Entering Link 1 = C:\G03W\l1.exe PID= 4136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 15-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ytw08\comp lab module 3\chair ts\part_d.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- # 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 H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 3 B8 1 A7 6 D6 0 C 3 B9 1 A8 6 D7 0 C 10 B10 3 A9 1 D8 0 H 10 B11 3 A10 1 D9 0 H 11 B12 10 A11 3 D10 0 C 11 B13 10 A12 3 D11 0 H 14 B14 11 A13 10 D12 0 H 14 B15 11 A14 10 D13 0 Variables: B1 1.07599 B2 1.38135 B3 1.07424 B4 1.07296 B5 1.38118 B6 1.07292 B7 1.07426 B8 2.59778 B9 2.2 B10 1.38138 B11 1.07292 B12 1.07597 B13 1.38123 B14 1.07293 B15 1.07427 A1 118.09843 A2 120.02545 A3 119.76458 A4 121.97642 A5 119.7747 A6 120.03759 A7 123.70934 A8 99.63662 A9 99.64558 A10 93.89846 A11 118.09995 A12 121.97065 A13 119.76876 A14 120.04404 D1 14.40802 D2 167.63691 D3 -28.04233 D4 27.98065 D5 -178.72967 D6 71.08484 D7 72.17484 D8 -54.97463 D9 66.10422 D10 -92.18009 D11 72.14971 D12 27.97779 D13 -178.72675 The following ModRedundant input section has been read: B 6 14 D B 3 10 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3814 estimate D2E/DX2 ! ! R3 R(1,6) 1.3812 estimate D2E/DX2 ! ! R4 R(1,10) 2.7867 estimate D2E/DX2 ! ! R5 R(1,12) 2.8444 estimate D2E/DX2 ! ! R6 R(1,14) 2.7864 estimate D2E/DX2 ! ! R7 R(1,15) 2.8434 estimate D2E/DX2 ! ! R8 R(3,4) 1.0742 estimate D2E/DX2 ! ! R9 R(3,5) 1.073 estimate D2E/DX2 ! ! R10 R(3,9) 2.5978 estimate D2E/DX2 ! ! R11 R(3,10) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,11) 2.7869 estimate D2E/DX2 ! ! R13 R(3,12) 2.5124 estimate D2E/DX2 ! ! R14 R(4,10) 2.5976 estimate D2E/DX2 ! ! R15 R(5,10) 2.5131 estimate D2E/DX2 ! ! R16 R(5,11) 2.8453 estimate D2E/DX2 ! ! R17 R(6,7) 1.0729 estimate D2E/DX2 ! ! R18 R(6,8) 1.0743 estimate D2E/DX2 ! ! R19 R(6,11) 2.7867 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.512 estimate D2E/DX2 ! ! R22 R(6,16) 2.5976 estimate D2E/DX2 ! ! R23 R(7,11) 2.8443 estimate D2E/DX2 ! ! R24 R(7,14) 2.5124 estimate D2E/DX2 ! ! R25 R(8,14) 2.5975 estimate D2E/DX2 ! ! R26 R(9,10) 1.0743 estimate D2E/DX2 ! ! R27 R(10,11) 1.3814 estimate D2E/DX2 ! ! R28 R(10,12) 1.0729 estimate D2E/DX2 ! ! R29 R(11,13) 1.076 estimate D2E/DX2 ! ! R30 R(11,14) 1.3812 estimate D2E/DX2 ! ! R31 R(14,15) 1.0729 estimate D2E/DX2 ! ! R32 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0984 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1008 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9764 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0254 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7646 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.9995 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.7747 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.0376 estimate D2E/DX2 ! ! A9 A(7,6,8) 115.0021 estimate D2E/DX2 ! ! A10 A(9,10,11) 120.034 estimate D2E/DX2 ! ! A11 A(9,10,12) 115.0058 estimate D2E/DX2 ! ! A12 A(11,10,12) 119.7588 estimate D2E/DX2 ! ! A13 A(10,11,13) 118.1 estimate D2E/DX2 ! ! A14 A(10,11,14) 121.9706 estimate D2E/DX2 ! ! A15 A(13,11,14) 118.107 estimate D2E/DX2 ! ! A16 A(11,14,15) 119.7688 estimate D2E/DX2 ! ! A17 A(11,14,16) 120.044 estimate D2E/DX2 ! ! A18 A(15,14,16) 115.0038 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.408 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.6369 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 178.7288 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -28.0423 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -167.6989 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -14.4093 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 27.9807 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -178.7297 estimate D2E/DX2 ! ! D9 D(9,10,11,13) 14.3948 estimate D2E/DX2 ! ! D10 D(9,10,11,14) 178.7246 estimate D2E/DX2 ! ! D11 D(12,10,11,13) 167.6474 estimate D2E/DX2 ! ! D12 D(12,10,11,14) -28.0228 estimate D2E/DX2 ! ! D13 D(10,11,14,15) 27.9778 estimate D2E/DX2 ! ! D14 D(10,11,14,16) -178.7267 estimate D2E/DX2 ! ! D15 D(13,11,14,15) -167.6935 estimate D2E/DX2 ! ! D16 D(13,11,14,16) -14.398 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075987 3 6 0 1.218546 0.000000 -0.650600 4 1 0 2.117001 -0.231427 -0.109117 5 1 0 1.259915 -0.199419 -1.704050 6 6 0 -1.176508 0.316630 -0.650571 7 1 0 -1.268060 0.135801 -1.704177 8 1 0 -2.104392 0.326691 -0.109308 9 1 0 2.432890 2.157556 -1.437238 10 6 0 1.505166 2.167436 -0.895698 11 6 0 0.328362 2.484456 -1.545953 12 1 0 1.596910 2.348483 0.157848 13 1 0 0.328188 2.485127 -2.621925 14 6 0 -0.889871 2.484129 -0.895033 15 1 0 -0.930884 2.681982 0.158696 16 1 0 -1.788713 2.715759 -1.435853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.381352 2.113281 0.000000 4 H 2.132407 2.437155 1.074237 0.000000 5 H 2.128601 3.058719 1.072957 1.810920 0.000000 6 C 1.381184 2.113156 2.415893 3.382417 2.704124 7 H 2.128529 3.058714 2.704010 3.760015 2.550104 8 H 2.132403 2.437236 3.382550 4.258129 3.760128 9 H 3.555230 4.109782 2.597784 2.751533 2.646204 10 C 2.786679 3.294063 2.200001 2.597614 2.513083 11 C 2.944540 3.626971 2.786863 3.555242 2.845342 12 H 2.844365 2.984707 2.512394 2.645317 3.173647 13 H 3.627403 4.467451 3.294650 4.110198 2.986202 14 C 2.786369 3.293583 3.267425 4.127129 3.532354 15 H 2.843371 2.983454 3.531011 4.224841 4.070860 16 H 3.554788 4.109037 4.127418 5.069590 4.226622 6 7 8 9 10 6 C 0.000000 7 H 1.072924 0.000000 8 H 1.074261 1.810939 0.000000 9 H 4.127422 4.225610 5.069754 0.000000 10 C 3.267561 3.531567 4.127429 1.074260 0.000000 11 C 2.786721 2.844253 3.555024 2.132538 1.381377 12 H 3.531830 4.070768 4.225951 1.810970 1.072918 13 H 3.294348 2.984895 4.109689 2.437326 2.113307 14 C 2.199995 2.512446 2.597493 3.382511 2.415885 15 H 2.511998 3.172857 2.645061 3.759921 2.703858 16 H 2.597553 2.645611 2.750822 4.258348 3.382613 11 12 13 14 15 11 C 0.000000 12 H 2.128530 0.000000 13 H 1.075972 3.058671 0.000000 14 C 1.381228 2.703893 2.113250 0.000000 15 H 2.128509 2.549700 3.058737 1.072928 0.000000 16 H 2.132518 3.759950 2.437463 1.074270 1.810967 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 -1.440257 0.000171 -0.304834 2 1 0 -1.803344 0.000102 -1.317710 3 6 0 -1.070135 1.208211 0.253543 4 1 0 -1.357799 2.129239 -0.218624 5 1 0 -0.895639 1.275474 1.310076 6 6 0 -1.070631 -1.207682 0.253857 7 1 0 -0.895160 -1.274630 1.310215 8 1 0 -1.358551 -2.128890 -0.217858 9 1 0 1.358802 2.128815 0.218428 10 6 0 1.070640 1.207790 -0.253494 11 6 0 1.440486 -0.000408 0.304783 12 1 0 0.895416 1.274900 -1.309877 13 1 0 1.804173 -0.000600 1.317427 14 6 0 1.069990 -1.208095 -0.253801 15 1 0 0.893982 -1.274799 -1.310089 16 1 0 1.357571 -2.129533 0.217692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620250 3.6638805 2.3301479 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7241069652 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) = -231.615185355 A.U. after 11 cycles Convg = 0.4275D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03947 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65314 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50423 -0.49620 Alpha occ. eigenvalues -- -0.47972 -0.30274 -0.30056 Alpha virt. eigenvalues -- 0.15806 0.16894 0.28180 0.28802 0.31315 Alpha virt. eigenvalues -- 0.31971 0.32722 0.32982 0.37698 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38750 0.41748 0.53952 0.53999 Alpha virt. eigenvalues -- 0.58238 0.58633 0.87532 0.88088 0.88578 Alpha virt. eigenvalues -- 0.93205 0.98206 0.99652 1.06222 1.07158 Alpha virt. eigenvalues -- 1.07222 1.08351 1.11642 1.13242 1.18318 Alpha virt. eigenvalues -- 1.24300 1.30019 1.30330 1.31631 1.33880 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40393 1.41089 1.43298 Alpha virt. eigenvalues -- 1.46199 1.51055 1.60784 1.64801 1.65632 Alpha virt. eigenvalues -- 1.75801 1.86358 1.97257 2.23382 2.26205 Alpha virt. eigenvalues -- 2.66240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272832 0.405896 0.441214 -0.046127 -0.051665 0.441359 2 H 0.405896 0.464223 -0.040897 -0.002141 0.002195 -0.040914 3 C 0.441214 -0.040897 5.304084 0.389709 0.397097 -0.106027 4 H -0.046127 -0.002141 0.389709 0.470984 -0.023622 0.003067 5 H -0.051665 0.002195 0.397097 -0.023622 0.469723 0.000585 6 C 0.441359 -0.040914 -0.106027 0.003067 0.000585 5.304259 7 H -0.051661 0.002195 0.000587 -0.000016 0.001812 0.397115 8 H -0.046119 -0.002139 0.003065 -0.000058 -0.000016 0.389718 9 H 0.000512 -0.000007 -0.006572 -0.000047 -0.000245 0.000123 10 C -0.036293 0.000134 0.096517 -0.006580 -0.011837 -0.016850 11 C -0.038454 0.000026 -0.036267 0.000512 -0.003736 -0.036280 12 H -0.003747 0.000266 -0.011866 -0.000246 0.000523 0.000322 13 H 0.000026 0.000003 0.000134 -0.000007 0.000264 0.000130 14 C -0.036324 0.000130 -0.016858 0.000124 0.000322 0.096245 15 H -0.003757 0.000267 0.000323 -0.000005 0.000002 -0.011878 16 H 0.000513 -0.000007 0.000124 0.000000 -0.000005 -0.006571 7 8 9 10 11 12 1 C -0.051661 -0.046119 0.000512 -0.036293 -0.038454 -0.003747 2 H 0.002195 -0.002139 -0.000007 0.000134 0.000026 0.000266 3 C 0.000587 0.003065 -0.006572 0.096517 -0.036267 -0.011866 4 H -0.000016 -0.000058 -0.000047 -0.006580 0.000512 -0.000246 5 H 0.001812 -0.000016 -0.000245 -0.011837 -0.003736 0.000523 6 C 0.397115 0.389718 0.000123 -0.016850 -0.036280 0.000322 7 H 0.469667 -0.023613 -0.000005 0.000323 -0.003746 0.000002 8 H -0.023613 0.470936 0.000000 0.000124 0.000512 -0.000005 9 H -0.000005 0.000000 0.470935 0.389711 -0.046105 -0.023614 10 C 0.000323 0.000124 0.389711 5.304050 0.441203 0.397108 11 C -0.003746 0.000512 -0.046105 0.441203 5.272780 -0.051682 12 H 0.000002 -0.000005 -0.023614 0.397108 -0.051682 0.469723 13 H 0.000266 -0.000007 -0.002139 -0.040889 0.405888 0.002195 14 C -0.011857 -0.006576 0.003065 -0.106022 0.441370 0.000589 15 H 0.000525 -0.000247 -0.000016 0.000590 -0.051675 0.001813 16 H -0.000246 -0.000047 -0.000058 0.003064 -0.046101 -0.000016 13 14 15 16 1 C 0.000026 -0.036324 -0.003757 0.000513 2 H 0.000003 0.000130 0.000267 -0.000007 3 C 0.000134 -0.016858 0.000323 0.000124 4 H -0.000007 0.000124 -0.000005 0.000000 5 H 0.000264 0.000322 0.000002 -0.000005 6 C 0.000130 0.096245 -0.011878 -0.006571 7 H 0.000266 -0.011857 0.000525 -0.000246 8 H -0.000007 -0.006576 -0.000247 -0.000047 9 H -0.002139 0.003065 -0.000016 -0.000058 10 C -0.040889 -0.106022 0.000590 0.003064 11 C 0.405888 0.441370 -0.051675 -0.046101 12 H 0.002195 0.000589 0.001813 -0.000016 13 H 0.464189 -0.040894 0.002195 -0.002137 14 C -0.040894 5.304241 0.397124 0.389717 15 H 0.002195 0.397124 0.469692 -0.023611 16 H -0.002137 0.389717 -0.023611 0.470907 Mulliken atomic charges: 1 1 C -0.248205 2 H 0.210770 3 C -0.414367 4 H 0.214454 5 H 0.218603 6 C -0.414402 7 H 0.218651 8 H 0.214474 9 H 0.214462 10 C -0.414351 11 C -0.248247 12 H 0.218634 13 H 0.210785 14 C -0.414396 15 H 0.218658 16 H 0.214477 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037435 2 H 0.000000 3 C 0.018689 4 H 0.000000 5 H 0.000000 6 C 0.018723 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.018745 11 C -0.037462 12 H 0.000000 13 H 0.000000 14 C 0.018739 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0004 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9753 YY= -35.6220 ZZ= -36.6093 XY= 0.0022 XZ= 1.9074 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2398 YY= 3.1135 ZZ= 2.1263 XY= 0.0022 XZ= 1.9074 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0031 YYY= -0.0062 ZZZ= 0.0004 XYY= 0.0001 XXY= 0.0043 XXZ= 0.0060 XZZ= -0.0033 YZZ= 0.0015 YYZ= 0.0006 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8966 YYYY= -307.7446 ZZZZ= -87.0876 XXXY= 0.0164 XXXZ= 13.5779 YYYX= 0.0060 YYYZ= -0.0026 ZZZX= 2.5988 ZZZY= -0.0003 XXYY= -116.4070 XXZZ= -78.7521 YYZZ= -68.7592 XXYZ= -0.0002 YYXZ= 4.1330 ZZXY= 0.0000 N-N= 2.277241069652D+02 E-N=-9.937212106632D+02 KE= 2.311161139341D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044603 -0.000014273 0.000017033 2 1 -0.000001210 -0.000003971 0.000004167 3 6 0.001465284 0.011132715 -0.001292192 4 1 0.000021147 0.000003881 -0.000002347 5 1 0.000003229 0.000035441 0.000027932 6 6 0.001413214 0.011093954 -0.001297645 7 1 0.000001083 -0.000013396 0.000017593 8 1 0.000002701 0.000006470 -0.000005794 9 1 -0.000002015 -0.000003148 0.000010245 10 6 -0.001504921 -0.011165028 0.001271422 11 6 0.000035184 -0.000017309 0.000001493 12 1 0.000017515 0.000001859 -0.000010807 13 1 -0.000007360 -0.000002295 -0.000011597 14 6 -0.001498862 -0.011083733 0.001291896 15 1 -0.000003396 0.000031546 -0.000027029 16 1 0.000013805 -0.000002712 0.000005629 ------------------------------------------------------------------- Cartesian Forces: Max 0.011165028 RMS 0.003259041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003365342 RMS 0.001071802 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018710 RMS(Int)= 0.00051373 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000032 0.000094 0.000016 2 1 0 -0.000043 0.000041 1.076004 3 6 0 1.218726 0.000377 -0.650658 4 1 0 2.117164 -0.231416 -0.108940 5 1 0 1.260012 -0.199426 -1.704199 6 6 0 -1.176614 0.316634 -0.650585 7 1 0 -1.268165 0.135829 -1.704205 8 1 0 -2.104485 0.326607 -0.109364 9 1 0 2.433044 2.157503 -1.437415 10 6 0 1.505242 2.167026 -0.895640 11 6 0 0.328307 2.484374 -1.545970 12 1 0 1.597005 2.348465 0.157997 13 1 0 0.328136 2.485098 -2.621942 14 6 0 -0.889975 2.484152 -0.895019 15 1 0 -0.930993 2.681982 0.158725 16 1 0 -1.788781 2.715863 -1.435797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.381574 2.113471 0.000000 4 H 2.132601 2.437259 1.074420 0.000000 5 H 2.128818 3.058930 1.073114 1.811238 0.000000 6 C 1.381241 2.113211 2.416127 3.382708 2.704361 7 H 2.128604 3.058780 2.704243 3.760344 2.550308 8 H 2.132439 2.437298 3.382773 4.258370 3.760325 9 H 3.555346 4.109967 2.597451 2.751647 2.646185 10 C 2.786332 3.293795 2.199199 2.597281 2.512767 11 C 2.944406 3.626909 2.786515 3.555359 2.845328 12 H 2.844351 2.984693 2.512078 2.645299 3.173812 13 H 3.627342 4.467439 3.294382 4.110383 2.986187 14 C 2.786330 3.293588 3.267334 4.127362 3.532535 15 H 2.843309 2.983434 3.530920 4.225020 4.071056 16 H 3.554798 4.109065 4.127397 5.069853 4.226829 6 7 8 9 10 6 C 0.000000 7 H 1.072934 0.000000 8 H 1.074227 1.810896 0.000000 9 H 4.127655 4.225789 5.070017 0.000000 10 C 3.267469 3.531476 4.127408 1.074443 0.000000 11 C 2.786682 2.844191 3.555034 2.132732 1.381599 12 H 3.532011 4.070964 4.226158 1.811289 1.073075 13 H 3.294352 2.984876 4.109717 2.437430 2.113496 14 C 2.200010 2.512456 2.597555 3.382802 2.416119 15 H 2.512008 3.172868 2.645136 3.760251 2.704091 16 H 2.597615 2.645687 2.750933 4.258589 3.382836 11 12 13 14 15 11 C 0.000000 12 H 2.128748 0.000000 13 H 1.075972 3.058881 0.000000 14 C 1.381284 2.704130 2.113304 0.000000 15 H 2.128584 2.549904 3.058803 1.072938 0.000000 16 H 2.132554 3.760147 2.437525 1.074236 1.810924 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 -1.440194 0.000133 -0.304810 2 1 0 -1.803380 0.000059 -1.317650 3 6 0 -1.069729 1.208345 0.253515 4 1 0 -1.357837 2.129404 -0.218736 5 1 0 -0.895519 1.275575 1.310258 6 6 0 -1.070624 -1.207783 0.253925 7 1 0 -0.895074 -1.274733 1.310281 8 1 0 -1.358633 -2.128965 -0.217707 9 1 0 1.358843 2.128979 0.218539 10 6 0 1.070235 1.207923 -0.253467 11 6 0 1.440423 -0.000448 0.304758 12 1 0 0.895297 1.275001 -1.310059 13 1 0 1.804209 -0.000643 1.317367 14 6 0 1.069981 -1.208196 -0.253869 15 1 0 0.893895 -1.274903 -1.310154 16 1 0 1.357650 -2.129610 0.217541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612923 3.6645276 2.3302417 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7194033544 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) = -231.615202087 A.U. after 8 cycles Convg = 0.9857D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020505 0.000003441 -0.000085298 2 1 0.000001431 -0.000001380 0.000001199 3 6 0.001479607 0.011155928 -0.001298193 4 1 -0.000081071 0.000037816 -0.000085459 5 1 0.000011801 0.000048771 0.000144580 6 6 0.001561810 0.010956810 -0.001239255 7 1 0.000009749 0.000002009 0.000024718 8 1 -0.000015501 0.000016854 0.000014715 9 1 -0.000109551 -0.000009393 0.000093396 10 6 -0.001497092 -0.011191226 0.001277259 11 6 -0.000032275 -0.000017558 0.000103902 12 1 0.000022322 -0.000013100 -0.000127360 13 1 -0.000005475 -0.000005487 -0.000008630 14 6 -0.001319746 -0.010989909 0.001233443 15 1 0.000000966 0.000014424 -0.000034142 16 1 -0.000006472 -0.000008000 -0.000014876 ------------------------------------------------------------------- Cartesian Forces: Max 0.011191226 RMS 0.003245551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003326979 RMS 0.001057111 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018714 RMS(Int)= 0.00051375 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000055 0.000082 0.000016 2 1 0 0.000052 0.000029 1.076004 3 6 0 1.218649 -0.000023 -0.650614 4 1 0 2.117069 -0.231531 -0.109174 5 1 0 1.260024 -0.199420 -1.704079 6 6 0 -1.176584 0.317041 -0.650629 7 1 0 -1.268154 0.135820 -1.704326 8 1 0 -2.104547 0.326744 -0.109131 9 1 0 2.432983 2.157640 -1.437181 10 6 0 1.505272 2.167432 -0.895684 11 6 0 0.328394 2.484362 -1.545970 12 1 0 1.597015 2.348456 0.157876 13 1 0 0.328230 2.485086 -2.621942 14 6 0 -0.890051 2.483752 -0.894975 15 1 0 -0.930981 2.681989 0.158846 16 1 0 -1.788876 2.715748 -1.436030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.381409 2.113336 0.000000 4 H 2.132444 2.437217 1.074203 0.000000 5 H 2.128676 3.058785 1.072967 1.810878 0.000000 6 C 1.381406 2.113346 2.416127 3.382640 2.704357 7 H 2.128747 3.058925 2.704247 3.760212 2.550308 8 H 2.132597 2.437339 3.382841 4.258370 3.760458 9 H 3.555239 4.109810 2.597846 2.751644 2.646280 10 C 2.786640 3.294067 2.200017 2.597676 2.513093 11 C 2.944406 3.626909 2.786824 3.555252 2.845280 12 H 2.844303 2.984687 2.512403 2.645393 3.173658 13 H 3.627342 4.467439 3.294654 4.110226 2.986182 14 C 2.786022 3.293315 3.267334 4.127108 3.532263 15 H 2.843357 2.983439 3.531192 4.225049 4.071057 16 H 3.554904 4.109222 4.127651 5.069853 4.226801 6 7 8 9 10 6 C 0.000000 7 H 1.073081 0.000000 8 H 1.074444 1.811257 0.000000 9 H 4.127401 4.225818 5.070017 0.000000 10 C 3.267469 3.531748 4.127662 1.074226 0.000000 11 C 2.786374 2.844239 3.555141 2.132575 1.381434 12 H 3.531739 4.070964 4.226130 1.810928 1.072929 13 H 3.294080 2.984881 4.109874 2.437388 2.113362 14 C 2.199192 2.512130 2.597159 3.382734 2.416120 15 H 2.511683 3.173022 2.645042 3.760119 2.704095 16 H 2.597220 2.645593 2.750936 4.258589 3.382904 11 12 13 14 15 11 C 0.000000 12 H 2.128605 0.000000 13 H 1.075972 3.058737 0.000000 14 C 1.381450 2.704126 2.113439 0.000000 15 H 2.128726 2.549904 3.058948 1.073085 0.000000 16 H 2.132712 3.760280 2.437567 1.074453 1.811285 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 -1.440194 0.000212 -0.304810 2 1 0 -1.803380 0.000146 -1.317650 3 6 0 -1.070127 1.208312 0.253611 4 1 0 -1.357878 2.129316 -0.218473 5 1 0 -0.895552 1.275577 1.310142 6 6 0 -1.070226 -1.207815 0.253829 7 1 0 -0.895040 -1.274731 1.310397 8 1 0 -1.358592 -2.129054 -0.217969 9 1 0 1.358883 2.128891 0.218276 10 6 0 1.070632 1.207890 -0.253562 11 6 0 1.440423 -0.000369 0.304758 12 1 0 0.895330 1.275003 -1.309943 13 1 0 1.804209 -0.000557 1.317366 14 6 0 1.069584 -1.208229 -0.253773 15 1 0 0.893861 -1.274900 -1.310271 16 1 0 1.357609 -2.129698 0.217803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612922 3.6645276 2.3302417 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7194012928 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) = -231.615202002 A.U. after 8 cycles Convg = 0.3715D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111824 -0.000014102 -0.000085392 2 1 -0.000003093 -0.000000740 0.000001198 3 6 0.001286223 0.011038977 -0.001233840 4 1 0.000041408 0.000009178 0.000018162 5 1 -0.000001141 0.000052571 0.000035057 6 6 0.001405583 0.011120015 -0.001303489 7 1 -0.000003719 0.000001573 0.000134186 8 1 0.000110247 0.000012694 -0.000088857 9 1 0.000016169 -0.000013516 -0.000010271 10 6 -0.001653465 -0.011027962 0.001213103 11 6 0.000100053 -0.000035032 0.000103949 12 1 0.000008841 -0.000013539 -0.000017921 13 1 -0.000010019 -0.000004921 -0.000008629 14 6 -0.001513005 -0.011106937 0.001297600 15 1 -0.000011968 0.000018443 -0.000143520 16 1 0.000116062 -0.000036702 0.000088664 ------------------------------------------------------------------- Cartesian Forces: Max 0.011120015 RMS 0.003245687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003310039 RMS 0.001057238 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04175 -0.00019 0.01621 0.01711 0.01739 Eigenvalues --- 0.01858 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02402 0.02424 0.02566 0.02609 Eigenvalues --- 0.02854 0.10578 0.12560 0.13774 0.14440 Eigenvalues --- 0.15077 0.15214 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15996 0.18772 0.32777 0.33017 Eigenvalues --- 0.33537 0.33756 0.33816 0.34932 0.35816 Eigenvalues --- 0.36473 0.36485 0.36639 0.43577 0.43876 Eigenvalues --- 0.45356 0.461591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10954 0.10922 0.15399 -0.03251 R6 R7 R8 R9 R10 1 -0.15294 0.03259 -0.00703 -0.00096 0.21715 R11 R12 R13 R14 R15 1 0.37513 0.15401 0.09945 0.21711 0.09958 R16 R17 R18 R19 R20 1 -0.03245 0.00076 0.00695 -0.15298 -0.37432 R21 R22 R23 R24 R25 1 -0.09923 -0.21745 0.03253 -0.09933 -0.21747 R26 R27 R28 R29 R30 1 -0.00704 -0.10955 -0.00094 -0.00003 0.10924 R31 R32 A1 A2 A3 1 0.00075 0.00695 0.01142 -0.01112 -0.00040 A4 A5 A6 A7 A8 1 0.05014 0.04779 0.01654 -0.04758 -0.05011 A9 A10 A11 A12 A13 1 -0.01624 0.05014 0.01648 0.04775 0.01142 A14 A15 A16 A17 A18 1 -0.00039 -0.01113 -0.04757 -0.05014 -0.01619 D1 D2 D3 D4 D5 1 -0.16269 0.11819 -0.16480 0.11608 0.11752 D6 D7 D8 D9 D10 1 -0.16274 0.11625 -0.16400 -0.16268 -0.16477 D11 D12 D13 D14 D15 1 0.11819 0.11611 0.11625 -0.16400 0.11754 D16 1 -0.16270 RFO step: Lambda0=1.140211367D-08 Lambda=-7.50686396D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.01560201 RMS(Int)= 0.00039123 Iteration 2 RMS(Cart)= 0.00030229 RMS(Int)= 0.00027192 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 -0.00106 -0.00106 2.03226 R2 2.61038 0.00120 0.00000 0.00025 0.00016 2.61054 R3 2.61006 0.00124 0.00000 -0.00021 -0.00030 2.60976 R4 5.26606 -0.00166 0.00000 -0.04280 -0.04288 5.22318 R5 5.37507 -0.00032 0.00000 -0.01801 -0.01771 5.35736 R6 5.26547 -0.00164 0.00000 -0.04280 -0.04288 5.22260 R7 5.37319 -0.00030 0.00000 -0.01798 -0.01768 5.35551 R8 2.03001 0.00065 0.00000 0.00080 0.00081 2.03082 R9 2.02759 0.00069 0.00000 -0.00027 -0.00027 2.02733 R10 4.90910 -0.00117 0.00000 -0.06852 -0.06853 4.84057 R11 4.15740 -0.00337 0.00000 -0.10033 -0.10041 4.05699 R12 5.26641 -0.00166 0.00000 -0.04278 -0.04286 5.22355 R13 4.74774 -0.00131 0.00000 -0.06341 -0.06357 4.68417 R14 4.90878 -0.00116 0.00000 -0.06845 -0.06846 4.84032 R15 4.74904 -0.00132 0.00000 -0.06368 -0.06383 4.68521 R16 5.37692 -0.00034 0.00000 -0.01827 -0.01797 5.35895 R17 2.02753 0.00069 0.00000 -0.00021 -0.00021 2.02732 R18 2.03006 0.00063 0.00000 0.00085 0.00085 2.03091 R19 5.26614 -0.00165 0.00000 -0.04292 -0.04300 5.22314 R20 4.15739 -0.00335 0.00000 -0.10065 -0.10074 4.05665 R21 4.74699 -0.00129 0.00000 -0.06420 -0.06435 4.68263 R22 4.90866 -0.00116 0.00000 -0.06875 -0.06877 4.83990 R23 5.37486 -0.00032 0.00000 -0.01825 -0.01795 5.35691 R24 4.74784 -0.00129 0.00000 -0.06435 -0.06450 4.68334 R25 4.90855 -0.00116 0.00000 -0.06878 -0.06879 4.83976 R26 2.03006 0.00064 0.00000 0.00079 0.00079 2.03085 R27 2.61042 0.00119 0.00000 0.00024 0.00015 2.61057 R28 2.02752 0.00070 0.00000 -0.00027 -0.00026 2.02726 R29 2.03329 0.00001 0.00000 -0.00106 -0.00106 2.03224 R30 2.61014 0.00120 0.00000 -0.00022 -0.00031 2.60983 R31 2.02754 0.00068 0.00000 -0.00022 -0.00022 2.02732 R32 2.03008 0.00062 0.00000 0.00084 0.00085 2.03092 A1 2.06121 -0.00002 0.00000 0.00282 0.00261 2.06382 A2 2.06125 -0.00002 0.00000 0.00287 0.00265 2.06390 A3 2.12889 -0.00006 0.00000 -0.01652 -0.01706 2.11183 A4 2.09484 -0.00052 0.00000 -0.01165 -0.01206 2.08277 A5 2.09029 -0.00036 0.00000 -0.00803 -0.00862 2.08167 A6 2.00712 0.00002 0.00000 -0.00310 -0.00356 2.00356 A7 2.09046 -0.00036 0.00000 -0.00800 -0.00860 2.08186 A8 2.09505 -0.00053 0.00000 -0.01166 -0.01208 2.08297 A9 2.00717 0.00003 0.00000 -0.00307 -0.00353 2.00363 A10 2.09499 -0.00054 0.00000 -0.01169 -0.01211 2.08288 A11 2.00723 0.00002 0.00000 -0.00310 -0.00357 2.00366 A12 2.09019 -0.00034 0.00000 -0.00801 -0.00861 2.08158 A13 2.06123 -0.00001 0.00000 0.00284 0.00262 2.06386 A14 2.12879 -0.00006 0.00000 -0.01653 -0.01707 2.11172 A15 2.06136 -0.00003 0.00000 0.00286 0.00264 2.06400 A16 2.09036 -0.00036 0.00000 -0.00799 -0.00859 2.08177 A17 2.09516 -0.00054 0.00000 -0.01170 -0.01211 2.08305 A18 2.00720 0.00004 0.00000 -0.00306 -0.00352 2.00367 D1 0.25147 0.00103 0.00000 0.03476 0.03458 0.28605 D2 2.92582 -0.00104 0.00000 -0.02106 -0.02092 2.90490 D3 3.11941 0.00060 0.00000 -0.01025 -0.01025 3.10916 D4 -0.48943 -0.00146 0.00000 -0.06607 -0.06575 -0.55518 D5 -2.92690 0.00104 0.00000 0.02120 0.02105 -2.90585 D6 -0.25149 -0.00103 0.00000 -0.03467 -0.03450 -0.28599 D7 0.48835 0.00147 0.00000 0.06621 0.06589 0.55425 D8 -3.11942 -0.00060 0.00000 0.01034 0.01034 -3.10908 D9 0.25124 0.00104 0.00000 0.03483 0.03466 0.28590 D10 3.11933 0.00061 0.00000 -0.01021 -0.01021 3.10912 D11 2.92600 -0.00104 0.00000 -0.02112 -0.02097 2.90503 D12 -0.48909 -0.00147 0.00000 -0.06617 -0.06585 -0.55494 D13 0.48830 0.00147 0.00000 0.06623 0.06591 0.55422 D14 -3.11937 -0.00061 0.00000 0.01031 0.01032 -3.10905 D15 -2.92680 0.00104 0.00000 0.02118 0.02103 -2.90577 D16 -0.25129 -0.00104 0.00000 -0.03474 -0.03456 -0.28585 Item Value Threshold Converged? Maximum Force 0.003365 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.051419 0.001800 NO RMS Displacement 0.015696 0.001200 NO Predicted change in Energy=-2.254770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000368 -0.002605 0.001418 2 1 0 -0.000526 -0.004808 1.076841 3 6 0 1.216316 0.027070 -0.652161 4 1 0 2.111323 -0.217616 -0.109948 5 1 0 1.253069 -0.189430 -1.702262 6 6 0 -1.167241 0.342332 -0.651775 7 1 0 -1.259053 0.143726 -1.702039 8 1 0 -2.095134 0.338906 -0.109549 9 1 0 2.423758 2.145658 -1.436413 10 6 0 1.495944 2.141851 -0.894117 11 6 0 0.328662 2.487027 -1.547360 12 1 0 1.587712 2.340740 0.156062 13 1 0 0.328887 2.489765 -2.622769 14 6 0 -0.887610 2.456920 -0.893826 15 1 0 -0.924257 2.672092 0.156545 16 1 0 -1.782932 2.701578 -1.435638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075425 0.000000 3 C 1.381437 2.114514 0.000000 4 H 2.125529 2.431803 1.074664 0.000000 5 H 2.123331 3.054341 1.072816 1.809104 0.000000 6 C 1.381026 2.114200 2.404316 3.369881 2.691504 7 H 2.123080 3.054198 2.691339 3.744964 2.534117 8 H 2.125320 2.431674 3.370070 4.243112 3.745175 9 H 3.543837 4.100989 2.561520 2.728038 2.625609 10 C 2.763987 3.276011 2.146866 2.561386 2.479305 11 C 2.950464 3.633736 2.764181 3.543885 2.835832 12 H 2.834992 2.978579 2.478755 2.624903 3.157073 13 H 3.634099 4.474206 3.276537 4.101373 2.979854 14 C 2.763679 3.275752 3.223209 4.094045 3.498463 15 H 2.834014 2.977586 3.497456 4.199545 4.047742 16 H 3.543341 4.100493 4.094181 5.044241 4.200752 6 7 8 9 10 6 C 0.000000 7 H 1.072813 0.000000 8 H 1.074712 1.809185 0.000000 9 H 4.094254 4.200165 5.044334 0.000000 10 C 3.223283 3.497892 4.094142 1.074680 0.000000 11 C 2.763967 2.834753 3.543517 2.125622 1.381455 12 H 3.498000 4.047652 4.200148 1.809145 1.072779 13 H 3.276383 2.978791 4.101018 2.431940 2.114545 14 C 2.146687 2.478314 2.561091 3.369932 2.404288 15 H 2.477944 3.155797 2.624027 3.744843 2.691174 16 H 2.561164 2.624504 2.727307 4.243264 3.370099 11 12 13 14 15 11 C 0.000000 12 H 2.123265 0.000000 13 H 1.075413 3.054300 0.000000 14 C 1.381061 2.691279 2.114281 0.000000 15 H 2.123051 2.533729 3.054210 1.072810 0.000000 16 H 2.125404 3.744991 2.431856 1.074718 1.809209 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 -1.445621 0.000015 -0.293628 2 1 0 -1.818742 0.000044 -1.302250 3 6 0 -1.042707 1.202349 0.254478 4 1 0 -1.347268 2.121672 -0.211347 5 1 0 -0.877316 1.267292 1.312477 6 6 0 -1.042960 -1.201967 0.254404 7 1 0 -0.876692 -1.266826 1.312269 8 1 0 -1.347474 -2.121440 -0.211263 9 1 0 1.347852 2.121445 0.211172 10 6 0 1.042969 1.202100 -0.254434 11 6 0 1.445819 -0.000318 0.293581 12 1 0 0.876988 1.266878 -1.312314 13 1 0 1.819441 -0.000351 1.302005 14 6 0 1.042569 -1.202187 -0.254352 15 1 0 0.875864 -1.266850 -1.312156 16 1 0 1.346927 -2.121818 0.211119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6075526 3.7390541 2.3677090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9415902446 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) = -231.616933139 A.U. after 11 cycles Convg = 0.9917D-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 0.000825325 0.004753276 0.000332470 2 1 -0.000040180 -0.000344010 0.000374534 3 6 0.003938445 0.006345736 -0.001083241 4 1 0.000825235 0.000479143 -0.000640438 5 1 0.000544343 0.000597254 -0.000495371 6 6 -0.002390478 0.007046744 -0.001201825 7 1 -0.000382093 0.000675506 -0.000481343 8 1 -0.000639926 0.000680833 -0.000660608 9 1 0.000658058 -0.000673539 0.000647437 10 6 0.002138154 -0.007174313 0.001060562 11 6 -0.000449586 -0.004828484 -0.000317227 12 1 0.000391422 -0.000687348 0.000512036 13 1 0.000045202 0.000337542 -0.000379696 14 6 -0.004124207 -0.006183834 0.001193800 15 1 -0.000552653 -0.000535612 0.000477470 16 1 -0.000787061 -0.000488895 0.000661442 ------------------------------------------------------------------- Cartesian Forces: Max 0.007174313 RMS 0.002431585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004843091 RMS 0.001657014 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04141 0.00236 0.01617 0.01717 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02188 0.02366 Eigenvalues --- 0.02432 0.02483 0.02658 0.02710 0.02724 Eigenvalues --- 0.03052 0.10189 0.12842 0.13693 0.14335 Eigenvalues --- 0.14865 0.15014 0.15322 0.15327 0.15564 Eigenvalues --- 0.15676 0.15944 0.18873 0.32625 0.32870 Eigenvalues --- 0.33407 0.33595 0.33777 0.34845 0.35773 Eigenvalues --- 0.36471 0.36485 0.36629 0.43820 0.43980 Eigenvalues --- 0.45437 0.460471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10969 0.10937 0.15560 -0.03118 R6 R7 R8 R9 R10 1 -0.15444 0.03137 -0.00679 -0.00111 0.21810 R11 R12 R13 R14 R15 1 0.37650 0.15562 0.10069 0.21806 0.10081 R16 R17 R18 R19 R20 1 -0.03111 0.00091 0.00671 -0.15448 -0.37536 R21 R22 R23 R24 R25 1 -0.10026 -0.21813 0.03131 -0.10035 -0.21816 R26 R27 R28 R29 R30 1 -0.00680 -0.10970 -0.00109 -0.00003 0.10939 R31 R32 A1 A2 A3 1 0.00090 0.00671 0.01072 -0.01045 -0.00037 A4 A5 A6 A7 A8 1 0.05367 0.05294 0.02208 -0.05269 -0.05361 A9 A10 A11 A12 A13 1 -0.02176 0.05369 0.02203 0.05291 0.01072 A14 A15 A16 A17 A18 1 -0.00036 -0.01046 -0.05269 -0.05364 -0.02171 D1 D2 D3 D4 D5 1 -0.16012 0.11638 -0.16233 0.11417 0.11565 D6 D7 D8 D9 D10 1 -0.16006 0.11411 -0.16160 -0.16011 -0.16229 D11 D12 D13 D14 D15 1 0.11638 0.11420 0.11411 -0.16159 0.11568 D16 1 -0.16002 RFO step: Lambda0=1.576357215D-08 Lambda=-5.27765241D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02233252 RMS(Int)= 0.00013862 Iteration 2 RMS(Cart)= 0.00007649 RMS(Int)= 0.00002791 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03226 0.00038 0.00000 0.00024 0.00024 2.03250 R2 2.61054 0.00465 0.00000 0.01038 0.01035 2.62088 R3 2.60976 0.00484 0.00000 0.01048 0.01045 2.62021 R4 5.22318 -0.00203 0.00000 -0.07594 -0.07591 5.14726 R5 5.35736 0.00047 0.00000 -0.03752 -0.03749 5.31987 R6 5.22260 -0.00197 0.00000 -0.07629 -0.07626 5.14634 R7 5.35551 0.00049 0.00000 -0.03774 -0.03770 5.31781 R8 2.03082 0.00109 0.00000 0.00202 0.00203 2.03285 R9 2.02733 0.00081 0.00000 0.00058 0.00057 2.02790 R10 4.84057 -0.00148 0.00000 -0.08927 -0.08929 4.75128 R11 4.05699 -0.00314 0.00000 -0.09134 -0.09142 3.96557 R12 5.22355 -0.00202 0.00000 -0.07605 -0.07602 5.14753 R13 4.68417 -0.00107 0.00000 -0.04772 -0.04772 4.63645 R14 4.84032 -0.00148 0.00000 -0.08918 -0.08919 4.75113 R15 4.68521 -0.00108 0.00000 -0.04811 -0.04811 4.63710 R16 5.35895 0.00045 0.00000 -0.03807 -0.03803 5.32091 R17 2.02732 0.00077 0.00000 0.00054 0.00053 2.02785 R18 2.03091 0.00106 0.00000 0.00200 0.00201 2.03292 R19 5.22314 -0.00198 0.00000 -0.07650 -0.07647 5.14667 R20 4.05665 -0.00311 0.00000 -0.09174 -0.09182 3.96483 R21 4.68263 -0.00101 0.00000 -0.04758 -0.04758 4.63505 R22 4.83990 -0.00149 0.00000 -0.09001 -0.09002 4.74988 R23 5.35691 0.00048 0.00000 -0.03825 -0.03821 5.31869 R24 4.68334 -0.00101 0.00000 -0.04783 -0.04783 4.63550 R25 4.83976 -0.00149 0.00000 -0.08998 -0.09000 4.74976 R26 2.03085 0.00108 0.00000 0.00201 0.00202 2.03287 R27 2.61057 0.00464 0.00000 0.01038 0.01034 2.62092 R28 2.02726 0.00083 0.00000 0.00059 0.00059 2.02784 R29 2.03224 0.00038 0.00000 0.00024 0.00024 2.03248 R30 2.60983 0.00482 0.00000 0.01047 0.01043 2.62026 R31 2.02732 0.00076 0.00000 0.00053 0.00052 2.02784 R32 2.03092 0.00105 0.00000 0.00200 0.00200 2.03293 A1 2.06382 -0.00117 0.00000 -0.00309 -0.00310 2.06072 A2 2.06390 -0.00117 0.00000 -0.00297 -0.00298 2.06092 A3 2.11183 0.00277 0.00000 0.00305 0.00304 2.11487 A4 2.08277 0.00072 0.00000 -0.00001 -0.00003 2.08274 A5 2.08167 -0.00004 0.00000 -0.00001 -0.00004 2.08163 A6 2.00356 -0.00070 0.00000 -0.00668 -0.00670 1.99686 A7 2.08186 -0.00003 0.00000 0.00006 0.00003 2.08189 A8 2.08297 0.00072 0.00000 -0.00002 -0.00005 2.08293 A9 2.00363 -0.00070 0.00000 -0.00675 -0.00677 1.99686 A10 2.08288 0.00071 0.00000 -0.00005 -0.00007 2.08281 A11 2.00366 -0.00071 0.00000 -0.00671 -0.00673 1.99693 A12 2.08158 -0.00003 0.00000 0.00001 -0.00002 2.08156 A13 2.06386 -0.00117 0.00000 -0.00309 -0.00310 2.06075 A14 2.11172 0.00278 0.00000 0.00307 0.00306 2.11478 A15 2.06400 -0.00118 0.00000 -0.00299 -0.00300 2.06100 A16 2.08177 -0.00003 0.00000 0.00008 0.00005 2.08182 A17 2.08305 0.00071 0.00000 -0.00005 -0.00007 2.08298 A18 2.00367 -0.00070 0.00000 -0.00676 -0.00678 1.99689 D1 0.28605 -0.00012 0.00000 0.00664 0.00663 0.29268 D2 2.90490 -0.00038 0.00000 -0.00936 -0.00934 2.89556 D3 3.10916 0.00117 0.00000 -0.00456 -0.00454 3.10461 D4 -0.55518 0.00091 0.00000 -0.02056 -0.02051 -0.57569 D5 -2.90585 0.00035 0.00000 0.00948 0.00947 -2.89638 D6 -0.28599 0.00011 0.00000 -0.00662 -0.00660 -0.29259 D7 0.55425 -0.00094 0.00000 0.02071 0.02066 0.57491 D8 -3.10908 -0.00118 0.00000 0.00461 0.00459 -3.10449 D9 0.28590 -0.00011 0.00000 0.00672 0.00670 0.29260 D10 3.10912 0.00118 0.00000 -0.00453 -0.00451 3.10461 D11 2.90503 -0.00038 0.00000 -0.00939 -0.00938 2.89564 D12 -0.55494 0.00091 0.00000 -0.02064 -0.02059 -0.57553 D13 0.55422 -0.00094 0.00000 0.02070 0.02065 0.57487 D14 -3.10905 -0.00118 0.00000 0.00459 0.00457 -3.10449 D15 -2.90577 0.00035 0.00000 0.00944 0.00942 -2.89635 D16 -0.28585 0.00011 0.00000 -0.00668 -0.00666 -0.29252 Item Value Threshold Converged? Maximum Force 0.004843 0.000450 NO RMS Force 0.001657 0.000300 NO Maximum Displacement 0.049219 0.001800 NO RMS Displacement 0.022367 0.001200 NO Predicted change in Energy=-1.866615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002222 0.017234 -0.008722 2 1 0 0.002795 0.020976 1.066822 3 6 0 1.225160 0.049341 -0.662109 4 1 0 2.120221 -0.194301 -0.117393 5 1 0 1.266695 -0.181215 -1.709343 6 6 0 -1.169930 0.366223 -0.662021 7 1 0 -1.269903 0.155170 -1.709393 8 1 0 -2.097702 0.363939 -0.117481 9 1 0 2.426247 2.120777 -1.428989 10 6 0 1.498687 2.118043 -0.884141 11 6 0 0.325987 2.467112 -1.537209 12 1 0 1.598803 2.329481 0.163137 13 1 0 0.325337 2.463719 -2.612746 14 6 0 -0.896427 2.434586 -0.883560 15 1 0 -0.937734 2.664050 0.163892 16 1 0 -1.791909 2.678070 -1.427735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075551 0.000000 3 C 1.386911 2.117589 0.000000 4 H 2.131308 2.435611 1.075738 0.000000 5 H 2.128470 3.057028 1.073117 1.806373 0.000000 6 C 1.386554 2.117399 2.415961 3.381701 2.708083 7 H 2.128288 3.056982 2.708015 3.761587 2.558805 8 H 2.131129 2.435628 3.381864 4.254703 3.761700 9 H 3.509693 4.063417 2.514272 2.678344 2.592744 10 C 2.723815 3.231353 2.098487 2.514189 2.453847 11 C 2.905683 3.587340 2.723955 3.509740 2.815705 12 H 2.815154 2.948403 2.453504 2.592306 3.149614 13 H 3.587566 4.428346 3.231700 4.063677 2.949232 14 C 2.723326 3.230806 3.199933 4.074092 3.493341 15 H 2.814062 2.947154 3.492434 4.195281 4.057591 16 H 3.508924 4.062503 4.074200 5.027154 4.196412 6 7 8 9 10 6 C 0.000000 7 H 1.073093 0.000000 8 H 1.075774 1.806383 0.000000 9 H 4.074210 4.195684 5.027191 0.000000 10 C 3.199958 3.492708 4.074146 1.075748 0.000000 11 C 2.723501 2.814531 3.509021 2.131373 1.386929 12 H 3.493014 4.057520 4.195980 1.806402 1.073089 13 H 3.231199 2.947921 4.062824 2.435716 2.117620 14 C 2.098097 2.453003 2.513467 3.381735 2.415942 15 H 2.452765 3.148652 2.591371 3.761487 2.707886 16 H 2.513526 2.591688 2.676841 4.254812 3.381886 11 12 13 14 15 11 C 0.000000 12 H 2.128422 0.000000 13 H 1.075542 3.057002 0.000000 14 C 1.386583 2.707914 2.117461 0.000000 15 H 2.128267 2.558507 3.056992 1.073087 0.000000 16 H 2.131190 3.761558 2.435761 1.075778 1.806402 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 -1.423093 -0.000108 -0.292194 2 1 0 -1.789792 -0.000157 -1.303303 3 6 0 -1.017742 1.208132 0.254952 4 1 0 -1.321855 2.127352 -0.213836 5 1 0 -0.866718 1.279670 1.314977 6 6 0 -1.017656 -1.207829 0.255129 7 1 0 -0.865851 -1.279135 1.315034 8 1 0 -1.321444 -2.127351 -0.213359 9 1 0 1.322144 2.127258 0.213705 10 6 0 1.017858 1.208005 -0.254929 11 6 0 1.423222 -0.000270 0.292176 12 1 0 0.866460 1.279402 -1.314883 13 1 0 1.790234 -0.000343 1.303161 14 6 0 1.017456 -1.207936 -0.255098 15 1 0 0.865368 -1.279105 -1.314965 16 1 0 1.321183 -2.127553 0.213254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686928 3.8698483 2.4094923 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8877116298 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) = -231.618421751 A.U. after 11 cycles Convg = 0.5665D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353508 0.001089928 -0.001187478 2 1 -0.000041048 -0.000258536 0.000279782 3 6 -0.000237815 0.005329067 0.001601922 4 1 -0.000229125 -0.000048718 -0.000356654 5 1 0.000131239 0.000703206 -0.000571868 6 6 0.001377409 0.005042385 0.001531070 7 1 0.000055532 0.000669264 -0.000575210 8 1 0.000232418 -0.000123803 -0.000367567 9 1 -0.000217370 0.000108727 0.000361880 10 6 -0.001629033 -0.005096575 -0.001622394 11 6 0.000051070 -0.001163622 0.001205377 12 1 -0.000040756 -0.000692278 0.000584784 13 1 0.000024251 0.000257471 -0.000283623 14 6 0.000034177 -0.005228464 -0.001543451 15 1 -0.000126348 -0.000647771 0.000574783 16 1 0.000261891 0.000059718 0.000368648 ------------------------------------------------------------------- Cartesian Forces: Max 0.005329067 RMS 0.001655110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001411068 RMS 0.000612934 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04135 0.00235 0.01615 0.01721 0.01742 Eigenvalues --- 0.01955 0.02065 0.02107 0.02192 0.02426 Eigenvalues --- 0.02440 0.02500 0.02684 0.02740 0.02876 Eigenvalues --- 0.03035 0.10127 0.12863 0.13625 0.14267 Eigenvalues --- 0.14860 0.15001 0.15316 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18926 0.32553 0.32725 Eigenvalues --- 0.33128 0.33317 0.33714 0.34786 0.35738 Eigenvalues --- 0.36463 0.36484 0.36593 0.43892 0.44211 Eigenvalues --- 0.45357 0.460041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10989 0.10956 0.15501 -0.03040 R6 R7 R8 R9 R10 1 -0.15445 0.03018 -0.00676 -0.00122 0.21819 R11 R12 R13 R14 R15 1 0.37635 0.15502 0.10051 0.21814 0.10061 R16 R17 R18 R19 R20 1 -0.03033 0.00104 0.00667 -0.15448 -0.37618 R21 R22 R23 R24 R25 1 -0.10077 -0.21902 0.03011 -0.10084 -0.21905 R26 R27 R28 R29 R30 1 -0.00677 -0.10990 -0.00121 -0.00003 0.10959 R31 R32 A1 A2 A3 1 0.00103 0.00667 0.01058 -0.01030 -0.00043 A4 A5 A6 A7 A8 1 0.05491 0.05384 0.02327 -0.05364 -0.05491 A9 A10 A11 A12 A13 1 -0.02299 0.05494 0.02322 0.05383 0.01058 A14 A15 A16 A17 A18 1 -0.00042 -0.01030 -0.05364 -0.05495 -0.02295 D1 D2 D3 D4 D5 1 -0.15939 0.11601 -0.16177 0.11363 0.11542 D6 D7 D8 D9 D10 1 -0.15950 0.11399 -0.16093 -0.15937 -0.16172 D11 D12 D13 D14 D15 1 0.11601 0.11366 0.11400 -0.16092 0.11546 D16 1 -0.15946 RFO step: Lambda0=2.430225812D-09 Lambda=-2.87469868D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.01832130 RMS(Int)= 0.00020712 Iteration 2 RMS(Cart)= 0.00017138 RMS(Int)= 0.00009824 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03250 0.00028 0.00000 0.00037 0.00037 2.03287 R2 2.62088 -0.00055 0.00000 -0.00016 -0.00019 2.62070 R3 2.62021 -0.00037 0.00000 -0.00006 -0.00009 2.62012 R4 5.14726 -0.00064 0.00000 -0.04040 -0.04046 5.10680 R5 5.31987 -0.00061 0.00000 -0.04584 -0.04571 5.27416 R6 5.14634 -0.00059 0.00000 -0.04023 -0.04029 5.10605 R7 5.31781 -0.00058 0.00000 -0.04561 -0.04548 5.27233 R8 2.03285 -0.00021 0.00000 -0.00064 -0.00063 2.03222 R9 2.02790 0.00123 0.00000 0.00301 0.00302 2.03092 R10 4.75128 -0.00028 0.00000 -0.05983 -0.05984 4.69145 R11 3.96557 -0.00141 0.00000 -0.09345 -0.09342 3.87214 R12 5.14753 -0.00064 0.00000 -0.04058 -0.04064 5.10689 R13 4.63645 -0.00123 0.00000 -0.09193 -0.09201 4.54444 R14 4.75113 -0.00027 0.00000 -0.05976 -0.05977 4.69136 R15 4.63710 -0.00124 0.00000 -0.09228 -0.09236 4.54474 R16 5.32091 -0.00062 0.00000 -0.04641 -0.04628 5.27463 R17 2.02785 0.00121 0.00000 0.00303 0.00303 2.03088 R18 2.03292 -0.00023 0.00000 -0.00068 -0.00068 2.03224 R19 5.14667 -0.00060 0.00000 -0.04037 -0.04043 5.10624 R20 3.96483 -0.00140 0.00000 -0.09324 -0.09321 3.87162 R21 4.63505 -0.00119 0.00000 -0.09172 -0.09180 4.54325 R22 4.74988 -0.00027 0.00000 -0.05950 -0.05951 4.69037 R23 5.31869 -0.00059 0.00000 -0.04607 -0.04594 5.27276 R24 4.63550 -0.00119 0.00000 -0.09200 -0.09208 4.54343 R25 4.74976 -0.00027 0.00000 -0.05940 -0.05940 4.69036 R26 2.03287 -0.00021 0.00000 -0.00065 -0.00064 2.03223 R27 2.62092 -0.00057 0.00000 -0.00017 -0.00020 2.62072 R28 2.02784 0.00124 0.00000 0.00304 0.00304 2.03089 R29 2.03248 0.00028 0.00000 0.00038 0.00038 2.03286 R30 2.62026 -0.00039 0.00000 -0.00008 -0.00011 2.62015 R31 2.02784 0.00121 0.00000 0.00303 0.00304 2.03088 R32 2.03293 -0.00024 0.00000 -0.00068 -0.00068 2.03225 A1 2.06072 0.00001 0.00000 0.00190 0.00188 2.06259 A2 2.06092 -0.00001 0.00000 0.00187 0.00185 2.06277 A3 2.11487 -0.00004 0.00000 -0.01015 -0.01032 2.10455 A4 2.08274 -0.00004 0.00000 -0.00536 -0.00550 2.07725 A5 2.08163 -0.00011 0.00000 -0.00494 -0.00516 2.07646 A6 1.99686 -0.00026 0.00000 -0.00558 -0.00574 1.99112 A7 2.08189 -0.00012 0.00000 -0.00501 -0.00523 2.07666 A8 2.08293 -0.00005 0.00000 -0.00535 -0.00549 2.07744 A9 1.99686 -0.00025 0.00000 -0.00557 -0.00573 1.99113 A10 2.08281 -0.00005 0.00000 -0.00538 -0.00552 2.07729 A11 1.99693 -0.00027 0.00000 -0.00561 -0.00577 1.99117 A12 2.08156 -0.00011 0.00000 -0.00492 -0.00514 2.07641 A13 2.06075 0.00001 0.00000 0.00189 0.00186 2.06261 A14 2.11478 -0.00004 0.00000 -0.01011 -0.01029 2.10449 A15 2.06100 -0.00001 0.00000 0.00184 0.00182 2.06281 A16 2.08182 -0.00012 0.00000 -0.00498 -0.00521 2.07661 A17 2.08298 -0.00005 0.00000 -0.00537 -0.00551 2.07747 A18 1.99689 -0.00025 0.00000 -0.00558 -0.00574 1.99115 D1 0.29268 0.00034 0.00000 0.01531 0.01524 0.30792 D2 2.89556 -0.00060 0.00000 -0.01866 -0.01860 2.87695 D3 3.10461 0.00021 0.00000 -0.00609 -0.00609 3.09853 D4 -0.57569 -0.00073 0.00000 -0.04005 -0.03993 -0.61563 D5 -2.89638 0.00057 0.00000 0.01875 0.01870 -2.87768 D6 -0.29259 -0.00035 0.00000 -0.01536 -0.01529 -0.30789 D7 0.57491 0.00070 0.00000 0.04015 0.04003 0.61493 D8 -3.10449 -0.00023 0.00000 0.00603 0.00603 -3.09846 D9 0.29260 0.00034 0.00000 0.01535 0.01528 0.30788 D10 3.10461 0.00021 0.00000 -0.00608 -0.00608 3.09853 D11 2.89564 -0.00060 0.00000 -0.01870 -0.01864 2.87701 D12 -0.57553 -0.00073 0.00000 -0.04012 -0.04000 -0.61553 D13 0.57487 0.00070 0.00000 0.04017 0.04005 0.61492 D14 -3.10449 -0.00023 0.00000 0.00603 0.00603 -3.09846 D15 -2.89635 0.00058 0.00000 0.01875 0.01869 -2.87766 D16 -0.29252 -0.00036 0.00000 -0.01539 -0.01533 -0.30785 Item Value Threshold Converged? Maximum Force 0.001411 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.048648 0.001800 NO RMS Displacement 0.018342 0.001200 NO Predicted change in Energy=-1.067455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002542 0.019471 -0.003912 2 1 0 0.001095 0.007793 1.071773 3 6 0 1.224914 0.075084 -0.656571 4 1 0 2.117812 -0.180558 -0.114474 5 1 0 1.266419 -0.158074 -1.704868 6 6 0 -1.163056 0.390970 -0.656425 7 1 0 -1.263694 0.177295 -1.704848 8 1 0 -2.091817 0.376450 -0.114475 9 1 0 2.420332 2.108092 -1.431932 10 6 0 1.491774 2.093267 -0.889656 11 6 0 0.325709 2.464787 -1.541998 12 1 0 1.592619 2.307422 0.158650 13 1 0 0.327084 2.476629 -2.617675 14 6 0 -0.896215 2.408916 -0.889137 15 1 0 -0.937509 2.641253 0.159330 16 1 0 -1.789458 2.664406 -1.430771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075749 0.000000 3 C 1.386813 2.118828 0.000000 4 H 2.127582 2.433752 1.075402 0.000000 5 H 2.126537 3.055862 1.074715 1.804087 0.000000 6 C 1.386507 2.118664 2.408772 3.374085 2.702412 7 H 2.126369 3.055822 2.702314 3.753923 2.552243 8 H 2.127438 2.433797 3.374224 4.246320 3.754040 9 H 3.499613 4.066018 2.482606 2.658032 2.557640 10 C 2.702404 3.227775 2.049050 2.482562 2.404973 11 C 2.906840 3.601943 2.702449 3.499616 2.791212 12 H 2.790965 2.941943 2.404813 2.557434 3.107697 13 H 3.602042 4.451229 3.227916 4.066124 2.942317 14 C 2.702005 3.227340 3.162285 4.048437 3.454250 15 H 2.789997 2.940857 3.453548 4.168042 4.021041 16 H 3.498981 4.065267 4.048508 5.009313 4.168922 6 7 8 9 10 6 C 0.000000 7 H 1.074698 0.000000 8 H 1.075415 1.804089 0.000000 9 H 4.048529 4.168274 5.009368 0.000000 10 C 3.162331 3.453707 4.048517 1.075408 0.000000 11 C 2.702107 2.790223 3.499058 2.127626 1.386825 12 H 3.454111 4.021018 4.168730 1.804105 1.074699 13 H 3.227537 2.941218 4.065446 2.433822 2.118848 14 C 2.048772 2.404279 2.482032 3.374109 2.408761 15 H 2.404185 3.106871 2.556703 3.753861 2.702236 16 H 2.482037 2.556808 2.656841 4.246389 3.374239 11 12 13 14 15 11 C 0.000000 12 H 2.126506 0.000000 13 H 1.075743 3.055845 0.000000 14 C 1.386524 2.702305 2.118701 0.000000 15 H 2.126353 2.552056 3.055823 1.074695 0.000000 16 H 2.127475 3.753950 2.433876 1.075419 1.804100 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 -1.426898 0.000032 -0.276236 2 1 0 -1.823205 0.000038 -1.276324 3 6 0 -0.991911 1.204592 0.255810 4 1 0 -1.313341 2.123269 -0.201579 5 1 0 -0.827121 1.276424 1.315383 6 6 0 -0.992084 -1.204180 0.255941 7 1 0 -0.826627 -1.275819 1.315407 8 1 0 -1.313417 -2.123051 -0.201159 9 1 0 1.313949 2.122956 0.201507 10 6 0 0.992243 1.204327 -0.255798 11 6 0 1.426958 -0.000352 0.276233 12 1 0 0.827297 1.276107 -1.315335 13 1 0 1.823405 -0.000450 1.276260 14 6 0 0.991714 -1.204434 -0.255930 15 1 0 0.826129 -1.275949 -1.315381 16 1 0 1.312796 -2.123433 0.201097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6052500 3.9511452 2.4427063 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 231.0594530692 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) = -231.619104028 A.U. after 10 cycles Convg = 0.6210D-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 0.000561230 0.002950438 0.000375364 2 1 -0.000012329 -0.000050133 0.000146850 3 6 0.001535545 0.001142838 -0.002218809 4 1 0.000505767 0.000159216 -0.000219465 5 1 0.000110771 -0.000104623 0.000578793 6 6 -0.001369583 0.001450625 -0.002292824 7 1 -0.000137129 -0.000110638 0.000578618 8 1 -0.000435505 0.000273260 -0.000220591 9 1 0.000441332 -0.000284168 0.000222014 10 6 0.001173837 -0.001510042 0.002206664 11 6 -0.000228597 -0.003005479 -0.000364225 12 1 0.000143210 0.000083097 -0.000571100 13 1 -0.000000690 0.000049906 -0.000149726 14 6 -0.001692410 -0.001043209 0.002285102 15 1 -0.000108055 0.000148163 -0.000578373 16 1 -0.000487392 -0.000149250 0.000221708 ------------------------------------------------------------------- Cartesian Forces: Max 0.003005479 RMS 0.001086621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002385572 RMS 0.000832450 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04109 0.00391 0.01612 0.01723 0.01741 Eigenvalues --- 0.01989 0.02067 0.02110 0.02203 0.02459 Eigenvalues --- 0.02489 0.02543 0.02748 0.02810 0.02993 Eigenvalues --- 0.03289 0.09743 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18860 0.32369 0.32612 Eigenvalues --- 0.33103 0.33326 0.33638 0.34714 0.35721 Eigenvalues --- 0.36470 0.36485 0.36659 0.43863 0.44257 Eigenvalues --- 0.45395 0.459071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10994 0.10960 0.15563 -0.02914 R6 R7 R8 R9 R10 1 -0.15489 0.02913 -0.00652 -0.00128 0.21888 R11 R12 R13 R14 R15 1 0.37767 0.15564 0.10113 0.21883 0.10121 R16 R17 R18 R19 R20 1 -0.02906 0.00109 0.00643 -0.15492 -0.37715 R21 R22 R23 R24 R25 1 -0.10109 -0.21943 0.02906 -0.10115 -0.21947 R26 R27 R28 R29 R30 1 -0.00653 -0.10995 -0.00127 -0.00003 0.10963 R31 R32 A1 A2 A3 1 0.00109 0.00643 0.01024 -0.00999 -0.00040 A4 A5 A6 A7 A8 1 0.05654 0.05685 0.02684 -0.05664 -0.05653 A9 A10 A11 A12 A13 1 -0.02654 0.05657 0.02679 0.05684 0.01024 A14 A15 A16 A17 A18 1 -0.00038 -0.00999 -0.05664 -0.05658 -0.02650 D1 D2 D3 D4 D5 1 -0.15805 0.11454 -0.16046 0.11212 0.11390 D6 D7 D8 D9 D10 1 -0.15810 0.11234 -0.15966 -0.15802 -0.16041 D11 D12 D13 D14 D15 1 0.11454 0.11216 0.11236 -0.15964 0.11394 D16 1 -0.15805 RFO step: Lambda0=2.835051464D-10 Lambda=-1.09391968D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.02464713 RMS(Int)= 0.00019340 Iteration 2 RMS(Cart)= 0.00012475 RMS(Int)= 0.00003115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00015 0.00000 0.00022 0.00022 2.03309 R2 2.62070 0.00224 0.00000 0.00664 0.00667 2.62737 R3 2.62012 0.00239 0.00000 0.00696 0.00699 2.62710 R4 5.10680 -0.00122 0.00000 -0.08834 -0.08834 5.01846 R5 5.27416 0.00034 0.00000 -0.03859 -0.03864 5.23552 R6 5.10605 -0.00118 0.00000 -0.08801 -0.08802 5.01803 R7 5.27233 0.00036 0.00000 -0.03768 -0.03772 5.23461 R8 2.03222 0.00068 0.00000 0.00171 0.00171 2.03393 R9 2.03092 -0.00082 0.00000 -0.00346 -0.00346 2.02746 R10 4.69145 -0.00071 0.00000 -0.09133 -0.09134 4.60011 R11 3.87214 -0.00098 0.00000 -0.08791 -0.08782 3.78433 R12 5.10689 -0.00122 0.00000 -0.08842 -0.08842 5.01846 R13 4.54444 0.00036 0.00000 -0.02434 -0.02433 4.52011 R14 4.69136 -0.00071 0.00000 -0.09119 -0.09120 4.60016 R15 4.54474 0.00035 0.00000 -0.02471 -0.02469 4.52005 R16 5.27463 0.00033 0.00000 -0.03912 -0.03916 5.23547 R17 2.03088 -0.00084 0.00000 -0.00346 -0.00345 2.02744 R18 2.03224 0.00067 0.00000 0.00168 0.00169 2.03393 R19 5.10624 -0.00118 0.00000 -0.08827 -0.08827 5.01797 R20 3.87162 -0.00097 0.00000 -0.08795 -0.08786 3.78375 R21 4.54325 0.00040 0.00000 -0.02398 -0.02398 4.51928 R22 4.69037 -0.00070 0.00000 -0.09074 -0.09075 4.59962 R23 5.27276 0.00035 0.00000 -0.03820 -0.03825 5.23451 R24 4.54343 0.00040 0.00000 -0.02420 -0.02419 4.51924 R25 4.69036 -0.00070 0.00000 -0.09075 -0.09076 4.59960 R26 2.03223 0.00068 0.00000 0.00170 0.00170 2.03393 R27 2.62072 0.00223 0.00000 0.00663 0.00665 2.62737 R28 2.03089 -0.00081 0.00000 -0.00344 -0.00343 2.02746 R29 2.03286 0.00015 0.00000 0.00023 0.00023 2.03309 R30 2.62015 0.00237 0.00000 0.00694 0.00696 2.62711 R31 2.03088 -0.00084 0.00000 -0.00345 -0.00344 2.02744 R32 2.03225 0.00067 0.00000 0.00167 0.00168 2.03393 A1 2.06259 -0.00047 0.00000 -0.00014 -0.00017 2.06243 A2 2.06277 -0.00048 0.00000 -0.00023 -0.00026 2.06251 A3 2.10455 0.00123 0.00000 -0.00218 -0.00216 2.10238 A4 2.07725 0.00035 0.00000 -0.00137 -0.00142 2.07583 A5 2.07646 0.00002 0.00000 -0.00141 -0.00143 2.07503 A6 1.99112 -0.00027 0.00000 -0.00548 -0.00554 1.98559 A7 2.07666 0.00001 0.00000 -0.00159 -0.00162 2.07504 A8 2.07744 0.00034 0.00000 -0.00151 -0.00156 2.07588 A9 1.99113 -0.00026 0.00000 -0.00552 -0.00558 1.98555 A10 2.07729 0.00034 0.00000 -0.00141 -0.00146 2.07583 A11 1.99117 -0.00027 0.00000 -0.00552 -0.00557 1.98559 A12 2.07641 0.00002 0.00000 -0.00137 -0.00140 2.07502 A13 2.06261 -0.00047 0.00000 -0.00016 -0.00018 2.06243 A14 2.10449 0.00123 0.00000 -0.00213 -0.00212 2.10238 A15 2.06281 -0.00049 0.00000 -0.00027 -0.00029 2.06252 A16 2.07661 0.00002 0.00000 -0.00155 -0.00158 2.07503 A17 2.07747 0.00034 0.00000 -0.00153 -0.00158 2.07589 A18 1.99115 -0.00026 0.00000 -0.00553 -0.00559 1.98556 D1 0.30792 -0.00011 0.00000 0.01051 0.01052 0.31844 D2 2.87695 -0.00002 0.00000 -0.00679 -0.00680 2.87016 D3 3.09853 0.00069 0.00000 0.00237 0.00235 3.10088 D4 -0.61563 0.00077 0.00000 -0.01493 -0.01496 -0.63058 D5 -2.87768 0.00000 0.00000 0.00725 0.00726 -2.87042 D6 -0.30789 0.00010 0.00000 -0.01076 -0.01076 -0.31865 D7 0.61493 -0.00080 0.00000 0.01538 0.01541 0.63034 D8 -3.09846 -0.00070 0.00000 -0.00264 -0.00262 -3.10107 D9 0.30788 -0.00011 0.00000 0.01054 0.01055 0.31843 D10 3.09853 0.00069 0.00000 0.00238 0.00236 3.10089 D11 2.87701 -0.00002 0.00000 -0.00685 -0.00686 2.87015 D12 -0.61553 0.00077 0.00000 -0.01502 -0.01505 -0.63058 D13 0.61492 -0.00079 0.00000 0.01536 0.01539 0.63031 D14 -3.09846 -0.00070 0.00000 -0.00265 -0.00264 -3.10110 D15 -2.87766 0.00000 0.00000 0.00722 0.00723 -2.87043 D16 -0.30785 0.00010 0.00000 -0.01080 -0.01080 -0.31865 Item Value Threshold Converged? Maximum Force 0.002386 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.073558 0.001800 NO RMS Displacement 0.024701 0.001200 NO Predicted change in Energy=-5.555568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005868 0.043949 -0.015949 2 1 0 0.006327 0.046425 1.059913 3 6 0 1.230087 0.096193 -0.672923 4 1 0 2.123785 -0.158523 -0.129913 5 1 0 1.270416 -0.156513 -1.714843 6 6 0 -1.162622 0.412758 -0.672665 7 1 0 -1.267367 0.179469 -1.714616 8 1 0 -2.091782 0.399065 -0.129605 9 1 0 2.420311 2.085189 -1.416526 10 6 0 1.491263 2.071534 -0.873271 11 6 0 0.322531 2.440203 -1.529937 12 1 0 1.596157 2.305076 0.168620 13 1 0 0.322043 2.437704 -2.605798 14 6 0 -0.901484 2.387810 -0.872881 15 1 0 -0.941687 2.640291 0.169087 16 1 0 -1.795296 2.642573 -1.415684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.390343 2.121977 0.000000 4 H 2.130623 2.437482 1.076307 0.000000 5 H 2.127324 3.055876 1.072886 1.800069 0.000000 6 C 1.390204 2.121902 2.413559 3.379558 2.707374 7 H 2.127196 3.055816 2.707274 3.758382 2.559927 8 H 2.130530 2.437492 3.379606 4.252283 3.758459 9 H 3.458006 4.014552 2.434272 2.603371 2.537022 10 C 2.655654 3.169117 2.002579 2.434300 2.391905 11 C 2.852099 3.540832 2.655657 3.458029 2.770489 12 H 2.770520 2.902322 2.391938 2.537091 3.116563 13 H 3.540812 4.388090 3.169104 4.014558 2.902270 14 C 2.655430 3.168896 3.136094 4.023440 3.449584 15 H 2.770034 2.901800 3.449350 4.161716 4.032952 16 H 3.457788 4.014276 4.023516 4.985834 4.162087 6 7 8 9 10 6 C 0.000000 7 H 1.072873 0.000000 8 H 1.076308 1.800039 0.000000 9 H 4.023401 4.161682 4.985795 0.000000 10 C 3.136061 3.449320 4.023481 1.076310 0.000000 11 C 2.655396 2.769983 3.457757 2.130628 1.390346 12 H 3.449563 4.032934 4.162056 1.800074 1.072885 13 H 3.168854 2.901734 4.014241 2.437491 2.121981 14 C 2.002276 2.391477 2.434004 3.379564 2.413559 15 H 2.391498 3.116096 2.536736 3.758369 2.707257 16 H 2.434015 2.536721 2.602928 4.252295 3.379610 11 12 13 14 15 11 C 0.000000 12 H 2.127317 0.000000 13 H 1.075864 3.055871 0.000000 14 C 1.390209 2.707357 2.121912 0.000000 15 H 2.127197 2.559887 3.055821 1.072875 0.000000 16 H 2.130539 3.758440 2.437512 1.076307 1.800043 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 -1.397842 -0.000433 -0.282253 2 1 0 -1.774826 -0.000547 -1.289908 3 6 0 -0.967917 1.206571 0.257525 4 1 0 -1.286319 2.125793 -0.203006 5 1 0 -0.830059 1.279860 1.318990 6 6 0 -0.967128 -1.206987 0.257540 7 1 0 -0.829000 -1.280066 1.318972 8 1 0 -1.285016 -2.126489 -0.202790 9 1 0 1.285199 2.126450 0.202994 10 6 0 0.967292 1.207054 -0.257536 11 6 0 1.397830 0.000278 0.282270 12 1 0 0.829438 1.280248 -1.319007 13 1 0 1.774787 0.000367 1.289933 14 6 0 0.967762 -1.206505 -0.257543 15 1 0 0.829694 -1.279639 -1.318980 16 1 0 1.286121 -2.125845 0.202783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800598 4.1006602 2.4973989 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 232.3809025971 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) = -231.619104878 A.U. after 11 cycles Convg = 0.7593D-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 -0.000308806 -0.003199176 0.000228325 2 1 -0.000016094 -0.000109151 -0.000063484 3 6 -0.000665234 -0.000188555 0.003640097 4 1 -0.000292086 -0.000633380 -0.000022669 5 1 0.000031404 0.000390717 -0.001233787 6 6 0.000480392 -0.000356725 0.003573243 7 1 0.000064962 0.000362789 -0.001239895 8 1 0.000117974 -0.000687714 -0.000020574 9 1 -0.000118783 0.000689220 0.000023678 10 6 -0.000593718 0.000355796 -0.003644313 11 6 0.000532488 0.003172680 -0.000222689 12 1 -0.000070109 -0.000387439 0.001235342 13 1 0.000012138 0.000109254 0.000062749 14 6 0.000564913 0.000217626 -0.003575054 15 1 -0.000031735 -0.000368351 0.001239016 16 1 0.000292296 0.000632409 0.000020013 ------------------------------------------------------------------- Cartesian Forces: Max 0.003644313 RMS 0.001316777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001794232 RMS 0.000824105 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04102 0.00257 0.01611 0.01728 0.01745 Eigenvalues --- 0.02012 0.02067 0.02112 0.02205 0.02467 Eigenvalues --- 0.02519 0.02566 0.02782 0.02850 0.03140 Eigenvalues --- 0.03957 0.09833 0.12999 0.13492 0.14130 Eigenvalues --- 0.14721 0.14854 0.15292 0.15322 0.15480 Eigenvalues --- 0.15618 0.15893 0.18969 0.32312 0.32426 Eigenvalues --- 0.32734 0.32916 0.33558 0.34654 0.35644 Eigenvalues --- 0.36476 0.36485 0.36707 0.43875 0.44647 Eigenvalues --- 0.45296 0.458751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00003 0.11015 -0.10983 -0.15484 0.02877 R6 R7 R8 R9 R10 1 0.15476 -0.02832 0.00654 0.00147 -0.21941 R11 R12 R13 R14 R15 1 -0.37713 -0.15484 -0.10167 -0.21935 -0.10173 R16 R17 R18 R19 R20 1 0.02868 -0.00127 -0.00646 0.15478 0.37749 R21 R22 R23 R24 R25 1 0.10214 0.22081 -0.02824 0.10218 0.22084 R26 R27 R28 R29 R30 1 0.00656 0.11016 0.00146 0.00003 -0.10986 R31 R32 A1 A2 A3 1 -0.00127 -0.00646 -0.01011 0.00983 0.00045 A4 A5 A6 A7 A8 1 -0.05823 -0.05780 -0.02802 0.05768 0.05831 A9 A10 A11 A12 A13 1 0.02784 -0.05827 -0.02798 -0.05780 -0.01011 A14 A15 A16 A17 A18 1 0.00044 0.00983 0.05768 0.05835 0.02780 D1 D2 D3 D4 D5 1 0.15709 -0.11404 0.15959 -0.11154 -0.11346 D6 D7 D8 D9 D10 1 0.15723 -0.11195 0.15874 0.15705 0.15953 D11 D12 D13 D14 D15 1 -0.11405 -0.11158 -0.11198 0.15871 -0.11352 D16 1 0.15718 RFO step: Lambda0=8.422494719D-09 Lambda=-5.00513981D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01487074 RMS(Int)= 0.00009988 Iteration 2 RMS(Cart)= 0.00008078 RMS(Int)= 0.00003804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R2 2.62737 -0.00137 0.00000 -0.00108 -0.00105 2.62632 R3 2.62710 -0.00125 0.00000 -0.00095 -0.00092 2.62618 R4 5.01846 0.00158 0.00000 0.03156 0.03152 5.04998 R5 5.23552 -0.00034 0.00000 -0.00412 -0.00413 5.23140 R6 5.01803 0.00160 0.00000 0.03161 0.03157 5.04960 R7 5.23461 -0.00033 0.00000 -0.00387 -0.00388 5.23073 R8 2.03393 -0.00067 0.00000 -0.00103 -0.00101 2.03291 R9 2.02746 0.00179 0.00000 0.00366 0.00368 2.03114 R10 4.60011 0.00097 0.00000 0.02490 0.02487 4.62498 R11 3.78433 0.00042 0.00000 0.00655 0.00674 3.79106 R12 5.01846 0.00158 0.00000 0.03152 0.03148 5.04995 R13 4.52011 -0.00105 0.00000 -0.03332 -0.03336 4.48675 R14 4.60016 0.00097 0.00000 0.02485 0.02483 4.62499 R15 4.52005 -0.00104 0.00000 -0.03333 -0.03337 4.48668 R16 5.23547 -0.00034 0.00000 -0.00418 -0.00418 5.23129 R17 2.02744 0.00178 0.00000 0.00367 0.00369 2.03112 R18 2.03393 -0.00067 0.00000 -0.00102 -0.00101 2.03292 R19 5.01797 0.00160 0.00000 0.03165 0.03161 5.04958 R20 3.78375 0.00042 0.00000 0.00696 0.00714 3.79089 R21 4.51928 -0.00102 0.00000 -0.03251 -0.03254 4.48674 R22 4.59962 0.00096 0.00000 0.02496 0.02493 4.62455 R23 5.23451 -0.00033 0.00000 -0.00387 -0.00387 5.23064 R24 4.51924 -0.00102 0.00000 -0.03253 -0.03256 4.48668 R25 4.59960 0.00096 0.00000 0.02500 0.02498 4.62458 R26 2.03393 -0.00068 0.00000 -0.00104 -0.00102 2.03291 R27 2.62737 -0.00137 0.00000 -0.00108 -0.00105 2.62632 R28 2.02746 0.00179 0.00000 0.00367 0.00369 2.03114 R29 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R30 2.62711 -0.00126 0.00000 -0.00096 -0.00093 2.62618 R31 2.02744 0.00178 0.00000 0.00367 0.00368 2.03112 R32 2.03393 -0.00067 0.00000 -0.00102 -0.00101 2.03292 A1 2.06243 0.00034 0.00000 0.00052 0.00052 2.06295 A2 2.06251 0.00033 0.00000 0.00053 0.00053 2.06303 A3 2.10238 -0.00085 0.00000 -0.00165 -0.00166 2.10073 A4 2.07583 0.00001 0.00000 0.00080 0.00078 2.07661 A5 2.07503 -0.00020 0.00000 -0.00160 -0.00161 2.07342 A6 1.98559 0.00000 0.00000 -0.00040 -0.00040 1.98519 A7 2.07504 -0.00020 0.00000 -0.00157 -0.00158 2.07346 A8 2.07588 0.00001 0.00000 0.00080 0.00079 2.07667 A9 1.98555 0.00000 0.00000 -0.00039 -0.00039 1.98516 A10 2.07583 0.00001 0.00000 0.00079 0.00078 2.07661 A11 1.98559 0.00000 0.00000 -0.00041 -0.00041 1.98519 A12 2.07502 -0.00020 0.00000 -0.00159 -0.00160 2.07341 A13 2.06243 0.00034 0.00000 0.00051 0.00052 2.06295 A14 2.10238 -0.00084 0.00000 -0.00164 -0.00165 2.10073 A15 2.06252 0.00033 0.00000 0.00051 0.00052 2.06303 A16 2.07503 -0.00020 0.00000 -0.00156 -0.00157 2.07346 A17 2.07589 0.00001 0.00000 0.00079 0.00078 2.07667 A18 1.98556 0.00000 0.00000 -0.00040 -0.00039 1.98516 D1 0.31844 0.00014 0.00000 -0.00051 -0.00049 0.31795 D2 2.87016 -0.00020 0.00000 -0.00282 -0.00284 2.86732 D3 3.10088 -0.00032 0.00000 -0.00226 -0.00225 3.09863 D4 -0.63058 -0.00066 0.00000 -0.00457 -0.00460 -0.63519 D5 -2.87042 0.00019 0.00000 0.00291 0.00293 -2.86749 D6 -0.31865 -0.00015 0.00000 0.00068 0.00066 -0.31799 D7 0.63034 0.00065 0.00000 0.00466 0.00469 0.63503 D8 -3.10107 0.00031 0.00000 0.00243 0.00242 -3.09865 D9 0.31843 0.00014 0.00000 -0.00049 -0.00046 0.31796 D10 3.10089 -0.00032 0.00000 -0.00226 -0.00225 3.09864 D11 2.87015 -0.00020 0.00000 -0.00281 -0.00283 2.86732 D12 -0.63058 -0.00066 0.00000 -0.00458 -0.00462 -0.63519 D13 0.63031 0.00065 0.00000 0.00469 0.00472 0.63503 D14 -3.10110 0.00031 0.00000 0.00245 0.00244 -3.09866 D15 -2.87043 0.00019 0.00000 0.00292 0.00294 -2.86749 D16 -0.31865 -0.00015 0.00000 0.00067 0.00065 -0.31800 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.051168 0.001800 NO RMS Displacement 0.014861 0.001200 NO Predicted change in Energy=-2.528907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004374 0.032665 -0.006172 2 1 0 0.002683 0.019352 1.069565 3 6 0 1.229011 0.095901 -0.660221 4 1 0 2.122267 -0.165001 -0.120493 5 1 0 1.269999 -0.144764 -1.706963 6 6 0 -1.161687 0.412062 -0.660140 7 1 0 -1.263850 0.190483 -1.706902 8 1 0 -2.092071 0.392333 -0.120430 9 1 0 2.420533 2.091860 -1.425956 10 6 0 1.490313 2.072102 -0.885974 11 6 0 0.324030 2.451489 -1.539705 12 1 0 1.592734 2.293845 0.160740 13 1 0 0.325563 2.464781 -2.615442 14 6 0 -0.900387 2.388227 -0.885402 15 1 0 -0.941155 2.628746 0.161372 16 1 0 -1.793808 2.649123 -1.424868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075821 0.000000 3 C 1.389789 2.121768 0.000000 4 H 2.130167 2.437798 1.075770 0.000000 5 H 2.127434 3.056490 1.074834 1.801016 0.000000 6 C 1.389717 2.121758 2.411512 3.377658 2.705362 7 H 2.127388 3.056495 2.705336 3.756175 2.555930 8 H 2.130140 2.437868 3.377696 4.251031 3.756204 9 H 3.477627 4.045852 2.447433 2.624237 2.530846 10 C 2.672334 3.201712 2.006145 2.447439 2.374248 11 C 2.881772 3.581458 2.672317 3.477619 2.768277 12 H 2.768335 2.920196 2.374286 2.530894 3.088574 13 H 3.581430 4.434372 3.201672 4.045821 2.920105 14 C 2.672136 3.201407 3.136846 4.029950 3.435342 15 H 2.767983 2.919689 3.435104 4.155602 4.009019 16 H 3.477356 4.045401 4.030020 4.995631 4.155994 6 7 8 9 10 6 C 0.000000 7 H 1.074824 0.000000 8 H 1.075775 1.800996 0.000000 9 H 4.029950 4.155579 4.995637 0.000000 10 C 3.136852 3.435088 4.030032 1.075769 0.000000 11 C 2.672125 2.767935 3.477357 2.130163 1.389789 12 H 3.435373 4.009026 4.156031 1.801015 1.074835 13 H 3.201371 2.919608 4.045378 2.437795 2.121768 14 C 2.006054 2.374246 2.447221 3.377653 2.411511 15 H 2.374280 3.088641 2.530921 3.756168 2.705333 16 H 2.447208 2.530870 2.623665 4.251024 3.377693 11 12 13 14 15 11 C 0.000000 12 H 2.127433 0.000000 13 H 1.075821 3.056490 0.000000 14 C 1.389716 2.705360 2.121757 0.000000 15 H 2.127387 2.555925 3.056494 1.074824 0.000000 16 H 2.130137 3.756200 2.437864 1.075774 1.800997 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 1.415130 -0.000030 0.271243 2 1 0 1.818398 -0.000092 1.268623 3 6 0 0.969577 1.205821 -0.256885 4 1 0 1.297526 2.125509 0.194672 5 1 0 0.806630 1.278141 -1.316832 6 6 0 0.969553 -1.205692 -0.257107 7 1 0 0.806452 -1.277789 -1.317034 8 1 0 1.297451 -2.125522 0.194209 9 1 0 -1.297667 2.125421 -0.194677 10 6 0 -0.969663 1.205758 0.256890 11 6 0 -1.415118 -0.000122 -0.271253 12 1 0 -0.806763 1.278089 1.316844 13 1 0 -1.818347 -0.000214 -1.268648 14 6 0 -0.969475 -1.205752 0.257113 15 1 0 -0.806409 -1.277836 1.317047 16 1 0 -1.297303 -2.125603 -0.194211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991375 4.0565730 2.4790555 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 232.0573971120 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) = -231.619248951 A.U. after 12 cycles Convg = 0.5104D-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 0.000161455 0.000812327 0.000146731 2 1 0.000002534 0.000059414 0.000040899 3 6 -0.000059233 -0.001198922 -0.001710831 4 1 0.000173999 -0.000074779 0.000129717 5 1 -0.000047259 -0.000630954 0.000532242 6 6 -0.000308741 -0.001169780 -0.001704838 7 1 -0.000116610 -0.000621486 0.000524998 8 1 -0.000183849 -0.000035118 0.000131793 9 1 0.000188582 0.000026526 -0.000130058 10 6 0.000253161 0.001174926 0.001710386 11 6 -0.000054845 -0.000824773 -0.000145104 12 1 0.000117666 0.000619030 -0.000532358 13 1 -0.000012799 -0.000057709 -0.000041262 14 6 0.000005870 0.001211156 0.001704205 15 1 0.000048711 0.000628246 -0.000524928 16 1 -0.000168642 0.000081897 -0.000131592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710831 RMS 0.000674295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000926967 RMS 0.000377638 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04097 0.00795 0.01610 0.01726 0.01742 Eigenvalues --- 0.02020 0.02069 0.02112 0.02209 0.02469 Eigenvalues --- 0.02541 0.02569 0.02787 0.02853 0.03155 Eigenvalues --- 0.05365 0.09606 0.13050 0.13461 0.14103 Eigenvalues --- 0.14627 0.14785 0.15217 0.15317 0.15449 Eigenvalues --- 0.15609 0.15849 0.18944 0.32250 0.32482 Eigenvalues --- 0.32946 0.33174 0.33565 0.34653 0.35681 Eigenvalues --- 0.36484 0.36487 0.37591 0.43836 0.45294 Eigenvalues --- 0.45357 0.458521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00003 0.11003 -0.10970 -0.15504 0.02869 R6 R7 R8 R9 R10 1 0.15494 -0.02820 0.00642 0.00133 -0.21899 R11 R12 R13 R14 R15 1 -0.37771 -0.15504 -0.10123 -0.21894 -0.10128 R16 R17 R18 R19 R20 1 0.02861 -0.00122 -0.00632 0.15497 0.37814 R21 R22 R23 R24 R25 1 0.10190 0.22049 -0.02813 0.10194 0.22053 R26 R27 R28 R29 R30 1 0.00644 0.11004 0.00132 0.00003 -0.10973 R31 R32 A1 A2 A3 1 -0.00122 -0.00632 -0.01009 0.00985 0.00043 A4 A5 A6 A7 A8 1 -0.05771 -0.05826 -0.02861 0.05813 0.05775 A9 A10 A11 A12 A13 1 0.02842 -0.05775 -0.02857 -0.05826 -0.01009 A14 A15 A16 A17 A18 1 0.00042 0.00985 0.05813 0.05780 0.02838 D1 D2 D3 D4 D5 1 0.15728 -0.11368 0.15983 -0.11114 -0.11308 D6 D7 D8 D9 D10 1 0.15740 -0.11160 0.15889 0.15724 0.15976 D11 D12 D13 D14 D15 1 -0.11369 -0.11118 -0.11162 0.15886 -0.11314 D16 1 0.15734 RFO step: Lambda0=3.096026907D-11 Lambda=-1.59025061D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753390 RMS(Int)= 0.00002461 Iteration 2 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000887 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R2 2.62632 0.00041 0.00000 -0.00079 -0.00079 2.62553 R3 2.62618 0.00045 0.00000 -0.00080 -0.00080 2.62539 R4 5.04998 -0.00046 0.00000 0.01036 0.01035 5.06032 R5 5.23140 0.00028 0.00000 0.01749 0.01751 5.24890 R6 5.04960 -0.00044 0.00000 0.01042 0.01041 5.06001 R7 5.23073 0.00029 0.00000 0.01750 0.01752 5.24825 R8 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R9 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02966 R10 4.62498 -0.00008 0.00000 0.02326 0.02326 4.64824 R11 3.79106 0.00021 0.00000 0.03068 0.03069 3.82176 R12 5.04995 -0.00046 0.00000 0.01042 0.01041 5.06035 R13 4.48675 0.00086 0.00000 0.03624 0.03623 4.52298 R14 4.62499 -0.00008 0.00000 0.02324 0.02325 4.64823 R15 4.48668 0.00086 0.00000 0.03632 0.03631 4.52299 R16 5.23129 0.00028 0.00000 0.01765 0.01766 5.24895 R17 2.03112 -0.00092 0.00000 -0.00148 -0.00148 2.02964 R18 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R19 5.04958 -0.00045 0.00000 0.01045 0.01044 5.06003 R20 3.79089 0.00021 0.00000 0.03054 0.03055 3.82144 R21 4.48674 0.00086 0.00000 0.03584 0.03583 4.52257 R22 4.62455 -0.00008 0.00000 0.02328 0.02328 4.64784 R23 5.23064 0.00029 0.00000 0.01762 0.01764 5.24828 R24 4.48668 0.00086 0.00000 0.03592 0.03591 4.52258 R25 4.62458 -0.00008 0.00000 0.02325 0.02325 4.64783 R26 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R27 2.62632 0.00041 0.00000 -0.00079 -0.00079 2.62553 R28 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02965 R29 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R30 2.62618 0.00045 0.00000 -0.00079 -0.00079 2.62539 R31 2.03112 -0.00092 0.00000 -0.00149 -0.00148 2.02964 R32 2.03292 0.00027 0.00000 0.00032 0.00032 2.03324 A1 2.06295 -0.00004 0.00000 -0.00026 -0.00027 2.06268 A2 2.06303 -0.00005 0.00000 -0.00028 -0.00029 2.06275 A3 2.10073 0.00016 0.00000 0.00343 0.00340 2.10413 A4 2.07661 -0.00006 0.00000 0.00030 0.00030 2.07692 A5 2.07342 0.00007 0.00000 0.00143 0.00142 2.07484 A6 1.98519 0.00005 0.00000 0.00151 0.00151 1.98669 A7 2.07346 0.00006 0.00000 0.00141 0.00140 2.07486 A8 2.07667 -0.00006 0.00000 0.00030 0.00030 2.07697 A9 1.98516 0.00006 0.00000 0.00152 0.00151 1.98668 A10 2.07661 -0.00006 0.00000 0.00031 0.00030 2.07691 A11 1.98519 0.00005 0.00000 0.00151 0.00151 1.98670 A12 2.07341 0.00007 0.00000 0.00143 0.00142 2.07483 A13 2.06295 -0.00004 0.00000 -0.00026 -0.00026 2.06268 A14 2.10073 0.00016 0.00000 0.00342 0.00339 2.10412 A15 2.06303 -0.00005 0.00000 -0.00028 -0.00028 2.06275 A16 2.07346 0.00006 0.00000 0.00141 0.00139 2.07485 A17 2.07667 -0.00006 0.00000 0.00030 0.00030 2.07697 A18 1.98516 0.00005 0.00000 0.00152 0.00152 1.98668 D1 0.31795 -0.00004 0.00000 -0.00326 -0.00326 0.31469 D2 2.86732 0.00008 0.00000 0.00311 0.00311 2.87043 D3 3.09863 0.00020 0.00000 0.00554 0.00554 3.10417 D4 -0.63519 0.00032 0.00000 0.01191 0.01192 -0.62327 D5 -2.86749 -0.00009 0.00000 -0.00314 -0.00314 -2.87063 D6 -0.31799 0.00004 0.00000 0.00320 0.00320 -0.31479 D7 0.63503 -0.00033 0.00000 -0.01194 -0.01195 0.62308 D8 -3.09865 -0.00021 0.00000 -0.00560 -0.00561 -3.10426 D9 0.31796 -0.00004 0.00000 -0.00326 -0.00326 0.31470 D10 3.09864 0.00020 0.00000 0.00554 0.00554 3.10418 D11 2.86732 0.00008 0.00000 0.00312 0.00312 2.87044 D12 -0.63519 0.00032 0.00000 0.01192 0.01192 -0.62327 D13 0.63503 -0.00033 0.00000 -0.01195 -0.01196 0.62308 D14 -3.09866 -0.00020 0.00000 -0.00560 -0.00560 -3.10427 D15 -2.86749 -0.00009 0.00000 -0.00314 -0.00315 -2.87064 D16 -0.31800 0.00004 0.00000 0.00320 0.00320 -0.31480 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.019486 0.001800 NO RMS Displacement 0.007535 0.001200 NO Predicted change in Energy=-8.045691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004435 0.032951 -0.008423 2 1 0 0.003453 0.024638 1.067415 3 6 0 1.228692 0.087374 -0.663085 4 1 0 2.121611 -0.172288 -0.121848 5 1 0 1.269065 -0.155075 -1.708631 6 6 0 -1.163601 0.403805 -0.662872 7 1 0 -1.265723 0.180378 -1.708441 8 1 0 -2.093282 0.385161 -0.121570 9 1 0 2.421792 2.099075 -1.424593 10 6 0 1.492213 2.080410 -0.883116 11 6 0 0.324014 2.451221 -1.537458 12 1 0 1.594484 2.303989 0.162411 13 1 0 0.324939 2.459547 -2.613295 14 6 0 -0.900091 2.396697 -0.882677 15 1 0 -0.940334 2.638941 0.162913 16 1 0 -1.793117 2.656382 -1.423720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075870 0.000000 3 C 1.389370 2.121267 0.000000 4 H 2.130123 2.437153 1.075949 0.000000 5 H 2.127287 3.056223 1.074048 1.801391 0.000000 6 C 1.389296 2.121244 2.413129 3.378935 2.706256 7 H 2.127227 3.056213 2.706201 3.757084 2.556888 8 H 2.130087 2.437204 3.378968 4.251596 3.757126 9 H 3.481095 4.044967 2.459741 2.635592 2.547676 10 C 2.677809 3.201121 2.022387 2.459740 2.393463 11 C 2.878907 3.574413 2.677824 3.481107 2.777625 12 H 2.777599 2.923329 2.393455 2.547669 3.107039 13 H 3.574416 4.424902 3.201139 4.044984 2.923361 14 C 2.677644 3.200924 3.148477 4.038468 3.449490 15 H 2.777252 2.922916 3.449266 4.166486 4.023760 16 H 3.480898 4.044688 4.038527 5.002134 4.166825 6 7 8 9 10 6 C 0.000000 7 H 1.074040 0.000000 8 H 1.075947 1.801374 0.000000 9 H 4.038466 4.166502 5.002126 0.000000 10 C 3.148469 3.449274 4.038514 1.075948 0.000000 11 C 2.677650 2.777269 3.480899 2.130122 1.389371 12 H 3.449467 4.023754 4.166793 1.801391 1.074046 13 H 3.200934 2.922940 4.044696 2.437159 2.121271 14 C 2.022219 2.393249 2.459525 3.378929 2.413121 15 H 2.393241 3.106827 2.547498 3.757063 2.706181 16 H 2.459530 2.547510 2.635173 4.251594 3.378963 11 12 13 14 15 11 C 0.000000 12 H 2.127282 0.000000 13 H 1.075870 3.056221 0.000000 14 C 1.389297 2.706235 2.121247 0.000000 15 H 2.127223 2.556852 3.056212 1.074039 0.000000 16 H 2.130088 3.757105 2.437211 1.075946 1.801374 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 -1.412365 -0.000106 -0.277924 2 1 0 -1.804825 -0.000150 -1.279658 3 6 0 -0.978130 1.206555 0.256641 4 1 0 -1.302800 2.125723 -0.198755 5 1 0 -0.823850 1.278512 1.317111 6 6 0 -0.977932 -1.206575 0.256721 7 1 0 -0.823466 -1.278377 1.317168 8 1 0 -1.302470 -2.125873 -0.198501 9 1 0 1.302645 2.125814 0.198742 10 6 0 0.978037 1.206619 -0.256641 11 6 0 1.412372 -0.000006 0.277927 12 1 0 0.823745 1.278549 -1.317110 13 1 0 1.804837 -0.000020 1.279659 14 6 0 0.978020 -1.206503 -0.256721 15 1 0 0.823550 -1.278303 -1.317166 16 1 0 1.302628 -2.125781 0.198491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886783 4.0301422 2.4696920 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 231.7019423093 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) = -231.619320995 A.U. after 12 cycles Convg = 0.3192D-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 0.000041043 -0.000148482 -0.000024780 2 1 0.000001921 0.000039422 -0.000012354 3 6 -0.000261049 0.000169578 0.000125148 4 1 0.000038441 0.000079296 0.000011336 5 1 0.000008361 -0.000008338 -0.000133026 6 6 0.000238806 0.000098857 0.000097496 7 1 -0.000012556 -0.000018398 -0.000136100 8 1 -0.000016653 0.000082808 0.000014574 9 1 0.000017339 -0.000086793 -0.000011285 10 6 -0.000295787 -0.000094677 -0.000127113 11 6 0.000077641 0.000130166 0.000026946 12 1 0.000011183 0.000006294 0.000133972 13 1 -0.000008279 -0.000038347 0.000012032 14 6 0.000205871 -0.000157216 -0.000098889 15 1 -0.000007940 0.000021649 0.000136734 16 1 -0.000038342 -0.000075819 -0.000014690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295787 RMS 0.000105537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198929 RMS 0.000074567 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04104 0.00901 0.01611 0.01726 0.01743 Eigenvalues --- 0.02042 0.02068 0.02112 0.02206 0.02462 Eigenvalues --- 0.02548 0.02560 0.02772 0.02839 0.03169 Eigenvalues --- 0.05367 0.09750 0.13068 0.13500 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15320 0.15479 Eigenvalues --- 0.15622 0.15875 0.19019 0.32295 0.32498 Eigenvalues --- 0.32919 0.33138 0.33629 0.34669 0.35680 Eigenvalues --- 0.36484 0.36487 0.37592 0.43864 0.45356 Eigenvalues --- 0.45422 0.458991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.11002 0.10971 0.15524 -0.02870 R6 R7 R8 R9 R10 1 -0.15431 0.02868 -0.00651 -0.00135 0.21976 R11 R12 R13 R14 R15 1 0.37786 0.15525 0.10162 0.21971 0.10168 R16 R17 R18 R19 R20 1 -0.02862 0.00122 0.00638 -0.15435 -0.37707 R21 R22 R23 R24 R25 1 -0.10162 -0.21978 0.02861 -0.10166 -0.21982 R26 R27 R28 R29 R30 1 -0.00653 -0.11003 -0.00134 -0.00003 0.10974 R31 R32 A1 A2 A3 1 0.00122 0.00638 0.01020 -0.00999 -0.00030 A4 A5 A6 A7 A8 1 0.05763 0.05768 0.02790 -0.05753 -0.05764 A9 A10 A11 A12 A13 1 -0.02769 0.05766 0.02786 0.05768 0.01020 A14 A15 A16 A17 A18 1 -0.00029 -0.00999 -0.05753 -0.05769 -0.02765 D1 D2 D3 D4 D5 1 -0.15760 0.11406 -0.15985 0.11181 0.11348 D6 D7 D8 D9 D10 1 -0.15754 0.11176 -0.15926 -0.15756 -0.15978 D11 D12 D13 D14 D15 1 0.11407 0.11184 0.11179 -0.15924 0.11354 D16 1 -0.15748 RFO step: Lambda0=2.316164871D-09 Lambda=-3.26081273D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116415 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R2 2.62553 -0.00020 0.00000 -0.00025 -0.00025 2.62528 R3 2.62539 -0.00015 0.00000 -0.00019 -0.00019 2.62520 R4 5.06032 0.00001 0.00000 -0.00144 -0.00144 5.05888 R5 5.24890 -0.00006 0.00000 -0.00086 -0.00086 5.24804 R6 5.06001 0.00002 0.00000 -0.00129 -0.00129 5.05872 R7 5.24825 -0.00005 0.00000 -0.00059 -0.00059 5.24765 R8 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R9 2.02966 0.00014 0.00000 0.00040 0.00040 2.03005 R10 4.64824 -0.00006 0.00000 -0.00489 -0.00489 4.64335 R11 3.82176 0.00000 0.00000 -0.00310 -0.00310 3.81866 R12 5.06035 0.00001 0.00000 -0.00148 -0.00148 5.05888 R13 4.52298 0.00001 0.00000 -0.00179 -0.00179 4.52118 R14 4.64823 -0.00006 0.00000 -0.00490 -0.00490 4.64334 R15 4.52299 0.00001 0.00000 -0.00180 -0.00180 4.52119 R16 5.24895 -0.00006 0.00000 -0.00090 -0.00090 5.24805 R17 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R18 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R19 5.06003 0.00002 0.00000 -0.00129 -0.00129 5.05873 R20 3.82144 0.00000 0.00000 -0.00290 -0.00290 3.81854 R21 4.52257 0.00002 0.00000 -0.00160 -0.00160 4.52097 R22 4.64784 -0.00006 0.00000 -0.00467 -0.00467 4.64317 R23 5.24828 -0.00005 0.00000 -0.00061 -0.00061 5.24767 R24 4.52258 0.00002 0.00000 -0.00161 -0.00161 4.52098 R25 4.64783 -0.00006 0.00000 -0.00466 -0.00466 4.64317 R26 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R27 2.62553 -0.00020 0.00000 -0.00025 -0.00025 2.62528 R28 2.02965 0.00015 0.00000 0.00040 0.00040 2.03005 R29 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R30 2.62539 -0.00015 0.00000 -0.00019 -0.00019 2.62520 R31 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R32 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 A1 2.06268 0.00007 0.00000 0.00017 0.00017 2.06285 A2 2.06275 0.00006 0.00000 0.00014 0.00014 2.06289 A3 2.10413 -0.00016 0.00000 -0.00115 -0.00115 2.10298 A4 2.07692 0.00000 0.00000 0.00011 0.00011 2.07702 A5 2.07484 0.00002 0.00000 0.00000 0.00000 2.07484 A6 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98665 A7 2.07486 0.00002 0.00000 -0.00001 -0.00001 2.07485 A8 2.07697 0.00000 0.00000 0.00009 0.00009 2.07706 A9 1.98668 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A10 2.07691 0.00001 0.00000 0.00011 0.00011 2.07703 A11 1.98670 -0.00002 0.00000 -0.00004 -0.00004 1.98666 A12 2.07483 0.00002 0.00000 0.00000 0.00000 2.07483 A13 2.06268 0.00007 0.00000 0.00017 0.00017 2.06285 A14 2.10412 -0.00016 0.00000 -0.00114 -0.00114 2.10298 A15 2.06275 0.00006 0.00000 0.00014 0.00014 2.06289 A16 2.07485 0.00002 0.00000 -0.00001 -0.00001 2.07485 A17 2.07697 0.00000 0.00000 0.00010 0.00010 2.07706 A18 1.98668 -0.00001 0.00000 -0.00003 -0.00003 1.98665 D1 0.31469 0.00001 0.00000 0.00069 0.00069 0.31538 D2 2.87043 0.00003 0.00000 0.00080 0.00080 2.87123 D3 3.10417 -0.00009 0.00000 -0.00191 -0.00191 3.10226 D4 -0.62327 -0.00007 0.00000 -0.00180 -0.00180 -0.62507 D5 -2.87063 -0.00003 0.00000 -0.00074 -0.00074 -2.87137 D6 -0.31479 -0.00002 0.00000 -0.00064 -0.00064 -0.31543 D7 0.62308 0.00006 0.00000 0.00185 0.00185 0.62494 D8 -3.10426 0.00008 0.00000 0.00196 0.00196 -3.10230 D9 0.31470 0.00001 0.00000 0.00068 0.00068 0.31538 D10 3.10418 -0.00009 0.00000 -0.00192 -0.00192 3.10226 D11 2.87044 0.00003 0.00000 0.00080 0.00080 2.87124 D12 -0.62327 -0.00007 0.00000 -0.00179 -0.00179 -0.62506 D13 0.62308 0.00006 0.00000 0.00185 0.00185 0.62493 D14 -3.10427 0.00008 0.00000 0.00196 0.00196 -3.10230 D15 -2.87064 -0.00003 0.00000 -0.00074 -0.00074 -2.87138 D16 -0.31480 -0.00002 0.00000 -0.00063 -0.00063 -0.31543 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.003813 0.001800 NO RMS Displacement 0.001164 0.001200 YES Predicted change in Energy=-1.628864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004424 0.032672 -0.008409 2 1 0 0.003588 0.025357 1.067421 3 6 0 1.228289 0.088226 -0.663424 4 1 0 2.121792 -0.170271 -0.122454 5 1 0 1.268577 -0.154470 -1.709133 6 6 0 -1.163022 0.404475 -0.663160 7 1 0 -1.265188 0.180743 -1.708880 8 1 0 -2.092921 0.387100 -0.122046 9 1 0 2.421452 2.097081 -1.423993 10 6 0 1.491613 2.079699 -0.882778 11 6 0 0.324079 2.451489 -1.537467 12 1 0 1.593875 2.303537 0.162913 13 1 0 0.324885 2.458810 -2.613297 14 6 0 -0.899705 2.395897 -0.882388 15 1 0 -0.939919 2.638455 0.163352 16 1 0 -1.793272 2.654404 -1.423249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389236 2.121242 0.000000 4 H 2.130127 2.437388 1.076019 0.000000 5 H 2.127338 3.056433 1.074258 1.801604 0.000000 6 C 1.389196 2.121230 2.412132 3.378269 2.705394 7 H 2.127308 3.056433 2.705358 3.756540 2.555843 8 H 2.130114 2.437425 3.378292 4.251408 3.756569 9 H 3.479610 4.042926 2.457153 2.631479 2.545566 10 C 2.677045 3.199658 2.020747 2.457149 2.392513 11 C 2.879388 3.574112 2.677043 3.479606 2.777151 12 H 2.777145 2.921858 2.392507 2.545556 3.106795 13 H 3.574113 4.424094 3.199658 4.042925 2.921866 14 C 2.676961 3.199555 3.146688 4.036355 3.448090 15 H 2.776939 2.921614 3.447949 4.164697 4.022945 16 H 3.479506 4.042775 4.036389 4.999859 4.164904 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801601 0.000000 9 H 4.036364 4.164712 4.999866 0.000000 10 C 3.146695 3.447960 4.036395 1.076019 0.000000 11 C 2.676966 2.776948 3.479513 2.130130 1.389238 12 H 3.448088 4.022947 4.164901 1.801605 1.074258 13 H 3.199562 2.921625 4.042783 2.437393 2.121244 14 C 2.020682 2.392399 2.457061 3.378271 2.412132 15 H 2.392397 3.106670 2.545479 3.756537 2.705355 16 H 2.457057 2.545478 2.631270 4.251413 3.378293 11 12 13 14 15 11 C 0.000000 12 H 2.127338 0.000000 13 H 1.075855 3.056434 0.000000 14 C 1.389197 2.705389 2.121232 0.000000 15 H 2.127307 2.555834 3.056433 1.074255 0.000000 16 H 2.130117 3.756566 2.437429 1.076020 1.801602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412658 0.000014 -0.277693 2 1 0 -1.804275 0.000011 -1.279741 3 6 0 -0.977162 1.206108 0.256775 4 1 0 -1.300569 2.125725 -0.198779 5 1 0 -0.822950 1.278002 1.317474 6 6 0 -0.977193 -1.206024 0.256824 7 1 0 -0.822859 -1.277841 1.317507 8 1 0 -1.300624 -2.125683 -0.198630 9 1 0 1.300706 2.125648 0.198775 10 6 0 0.977240 1.206050 -0.256775 11 6 0 1.412660 -0.000074 0.277695 12 1 0 0.823025 1.277948 -1.317472 13 1 0 1.804278 -0.000102 1.279742 14 6 0 0.977115 -1.206083 -0.256824 15 1 0 0.822773 -1.277885 -1.317507 16 1 0 1.300485 -2.125765 0.198626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911923 4.0329273 2.4715652 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 231.7570730289 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) = -231.619322390 A.U. after 8 cycles Convg = 0.4106D-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 0.000033755 0.000047491 -0.000015934 2 1 -0.000002813 -0.000006185 -0.000005780 3 6 0.000068537 0.000018722 0.000022744 4 1 -0.000012900 -0.000015214 -0.000027020 5 1 0.000000560 0.000004082 0.000018234 6 6 -0.000087307 0.000032243 0.000009358 7 1 -0.000001087 -0.000003199 0.000018058 8 1 0.000009655 -0.000019454 -0.000025712 9 1 -0.000008634 0.000017932 0.000026931 10 6 0.000059506 -0.000036233 -0.000022993 11 6 0.000020324 -0.000055049 0.000016896 12 1 -0.000000217 -0.000003630 -0.000018308 13 1 -0.000001042 0.000006747 0.000005626 14 6 -0.000092631 -0.000008326 -0.000009767 15 1 -0.000000399 0.000003569 -0.000018046 16 1 0.000014693 0.000016503 0.000025713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092631 RMS 0.000029539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064424 RMS 0.000022914 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04102 0.00529 0.01611 0.01725 0.01743 Eigenvalues --- 0.02068 0.02096 0.02113 0.02206 0.02464 Eigenvalues --- 0.02557 0.02584 0.02773 0.02838 0.03425 Eigenvalues --- 0.05365 0.09743 0.13090 0.13496 0.14137 Eigenvalues --- 0.14685 0.14836 0.15267 0.15320 0.15474 Eigenvalues --- 0.15619 0.15874 0.19253 0.32303 0.32501 Eigenvalues --- 0.32923 0.33133 0.33772 0.34670 0.35679 Eigenvalues --- 0.36484 0.36487 0.37590 0.43874 0.45351 Eigenvalues --- 0.45668 0.458881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.11007 0.10955 0.15539 -0.02878 R6 R7 R8 R9 R10 1 -0.15441 0.02869 -0.00643 -0.00126 0.21883 R11 R12 R13 R14 R15 1 0.37759 0.15539 0.10137 0.21877 0.10143 R16 R17 R18 R19 R20 1 -0.02870 0.00130 0.00647 -0.15443 -0.37743 R21 R22 R23 R24 R25 1 -0.10192 -0.22067 0.02862 -0.10196 -0.22069 R26 R27 R28 R29 R30 1 -0.00645 -0.11008 -0.00125 0.00000 0.10958 R31 R32 A1 A2 A3 1 0.00130 0.00647 0.01022 -0.00985 -0.00066 A4 A5 A6 A7 A8 1 0.05749 0.05779 0.02799 -0.05741 -0.05768 A9 A10 A11 A12 A13 1 -0.02757 0.05753 0.02795 0.05778 0.01022 A14 A15 A16 A17 A18 1 -0.00065 -0.00985 -0.05742 -0.05772 -0.02752 D1 D2 D3 D4 D5 1 -0.15755 0.11433 -0.16043 0.11145 0.11316 D6 D7 D8 D9 D10 1 -0.15752 0.11206 -0.15863 -0.15751 -0.16036 D11 D12 D13 D14 D15 1 0.11435 0.11150 0.11208 -0.15860 0.11321 D16 1 -0.15747 RFO step: Lambda0=1.025623093D-10 Lambda=-2.71908942D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026504 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R2 2.62528 0.00004 0.00000 0.00015 0.00015 2.62542 R3 2.62520 0.00006 0.00000 0.00019 0.00019 2.62539 R4 5.05888 -0.00002 0.00000 -0.00112 -0.00112 5.05777 R5 5.24804 0.00001 0.00000 -0.00083 -0.00083 5.24722 R6 5.05872 -0.00001 0.00000 -0.00102 -0.00102 5.05770 R7 5.24765 0.00002 0.00000 -0.00058 -0.00058 5.24707 R8 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R9 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R10 4.64335 0.00000 0.00000 -0.00062 -0.00062 4.64273 R11 3.81866 -0.00002 0.00000 -0.00149 -0.00149 3.81717 R12 5.05888 -0.00002 0.00000 -0.00110 -0.00110 5.05778 R13 4.52118 -0.00001 0.00000 -0.00110 -0.00110 4.52008 R14 4.64334 0.00000 0.00000 -0.00060 -0.00060 4.64274 R15 4.52119 -0.00001 0.00000 -0.00112 -0.00112 4.52008 R16 5.24805 0.00001 0.00000 -0.00083 -0.00083 5.24722 R17 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R18 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R19 5.05873 -0.00001 0.00000 -0.00104 -0.00104 5.05769 R20 3.81854 -0.00002 0.00000 -0.00144 -0.00144 3.81710 R21 4.52097 -0.00001 0.00000 -0.00096 -0.00096 4.52001 R22 4.64317 0.00001 0.00000 -0.00051 -0.00051 4.64266 R23 5.24767 0.00001 0.00000 -0.00060 -0.00060 5.24707 R24 4.52098 -0.00001 0.00000 -0.00097 -0.00097 4.52001 R25 4.64317 0.00000 0.00000 -0.00052 -0.00052 4.64265 R26 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R27 2.62528 0.00004 0.00000 0.00014 0.00014 2.62542 R28 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R29 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R30 2.62520 0.00006 0.00000 0.00019 0.00019 2.62539 R31 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R32 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 A1 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A2 2.06289 -0.00003 0.00000 -0.00009 -0.00009 2.06280 A3 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A4 2.07702 0.00002 0.00000 0.00002 0.00002 2.07705 A5 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A6 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A7 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A8 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07706 A9 1.98665 -0.00001 0.00000 -0.00022 -0.00022 1.98644 A10 2.07703 0.00002 0.00000 0.00002 0.00002 2.07704 A11 1.98666 -0.00001 0.00000 -0.00021 -0.00022 1.98644 A12 2.07483 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A13 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A14 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A15 2.06289 -0.00003 0.00000 -0.00009 -0.00009 2.06280 A16 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A17 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07706 A18 1.98665 -0.00001 0.00000 -0.00022 -0.00022 1.98644 D1 0.31538 0.00000 0.00000 0.00032 0.00032 0.31570 D2 2.87123 -0.00001 0.00000 -0.00044 -0.00044 2.87079 D3 3.10226 0.00003 0.00000 0.00047 0.00047 3.10273 D4 -0.62507 0.00001 0.00000 -0.00029 -0.00029 -0.62536 D5 -2.87137 0.00001 0.00000 0.00054 0.00054 -2.87083 D6 -0.31543 0.00000 0.00000 -0.00030 -0.00030 -0.31573 D7 0.62494 -0.00002 0.00000 0.00039 0.00039 0.62533 D8 -3.10230 -0.00003 0.00000 -0.00046 -0.00046 -3.10276 D9 0.31538 0.00000 0.00000 0.00032 0.00032 0.31570 D10 3.10226 0.00003 0.00000 0.00047 0.00047 3.10273 D11 2.87124 -0.00001 0.00000 -0.00045 -0.00045 2.87079 D12 -0.62506 0.00001 0.00000 -0.00030 -0.00030 -0.62536 D13 0.62493 -0.00002 0.00000 0.00039 0.00039 0.62532 D14 -3.10230 -0.00003 0.00000 -0.00046 -0.00046 -3.10276 D15 -2.87138 0.00001 0.00000 0.00054 0.00054 -2.87083 D16 -0.31543 0.00000 0.00000 -0.00031 -0.00031 -0.31573 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000781 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.358885D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,10) 2.677 -DE/DX = 0.0 ! ! R5 R(1,12) 2.7771 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,15) 2.7769 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4572 -DE/DX = 0.0 ! ! R11 R(3,10) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,11) 2.677 -DE/DX = 0.0 ! ! R13 R(3,12) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,10) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,10) 2.3925 -DE/DX = 0.0 ! ! R16 R(5,11) 2.7772 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,11) 2.677 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,11) 2.7769 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R29 R(11,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(11,14) 1.3892 -DE/DX = 0.0001 ! ! R31 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1926 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1949 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4918 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0047 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8794 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8269 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8802 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0069 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8269 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0049 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.827 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8792 -DE/DX = 0.0 ! ! A13 A(10,11,13) 118.1927 -DE/DX = 0.0 ! ! A14 A(10,11,14) 120.4916 -DE/DX = 0.0001 ! ! A15 A(13,11,14) 118.195 -DE/DX = 0.0 ! ! A16 A(11,14,15) 118.88 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.0071 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8269 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0699 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5095 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7465 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8139 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -164.5177 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -18.0727 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 35.8062 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.7489 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 18.07 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 177.7466 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 164.5099 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -35.8135 -DE/DX = 0.0 ! ! D13 D(10,11,14,15) 35.8061 -DE/DX = 0.0 ! ! D14 D(10,11,14,16) -177.7489 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -164.5178 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) -18.0727 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004424 0.032672 -0.008409 2 1 0 0.003588 0.025357 1.067421 3 6 0 1.228289 0.088226 -0.663424 4 1 0 2.121792 -0.170271 -0.122454 5 1 0 1.268577 -0.154470 -1.709133 6 6 0 -1.163022 0.404475 -0.663160 7 1 0 -1.265188 0.180743 -1.708880 8 1 0 -2.092921 0.387100 -0.122046 9 1 0 2.421452 2.097081 -1.423993 10 6 0 1.491613 2.079699 -0.882778 11 6 0 0.324079 2.451489 -1.537467 12 1 0 1.593875 2.303537 0.162913 13 1 0 0.324885 2.458810 -2.613297 14 6 0 -0.899705 2.395897 -0.882388 15 1 0 -0.939919 2.638455 0.163352 16 1 0 -1.793272 2.654404 -1.423249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389236 2.121242 0.000000 4 H 2.130127 2.437388 1.076019 0.000000 5 H 2.127338 3.056433 1.074258 1.801604 0.000000 6 C 1.389196 2.121230 2.412132 3.378269 2.705394 7 H 2.127308 3.056433 2.705358 3.756540 2.555843 8 H 2.130114 2.437425 3.378292 4.251408 3.756569 9 H 3.479610 4.042926 2.457153 2.631479 2.545566 10 C 2.677045 3.199658 2.020747 2.457149 2.392513 11 C 2.879388 3.574112 2.677043 3.479606 2.777151 12 H 2.777145 2.921858 2.392507 2.545556 3.106795 13 H 3.574113 4.424094 3.199658 4.042925 2.921866 14 C 2.676961 3.199555 3.146688 4.036355 3.448090 15 H 2.776939 2.921614 3.447949 4.164697 4.022945 16 H 3.479506 4.042775 4.036389 4.999859 4.164904 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801601 0.000000 9 H 4.036364 4.164712 4.999866 0.000000 10 C 3.146695 3.447960 4.036395 1.076019 0.000000 11 C 2.676966 2.776948 3.479513 2.130130 1.389238 12 H 3.448088 4.022947 4.164901 1.801605 1.074258 13 H 3.199562 2.921625 4.042783 2.437393 2.121244 14 C 2.020682 2.392399 2.457061 3.378271 2.412132 15 H 2.392397 3.106670 2.545479 3.756537 2.705355 16 H 2.457057 2.545478 2.631270 4.251413 3.378293 11 12 13 14 15 11 C 0.000000 12 H 2.127338 0.000000 13 H 1.075855 3.056434 0.000000 14 C 1.389197 2.705389 2.121232 0.000000 15 H 2.127307 2.555834 3.056433 1.074255 0.000000 16 H 2.130117 3.756566 2.437429 1.076020 1.801602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412658 0.000014 -0.277693 2 1 0 -1.804275 0.000011 -1.279741 3 6 0 -0.977162 1.206108 0.256775 4 1 0 -1.300569 2.125725 -0.198779 5 1 0 -0.822950 1.278002 1.317474 6 6 0 -0.977193 -1.206024 0.256824 7 1 0 -0.822859 -1.277841 1.317507 8 1 0 -1.300624 -2.125683 -0.198630 9 1 0 1.300706 2.125648 0.198775 10 6 0 0.977240 1.206050 -0.256775 11 6 0 1.412660 -0.000074 0.277695 12 1 0 0.823025 1.277948 -1.317472 13 1 0 1.804278 -0.000102 1.279742 14 6 0 0.977115 -1.206083 -0.256824 15 1 0 0.822773 -1.277885 -1.317507 16 1 0 1.300485 -2.125765 0.198626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911923 4.0329273 2.4715652 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303676 0.407697 0.438440 -0.044495 -0.049728 0.438441 2 H 0.407697 0.468710 -0.042371 -0.002378 0.002274 -0.042372 3 C 0.438440 -0.042371 5.373059 0.387643 0.397084 -0.112913 4 H -0.044495 -0.002378 0.387643 0.471787 -0.024066 0.003388 5 H -0.049728 0.002274 0.397084 -0.024066 0.474368 0.000555 6 C 0.438441 -0.042372 -0.112913 0.003388 0.000555 5.373130 7 H -0.049729 0.002274 0.000555 -0.000042 0.001855 0.397088 8 H -0.044493 -0.002378 0.003388 -0.000062 -0.000042 0.387645 9 H 0.001082 -0.000016 -0.010558 -0.000292 -0.000562 0.000187 10 C -0.055756 0.000217 0.093357 -0.010558 -0.020981 -0.018473 11 C -0.052594 0.000010 -0.055756 0.001082 -0.006379 -0.055770 12 H -0.006379 0.000397 -0.020982 -0.000562 0.000958 0.000461 13 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 14 C -0.055771 0.000216 -0.018474 0.000187 0.000460 0.093321 15 H -0.006382 0.000398 0.000461 -0.000011 -0.000005 -0.020989 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010561 7 8 9 10 11 12 1 C -0.049729 -0.044493 0.001082 -0.055756 -0.052594 -0.006379 2 H 0.002274 -0.002378 -0.000016 0.000217 0.000010 0.000397 3 C 0.000555 0.003388 -0.010558 0.093357 -0.055756 -0.020982 4 H -0.000042 -0.000062 -0.000292 -0.010558 0.001082 -0.000562 5 H 0.001855 -0.000042 -0.000562 -0.020981 -0.006379 0.000958 6 C 0.397088 0.387645 0.000187 -0.018473 -0.055770 0.000461 7 H 0.474363 -0.024064 -0.000011 0.000461 -0.006382 -0.000005 8 H -0.024064 0.471776 0.000000 0.000187 0.001082 -0.000011 9 H -0.000011 0.000000 0.471786 0.387643 -0.044494 -0.024066 10 C 0.000461 0.000187 0.387643 5.373057 0.438440 0.397083 11 C -0.006382 0.001082 -0.044494 0.438440 5.303675 -0.049728 12 H -0.000005 -0.000011 -0.024066 0.397083 -0.049728 0.474368 13 H 0.000398 -0.000016 -0.002378 -0.042370 0.407697 0.002273 14 C -0.020989 -0.010561 0.003388 -0.112912 0.438441 0.000555 15 H 0.000958 -0.000563 -0.000042 0.000555 -0.049729 0.001855 16 H -0.000563 -0.000292 -0.000062 0.003388 -0.044493 -0.000042 13 14 15 16 1 C 0.000010 -0.055771 -0.006382 0.001082 2 H 0.000004 0.000216 0.000398 -0.000016 3 C 0.000217 -0.018474 0.000461 0.000187 4 H -0.000016 0.000187 -0.000011 0.000000 5 H 0.000397 0.000460 -0.000005 -0.000011 6 C 0.000216 0.093321 -0.020989 -0.010561 7 H 0.000398 -0.020989 0.000958 -0.000563 8 H -0.000016 -0.010561 -0.000563 -0.000292 9 H -0.002378 0.003388 -0.000042 -0.000062 10 C -0.042370 -0.112912 0.000555 0.003388 11 C 0.407697 0.438441 -0.049729 -0.044493 12 H 0.002273 0.000555 0.001855 -0.000042 13 H 0.468710 -0.042372 0.002274 -0.002378 14 C -0.042372 5.373131 0.397088 0.387645 15 H 0.002274 0.397088 0.474363 -0.024064 16 H -0.002378 0.387645 -0.024064 0.471776 Mulliken atomic charges: 1 1 C -0.225100 2 H 0.207336 3 C -0.433337 4 H 0.218395 5 H 0.223823 6 C -0.433354 7 H 0.223833 8 H 0.218403 9 H 0.218396 10 C -0.433337 11 C -0.225101 12 H 0.223824 13 H 0.207336 14 C -0.433354 15 H 0.223833 16 H 0.218403 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 2 H 0.000000 3 C 0.008882 4 H 0.000000 5 H 0.000000 6 C 0.008882 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008883 11 C -0.017764 12 H 0.000000 13 H 0.000000 14 C 0.008882 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0003 XZ= 2.0259 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0003 XZ= 2.0259 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0006 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7217 YYYY= -308.1907 ZZZZ= -86.4995 XXXY= 0.0020 XXXZ= 13.2387 YYYX= 0.0007 YYYZ= -0.0004 ZZZX= 2.6559 ZZZY= -0.0001 XXYY= -111.4996 XXZZ= -73.4722 YYZZ= -68.8177 XXYZ= -0.0002 YYXZ= 4.0288 ZZXY= 0.0001 N-N= 2.317570730289D+02 E-N=-1.001854937203D+03 KE= 2.312267148697D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,3,B8,1,A7,6,D6,0 C,3,B9,1,A8,6,D7,0 C,10,B10,3,A9,1,D8,0 H,10,B11,3,A10,1,D9,0 H,11,B12,10,A11,3,D10,0 C,11,B13,10,A12,3,D11,0 H,14,B14,11,A13,10,D12,0 H,14,B15,11,A14,10,D13,0 Variables: B1=1.07585512 B2=1.38923648 B3=1.0760193 B4=1.07425848 B5=1.38919569 B6=1.07425558 B7=1.07601952 B8=2.45715251 B9=2.02074679 B10=1.38923774 B11=1.07425836 B12=1.07585481 B13=1.38919656 B14=1.07425547 B15=1.07601974 A1=118.19264683 A2=119.00472554 A3=118.87935284 A4=120.49175731 A5=118.8801503 A6=119.00693322 A7=127.33111106 A8=101.85226564 A9=101.85209815 A10=96.43566055 A11=118.19272889 A12=120.49160891 A13=118.88002619 A14=119.00705145 D1=18.06990891 D2=164.50950209 D3=-35.81386874 D4=35.80615506 D5=-177.74886634 D6=67.30782252 D7=68.45984683 D8=-54.97960305 D9=66.37189624 D10=-91.21696623 D11=68.45967371 D12=35.8060548 D13=-177.74890395 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|15-Feb-2011|0||# opt=(ts,modre dundant,noeigen) freq rhf/3-21g geom=connectivity||Title Card Required ||0,1|C,0.0044237325,0.0326720177,-0.008409193|H,0.0035884178,0.025356 65,1.0674207273|C,1.2282893674,0.0882262391,-0.6634241824|H,2.12179240 87,-0.1702705736,-0.1224535328|H,1.2685774435,-0.1544698043,-1.7091329 278|C,-1.1630217473,0.4044753496,-0.6631595239|H,-1.2651876426,0.18074 29401,-1.708879843|H,-2.0929209494,0.3871003556,-0.1220462323|H,2.4214 522191,2.0970805365,-1.4239932309|C,1.4916129786,2.0796986354,-0.88277 76954|C,0.3240793143,2.4514891073,-1.5374672955|H,1.5938754831,2.30353 69016,0.1629133867|H,0.3248849537,2.4588102245,-2.6132968927|C,-0.8997 049424,2.3958966025,-0.8823881781|H,-0.9399192363,2.6384548934,0.16335 22726|H,-1.7932720102,2.6544041724,-1.4232487952||Version=IA32W-G03Rev E.01|State=1-A|HF=-231.6193224|RMSD=4.106e-009|RMSF=2.954e-005|Thermal =0.|Dipole=-0.0000428,0.0000043,0.0000008|PG=C01 [X(C6H10)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 12:52:02 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\ytw08\comp lab module 3\chair ts\part_d.chk Charge = 0 Multiplicity = 1 C,0,0.0044237325,0.0326720177,-0.008409193 H,0,0.0035884178,0.02535665,1.0674207273 C,0,1.2282893674,0.0882262391,-0.6634241824 H,0,2.1217924087,-0.1702705736,-0.1224535328 H,0,1.2685774435,-0.1544698043,-1.7091329278 C,0,-1.1630217473,0.4044753496,-0.6631595239 H,0,-1.2651876426,0.1807429401,-1.708879843 H,0,-2.0929209494,0.3871003556,-0.1220462323 H,0,2.4214522191,2.0970805365,-1.4239932309 C,0,1.4916129786,2.0796986354,-0.8827776954 C,0,0.3240793143,2.4514891073,-1.5374672955 H,0,1.5938754831,2.3035369016,0.1629133867 H,0,0.3248849537,2.4588102245,-2.6132968927 C,0,-0.8997049424,2.3958966025,-0.8823881781 H,0,-0.9399192363,2.6384548934,0.1633522726 H,0,-1.7932720102,2.6544041724,-1.4232487952 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.677 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.7771 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.677 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.7769 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4572 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.0207 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.677 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.3925 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.4571 calculate D2E/DX2 analytically ! ! R15 R(5,10) 2.3925 calculate D2E/DX2 analytically ! ! R16 R(5,11) 2.7772 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,11) 2.677 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0207 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3924 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4571 calculate D2E/DX2 analytically ! ! R23 R(7,11) 2.7769 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.3924 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.4571 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.3892 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.0743 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.0759 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.3892 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1926 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1949 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4918 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0047 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8794 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8269 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 118.8802 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 119.0069 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8269 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 119.0049 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 113.827 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8792 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 118.1927 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 120.4916 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.195 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 118.88 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 119.0071 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8269 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0699 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5095 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7465 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.8139 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -164.5177 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -18.0727 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 35.8062 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -177.7489 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 18.07 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 177.7466 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 164.5099 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) -35.8135 calculate D2E/DX2 analytically ! ! D13 D(10,11,14,15) 35.8061 calculate D2E/DX2 analytically ! ! D14 D(10,11,14,16) -177.7489 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) -164.5178 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) -18.0727 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 0.004424 0.032672 -0.008409 2 1 0 0.003588 0.025357 1.067421 3 6 0 1.228289 0.088226 -0.663424 4 1 0 2.121792 -0.170271 -0.122454 5 1 0 1.268577 -0.154470 -1.709133 6 6 0 -1.163022 0.404475 -0.663160 7 1 0 -1.265188 0.180743 -1.708880 8 1 0 -2.092921 0.387100 -0.122046 9 1 0 2.421452 2.097081 -1.423993 10 6 0 1.491613 2.079699 -0.882778 11 6 0 0.324079 2.451489 -1.537467 12 1 0 1.593875 2.303537 0.162913 13 1 0 0.324885 2.458810 -2.613297 14 6 0 -0.899705 2.395897 -0.882388 15 1 0 -0.939919 2.638455 0.163352 16 1 0 -1.793272 2.654404 -1.423249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389236 2.121242 0.000000 4 H 2.130127 2.437388 1.076019 0.000000 5 H 2.127338 3.056433 1.074258 1.801604 0.000000 6 C 1.389196 2.121230 2.412132 3.378269 2.705394 7 H 2.127308 3.056433 2.705358 3.756540 2.555843 8 H 2.130114 2.437425 3.378292 4.251408 3.756569 9 H 3.479610 4.042926 2.457153 2.631479 2.545566 10 C 2.677045 3.199658 2.020747 2.457149 2.392513 11 C 2.879388 3.574112 2.677043 3.479606 2.777151 12 H 2.777145 2.921858 2.392507 2.545556 3.106795 13 H 3.574113 4.424094 3.199658 4.042925 2.921866 14 C 2.676961 3.199555 3.146688 4.036355 3.448090 15 H 2.776939 2.921614 3.447949 4.164697 4.022945 16 H 3.479506 4.042775 4.036389 4.999859 4.164904 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801601 0.000000 9 H 4.036364 4.164712 4.999866 0.000000 10 C 3.146695 3.447960 4.036395 1.076019 0.000000 11 C 2.676966 2.776948 3.479513 2.130130 1.389238 12 H 3.448088 4.022947 4.164901 1.801605 1.074258 13 H 3.199562 2.921625 4.042783 2.437393 2.121244 14 C 2.020682 2.392399 2.457061 3.378271 2.412132 15 H 2.392397 3.106670 2.545479 3.756537 2.705355 16 H 2.457057 2.545478 2.631270 4.251413 3.378293 11 12 13 14 15 11 C 0.000000 12 H 2.127338 0.000000 13 H 1.075855 3.056434 0.000000 14 C 1.389197 2.705389 2.121232 0.000000 15 H 2.127307 2.555834 3.056433 1.074255 0.000000 16 H 2.130117 3.756566 2.437429 1.076020 1.801602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412658 0.000014 -0.277693 2 1 0 -1.804275 0.000011 -1.279741 3 6 0 -0.977162 1.206108 0.256775 4 1 0 -1.300569 2.125725 -0.198779 5 1 0 -0.822950 1.278002 1.317474 6 6 0 -0.977193 -1.206024 0.256824 7 1 0 -0.822859 -1.277841 1.317507 8 1 0 -1.300624 -2.125683 -0.198630 9 1 0 1.300706 2.125648 0.198775 10 6 0 0.977240 1.206050 -0.256775 11 6 0 1.412660 -0.000074 0.277695 12 1 0 0.823025 1.277948 -1.317472 13 1 0 1.804278 -0.000102 1.279742 14 6 0 0.977115 -1.206083 -0.256824 15 1 0 0.822773 -1.277885 -1.317507 16 1 0 1.300485 -2.125765 0.198626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911923 4.0329273 2.4715652 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 231.7570730289 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\ytw08\comp lab module 3\chair ts\part_d.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) = -231.619322390 A.U. after 1 cycles Convg = 0.1091D-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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 7.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 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. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.37D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 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 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303676 0.407697 0.438440 -0.044495 -0.049728 0.438441 2 H 0.407697 0.468710 -0.042371 -0.002378 0.002274 -0.042372 3 C 0.438440 -0.042371 5.373059 0.387643 0.397084 -0.112913 4 H -0.044495 -0.002378 0.387643 0.471787 -0.024066 0.003388 5 H -0.049728 0.002274 0.397084 -0.024066 0.474368 0.000555 6 C 0.438441 -0.042372 -0.112913 0.003388 0.000555 5.373130 7 H -0.049729 0.002274 0.000555 -0.000042 0.001855 0.397088 8 H -0.044493 -0.002378 0.003388 -0.000062 -0.000042 0.387645 9 H 0.001082 -0.000016 -0.010558 -0.000292 -0.000562 0.000187 10 C -0.055756 0.000217 0.093357 -0.010558 -0.020981 -0.018473 11 C -0.052594 0.000010 -0.055756 0.001082 -0.006379 -0.055770 12 H -0.006379 0.000397 -0.020982 -0.000562 0.000958 0.000461 13 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 14 C -0.055771 0.000216 -0.018474 0.000187 0.000460 0.093321 15 H -0.006382 0.000398 0.000461 -0.000011 -0.000005 -0.020989 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010561 7 8 9 10 11 12 1 C -0.049729 -0.044493 0.001082 -0.055756 -0.052594 -0.006379 2 H 0.002274 -0.002378 -0.000016 0.000217 0.000010 0.000397 3 C 0.000555 0.003388 -0.010558 0.093357 -0.055756 -0.020982 4 H -0.000042 -0.000062 -0.000292 -0.010558 0.001082 -0.000562 5 H 0.001855 -0.000042 -0.000562 -0.020981 -0.006379 0.000958 6 C 0.397088 0.387645 0.000187 -0.018473 -0.055770 0.000461 7 H 0.474363 -0.024064 -0.000011 0.000461 -0.006382 -0.000005 8 H -0.024064 0.471776 0.000000 0.000187 0.001082 -0.000011 9 H -0.000011 0.000000 0.471786 0.387643 -0.044494 -0.024066 10 C 0.000461 0.000187 0.387643 5.373057 0.438440 0.397083 11 C -0.006382 0.001082 -0.044494 0.438440 5.303675 -0.049728 12 H -0.000005 -0.000011 -0.024066 0.397083 -0.049728 0.474368 13 H 0.000398 -0.000016 -0.002378 -0.042370 0.407697 0.002273 14 C -0.020989 -0.010561 0.003388 -0.112913 0.438441 0.000555 15 H 0.000958 -0.000563 -0.000042 0.000555 -0.049729 0.001855 16 H -0.000563 -0.000292 -0.000062 0.003388 -0.044493 -0.000042 13 14 15 16 1 C 0.000010 -0.055771 -0.006382 0.001082 2 H 0.000004 0.000216 0.000398 -0.000016 3 C 0.000217 -0.018474 0.000461 0.000187 4 H -0.000016 0.000187 -0.000011 0.000000 5 H 0.000397 0.000460 -0.000005 -0.000011 6 C 0.000216 0.093321 -0.020989 -0.010561 7 H 0.000398 -0.020989 0.000958 -0.000563 8 H -0.000016 -0.010561 -0.000563 -0.000292 9 H -0.002378 0.003388 -0.000042 -0.000062 10 C -0.042370 -0.112913 0.000555 0.003388 11 C 0.407697 0.438441 -0.049729 -0.044493 12 H 0.002273 0.000555 0.001855 -0.000042 13 H 0.468710 -0.042372 0.002274 -0.002378 14 C -0.042372 5.373131 0.397088 0.387645 15 H 0.002274 0.397088 0.474363 -0.024064 16 H -0.002378 0.387645 -0.024064 0.471776 Mulliken atomic charges: 1 1 C -0.225100 2 H 0.207336 3 C -0.433337 4 H 0.218395 5 H 0.223823 6 C -0.433354 7 H 0.223833 8 H 0.218403 9 H 0.218396 10 C -0.433337 11 C -0.225101 12 H 0.223824 13 H 0.207336 14 C -0.433354 15 H 0.223833 16 H 0.218403 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 2 H 0.000000 3 C 0.008882 4 H 0.000000 5 H 0.000000 6 C 0.008882 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008883 11 C -0.017764 12 H 0.000000 13 H 0.000000 14 C 0.008882 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212338 2 H 0.027470 3 C 0.084158 4 H 0.017966 5 H -0.009693 6 C 0.084146 7 H -0.009687 8 H 0.017978 9 H 0.017967 10 C 0.084160 11 C -0.212338 12 H -0.009693 13 H 0.027470 14 C 0.084143 15 H -0.009687 16 H 0.017979 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184868 2 H 0.000000 3 C 0.092430 4 H 0.000000 5 H 0.000000 6 C 0.092437 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092433 11 C -0.184868 12 H 0.000000 13 H 0.000000 14 C 0.092435 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0003 XZ= 2.0259 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0003 XZ= 2.0259 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0006 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7217 YYYY= -308.1907 ZZZZ= -86.4995 XXXY= 0.0020 XXXZ= 13.2387 YYYX= 0.0007 YYYZ= -0.0004 ZZZX= 2.6559 ZZZY= -0.0001 XXYY= -111.4996 XXZZ= -73.4722 YYZZ= -68.8177 XXYZ= -0.0002 YYXZ= 4.0288 ZZXY= 0.0001 N-N= 2.317570730289D+02 E-N=-1.001854937734D+03 KE= 2.312267150354D+02 Exact polarizability: 64.161 0.000 70.940 5.797 0.000 49.768 Approx polarizability: 63.867 0.000 69.192 7.395 0.000 45.881 Full mass-weighted force constant matrix: Low frequencies --- -817.7588 -4.0594 -2.8265 -0.0001 0.0005 0.0005 Low frequencies --- 5.8253 209.5284 395.8802 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0398470 2.5556363 0.4524094 Diagonal vibrational hyperpolarizability: 0.0001633 0.0076754 -0.0000227 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 -- -817.7588 209.5284 395.8802 Red. masses -- 9.8866 2.2194 6.7644 Frc consts -- 3.8954 0.0574 0.6246 IR Inten -- 5.8464 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9382 Depolar (P) -- 0.2831 0.7392 0.3828 Depolar (U) -- 0.4413 0.8501 0.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 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 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 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 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 10 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 11 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 12 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 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 -- 419.1688 422.1405 497.2013 Red. masses -- 4.3761 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3690 0.0000 Raman Activ -- 17.2311 0.0000 3.8806 Depolar (P) -- 0.7500 0.7499 0.5429 Depolar (U) -- 0.8571 0.8571 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 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 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 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 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 10 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 11 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 12 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 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 -- 528.1347 574.6891 876.2678 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2872 0.0000 171.5912 Raman Activ -- 0.0000 36.1902 0.0000 Depolar (P) -- 0.7462 0.7495 0.7242 Depolar (U) -- 0.8546 0.8568 0.8400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 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 -0.36 -0.03 0.11 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 9 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 10 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 11 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 12 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 10 11 12 A A A Frequencies -- 876.7711 905.3108 909.7462 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0000 30.1384 0.0000 Raman Activ -- 9.7584 0.0000 0.7396 Depolar (P) -- 0.7221 0.5392 0.7500 Depolar (U) -- 0.8386 0.7007 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 5 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 6 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 8 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 9 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 10 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 11 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 12 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 15 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 16 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1940 1087.3474 1097.2643 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5004 0.0000 38.4791 Raman Activ -- 0.0000 36.3427 0.0000 Depolar (P) -- 0.2208 0.1283 0.7170 Depolar (U) -- 0.3618 0.2275 0.8352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 4 1 0.02 -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 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 7 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 8 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 9 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 10 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 11 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 12 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 16 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.5123 1135.4936 1137.3095 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7820 IR Inten -- 0.0001 4.2563 2.7711 Raman Activ -- 3.5533 0.0000 0.0000 Depolar (P) -- 0.7500 0.7498 0.0975 Depolar (U) -- 0.8571 0.8570 0.1777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 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 -0.26 -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 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 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 -0.10 -0.24 0.12 -0.06 9 1 0.26 -0.16 0.10 -0.31 0.26 -0.10 -0.24 0.12 -0.06 10 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 11 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 12 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 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 -0.26 -0.10 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1165.0238 1221.9494 1247.3391 Red. masses -- 1.2572 1.1709 1.2331 Frc consts -- 1.0054 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9490 12.5540 7.7241 Depolar (P) -- 0.6640 0.0857 0.7500 Depolar (U) -- 0.7981 0.1579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 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 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 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 0.06 0.09 9 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 10 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 11 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 12 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 13 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 15 1 -0.16 0.00 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 -- 1267.1054 1367.9022 1391.6117 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2079 2.9317 0.0000 Raman Activ -- 0.0000 0.0000 23.8774 Depolar (P) -- 0.7500 0.3230 0.2105 Depolar (U) -- 0.8571 0.4883 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 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 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 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 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 10 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 11 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 12 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 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 -- 1411.9082 1414.4682 1575.2743 Red. masses -- 1.3652 1.9617 1.4006 Frc consts -- 1.6035 2.3124 2.0478 IR Inten -- 0.0001 1.1763 4.9144 Raman Activ -- 26.1130 0.0029 0.0000 Depolar (P) -- 0.7500 0.7500 0.2162 Depolar (U) -- 0.8571 0.8571 0.3555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 -0.05 -0.05 -0.04 -0.03 -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 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.07 -0.19 0.04 -0.12 0.38 -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 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 10 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 11 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 12 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 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 -- 1605.9766 1677.7409 1679.4859 Red. masses -- 1.2439 1.4327 1.2234 Frc consts -- 1.8902 2.3760 2.0331 IR Inten -- 0.0000 0.1986 11.5100 Raman Activ -- 18.3176 0.0004 0.0000 Depolar (P) -- 0.7500 0.7497 0.7478 Depolar (U) -- 0.8571 0.8569 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 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 -0.08 -0.29 -0.07 -0.15 -0.32 5 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 9 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 10 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 11 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 12 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7303 1732.1122 3298.9785 Red. masses -- 1.2188 2.5188 1.0604 Frc consts -- 2.0284 4.4524 6.7995 IR Inten -- 0.0000 0.0000 18.9852 Raman Activ -- 18.7555 3.3455 0.0035 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 2 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 3 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 4 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.11 0.32 -0.17 5 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.26 6 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 0.03 -0.01 7 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.25 8 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.11 -0.32 -0.16 9 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.11 -0.32 -0.17 10 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 11 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 12 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.26 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 14 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 -0.03 -0.01 15 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.04 0.01 0.25 16 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.16 34 35 36 A A A Frequencies -- 3299.4451 3303.8065 3305.8161 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0013 0.0002 42.2000 Raman Activ -- 48.7025 150.1080 0.0005 Depolar (P) -- 0.7500 0.2654 0.4721 Depolar (U) -- 0.8571 0.4195 0.6414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 4 1 0.11 -0.32 0.17 0.10 -0.30 0.15 -0.11 0.31 -0.16 5 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 8 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 9 1 0.11 0.32 0.17 -0.10 -0.30 -0.15 0.11 0.31 0.16 10 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 11 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 12 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 13 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.05 0.01 0.32 0.04 0.01 0.23 0.06 0.02 0.33 16 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8163 3319.3768 3372.3028 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5556 0.0000 6.2264 Raman Activ -- 0.0001 319.1457 0.0001 Depolar (P) -- 0.1447 0.1424 0.5583 Depolar (U) -- 0.2529 0.2493 0.7165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 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 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 8 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 9 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 10 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 11 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 12 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.21 0.04 0.01 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 -- 3377.9441 3378.2951 3382.8267 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4880 7.4986 IR Inten -- 0.0000 0.0000 43.3179 Raman Activ -- 124.6613 93.1524 0.0001 Depolar (P) -- 0.6440 0.7500 0.7491 Depolar (U) -- 0.7835 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 1 0.09 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 5 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 8 1 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 9 1 -0.09 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 10 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.06 0.03 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 16 1 -0.09 0.28 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -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 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 393.08770 447.50155 730.20174 X 0.99990 0.00002 0.01382 Y -0.00002 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19355 0.11862 Rotational constants (GHZ): 4.59119 4.03293 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.3 (Joules/Mol) 95.77158 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.58 603.09 607.37 715.36 (Kelvin) 759.87 826.85 1260.75 1261.48 1302.54 1308.92 1466.39 1564.45 1578.72 1593.46 1633.72 1636.33 1676.21 1758.11 1794.64 1823.08 1968.10 2002.22 2031.42 2035.10 2266.47 2310.64 2413.89 2416.40 2418.19 2492.12 4746.49 4747.16 4753.43 4756.33 4772.15 4775.84 4851.99 4860.10 4860.61 4867.13 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 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 0.814375D-57 -57.089176 -131.452685 Total V=0 0.129360D+14 13.111800 30.191036 Vib (Bot) 0.217179D-69 -69.663183 -160.405406 Vib (Bot) 1 0.948100D+00 -0.023146 -0.053296 Vib (Bot) 2 0.451582D+00 -0.345264 -0.794999 Vib (Bot) 3 0.419165D+00 -0.377615 -0.869491 Vib (Bot) 4 0.415269D+00 -0.381671 -0.878829 Vib (Bot) 5 0.331377D+00 -0.479678 -1.104500 Vib (Bot) 6 0.303344D+00 -0.518064 -1.192887 Vib (Bot) 7 0.266565D+00 -0.574197 -1.322138 Vib (V=0) 0.344979D+01 0.537793 1.238314 Vib (V=0) 1 0.157186D+01 0.196415 0.452262 Vib (V=0) 2 0.117374D+01 0.069572 0.160195 Vib (V=0) 3 0.115246D+01 0.061624 0.141896 Vib (V=0) 4 0.114996D+01 0.060683 0.139727 Vib (V=0) 5 0.109984D+01 0.041330 0.095167 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 Vib (V=0) 7 0.106662D+01 0.028009 0.064494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108210 11.762088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033745 0.000047493 -0.000015936 2 1 -0.000002813 -0.000006187 -0.000005779 3 6 0.000068545 0.000018738 0.000022739 4 1 -0.000012901 -0.000015215 -0.000027020 5 1 0.000000560 0.000004082 0.000018233 6 6 -0.000087305 0.000032238 0.000009360 7 1 -0.000001086 -0.000003196 0.000018057 8 1 0.000009656 -0.000019454 -0.000025712 9 1 -0.000008635 0.000017934 0.000026930 10 6 0.000059511 -0.000036250 -0.000022987 11 6 0.000020312 -0.000055048 0.000016898 12 1 -0.000000218 -0.000003630 -0.000018306 13 1 -0.000001041 0.000006748 0.000005624 14 6 -0.000092627 -0.000008322 -0.000009769 15 1 -0.000000398 0.000003566 -0.000018045 16 1 0.000014694 0.000016502 0.000025712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092627 RMS 0.000029539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064420 RMS 0.000022914 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 --- -0.04725 0.00876 0.01064 0.01342 0.01373 Eigenvalues --- 0.01683 0.02141 0.02461 0.02620 0.03175 Eigenvalues --- 0.03309 0.03568 0.04129 0.04641 0.04709 Eigenvalues --- 0.05280 0.08262 0.11808 0.12126 0.12430 Eigenvalues --- 0.12505 0.12597 0.13009 0.13502 0.15931 Eigenvalues --- 0.16007 0.18257 0.22095 0.31875 0.35356 Eigenvalues --- 0.35762 0.36306 0.36449 0.37510 0.38643 Eigenvalues --- 0.39097 0.39277 0.39702 0.40338 0.48200 Eigenvalues --- 0.50265 0.513031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.13946 0.13943 0.13743 -0.05202 R6 R7 R8 R9 R10 1 -0.13745 0.05201 -0.01564 -0.01127 0.19670 R11 R12 R13 R14 R15 1 0.37805 0.13743 0.09500 0.19670 0.09501 R16 R17 R18 R19 R20 1 -0.05202 0.01126 0.01564 -0.13745 -0.37804 R21 R22 R23 R24 R25 1 -0.09498 -0.19668 0.05201 -0.09498 -0.19668 R26 R27 R28 R29 R30 1 -0.01564 -0.13946 -0.01127 0.00000 0.13943 R31 R32 A1 A2 A3 1 0.01126 0.01563 0.02053 -0.02054 0.00000 A4 A5 A6 A7 A8 1 0.06342 0.06773 0.01759 -0.06772 -0.06341 A9 A10 A11 A12 A13 1 -0.01758 0.06342 0.01759 0.06773 0.02053 A14 A15 A16 A17 A18 1 0.00000 -0.02054 -0.06772 -0.06342 -0.01758 D1 D2 D3 D4 D5 1 -0.16214 0.11639 -0.16622 0.11230 0.11637 D6 D7 D8 D9 D10 1 -0.16216 0.11230 -0.16623 -0.16214 -0.16622 D11 D12 D13 D14 D15 1 0.11639 0.11230 0.11230 -0.16623 0.11637 D16 1 -0.16216 Angle between quadratic step and forces= 61.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017038 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62528 0.00004 0.00000 0.00006 0.00006 2.62534 R3 2.62520 0.00006 0.00000 0.00014 0.00014 2.62534 R4 5.05888 -0.00002 0.00000 -0.00054 -0.00054 5.05834 R5 5.24804 0.00001 0.00000 -0.00051 -0.00051 5.24753 R6 5.05872 -0.00001 0.00000 -0.00038 -0.00038 5.05834 R7 5.24765 0.00002 0.00000 -0.00012 -0.00012 5.24753 R8 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R9 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R10 4.64335 0.00000 0.00000 -0.00004 -0.00004 4.64331 R11 3.81866 -0.00002 0.00000 -0.00060 -0.00060 3.81806 R12 5.05888 -0.00002 0.00000 -0.00053 -0.00053 5.05834 R13 4.52118 -0.00001 0.00000 -0.00048 -0.00048 4.52070 R14 4.64334 0.00000 0.00000 -0.00003 -0.00003 4.64331 R15 4.52119 -0.00001 0.00000 -0.00049 -0.00049 4.52070 R16 5.24805 0.00001 0.00000 -0.00052 -0.00052 5.24753 R17 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R18 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R19 5.05873 -0.00001 0.00000 -0.00039 -0.00039 5.05834 R20 3.81854 -0.00002 0.00000 -0.00047 -0.00047 3.81806 R21 4.52097 -0.00001 0.00000 -0.00027 -0.00027 4.52070 R22 4.64317 0.00001 0.00000 0.00014 0.00014 4.64331 R23 5.24767 0.00001 0.00000 -0.00014 -0.00014 5.24753 R24 4.52098 -0.00001 0.00000 -0.00028 -0.00028 4.52070 R25 4.64317 0.00000 0.00000 0.00014 0.00014 4.64331 R26 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R27 2.62528 0.00004 0.00000 0.00006 0.00006 2.62534 R28 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R29 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R30 2.62520 0.00006 0.00000 0.00014 0.00014 2.62534 R31 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R32 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 A1 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A2 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A3 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 A4 2.07702 0.00002 0.00000 0.00005 0.00005 2.07707 A5 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A6 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A7 2.07485 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A8 2.07706 0.00002 0.00000 0.00001 0.00001 2.07707 A9 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 2.07703 0.00002 0.00000 0.00005 0.00005 2.07707 A11 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A12 2.07483 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A13 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A14 2.10298 0.00006 0.00000 0.00017 0.00017 2.10314 A15 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A16 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A17 2.07706 0.00002 0.00000 0.00001 0.00001 2.07707 A18 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 0.31538 0.00000 0.00000 0.00019 0.00019 0.31556 D2 2.87123 -0.00001 0.00000 -0.00020 -0.00020 2.87103 D3 3.10226 0.00003 0.00000 0.00042 0.00042 3.10268 D4 -0.62507 0.00001 0.00000 0.00004 0.00004 -0.62503 D5 -2.87137 0.00001 0.00000 0.00034 0.00034 -2.87103 D6 -0.31543 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D7 0.62494 -0.00002 0.00000 0.00010 0.00010 0.62503 D8 -3.10230 -0.00003 0.00000 -0.00038 -0.00038 -3.10268 D9 0.31538 0.00000 0.00000 0.00018 0.00018 0.31556 D10 3.10226 0.00003 0.00000 0.00042 0.00042 3.10268 D11 2.87124 -0.00001 0.00000 -0.00020 -0.00020 2.87103 D12 -0.62506 0.00001 0.00000 0.00003 0.00003 -0.62503 D13 0.62493 -0.00002 0.00000 0.00010 0.00010 0.62503 D14 -3.10230 -0.00003 0.00000 -0.00038 -0.00038 -3.10268 D15 -2.87138 0.00001 0.00000 0.00034 0.00034 -2.87103 D16 -0.31543 0.00000 0.00000 -0.00014 -0.00014 -0.31556 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-8.775135D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,10) 2.677 -DE/DX = 0.0 ! ! R5 R(1,12) 2.7771 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,15) 2.7769 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4572 -DE/DX = 0.0 ! ! R11 R(3,10) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,11) 2.677 -DE/DX = 0.0 ! ! R13 R(3,12) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,10) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,10) 2.3925 -DE/DX = 0.0 ! ! R16 R(5,11) 2.7772 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,11) 2.677 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,11) 2.7769 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R29 R(11,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(11,14) 1.3892 -DE/DX = 0.0001 ! ! R31 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1926 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1949 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4918 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0047 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8794 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8269 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8802 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0069 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8269 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0049 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.827 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8792 -DE/DX = 0.0 ! ! A13 A(10,11,13) 118.1927 -DE/DX = 0.0 ! ! A14 A(10,11,14) 120.4916 -DE/DX = 0.0001 ! ! A15 A(13,11,14) 118.195 -DE/DX = 0.0 ! ! A16 A(11,14,15) 118.88 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.0071 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8269 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0699 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5095 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7465 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8139 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -164.5177 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -18.0727 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 35.8062 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.7489 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 18.07 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 177.7466 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 164.5099 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -35.8135 -DE/DX = 0.0 ! ! D13 D(10,11,14,15) 35.8061 -DE/DX = 0.0 ! ! D14 D(10,11,14,16) -177.7489 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -164.5178 -DE/DX = 0.0 ! ! 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00008730,-0.00003224,-0.00000936,0.00000109,0.00000320,-0.00001806,-0. 00000966,0.00001945,0.00002571,0.00000863,-0.00001793,-0.00002693,-0.0 0005951,0.00003625,0.00002299,-0.00002031,0.00005505,-0.00001690,0.000 00022,0.00000363,0.00001831,0.00000104,-0.00000675,-0.00000562,0.00009 263,0.00000832,0.00000977,0.00000040,-0.00000357,0.00001805,-0.0000146 9,-0.00001650,-0.00002571|||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 12:52:50 2011.