.05 8 1 0.07 0.19 0.29 0.01 -0.08 -0.28 0.07 0.15 0.32 9 6 0.00 0.00 -0.02 0.01 0.07 -0.02 -0.01 0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 11 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.30 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 0.11 -0.35 0.03 -0.07 0.33 -0.05 14 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 15 1 -0.08 -0.26 -0.02 -0.11 -0.33 -0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.28 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7105 1731.9768 3299.1809 Red. masses -- 1.2186 2.5163 1.0604 Frc consts -- 2.0281 4.4474 6.8002 IR Inten -- 0.0008 0.0000 18.1948 Raman Activ -- 18.7448 3.3242 2.0335 Depolar (P) -- 0.7470 0.7500 0.7436 Depolar (U) -- 0.8552 0.8571 0.8530 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.04 0.02 0.12 0.03 0.01 -0.04 -0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 3 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 0.02 -0.01 4 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 -0.08 -0.25 -0.13 5 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.03 -0.01 0.18 6 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 7 1 0.08 -0.33 0.05 0.04 -0.32 0.06 0.05 0.01 0.32 8 1 -0.06 -0.15 -0.34 -0.03 -0.02 -0.22 -0.13 0.39 -0.20 9 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.01 0.03 -0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 11 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 -0.02 -0.01 12 1 0.06 0.15 0.32 0.03 0.02 0.22 -0.08 0.25 -0.13 13 1 -0.07 0.31 -0.05 -0.04 0.32 -0.06 0.03 0.01 0.19 14 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.25 15 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 0.05 -0.01 0.31 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.13 -0.37 -0.19 34 35 36 A A A Frequencies -- 3299.7198 3304.0042 3306.0719 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7932 6.8394 6.8076 IR Inten -- 0.7838 0.0877 42.0998 Raman Activ -- 46.7898 148.9094 0.2711 Depolar (P) -- 0.7496 0.2686 0.3349 Depolar (U) -- 0.8569 0.4235 0.5018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 0.04 -0.02 0.00 -0.03 0.01 0.00 0.03 -0.02 4 1 -0.13 -0.38 -0.20 0.10 0.28 0.15 -0.11 -0.32 -0.17 5 1 0.06 -0.02 0.36 -0.04 0.01 -0.22 0.06 -0.02 0.34 6 1 0.02 0.00 0.05 -0.14 0.00 -0.36 0.01 0.00 0.02 7 1 -0.04 -0.01 -0.27 -0.04 -0.01 -0.24 -0.05 -0.01 -0.32 8 1 0.09 -0.25 0.13 0.11 -0.30 0.16 0.10 -0.29 0.15 9 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 12 1 -0.13 0.38 -0.20 -0.10 0.28 -0.14 0.11 -0.32 0.17 13 1 0.06 0.02 0.37 0.04 0.01 0.21 -0.06 -0.02 -0.34 14 1 0.02 0.00 0.06 0.14 0.00 0.36 -0.01 0.00 -0.01 15 1 -0.04 0.01 -0.26 0.05 -0.01 0.25 0.05 -0.01 0.33 16 1 0.08 0.24 0.13 -0.11 -0.31 -0.16 -0.11 -0.30 -0.16 37 38 39 A A A Frequencies -- 3316.9372 3319.5187 3372.5072 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0509 7.0352 7.4693 IR Inten -- 26.5705 0.0024 6.2080 Raman Activ -- 0.0202 320.0416 0.0724 Depolar (P) -- 0.1676 0.1414 0.6666 Depolar (U) -- 0.2871 0.2477 0.7999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 2 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 4 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.28 0.14 5 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 0.06 -0.03 0.35 6 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 -0.01 7 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.37 8 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 9 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 12 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.28 -0.14 13 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.35 14 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 15 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 16 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.1348 3378.5118 3383.0286 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4937 7.4891 7.4995 IR Inten -- 0.0106 0.0312 43.2793 Raman Activ -- 123.7068 93.9702 0.0806 Depolar (P) -- 0.6465 0.7457 0.7427 Depolar (U) -- 0.7853 0.8543 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.05 0.01 0.02 0.04 4 1 0.08 0.24 0.12 0.11 0.31 0.15 -0.09 -0.28 -0.13 5 1 0.05 -0.02 0.29 0.06 -0.03 0.42 -0.06 0.03 -0.37 6 1 0.06 0.00 0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 7 1 0.07 0.03 0.40 -0.05 -0.02 -0.32 -0.05 -0.03 -0.35 8 1 0.11 -0.32 0.16 -0.08 0.23 -0.11 -0.09 0.26 -0.12 9 6 0.01 0.02 0.03 0.02 0.02 0.05 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.01 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 12 1 -0.11 0.33 -0.16 0.08 -0.22 0.11 -0.09 0.28 -0.13 13 1 -0.07 -0.03 -0.41 0.04 0.02 0.30 -0.06 -0.03 -0.37 14 1 -0.06 0.00 -0.15 -0.01 0.00 -0.03 -0.06 0.00 -0.16 15 1 -0.05 0.02 -0.27 -0.07 0.03 -0.44 -0.06 0.03 -0.36 16 1 -0.07 -0.22 -0.11 -0.11 -0.33 -0.16 -0.09 -0.26 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.12669 447.39422 730.15030 X 0.99990 -0.00017 0.01382 Y 0.00017 1.00000 0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11862 Rotational constants (GHZ): 4.59074 4.03389 2.47174 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.5 (Joules/Mol) 95.77236 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.79 603.15 607.18 715.18 (Kelvin) 759.82 827.07 1260.62 1261.28 1302.46 1308.77 1466.35 1564.15 1578.47 1593.32 1633.50 1636.34 1676.08 1758.16 1794.70 1823.17 1967.99 2002.11 2031.34 2035.02 2266.38 2310.62 2413.85 2416.37 2418.16 2491.93 4746.78 4747.56 4753.72 4756.69 4772.33 4776.04 4852.28 4860.38 4860.92 4867.42 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813180D-57 -57.089813 -131.454153 Total V=0 0.129340D+14 13.111731 30.190877 Vib (Bot) 0.216883D-69 -69.663774 -160.406769 Vib (Bot) 1 0.947981D+00 -0.023200 -0.053421 Vib (Bot) 2 0.451375D+00 -0.345463 -0.795457 Vib (Bot) 3 0.419110D+00 -0.377672 -0.869622 Vib (Bot) 4 0.415438D+00 -0.381493 -0.878421 Vib (Bot) 5 0.331499D+00 -0.479518 -1.104131 Vib (Bot) 6 0.303370D+00 -0.518028 -1.192802 Vib (Bot) 7 0.266452D+00 -0.574380 -1.322560 Vib (V=0) 0.344961D+01 0.537770 1.238262 Vib (V=0) 1 0.157176D+01 0.196386 0.452196 Vib (V=0) 2 0.117360D+01 0.069521 0.160077 Vib (V=0) 3 0.115242D+01 0.061611 0.141865 Vib (V=0) 4 0.115007D+01 0.060724 0.139821 Vib (V=0) 5 0.109991D+01 0.041357 0.095228 Vib (V=0) 6 0.108484D+01 0.035364 0.081429 Vib (V=0) 7 0.106657D+01 0.027988 0.064444 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128281D+06 5.108164 11.761982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019538 -0.000066668 -0.000020869 2 6 -0.000011477 0.000049669 -0.000004891 3 6 0.000002052 -0.000020890 0.000021029 4 1 0.000002845 0.000016125 0.000001205 5 1 -0.000003846 0.000004587 -0.000009256 6 1 0.000000350 -0.000003836 0.000000919 7 1 0.000007541 0.000005218 0.000003672 8 1 0.000014435 0.000022227 0.000000764 9 6 0.000009693 -0.000023605 0.000016785 10 6 0.000009529 0.000048328 0.000015964 11 6 0.000004744 -0.000054922 -0.000026842 12 1 -0.000009735 0.000005160 -0.000006286 13 1 0.000005432 0.000000141 0.000012702 14 1 -0.000002279 0.000001526 -0.000003933 15 1 -0.000004087 0.000006470 0.000010629 16 1 -0.000005660 0.000010470 -0.000011591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066668 RMS 0.000019456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046545 RMS 0.000011290 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05203 0.01074 0.02131 0.02238 0.02509 Eigenvalues --- 0.02575 0.02890 0.03159 0.03571 0.03587 Eigenvalues --- 0.03763 0.04191 0.05644 0.07275 0.08690 Eigenvalues --- 0.10790 0.12329 0.12628 0.12688 0.13779 Eigenvalues --- 0.13850 0.16151 0.16992 0.17616 0.18685 Eigenvalues --- 0.22131 0.23395 0.28077 0.36210 0.36342 Eigenvalues --- 0.37275 0.38020 0.39166 0.39265 0.39690 Eigenvalues --- 0.41671 0.41857 0.43157 0.46262 0.53693 Eigenvalues --- 0.54285 0.555661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14136 0.01266 0.01829 -0.39593 -0.08209 R6 R7 R8 R9 R10 1 -0.21015 -0.14141 0.00000 -0.01828 -0.01266 R11 R12 R13 R14 R15 1 0.39595 0.21018 0.08211 0.21012 0.08213 R16 R17 R18 R19 R20 1 -0.08211 -0.21013 0.14137 0.01265 0.01829 R21 R22 R23 R24 A1 1 -0.14143 0.00000 -0.01829 -0.01265 -0.06412 A2 A3 A4 A5 A6 1 -0.07134 -0.02259 0.00000 -0.02074 0.02074 A7 A8 A9 A10 A11 1 0.07133 0.06412 0.02258 -0.06411 -0.07135 A12 A13 A14 A15 A16 1 -0.02258 0.00001 -0.02075 0.02074 0.07134 A17 A18 D1 D2 D3 1 0.06413 0.02258 -0.12458 -0.12870 0.17232 D4 D5 D6 D7 D8 1 0.16821 0.17236 -0.12457 0.16825 -0.12868 D9 D10 D11 D12 D13 1 -0.12460 -0.12872 0.17233 0.16820 0.17234 D14 D15 D16 1 -0.12459 0.16824 -0.12869 Angle between quadratic step and forces= 51.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012126 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.00004 0.00000 0.00009 0.00009 2.62534 R2 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R3 2.03340 -0.00002 0.00000 -0.00007 -0.00007 2.03333 R4 3.81793 0.00001 0.00000 0.00013 0.00013 3.81806 R5 4.52049 0.00001 0.00000 0.00021 0.00021 4.52070 R6 4.64340 0.00000 0.00000 -0.00009 -0.00009 4.64331 R7 2.62539 -0.00001 0.00000 -0.00005 -0.00005 2.62534 R8 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R9 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R10 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R11 3.81800 0.00000 0.00000 0.00006 0.00006 3.81806 R12 4.64359 -0.00001 0.00000 -0.00028 -0.00028 4.64331 R13 4.52055 0.00000 0.00000 0.00015 0.00015 4.52070 R14 4.64334 0.00001 0.00000 -0.00003 -0.00003 4.64331 R15 4.52067 0.00000 0.00000 0.00003 0.00003 4.52070 R16 4.52069 0.00000 0.00000 0.00001 0.00001 4.52070 R17 4.64339 0.00000 0.00000 -0.00008 -0.00008 4.64331 R18 2.62529 0.00001 0.00000 0.00004 0.00004 2.62534 R19 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R20 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R21 2.62545 -0.00005 0.00000 -0.00011 -0.00011 2.62534 R22 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R23 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R24 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 A1 2.07473 0.00000 0.00000 0.00002 0.00002 2.07474 A2 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07707 A3 1.98639 0.00001 0.00000 0.00012 0.00012 1.98651 A4 2.10309 0.00001 0.00000 0.00005 0.00005 2.10314 A5 2.06291 -0.00001 0.00000 -0.00009 -0.00009 2.06283 A6 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A7 2.07701 0.00001 0.00000 0.00007 0.00007 2.07707 A8 2.07473 0.00000 0.00000 0.00002 0.00002 2.07474 A9 1.98657 -0.00001 0.00000 -0.00006 -0.00006 1.98651 A10 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A11 2.07713 -0.00001 0.00000 -0.00006 -0.00006 2.07707 A12 1.98638 0.00001 0.00000 0.00013 0.00013 1.98651 A13 2.10317 -0.00001 0.00000 -0.00002 -0.00002 2.10314 A14 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A15 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A16 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A17 2.07474 0.00000 0.00000 0.00001 0.00001 2.07474 A18 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -0.62509 0.00000 0.00000 0.00006 0.00006 -0.62503 D2 2.87091 0.00001 0.00000 0.00013 0.00013 2.87103 D3 3.10286 -0.00001 0.00000 -0.00017 -0.00017 3.10268 D4 0.31567 -0.00001 0.00000 -0.00011 -0.00011 0.31556 D5 -3.10286 0.00001 0.00000 0.00017 0.00017 -3.10268 D6 0.62489 0.00001 0.00000 0.00014 0.00014 0.62503 D7 -0.31565 0.00000 0.00000 0.00009 0.00009 -0.31556 D8 -2.87109 0.00000 0.00000 0.00005 0.00005 -2.87103 D9 -0.62508 0.00000 0.00000 0.00005 0.00005 -0.62503 D10 2.87086 0.00001 0.00000 0.00018 0.00018 2.87103 D11 3.10281 -0.00001 0.00000 -0.00012 -0.00012 3.10268 D12 0.31556 0.00000 0.00000 0.00001 0.00001 0.31556 D13 -3.10289 0.00000 0.00000 0.00021 0.00021 -3.10268 D14 0.62491 0.00001 0.00000 0.00012 0.00012 0.62503 D15 -0.31563 0.00000 0.00000 0.00007 0.00007 -0.31556 D16 -2.87102 0.00000 0.00000 -0.00002 -0.00002 -2.87103 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000295 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.919932D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,8) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3921 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4572 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4573 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3922 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4572 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R16 R(7,9) 2.3922 -DE/DX = 0.0 ! ! R17 R(8,9) 2.4572 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R19 R(9,15) 1.0742 -DE/DX = 0.0 ! ! R20 R(9,16) 1.076 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R22 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R23 R(11,12) 1.076 -DE/DX = 0.0 ! ! R24 R(11,13) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8732 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0094 -DE/DX = 0.0 ! ! A3 A(7,1,8) 113.8118 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4982 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1962 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.1907 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0037 -DE/DX = 0.0 ! ! A8 A(2,3,5) 118.8731 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.822 -DE/DX = 0.0 ! ! A10 A(10,9,15) 118.8744 -DE/DX = 0.0 ! ! A11 A(10,9,16) 119.011 -DE/DX = 0.0 ! ! A12 A(15,9,16) 113.8111 -DE/DX = 0.0 ! ! A13 A(9,10,11) 120.5025 -DE/DX = 0.0 ! ! A14 A(9,10,14) 118.1928 -DE/DX = 0.0 ! ! A15 A(11,10,14) 118.191 -DE/DX = 0.0 ! ! A16 A(10,11,12) 119.0052 -DE/DX = 0.0 ! ! A17 A(10,11,13) 118.8738 -DE/DX = 0.0 ! ! A18 A(12,11,13) 113.8188 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -35.8151 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 164.4909 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 177.7807 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 18.0867 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -177.7806 -DE/DX = 0.0 ! ! D6 D(1,2,3,5) 35.8036 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -18.0855 -DE/DX = 0.0 ! ! D8 D(6,2,3,5) -164.5012 -DE/DX = 0.0 ! ! D9 D(15,9,10,11) -35.8144 -DE/DX = 0.0 ! ! D10 D(15,9,10,14) 164.4879 -DE/DX = 0.0 ! ! D11 D(16,9,10,11) 177.7777 -DE/DX = 0.0 ! ! D12 D(16,9,10,14) 18.0801 -DE/DX = 0.0 ! ! D13 D(9,10,11,12) -177.7825 -DE/DX = 0.0 ! ! D14 D(9,10,11,13) 35.8048 -DE/DX = 0.0 ! ! D15 D(14,10,11,12) -18.0845 -DE/DX = 0.0 ! ! D16 D(14,10,11,13) -164.4972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-0.9792970204,-1.2059099397,-0.2486981491|C,-1.4101304538,0.00035 02872,0.2891206855|C,-0.9788186604,1.2063718054,-0.2490467674|H,-1.298 807792,2.1260508538,0.2086857342|H,-0.8331380934,1.2779602511,-1.31093 85837|H,-1.7938269664,0.0006085984,1.2942196313|H,-0.8338195607,-1.277 8910794,-1.31061266|H,-1.2995936869,-2.1254470709,0.2092262566|C,0.978 8363849,-1.2062640121,0.2488703725|C,1.4101626335,-0.0002184439,-0.289 1003788|C,0.9792855141,1.2061197426,0.2487907529|H,1.2997053475,2.1255 976672,-0.2090725467|H,0.83355474,1.2780052254,1.3106526455|H,1.793992 888,-0.0003243762,-1.2941459759|H,0.8332231097,-1.2780500708,1.3107609 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Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:19:36 2011.