Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /home/scan-user-1/run/14197/Gau-13061.inp -scrdir=/home/scan-user-1/run/14197/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 13062. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G03RevE.01 11-Sep-2007 19-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2371920.cx1/rwf --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 H 6 B8 4 A7 1 D6 0 C 6 B9 4 A8 1 D7 0 H 10 B10 6 A9 4 D8 0 C 10 B11 6 A10 4 D9 0 H 12 B12 10 A11 6 D10 0 C 12 B13 10 A12 6 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07429 B2 1.07595 B3 1.38933 B4 1.07586 B5 1.38926 B6 1.07427 B7 1.07596 B8 2.45745 B9 2.02064 B10 1.07429 B11 1.3893 B12 1.07586 B13 1.38936 B14 1.07429 B15 1.07594 A1 113.80348 A2 118.87982 A3 118.18619 A4 120.50848 A5 118.8808 A6 119.015 A7 127.32818 A8 101.8562 A9 96.41564 A10 101.85606 A11 118.18449 A12 120.50757 A13 118.87583 A14 119.01384 D1 -148.07836 D2 164.50811 D3 -35.8135 D4 35.80107 D5 -177.7788 D6 -67.30084 D7 -68.44684 D8 -66.37936 D9 54.96473 D10 91.21968 D11 -68.44909 D12 -35.81095 D13 177.77462 The following ModRedundant input section has been read: B 6 10 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.3893 estimate D2E/DX2 ! ! R4 R(1,14) 2.0207 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,15) 2.3923 estimate D2E/DX2 ! ! R6 R(1,16) 2.4575 estimate D2E/DX2 ! ! R7 R(2,14) 2.3922 estimate D2E/DX2 ! ! R8 R(3,14) 2.4574 estimate D2E/DX2 ! ! R9 R(4,5) 1.0759 estimate D2E/DX2 ! ! R10 R(4,6) 1.3893 estimate D2E/DX2 ! ! R11 R(6,7) 1.0743 estimate D2E/DX2 ! ! R12 R(6,8) 1.076 estimate D2E/DX2 ! ! R13 R(6,9) 2.4575 estimate D2E/DX2 ! ! R14 R(6,10) 2.0206 calc D2E/DXDY, step= 0.0026 ! ! R15 R(6,11) 2.3921 estimate D2E/DX2 ! ! R16 R(7,10) 2.392 estimate D2E/DX2 ! ! R17 R(8,10) 2.4575 estimate D2E/DX2 ! ! R18 R(9,10) 1.076 estimate D2E/DX2 ! ! R19 R(10,11) 1.0743 estimate D2E/DX2 ! ! R20 R(10,12) 1.3893 estimate D2E/DX2 ! ! R21 R(12,13) 1.0759 estimate D2E/DX2 ! ! R22 R(12,14) 1.3894 estimate D2E/DX2 ! ! R23 R(14,15) 1.0743 estimate D2E/DX2 ! ! R24 R(14,16) 1.0759 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8035 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.8798 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.0167 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.1862 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.5085 estimate D2E/DX2 ! ! A6 A(5,4,6) 118.1858 estimate D2E/DX2 ! ! A7 A(4,6,7) 118.8808 estimate D2E/DX2 ! ! A8 A(4,6,8) 119.015 estimate D2E/DX2 ! ! A9 A(7,6,8) 113.808 estimate D2E/DX2 ! ! A10 A(9,10,11) 113.809 estimate D2E/DX2 ! ! A11 A(9,10,12) 119.0174 estimate D2E/DX2 ! ! A12 A(11,10,12) 118.8772 estimate D2E/DX2 ! ! A13 A(10,12,13) 118.1845 estimate D2E/DX2 ! ! A14 A(10,12,14) 120.5076 estimate D2E/DX2 ! ! A15 A(13,12,14) 118.1854 estimate D2E/DX2 ! ! A16 A(12,14,15) 118.8758 estimate D2E/DX2 ! ! A17 A(12,14,16) 119.0138 estimate D2E/DX2 ! ! A18 A(15,14,16) 113.8105 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 164.5081 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -35.8135 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 18.0964 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 177.7748 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 35.8011 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -177.7788 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -164.5205 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -18.1003 estimate D2E/DX2 ! ! D9 D(9,10,12,13) -18.1092 estimate D2E/DX2 ! ! D10 D(9,10,12,14) -177.778 estimate D2E/DX2 ! ! D11 D(11,10,12,13) -164.5294 estimate D2E/DX2 ! ! D12 D(11,10,12,14) 35.8018 estimate D2E/DX2 ! ! D13 D(10,12,14,15) -35.811 estimate D2E/DX2 ! ! D14 D(10,12,14,16) 177.7746 estimate D2E/DX2 ! ! D15 D(13,12,14,15) 164.5205 estimate D2E/DX2 ! ! D16 D(13,12,14,16) 18.106 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.074290 3 1 0 0.984426 0.000000 -0.434255 4 6 0 -1.032567 0.643258 -0.671009 5 1 0 -0.901708 0.860152 -1.716617 6 6 0 -2.324964 0.623214 -0.161735 7 1 0 -2.463769 0.660212 0.902883 8 1 0 -3.113027 1.098397 -0.719266 9 1 0 -3.814627 -1.320143 0.046442 10 6 0 -2.830162 -1.320151 -0.387769 11 1 0 -2.830003 -1.320056 -1.462058 12 6 0 -1.797641 -1.963402 0.283269 13 1 0 -1.928488 -2.180100 1.328930 14 6 0 -0.505157 -1.943402 -0.226037 15 1 0 -0.366436 -1.980607 -1.290678 16 1 0 0.282881 -2.418521 0.331553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074290 0.000000 3 H 1.075951 1.801333 0.000000 4 C 1.389327 2.127450 2.130280 0.000000 5 H 2.121253 3.056485 2.437584 1.075855 0.000000 6 C 2.412470 2.705847 3.378568 1.389263 2.121192 7 H 2.705778 2.556446 3.756842 2.127384 3.056435 8 H 3.378573 3.756895 4.251685 2.130210 2.437499 9 H 4.036870 4.165409 5.000476 3.479876 4.043162 10 C 3.146901 3.448222 4.036836 2.677041 3.199765 11 H 3.448054 4.022999 4.165188 2.776893 2.921717 12 C 2.677070 2.777080 3.479897 2.879351 3.574171 13 H 3.199681 2.921771 4.043108 3.574042 4.424112 14 C 2.020665 2.392247 2.457442 2.677120 3.199843 15 H 2.392265 3.106470 2.545799 2.777119 2.921960 16 H 2.457477 2.545766 2.632085 3.479945 4.043259 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.075957 1.801364 0.000000 9 H 2.457452 2.545607 2.632088 0.000000 10 C 2.020639 2.392042 2.457494 1.075970 0.000000 11 H 2.392112 3.106209 2.545733 1.801405 1.074289 12 C 2.677066 2.776869 3.479933 2.130283 1.389303 13 H 3.199663 2.921543 4.043115 2.437585 2.121222 14 C 3.146959 3.448105 4.036930 3.378652 2.412519 15 H 3.448221 4.022989 4.165398 3.756877 2.705807 16 H 4.036872 4.165225 5.000512 4.251740 3.378591 11 12 13 14 15 11 H 0.000000 12 C 2.127400 0.000000 13 H 3.056472 1.075865 0.000000 14 C 2.705775 1.389355 2.121278 0.000000 15 H 2.556337 2.127429 3.056493 1.074285 0.000000 16 H 3.756822 2.130266 2.437572 1.075940 1.801392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976804 1.206521 0.256721 2 1 0 -0.822362 1.278497 1.317412 3 1 0 -1.300358 2.126222 -0.198399 4 6 0 -1.412657 0.000378 -0.277582 5 1 0 -1.804474 0.000477 -1.279552 6 6 0 -0.977517 -1.205949 0.256721 7 1 0 -0.822921 -1.277949 1.317364 8 1 0 -1.301670 -2.125463 -0.198364 9 1 0 1.300349 -2.126268 0.198349 10 6 0 0.976799 -1.206524 -0.256730 11 1 0 0.822224 -1.278371 -1.317410 12 6 0 1.412662 -0.000425 0.277604 13 1 0 1.804296 -0.000560 1.279656 14 6 0 0.977536 1.205995 -0.256740 15 1 0 0.823156 1.277966 -1.317436 16 1 0 1.301644 2.125472 0.198413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903087 4.0330210 2.4712180 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7471848569 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= 4899809. SCF Done: E(RHF) = -231.619322359 A.U. after 11 cycles Convg = 0.3157D-08 -V/T = 2.0017 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10049 -1.03224 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65468 -0.63084 -0.60681 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50790 -0.50746 -0.50302 Alpha occ. eigenvalues -- -0.47902 -0.33707 -0.28109 Alpha virt. eigenvalues -- 0.14413 0.20670 0.28005 0.28800 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33094 0.34108 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38822 0.41865 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57359 0.87996 0.88831 0.89372 Alpha virt. eigenvalues -- 0.93604 0.97948 0.98268 1.06953 1.07130 Alpha virt. eigenvalues -- 1.07489 1.09162 1.12133 1.14697 1.20020 Alpha virt. eigenvalues -- 1.26118 1.28948 1.29575 1.31542 1.33179 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45972 1.48852 1.61264 1.62730 1.67659 Alpha virt. eigenvalues -- 1.77702 1.95825 2.00046 2.28240 2.30787 Alpha virt. eigenvalues -- 2.75378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372940 0.397060 0.387638 0.438467 -0.042382 -0.112795 2 H 0.397060 0.474431 -0.024099 -0.049712 0.002274 0.000553 3 H 0.387638 -0.024099 0.471765 -0.044466 -0.002378 0.003383 4 C 0.438467 -0.049712 -0.044466 5.303537 0.407678 0.438483 5 H -0.042382 0.002274 -0.002378 0.407678 0.468760 -0.042391 6 C -0.112795 0.000553 0.003383 0.438483 -0.042391 5.373021 7 H 0.000554 0.001853 -0.000042 -0.049716 0.002274 0.397069 8 H 0.003383 -0.000042 -0.000062 -0.044473 -0.002378 0.387647 9 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010537 10 C -0.018439 0.000460 0.000187 -0.055767 0.000216 0.093282 11 H 0.000461 -0.000005 -0.000011 -0.006385 0.000398 -0.021005 12 C -0.055759 -0.006384 0.001082 -0.052608 0.000010 -0.055761 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000216 14 C 0.093362 -0.020999 -0.010537 -0.055753 0.000217 -0.018435 15 H -0.020996 0.000959 -0.000563 -0.006381 0.000398 0.000461 16 H -0.010537 -0.000563 -0.000290 0.001082 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000554 0.003383 0.000187 -0.018439 0.000461 -0.055759 2 H 0.001853 -0.000042 -0.000011 0.000460 -0.000005 -0.006384 3 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001082 4 C -0.049716 -0.044473 0.001082 -0.055767 -0.006385 -0.052608 5 H 0.002274 -0.002378 -0.000016 0.000216 0.000398 0.000010 6 C 0.397069 0.387647 -0.010537 0.093282 -0.021005 -0.055761 7 H 0.474413 -0.024092 -0.000564 -0.021011 0.000960 -0.006387 8 H -0.024092 0.471753 -0.000290 -0.010533 -0.000564 0.001082 9 H -0.000564 -0.000290 0.471748 0.387643 -0.024090 -0.044465 10 C -0.021011 -0.010533 0.387643 5.373034 0.397062 0.438489 11 H 0.000960 -0.000564 -0.024090 0.397062 0.474422 -0.049718 12 C -0.006387 0.001082 -0.044465 0.438489 -0.049718 5.303534 13 H 0.000399 -0.000016 -0.002377 -0.042393 0.002275 0.407672 14 C 0.000461 0.000187 0.003383 -0.112785 0.000553 0.438460 15 H -0.000005 -0.000011 -0.000042 0.000553 0.001854 -0.049715 16 H -0.000011 0.000000 -0.000062 0.003383 -0.000042 -0.044469 13 14 15 16 1 C 0.000217 0.093362 -0.020996 -0.010537 2 H 0.000398 -0.020999 0.000959 -0.000563 3 H -0.000016 -0.010537 -0.000563 -0.000290 4 C 0.000010 -0.055753 -0.006381 0.001082 5 H 0.000004 0.000217 0.000398 -0.000016 6 C 0.000216 -0.018435 0.000461 0.000187 7 H 0.000399 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 H -0.002377 0.003383 -0.000042 -0.000062 10 C -0.042393 -0.112785 0.000553 0.003383 11 H 0.002275 0.000553 0.001854 -0.000042 12 C 0.407672 0.438460 -0.049715 -0.044469 13 H 0.468781 -0.042385 0.002274 -0.002377 14 C -0.042385 5.372944 0.397057 0.387640 15 H 0.002274 0.397057 0.474418 -0.024090 16 H -0.002377 0.387640 -0.024090 0.471750 Mulliken atomic charges: 1 1 C -0.433362 2 H 0.223825 3 H 0.218409 4 C -0.225078 5 H 0.207331 6 C -0.433379 7 H 0.223845 8 H 0.218410 9 H 0.218413 10 C -0.433382 11 H 0.223835 12 C -0.225064 13 H 0.207319 14 C -0.433369 15 H 0.223830 16 H 0.218416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008872 2 H 0.000000 3 H 0.000000 4 C -0.017747 5 H 0.000000 6 C 0.008876 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008866 11 H 0.000000 12 C -0.017745 13 H 0.000000 14 C 0.008877 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6396 ZZ= -36.8784 XY= 0.0028 XZ= 2.0267 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3247 ZZ= 2.0859 XY= 0.0028 XZ= 2.0267 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0027 YYY= -0.0005 ZZZ= 0.0001 XYY= 0.0001 XXY= 0.0004 XXZ= -0.0008 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0006 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7208 YYYY= -308.2367 ZZZZ= -86.4945 XXXY= 0.0197 XXXZ= 13.2416 YYYX= 0.0061 YYYZ= -0.0034 ZZZX= 2.6593 ZZZY= -0.0009 XXYY= -111.4894 XXZZ= -73.4798 YYZZ= -68.8315 XXYZ= -0.0012 YYXZ= 4.0239 ZZXY= 0.0007 N-N= 2.317471848569D+02 E-N=-1.001834262674D+03 KE= 2.312258142896D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057570 -0.000017717 0.000087405 2 1 -0.000022133 0.000018924 -0.000033712 3 1 0.000013848 -0.000004281 -0.000042552 4 6 0.000015980 -0.000068019 0.000000489 5 1 0.000005801 0.000014655 0.000003998 6 6 0.000014030 -0.000016752 0.000102071 7 1 0.000028109 0.000019677 -0.000015190 8 1 -0.000012221 -0.000007758 -0.000036930 9 1 -0.000000652 0.000009725 0.000032470 10 6 0.000055832 -0.000013877 -0.000099246 11 1 0.000008333 -0.000027779 0.000034777 12 6 0.000036640 0.000075604 -0.000008854 13 1 -0.000002339 -0.000022260 -0.000011889 14 6 -0.000081028 0.000050991 -0.000082214 15 1 -0.000022355 -0.000009511 0.000029476 16 1 0.000019724 -0.000001623 0.000039900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102071 RMS 0.000040260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090601 RMS 0.000030049 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00043478 RMS(Int)= 0.00049642 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00049642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000137 -0.000584 0.000263 2 1 0 -0.000111 -0.000087 1.074684 3 1 0 0.984517 0.000046 -0.434213 4 6 0 -1.032657 0.642735 -0.670831 5 1 0 -0.901639 0.859515 -1.716443 6 6 0 -2.325096 0.623163 -0.161737 7 1 0 -2.464030 0.660362 0.902857 8 1 0 -3.112939 1.098504 -0.719444 9 1 0 -3.814629 -1.320273 0.046626 10 6 0 -2.830250 -1.320041 -0.387782 11 1 0 -2.830305 -1.320055 -1.462071 12 6 0 -1.797434 -1.962910 0.283099 13 1 0 -1.928089 -2.179588 1.328788 14 6 0 -0.504950 -1.942837 -0.226295 15 1 0 -0.366437 -1.980490 -1.291081 16 1 0 0.282942 -2.418607 0.331521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074421 0.000000 3 H 1.076250 1.801739 0.000000 4 C 1.389360 2.127485 2.130265 0.000000 5 H 2.121215 3.056478 2.437291 1.075855 0.000000 6 C 2.412620 2.706055 3.378766 1.389229 2.121132 7 H 2.705974 2.556680 3.757160 2.127353 3.056380 8 H 3.378685 3.757060 4.251720 2.130179 2.437411 9 H 4.036592 4.165374 5.000625 3.479585 4.042944 10 C 3.146599 3.448300 4.036984 2.676555 3.199273 11 H 3.448083 4.023362 4.165577 2.776715 2.921469 12 C 2.676004 2.776627 3.479510 2.878238 3.573052 13 H 3.198443 2.920941 4.042555 3.572923 4.423028 14 C 2.019532 2.392005 2.456936 2.676054 3.198605 15 H 2.392023 3.106934 2.545942 2.776665 2.921130 16 H 2.456970 2.545909 2.632192 3.479558 4.042706 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.075957 1.801364 0.000000 9 H 2.457451 2.545617 2.632435 0.000000 10 C 2.020475 2.392042 2.457494 1.075970 0.000000 11 H 2.392112 3.106300 2.545743 1.801405 1.074289 12 C 2.676580 2.776690 3.479642 2.130252 1.389270 13 H 3.199171 2.921296 4.042897 2.437498 2.121162 14 C 3.146657 3.448133 4.036652 3.378764 2.412669 15 H 3.448299 4.023352 4.165363 3.757043 2.706015 16 H 4.037020 4.165613 5.000661 4.251775 3.378788 11 12 13 14 15 11 H 0.000000 12 C 2.127370 0.000000 13 H 3.056417 1.075865 0.000000 14 C 2.705970 1.389389 2.121240 0.000000 15 H 2.556571 2.127464 3.056487 1.074417 0.000000 16 H 3.757139 2.130251 2.437279 1.076239 1.801798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976195 -1.206564 0.256795 2 1 0 0.822321 -1.278446 1.317708 3 1 0 1.300392 -2.126309 -0.198483 4 6 0 1.412081 -0.000447 -0.277628 5 1 0 1.803731 -0.000730 -1.279663 6 6 0 0.977464 1.206056 0.256616 7 1 0 0.823136 1.278235 1.317286 8 1 0 1.301809 2.125410 -0.198656 9 1 0 -1.300473 2.126224 0.198641 10 6 0 -0.976738 1.206637 -0.256625 11 1 0 -0.822430 1.278662 -1.317332 12 6 0 -1.412086 0.000365 0.277650 13 1 0 -1.803553 0.000319 1.279767 14 6 0 -0.976935 -1.206032 -0.256813 15 1 0 -0.823124 -1.277909 -1.317732 16 1 0 -1.301692 -2.125550 0.198498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897890 4.0353326 2.4719900 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7647735295 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= 4899809. SCF Done: E(RHF) = -231.619322244 A.U. after 12 cycles Convg = 0.9956D-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 0.000155849 -0.000083839 0.000075628 2 1 0.000000674 0.000007897 -0.000125718 3 1 -0.000169016 -0.000024766 0.000073749 4 6 -0.000106922 0.000121712 -0.000049027 5 1 0.000002751 0.000014983 0.000001324 6 6 0.000147454 0.000092687 0.000076621 7 1 0.000019542 -0.000001198 -0.000015696 8 1 -0.000014877 -0.000022511 -0.000043974 9 1 0.000003498 0.000024084 0.000039621 10 6 0.000112478 -0.000174254 -0.000060586 11 1 0.000011318 -0.000005409 0.000034898 12 6 -0.000169638 -0.000025901 0.000017779 13 1 -0.000005465 -0.000020926 -0.000009646 14 6 0.000133437 0.000002400 -0.000040666 15 1 -0.000009194 -0.000008119 0.000123990 16 1 -0.000111889 0.000103162 -0.000098297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174254 RMS 0.000079617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000174374 RMS 0.000059332 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00043483 RMS(Int)= 0.00049641 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00049641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000088 -0.000110 0.000013 2 1 0 0.000302 -0.000001 1.074303 3 1 0 0.984427 0.000131 -0.434438 4 6 0 -1.032774 0.642766 -0.670839 5 1 0 -0.902108 0.859640 -1.716476 6 6 0 -2.325171 0.622648 -0.161477 7 1 0 -2.463768 0.660095 0.903286 8 1 0 -3.113088 1.098483 -0.719235 9 1 0 -3.814719 -1.320188 0.046400 10 6 0 -2.830025 -1.319567 -0.388032 11 1 0 -2.829892 -1.319969 -1.462453 12 6 0 -1.797551 -1.962879 0.283091 13 1 0 -1.928557 -2.179463 1.328756 14 6 0 -0.505025 -1.943351 -0.226035 15 1 0 -0.366175 -1.980757 -1.290652 16 1 0 0.282793 -2.418628 0.331730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074290 0.000000 3 H 1.075951 1.801333 0.000000 4 C 1.389293 2.127419 2.130250 0.000000 5 H 2.121193 3.056431 2.437496 1.075855 0.000000 6 C 2.412620 2.706043 3.378680 1.389297 2.121155 7 H 2.705986 2.556680 3.757008 2.127419 3.056428 8 H 3.378770 3.757212 4.251720 2.130195 2.437206 9 H 4.037017 4.165797 5.000625 3.479488 4.042609 10 C 3.146599 3.448250 4.036558 2.675975 3.198527 11 H 3.448133 4.023362 4.165154 2.776439 2.920886 12 C 2.676584 2.776902 3.479606 2.878238 3.573052 13 H 3.199189 2.921524 4.042890 3.572923 4.423028 14 C 2.020501 2.392246 2.457442 2.676634 3.199351 15 H 2.392265 3.106560 2.545810 2.776940 2.921713 16 H 2.457477 2.545776 2.632432 3.479655 4.043041 6 7 8 9 10 6 C 0.000000 7 H 1.074398 0.000000 8 H 1.076256 1.801770 0.000000 9 H 2.456945 2.545750 2.632195 0.000000 10 C 2.019506 2.391800 2.456987 1.076268 0.000000 11 H 2.391870 3.106673 2.545876 1.801810 1.074421 12 C 2.676000 2.776415 3.479545 2.130267 1.389337 13 H 3.198425 2.920713 4.042562 2.437292 2.121184 14 C 3.146657 3.448183 4.037077 3.378849 2.412669 15 H 3.448249 4.023352 4.165786 3.757195 2.706003 16 H 4.036594 4.165191 5.000661 4.251775 3.378702 11 12 13 14 15 11 H 0.000000 12 C 2.127436 0.000000 13 H 3.056465 1.075865 0.000000 14 C 2.705982 1.389321 2.121218 0.000000 15 H 2.556572 2.127399 3.056439 1.074285 0.000000 16 H 3.756987 2.130236 2.437485 1.075940 1.801392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976741 1.206635 0.256616 2 1 0 -0.822567 1.278789 1.317334 3 1 0 -1.300480 2.126179 -0.198691 4 6 0 -1.412081 0.000320 -0.277628 5 1 0 -1.803731 0.000238 -1.279663 6 6 0 -0.976917 -1.205985 0.256795 7 1 0 -0.822890 -1.277891 1.317660 8 1 0 -1.301721 -2.125540 -0.198449 9 1 0 1.300381 -2.126357 0.198434 10 6 0 0.976189 -1.206568 -0.256804 11 1 0 0.822182 -1.278320 -1.317706 12 6 0 1.412086 -0.000495 0.277650 13 1 0 1.803553 -0.000814 1.279767 14 6 0 0.977484 1.206101 -0.256635 15 1 0 0.823372 1.278251 -1.317358 16 1 0 1.301784 2.125418 0.198705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897889 4.0353328 2.4719901 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7647747365 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= 4899809. SCF Done: E(RHF) = -231.619322190 A.U. after 12 cycles Convg = 0.9180D-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 -0.000114227 0.000142677 0.000048732 2 1 -0.000025120 -0.000003456 -0.000033825 3 1 0.000009687 -0.000018634 -0.000049702 4 6 0.000222290 0.000033499 -0.000026128 5 1 0.000008924 0.000013321 0.000001752 6 6 -0.000200424 0.000031802 0.000060541 7 1 0.000014963 0.000018336 -0.000109677 8 1 0.000119372 -0.000112561 0.000101250 9 1 0.000182212 0.000030214 -0.000083820 10 6 -0.000157597 0.000052256 -0.000087487 11 1 -0.000014480 -0.000016775 0.000126753 12 6 0.000159577 -0.000114170 0.000040665 13 1 0.000000716 -0.000022579 -0.000009214 14 6 -0.000214483 -0.000058430 -0.000056769 15 1 -0.000013790 0.000011369 0.000029981 16 1 0.000022380 0.000013132 0.000046947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222290 RMS 0.000088620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000187433 RMS 0.000064143 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04502 -0.02785 0.02194 0.02226 0.02251 Eigenvalues --- 0.02258 0.02289 0.02348 0.02396 0.02402 Eigenvalues --- 0.02458 0.02848 0.02858 0.02867 0.03103 Eigenvalues --- 0.08333 0.14032 0.14559 0.15430 0.15554 Eigenvalues --- 0.15577 0.15829 0.16000 0.16000 0.16005 Eigenvalues --- 0.16106 0.18080 0.24896 0.33034 0.33659 Eigenvalues --- 0.34391 0.34822 0.36489 0.36499 0.36500 Eigenvalues --- 0.36661 0.36663 0.37080 0.44642 0.47439 Eigenvalues --- 0.47532 0.491071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01337 -0.01130 -0.10125 0.43259 0.18614 R6 R7 R8 R9 R10 1 0.23290 0.18613 0.23290 -0.00033 0.09674 R11 R12 R13 R14 R15 1 0.00487 0.01147 -0.20209 -0.35744 -0.08227 R16 R17 R18 R19 R20 1 -0.08227 -0.20213 0.01147 0.00487 0.09675 R21 R22 R23 R24 A1 1 -0.00033 -0.10126 -0.01337 -0.01130 0.03661 A2 A3 A4 A5 A6 1 0.05684 0.07074 0.00119 0.01506 -0.00644 A7 A8 A9 A10 A11 1 -0.04444 -0.06081 -0.02987 -0.02987 -0.06082 A12 A13 A14 A15 A16 1 -0.04444 -0.00644 0.01506 0.00119 0.05683 A17 A18 D1 D2 D3 1 0.07073 0.03662 0.13871 0.16812 -0.17417 D4 D5 D6 D7 D8 1 -0.14475 0.08356 -0.17390 0.11450 -0.14297 D9 D10 D11 D12 D13 1 -0.14297 -0.17392 0.11449 0.08354 0.16812 D14 D15 D16 1 -0.14474 0.13868 -0.17417 RFO step: Lambda0=1.912360201D-11 Lambda=-2.78547002D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.02528406 RMS(Int)= 0.00066784 Iteration 2 RMS(Cart)= 0.00074766 RMS(Int)= 0.00032090 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00032090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03011 -0.00005 0.00000 -0.00579 -0.00577 2.02434 R2 2.03325 0.00004 0.00000 -0.00084 -0.00080 2.03245 R3 2.62545 -0.00007 0.00000 0.00321 0.00321 2.62866 R4 3.81850 -0.00004 0.00000 0.07043 0.07066 3.88916 R5 4.52073 0.00002 0.00000 0.08731 0.08728 4.60800 R6 4.64396 -0.00003 0.00000 0.03091 0.03083 4.67479 R7 4.52069 0.00003 0.00000 0.08730 0.08727 4.60796 R8 4.64389 -0.00002 0.00000 0.03090 0.03082 4.67471 R9 2.03307 0.00000 0.00000 -0.00044 -0.00044 2.03263 R10 2.62533 -0.00003 0.00000 -0.00912 -0.00912 2.61621 R11 2.03007 -0.00004 0.00000 -0.00636 -0.00636 2.02371 R12 2.03326 0.00004 0.00000 -0.00094 -0.00093 2.03233 R13 4.64391 -0.00002 0.00000 0.04855 0.04854 4.69245 R14 3.81845 -0.00003 0.00000 0.10664 0.10664 3.92510 R15 4.52044 0.00003 0.00000 0.10084 0.10083 4.62127 R16 4.52030 0.00004 0.00000 0.10083 0.10082 4.62113 R17 4.64399 -0.00003 0.00000 0.04856 0.04855 4.69254 R18 2.03329 0.00003 0.00000 -0.00094 -0.00093 2.03235 R19 2.03011 -0.00005 0.00000 -0.00636 -0.00636 2.02375 R20 2.62540 -0.00007 0.00000 -0.00912 -0.00912 2.61628 R21 2.03309 -0.00001 0.00000 -0.00044 -0.00044 2.03265 R22 2.62550 -0.00009 0.00000 0.00321 0.00322 2.62872 R23 2.03011 -0.00004 0.00000 -0.00579 -0.00577 2.02433 R24 2.03323 0.00005 0.00000 -0.00084 -0.00080 2.03243 A1 1.98625 0.00004 0.00000 0.00506 0.00474 1.99099 A2 2.07484 -0.00001 0.00000 0.00888 0.00858 2.08343 A3 2.07723 -0.00003 0.00000 0.00806 0.00774 2.08498 A4 2.06274 0.00001 0.00000 -0.00247 -0.00285 2.05989 A5 2.10327 -0.00001 0.00000 0.01972 0.01937 2.12264 A6 2.06273 0.00001 0.00000 -0.00228 -0.00265 2.06008 A7 2.07486 -0.00001 0.00000 0.01418 0.01338 2.08824 A8 2.07720 -0.00002 0.00000 0.01385 0.01304 2.09024 A9 1.98632 0.00003 0.00000 0.00916 0.00825 1.99458 A10 1.98634 0.00003 0.00000 0.00916 0.00825 1.99459 A11 2.07725 -0.00003 0.00000 0.01385 0.01304 2.09029 A12 2.07480 -0.00001 0.00000 0.01418 0.01338 2.08818 A13 2.06271 0.00001 0.00000 -0.00227 -0.00265 2.06006 A14 2.10325 -0.00001 0.00000 0.01972 0.01938 2.12263 A15 2.06272 0.00001 0.00000 -0.00247 -0.00285 2.05988 A16 2.07477 -0.00001 0.00000 0.00888 0.00858 2.08336 A17 2.07718 -0.00003 0.00000 0.00806 0.00774 2.08493 A18 1.98637 0.00003 0.00000 0.00506 0.00475 1.99111 D1 2.87121 0.00000 0.00000 0.01816 0.01817 2.88938 D2 -0.62506 0.00001 0.00000 0.06458 0.06466 -0.56041 D3 0.31584 -0.00001 0.00000 -0.02380 -0.02385 0.29200 D4 3.10276 0.00001 0.00000 0.02262 0.02264 3.12539 D5 0.62485 -0.00001 0.00000 -0.07951 -0.07972 0.54512 D6 -3.10283 -0.00001 0.00000 -0.00834 -0.00820 -3.11102 D7 -2.87142 0.00001 0.00000 -0.03313 -0.03327 -2.90470 D8 -0.31591 0.00001 0.00000 0.03804 0.03825 -0.27766 D9 -0.31607 0.00001 0.00000 0.03805 0.03826 -0.27781 D10 -3.10281 -0.00001 0.00000 -0.00835 -0.00820 -3.11101 D11 -2.87158 0.00001 0.00000 -0.03312 -0.03327 -2.90485 D12 0.62486 -0.00001 0.00000 -0.07952 -0.07973 0.54513 D13 -0.62502 0.00001 0.00000 0.06459 0.06467 -0.56035 D14 3.10275 0.00002 0.00000 0.02263 0.02264 3.12540 D15 2.87142 -0.00001 0.00000 0.01816 0.01817 2.88959 D16 0.31601 0.00000 0.00000 -0.02380 -0.02385 0.29216 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.074999 0.001800 NO RMS Displacement 0.025488 0.001200 NO Predicted change in Energy=-1.264465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009440 0.014987 0.016299 2 1 0 0.014140 0.016423 1.087523 3 1 0 0.989408 0.002925 -0.426735 4 6 0 -1.040637 0.624876 -0.662178 5 1 0 -0.916707 0.822809 -1.712144 6 6 0 -2.323524 0.649782 -0.142328 7 1 0 -2.464654 0.675165 0.918931 8 1 0 -3.118912 1.104869 -0.705244 9 1 0 -3.821079 -1.323303 0.031562 10 6 0 -2.839644 -1.344562 -0.407734 11 1 0 -2.836132 -1.333133 -1.478592 12 6 0 -1.794260 -1.943754 0.274114 13 1 0 -1.922170 -2.140412 1.323851 14 6 0 -0.502412 -1.961663 -0.241489 15 1 0 -0.360773 -2.002352 -1.302535 16 1 0 0.286671 -2.423806 0.324645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071235 0.000000 3 H 1.075528 1.801196 0.000000 4 C 1.391027 2.131718 2.136197 0.000000 5 H 2.120811 3.058573 2.440852 1.075622 0.000000 6 C 2.422983 2.716312 3.387452 1.384437 2.115040 7 H 2.715092 2.570367 3.767395 2.128441 3.056222 8 H 3.390435 3.770244 4.262644 2.133419 2.437849 9 H 4.057601 4.197478 5.010958 3.465190 4.010197 10 C 3.185193 3.497450 4.059276 2.679525 3.177525 11 H 3.485600 4.065747 4.186432 2.779233 2.896001 12 C 2.675158 2.788233 3.468365 2.835922 3.516986 13 H 3.175933 2.908107 4.016930 3.516850 4.359920 14 C 2.058055 2.438426 2.473752 2.675229 3.176122 15 H 2.438449 3.150935 2.571216 2.788297 2.908329 16 H 2.473792 2.571181 2.635799 3.468434 4.017106 6 7 8 9 10 6 C 0.000000 7 H 1.070903 0.000000 8 H 1.075463 1.802954 0.000000 9 H 2.483138 2.573167 2.632858 0.000000 10 C 2.077072 2.445395 2.483186 1.075475 0.000000 11 H 2.445470 3.149504 2.573303 1.802993 1.070925 12 C 2.679548 2.779201 3.465249 2.133492 1.384477 13 H 3.177413 2.895812 4.010146 2.437937 2.115071 14 C 3.185267 3.485661 4.057679 3.390518 2.423037 15 H 3.497469 4.065750 4.197488 3.770230 2.716276 16 H 4.059326 4.186477 5.011009 4.262701 3.387477 11 12 13 14 15 11 H 0.000000 12 C 2.128458 0.000000 13 H 3.056259 1.075632 0.000000 14 C 2.715092 1.391056 2.120838 0.000000 15 H 2.570263 2.131698 3.058582 1.071231 0.000000 16 H 3.767377 2.136183 2.440841 1.075517 1.801256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996792 1.213041 0.253437 2 1 0 -0.868263 1.288959 1.314221 3 1 0 -1.298682 2.131007 -0.218750 4 6 0 -1.385538 -0.001819 -0.301496 5 1 0 -1.736198 -0.003756 -1.318353 6 6 0 -1.006412 -1.209919 0.258345 7 1 0 -0.863439 -1.281401 1.317251 8 1 0 -1.300288 -2.131630 -0.211447 9 1 0 1.298388 -2.132779 0.211428 10 6 0 1.005365 -1.210776 -0.258355 11 1 0 0.862403 -1.282073 -1.317297 12 6 0 1.385532 -0.002972 0.301521 13 1 0 1.735998 -0.005216 1.318454 14 6 0 0.997863 1.212244 -0.253456 15 1 0 0.869423 1.288178 -1.314245 16 1 0 1.300550 2.129915 0.218769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5365162 4.0068743 2.4584446 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.0985119719 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= 4899809. SCF Done: E(RHF) = -231.618186652 A.U. after 12 cycles Convg = 0.1883D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004271676 -0.006688567 -0.007001500 2 1 -0.000632919 -0.000410238 0.002079013 3 1 -0.000238321 0.001172546 -0.000313403 4 6 0.001701013 0.009162321 0.001623924 5 1 0.000157495 -0.000005326 -0.000147067 6 6 0.003140351 -0.002928323 -0.006317386 7 1 -0.000114295 -0.000913189 0.002064888 8 1 0.000874245 0.000740675 -0.000228372 9 1 0.000362176 -0.001073362 0.000311131 10 6 0.003358411 0.001175545 0.006768962 11 1 0.000619653 0.000778804 -0.002013596 12 6 -0.002906343 -0.008820560 -0.001721002 13 1 0.000118205 -0.000075363 0.000157905 14 6 -0.001291101 0.008177971 0.006629985 15 1 -0.000059659 0.000593293 -0.002128637 16 1 -0.000817234 -0.000886226 0.000235155 ------------------------------------------------------------------- Cartesian Forces: Max 0.009162321 RMS 0.003372165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006096567 RMS 0.002553273 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04650 0.00586 0.02194 0.02226 0.02250 Eigenvalues --- 0.02289 0.02289 0.02338 0.02397 0.02407 Eigenvalues --- 0.02504 0.02729 0.02762 0.02946 0.03326 Eigenvalues --- 0.09195 0.14593 0.14851 0.15566 0.15668 Eigenvalues --- 0.15673 0.15967 0.16000 0.16000 0.16006 Eigenvalues --- 0.16157 0.18184 0.26382 0.32918 0.33559 Eigenvalues --- 0.34489 0.34924 0.36489 0.36499 0.36500 Eigenvalues --- 0.36658 0.36663 0.38315 0.44504 0.47439 Eigenvalues --- 0.47859 0.491111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01199 0.01044 0.09970 -0.37044 -0.12679 R6 R7 R8 R9 R10 1 -0.19791 -0.12679 -0.19792 0.00012 -0.10269 R11 R12 R13 R14 R15 1 -0.00620 -0.01270 0.23763 0.42247 0.14007 R16 R17 R18 R19 R20 1 0.14006 0.23768 -0.01270 -0.00621 -0.10270 R21 R22 R23 R24 A1 1 0.00012 0.09971 0.01199 0.01043 -0.02676 A2 A3 A4 A5 A6 1 -0.04855 -0.06223 -0.00141 -0.00636 0.00699 A7 A8 A9 A10 A11 1 0.04487 0.06273 0.02862 0.02862 0.06273 A12 A13 A14 A15 A16 1 0.04487 0.00699 -0.00637 -0.00141 -0.04855 A17 A18 D1 D2 D3 1 -0.06223 -0.02677 -0.12727 -0.12893 0.15879 D4 D5 D6 D7 D8 1 0.15712 -0.13311 0.17047 -0.13619 0.16738 D9 D10 D11 D12 D13 1 0.16739 0.17049 -0.13618 -0.13308 -0.12892 D14 D15 D16 1 0.15712 -0.12724 0.15879 RFO step: Lambda0=1.548746834D-04 Lambda=-2.22636314D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02459038 RMS(Int)= 0.00060207 Iteration 2 RMS(Cart)= 0.00057853 RMS(Int)= 0.00026397 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00026397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02434 0.00405 0.00000 0.00609 0.00611 2.03045 R2 2.03245 -0.00114 0.00000 0.00058 0.00063 2.03308 R3 2.62866 -0.00249 0.00000 -0.00502 -0.00502 2.62364 R4 3.88916 0.00076 0.00000 -0.04661 -0.04636 3.84280 R5 4.60800 -0.00361 0.00000 -0.06858 -0.06862 4.53938 R6 4.67479 0.00180 0.00000 -0.00934 -0.00943 4.66536 R7 4.60796 -0.00360 0.00000 -0.06843 -0.06847 4.53948 R8 4.67471 0.00181 0.00000 -0.00900 -0.00908 4.66563 R9 2.03263 0.00016 0.00000 0.00039 0.00039 2.03302 R10 2.61621 -0.00308 0.00000 0.00706 0.00706 2.62326 R11 2.02371 0.00395 0.00000 0.00675 0.00676 2.03047 R12 2.03233 -0.00185 0.00000 0.00063 0.00065 2.03298 R13 4.69245 0.00292 0.00000 -0.02769 -0.02772 4.66473 R14 3.92510 0.00284 0.00000 -0.08472 -0.08464 3.84046 R15 4.62127 -0.00356 0.00000 -0.08562 -0.08564 4.53563 R16 4.62113 -0.00355 0.00000 -0.08546 -0.08548 4.53564 R17 4.69254 0.00291 0.00000 -0.02810 -0.02814 4.66440 R18 2.03235 -0.00187 0.00000 0.00059 0.00061 2.03296 R19 2.02375 0.00393 0.00000 0.00671 0.00672 2.03048 R20 2.61628 -0.00312 0.00000 0.00697 0.00697 2.62325 R21 2.03265 0.00015 0.00000 0.00037 0.00037 2.03302 R22 2.62872 -0.00251 0.00000 -0.00507 -0.00507 2.62364 R23 2.02433 0.00405 0.00000 0.00610 0.00612 2.03045 R24 2.03243 -0.00112 0.00000 0.00061 0.00066 2.03309 A1 1.99099 0.00085 0.00000 -0.00226 -0.00248 1.98851 A2 2.08343 -0.00163 0.00000 -0.00801 -0.00822 2.07521 A3 2.08498 -0.00024 0.00000 -0.00648 -0.00671 2.07827 A4 2.05989 0.00236 0.00000 0.00358 0.00332 2.06320 A5 2.12264 -0.00610 0.00000 -0.01776 -0.01797 2.10467 A6 2.06008 0.00275 0.00000 0.00376 0.00350 2.06358 A7 2.08824 -0.00127 0.00000 -0.01244 -0.01312 2.07512 A8 2.09024 0.00019 0.00000 -0.01166 -0.01235 2.07789 A9 1.99458 0.00071 0.00000 -0.00569 -0.00648 1.98810 A10 1.99459 0.00071 0.00000 -0.00569 -0.00647 1.98812 A11 2.09029 0.00019 0.00000 -0.01168 -0.01237 2.07792 A12 2.08818 -0.00127 0.00000 -0.01240 -0.01307 2.07511 A13 2.06006 0.00275 0.00000 0.00378 0.00353 2.06359 A14 2.12263 -0.00610 0.00000 -0.01779 -0.01800 2.10464 A15 2.05988 0.00236 0.00000 0.00359 0.00333 2.06321 A16 2.08336 -0.00162 0.00000 -0.00799 -0.00820 2.07516 A17 2.08493 -0.00023 0.00000 -0.00647 -0.00671 2.07822 A18 1.99111 0.00083 0.00000 -0.00237 -0.00259 1.98852 D1 2.88938 -0.00059 0.00000 -0.01494 -0.01495 2.87443 D2 -0.56041 -0.00369 0.00000 -0.05268 -0.05263 -0.61304 D3 0.29200 0.00120 0.00000 0.01959 0.01957 0.31157 D4 3.12539 -0.00189 0.00000 -0.01815 -0.01811 3.10728 D5 0.54512 0.00342 0.00000 0.06985 0.06966 0.61478 D6 -3.11102 0.00284 0.00000 0.00360 0.00373 -3.10729 D7 -2.90470 0.00026 0.00000 0.03208 0.03194 -2.87276 D8 -0.27766 -0.00032 0.00000 -0.03418 -0.03399 -0.31165 D9 -0.27781 -0.00032 0.00000 -0.03395 -0.03377 -0.31158 D10 -3.11101 0.00284 0.00000 0.00374 0.00386 -3.10715 D11 -2.90485 0.00027 0.00000 0.03223 0.03209 -2.87276 D12 0.54513 0.00343 0.00000 0.06992 0.06973 0.61486 D13 -0.56035 -0.00369 0.00000 -0.05279 -0.05274 -0.61309 D14 3.12540 -0.00188 0.00000 -0.01805 -0.01801 3.10739 D15 2.88959 -0.00060 0.00000 -0.01513 -0.01514 2.87445 D16 0.29216 0.00121 0.00000 0.01961 0.01958 0.31174 Item Value Threshold Converged? Maximum Force 0.006097 0.000450 NO RMS Force 0.002553 0.000300 NO Maximum Displacement 0.079249 0.001800 NO RMS Displacement 0.024533 0.001200 NO Predicted change in Energy=-1.096196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001154 0.006298 0.001782 2 1 0 -0.002909 0.004131 1.076241 3 1 0 0.986153 0.006330 -0.430943 4 6 0 -1.031739 0.644227 -0.671832 5 1 0 -0.899557 0.861288 -1.717214 6 6 0 -2.322990 0.628763 -0.162468 7 1 0 -2.461509 0.664259 0.902454 8 1 0 -3.110545 1.103661 -0.720672 9 1 0 -3.815498 -1.326095 0.047964 10 6 0 -2.831550 -1.326010 -0.386989 11 1 0 -2.830366 -1.324665 -1.461470 12 6 0 -1.797719 -1.964609 0.284117 13 1 0 -1.927521 -2.182349 1.329656 14 6 0 -0.507276 -1.949204 -0.227838 15 1 0 -0.370857 -1.982460 -1.293094 16 1 0 0.281484 -2.424714 0.328250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074468 0.000000 3 H 1.075860 1.802734 0.000000 4 C 1.388372 2.126964 2.129983 0.000000 5 H 2.120668 3.056482 2.437488 1.075830 0.000000 6 C 2.411656 2.703210 3.377859 1.388172 2.120723 7 H 2.703485 2.551605 3.754623 2.126740 3.056333 8 H 3.377694 3.754366 4.251001 2.129530 2.437275 9 H 4.042800 4.166856 5.006052 3.485626 4.050087 10 C 3.154424 3.451308 4.043750 2.683707 3.207236 11 H 3.453993 4.024946 4.171252 2.781209 2.927766 12 C 2.683305 2.779341 3.485090 2.882115 3.577389 13 H 3.205185 2.923875 4.047162 3.577417 4.427623 14 C 2.033523 2.402192 2.468946 2.682923 3.204838 15 H 2.402135 3.113788 2.557354 2.778887 2.923405 16 H 2.468802 2.557275 2.642519 3.484697 4.046799 6 7 8 9 10 6 C 0.000000 7 H 1.074479 0.000000 8 H 1.075808 1.802459 0.000000 9 H 2.468467 2.554398 2.644140 0.000000 10 C 2.032284 2.400159 2.468296 1.075797 0.000000 11 H 2.400150 3.111272 2.554223 1.802465 1.074482 12 C 2.683454 2.780990 3.485312 2.129531 1.388164 13 H 3.207051 2.927597 4.049846 2.437286 2.120720 14 C 3.153888 3.453517 4.042262 3.377672 2.411628 15 H 3.450742 4.024472 4.166257 3.754304 2.703139 16 H 4.043242 4.170788 5.005549 4.250974 3.377824 11 12 13 14 15 11 H 0.000000 12 C 2.126726 0.000000 13 H 3.056327 1.075830 0.000000 14 C 2.703450 1.388373 2.120670 0.000000 15 H 2.551514 2.126934 3.056464 1.074470 0.000000 16 H 3.754572 2.129959 2.437469 1.075865 1.802746 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986332 -1.203572 -0.257905 2 1 0 -0.830500 -1.272639 -1.318767 3 1 0 -1.311520 -2.123073 0.196235 4 6 0 -1.413490 0.002802 0.280404 5 1 0 -1.804273 0.002491 1.282750 6 6 0 -0.980726 1.208077 -0.255365 7 1 0 -0.826149 1.278961 -1.316302 8 1 0 -1.301795 2.127914 0.200899 9 1 0 1.311619 2.122149 -0.200986 10 6 0 0.986344 1.203823 0.255317 11 1 0 0.832063 1.275450 1.316250 12 6 0 1.413534 -0.003460 -0.280386 13 1 0 1.804350 -0.005628 -1.282717 14 6 0 0.980674 -1.207797 0.257929 15 1 0 0.824477 -1.276052 1.318791 16 1 0 1.301702 -2.128811 -0.196119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914394 4.0072538 2.4631270 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.5084642821 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= 4899809. SCF Done: E(RHF) = -231.619295232 A.U. after 13 cycles Convg = 0.5706D-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 -0.000160323 -0.000808446 0.000008334 2 1 0.000059575 -0.000133111 -0.000262404 3 1 -0.000000020 -0.000183037 0.000009061 4 6 0.000406050 0.000253037 -0.000053731 5 1 -0.000026786 -0.000061311 -0.000023065 6 6 -0.000626769 -0.000784373 0.000328026 7 1 -0.000046454 -0.000036747 -0.000253351 8 1 -0.000146136 -0.000156388 -0.000021127 9 1 -0.000055819 0.000217513 0.000012110 10 6 -0.000066246 0.000991453 -0.000390243 11 1 -0.000056421 0.000064910 0.000248122 12 6 0.000236992 -0.000409211 0.000108691 13 1 0.000003640 0.000065978 0.000021116 14 6 0.000299576 0.000736090 0.000003584 15 1 0.000088118 0.000091126 0.000274181 16 1 0.000091023 0.000152519 -0.000009303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991453 RMS 0.000306981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000564121 RMS 0.000172368 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04740 0.00724 0.02195 0.02226 0.02251 Eigenvalues --- 0.02289 0.02296 0.02347 0.02396 0.02448 Eigenvalues --- 0.02574 0.02844 0.02858 0.03083 0.03660 Eigenvalues --- 0.09185 0.14083 0.14608 0.15458 0.15574 Eigenvalues --- 0.15589 0.15963 0.16000 0.16001 0.16005 Eigenvalues --- 0.16174 0.18106 0.26588 0.33066 0.33649 Eigenvalues --- 0.34415 0.34856 0.36490 0.36499 0.36500 Eigenvalues --- 0.36662 0.36669 0.38617 0.44645 0.47439 Eigenvalues --- 0.48229 0.491641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01279 0.00933 0.09861 -0.36908 -0.12143 R6 R7 R8 R9 R10 1 -0.20202 -0.12104 -0.19983 0.00006 -0.10569 R11 R12 R13 R14 R15 1 -0.00489 -0.01412 0.24100 0.42876 0.14151 R16 R17 R18 R19 R20 1 0.14144 0.23889 -0.01441 -0.00488 -0.10585 R21 R22 R23 R24 A1 1 0.00007 0.09866 0.01284 0.00958 -0.02892 A2 A3 A4 A5 A6 1 -0.05129 -0.06394 -0.00077 -0.00756 0.00798 A7 A8 A9 A10 A11 1 0.05015 0.06776 0.03701 0.03710 0.06824 A12 A13 A14 A15 A16 1 0.05015 0.00810 -0.00770 -0.00083 -0.05152 A17 A18 D1 D2 D3 1 -0.06447 -0.02893 -0.12296 -0.12247 0.15462 D4 D5 D6 D7 D8 1 0.15511 -0.13111 0.16808 -0.13231 0.16688 D9 D10 D11 D12 D13 1 0.16790 0.16941 -0.13243 -0.13092 -0.12266 D14 D15 D16 1 0.15626 -0.12289 0.15604 RFO step: Lambda0=4.815860958D-07 Lambda=-8.37832105D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00994214 RMS(Int)= 0.00004339 Iteration 2 RMS(Cart)= 0.00005712 RMS(Int)= 0.00001252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 -0.00013 0.00000 -0.00078 -0.00078 2.02967 R2 2.03308 0.00013 0.00000 0.00065 0.00064 2.03372 R3 2.62364 0.00019 0.00000 0.00309 0.00309 2.62674 R4 3.84280 -0.00026 0.00000 -0.03788 -0.03790 3.80490 R5 4.53938 -0.00023 0.00000 -0.02957 -0.02956 4.50981 R6 4.66536 -0.00016 0.00000 -0.03243 -0.03242 4.63294 R7 4.53948 -0.00025 0.00000 -0.02990 -0.02990 4.50959 R8 4.66563 -0.00022 0.00000 -0.03404 -0.03403 4.63160 R9 2.03302 0.00001 0.00000 0.00009 0.00009 2.03311 R10 2.62326 0.00054 0.00000 0.00323 0.00323 2.62650 R11 2.03047 -0.00022 0.00000 -0.00110 -0.00110 2.02937 R12 2.03298 0.00021 0.00000 0.00082 0.00082 2.03380 R13 4.66473 -0.00033 0.00000 -0.03318 -0.03317 4.63155 R14 3.84046 -0.00034 0.00000 -0.03130 -0.03131 3.80915 R15 4.53563 -0.00004 0.00000 -0.01760 -0.01760 4.51803 R16 4.53564 -0.00004 0.00000 -0.01750 -0.01750 4.51815 R17 4.66440 -0.00027 0.00000 -0.03153 -0.03153 4.63288 R18 2.03296 0.00025 0.00000 0.00089 0.00089 2.03385 R19 2.03048 -0.00023 0.00000 -0.00110 -0.00110 2.02938 R20 2.62325 0.00056 0.00000 0.00327 0.00327 2.62652 R21 2.03302 0.00001 0.00000 0.00009 0.00009 2.03311 R22 2.62364 0.00019 0.00000 0.00309 0.00309 2.62673 R23 2.03045 -0.00014 0.00000 -0.00079 -0.00079 2.02966 R24 2.03309 0.00009 0.00000 0.00059 0.00058 2.03367 A1 1.98851 -0.00009 0.00000 -0.00345 -0.00347 1.98504 A2 2.07521 0.00005 0.00000 -0.00077 -0.00079 2.07442 A3 2.07827 0.00001 0.00000 -0.00194 -0.00195 2.07631 A4 2.06320 -0.00007 0.00000 -0.00074 -0.00077 2.06244 A5 2.10467 0.00017 0.00000 -0.00206 -0.00209 2.10258 A6 2.06358 -0.00012 0.00000 -0.00139 -0.00141 2.06217 A7 2.07512 0.00007 0.00000 0.00005 0.00005 2.07517 A8 2.07789 0.00002 0.00000 -0.00065 -0.00066 2.07724 A9 1.98810 -0.00008 0.00000 -0.00242 -0.00243 1.98567 A10 1.98812 -0.00008 0.00000 -0.00252 -0.00253 1.98559 A11 2.07792 0.00000 0.00000 -0.00085 -0.00085 2.07707 A12 2.07511 0.00008 0.00000 -0.00001 -0.00002 2.07509 A13 2.06359 -0.00013 0.00000 -0.00141 -0.00143 2.06215 A14 2.10464 0.00018 0.00000 -0.00202 -0.00205 2.10259 A15 2.06321 -0.00007 0.00000 -0.00071 -0.00074 2.06247 A16 2.07516 0.00005 0.00000 -0.00064 -0.00065 2.07450 A17 2.07822 0.00004 0.00000 -0.00172 -0.00173 2.07649 A18 1.98852 -0.00010 0.00000 -0.00338 -0.00340 1.98512 D1 2.87443 -0.00004 0.00000 -0.00579 -0.00578 2.86865 D2 -0.61304 -0.00013 0.00000 -0.01956 -0.01955 -0.63258 D3 0.31157 0.00004 0.00000 0.00678 0.00677 0.31834 D4 3.10728 -0.00005 0.00000 -0.00698 -0.00700 3.10029 D5 0.61478 0.00003 0.00000 0.01390 0.01389 0.62867 D6 -3.10729 0.00002 0.00000 0.00751 0.00751 -3.09979 D7 -2.87276 -0.00005 0.00000 0.00025 0.00025 -2.87251 D8 -0.31165 -0.00005 0.00000 -0.00614 -0.00613 -0.31778 D9 -0.31158 -0.00008 0.00000 -0.00682 -0.00681 -0.31839 D10 -3.10715 -0.00001 0.00000 0.00665 0.00665 -3.10050 D11 -2.87276 -0.00005 0.00000 0.00026 0.00026 -2.87250 D12 0.61486 0.00002 0.00000 0.01373 0.01372 0.62858 D13 -0.61309 -0.00012 0.00000 -0.01945 -0.01944 -0.63253 D14 3.10739 -0.00008 0.00000 -0.00770 -0.00771 3.09968 D15 2.87445 -0.00003 0.00000 -0.00585 -0.00584 2.86861 D16 0.31174 0.00000 0.00000 0.00590 0.00589 0.31763 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.019514 0.001800 NO RMS Displacement 0.009932 0.001200 NO Predicted change in Energy=-4.209918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000565 -0.003707 -0.002787 2 1 0 0.004374 -0.001484 1.071256 3 1 0 0.982611 -0.003997 -0.440478 4 6 0 -1.034309 0.642870 -0.670197 5 1 0 -0.906476 0.859316 -1.716294 6 6 0 -2.326239 0.621006 -0.158132 7 1 0 -2.463255 0.657467 0.906364 8 1 0 -3.116116 1.096106 -0.713711 9 1 0 -3.814350 -1.316251 0.040697 10 6 0 -2.828576 -1.317141 -0.391276 11 1 0 -2.826649 -1.317379 -1.465174 12 6 0 -1.798135 -1.962351 0.282299 13 1 0 -1.931573 -2.177286 1.328007 14 6 0 -0.503497 -1.940846 -0.223234 15 1 0 -0.361602 -1.982506 -1.287054 16 1 0 0.283112 -2.414969 0.337657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074057 0.000000 3 H 1.076201 1.800637 0.000000 4 C 1.390009 2.127608 2.130534 0.000000 5 H 2.121694 3.056314 2.437552 1.075875 0.000000 6 C 2.413122 2.707516 3.379177 1.389882 2.121412 7 H 2.707129 2.559413 3.758392 2.127826 3.056573 8 H 3.379594 3.758758 4.252580 2.131017 2.437981 9 H 4.033562 4.168131 4.996436 3.474501 4.034333 10 C 3.142241 3.448993 4.031366 2.671859 3.191724 11 H 3.442537 4.022406 4.157576 2.772553 2.913439 12 C 2.673727 2.777857 3.477083 2.877126 3.570886 13 H 3.197538 2.923683 4.042672 3.570880 4.420355 14 C 2.013466 2.386370 2.450937 2.675281 3.198831 15 H 2.386490 3.101615 2.537341 2.779505 2.925250 16 H 2.451644 2.537868 2.628227 3.478757 4.044103 6 7 8 9 10 6 C 0.000000 7 H 1.073897 0.000000 8 H 1.076240 1.800909 0.000000 9 H 2.450912 2.543698 2.622238 0.000000 10 C 2.015716 2.390901 2.451612 1.076268 0.000000 11 H 2.390837 3.107453 2.544287 1.800889 1.073899 12 C 2.673313 2.774038 3.476099 2.130948 1.389895 13 H 3.192931 2.914841 4.035697 2.437909 2.121415 14 C 3.144791 3.444978 4.036015 3.379575 2.413139 15 H 3.451454 4.024610 4.170602 3.758761 2.707598 16 H 4.033815 4.160027 4.998777 4.252595 3.379227 11 12 13 14 15 11 H 0.000000 12 C 2.127790 0.000000 13 H 3.056544 1.075876 0.000000 14 C 2.707058 1.390005 2.121710 0.000000 15 H 2.559410 2.127651 3.056352 1.074049 0.000000 16 H 3.758393 2.130615 2.437646 1.076172 1.800657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957770 1.219308 -0.253710 2 1 0 0.805687 1.293329 -1.314365 3 1 0 1.269349 2.141831 0.204633 4 6 0 1.411629 0.017273 0.276618 5 1 0 1.802413 0.019752 1.279010 6 6 0 0.990052 -1.193590 -0.259904 7 1 0 0.836225 -1.265896 -1.320264 8 1 0 1.325322 -2.110366 0.193317 9 1 0 -1.268118 -2.143924 -0.192786 10 6 0 -0.957284 -1.218369 0.260075 11 1 0 -0.801588 -1.286228 1.320459 12 6 0 -1.411562 -0.019464 -0.276642 13 1 0 -1.802263 -0.027760 -1.279035 14 6 0 -0.990590 1.194531 0.253560 15 1 0 -0.840601 1.272877 1.314195 16 1 0 -1.326519 2.108252 -0.205146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883979 4.0470488 2.4756024 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.8649099403 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= 4899809. SCF Done: E(RHF) = -231.619311738 A.U. after 13 cycles Convg = 0.9661D-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 0.000133642 0.000318104 0.000018065 2 1 -0.000054122 0.000118499 0.000210424 3 1 -0.000100985 0.000111617 0.000013101 4 6 -0.000328480 -0.000142099 0.000103419 5 1 0.000014001 0.000075677 0.000030061 6 6 0.000569032 0.000425947 -0.000738098 7 1 0.000016194 -0.000103861 0.000276683 8 1 0.000216529 0.000075831 0.000038798 9 1 0.000158520 -0.000204885 -0.000031288 10 6 -0.000028923 -0.000706821 0.000801016 11 1 0.000097316 0.000070815 -0.000266907 12 6 -0.000271382 0.000288684 -0.000155239 13 1 -0.000016248 -0.000072525 -0.000030205 14 6 -0.000200967 -0.000156629 -0.000035383 15 1 -0.000080792 -0.000077144 -0.000225683 16 1 -0.000123335 -0.000021210 -0.000008765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801016 RMS 0.000256967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000627367 RMS 0.000211842 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.04817 0.00848 0.02210 0.02226 0.02252 Eigenvalues --- 0.02293 0.02305 0.02348 0.02463 0.02495 Eigenvalues --- 0.02816 0.02865 0.03012 0.03193 0.04306 Eigenvalues --- 0.09170 0.14016 0.14538 0.15430 0.15543 Eigenvalues --- 0.15575 0.15965 0.16000 0.16003 0.16059 Eigenvalues --- 0.16187 0.18065 0.26626 0.33007 0.33665 Eigenvalues --- 0.34412 0.34841 0.36499 0.36500 0.36507 Eigenvalues --- 0.36662 0.36798 0.38914 0.44638 0.47443 Eigenvalues --- 0.48397 0.492021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01186 0.00854 0.09900 -0.38664 -0.12437 R6 R7 R8 R9 R10 1 -0.23412 -0.12268 -0.21598 0.00001 -0.10544 R11 R12 R13 R14 R15 1 -0.00245 -0.01505 0.23805 0.41505 0.12413 R16 R17 R18 R19 R20 1 0.12276 0.21997 -0.01719 -0.00263 -0.10621 R21 R22 R23 R24 A1 1 0.00000 0.09959 0.01211 0.01069 -0.02999 A2 A3 A4 A5 A6 1 -0.05050 -0.06410 -0.00030 -0.00979 0.00798 A7 A8 A9 A10 A11 1 0.04805 0.06648 0.03689 0.03758 0.07065 A12 A13 A14 A15 A16 1 0.04905 0.00885 -0.00989 -0.00109 -0.05141 A17 A18 D1 D2 D3 1 -0.06818 -0.03057 -0.11895 -0.12379 0.15310 D4 D5 D6 D7 D8 1 0.14827 -0.12038 0.16900 -0.12688 0.16250 D9 D10 D11 D12 D13 1 0.17248 0.17921 -0.12745 -0.12072 -0.12452 D14 D15 D16 1 0.15823 -0.11979 0.16296 RFO step: Lambda0=1.287397348D-06 Lambda=-2.71394202D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00883543 RMS(Int)= 0.00003457 Iteration 2 RMS(Cart)= 0.00007651 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02967 0.00007 0.00000 0.00015 0.00015 2.02982 R2 2.03372 -0.00018 0.00000 -0.00044 -0.00044 2.03328 R3 2.62674 -0.00024 0.00000 -0.00123 -0.00123 2.62550 R4 3.80490 0.00008 0.00000 0.01038 0.01037 3.81526 R5 4.50981 0.00023 0.00000 0.01181 0.01181 4.52163 R6 4.63294 -0.00015 0.00000 0.00261 0.00262 4.63556 R7 4.50959 0.00026 0.00000 0.01274 0.01275 4.52233 R8 4.63160 0.00014 0.00000 0.00933 0.00933 4.64093 R9 2.03311 -0.00001 0.00000 -0.00004 -0.00004 2.03307 R10 2.62650 -0.00054 0.00000 -0.00097 -0.00097 2.62552 R11 2.02937 0.00042 0.00000 0.00080 0.00079 2.03017 R12 2.03380 -0.00027 0.00000 -0.00044 -0.00045 2.03335 R13 4.63155 0.00050 0.00000 0.01273 0.01274 4.64429 R14 3.80915 0.00029 0.00000 0.00672 0.00670 3.81586 R15 4.51803 -0.00026 0.00000 -0.00077 -0.00077 4.51726 R16 4.51815 -0.00028 0.00000 -0.00148 -0.00148 4.51667 R17 4.63288 0.00021 0.00000 0.00604 0.00605 4.63892 R18 2.03385 -0.00045 0.00000 -0.00071 -0.00071 2.03314 R19 2.02938 0.00041 0.00000 0.00077 0.00077 2.03014 R20 2.62652 -0.00063 0.00000 -0.00107 -0.00107 2.62545 R21 2.03311 -0.00001 0.00000 -0.00004 -0.00004 2.03307 R22 2.62673 -0.00018 0.00000 -0.00116 -0.00116 2.62557 R23 2.02966 0.00009 0.00000 0.00020 0.00019 2.02985 R24 2.03367 0.00000 0.00000 -0.00017 -0.00017 2.03350 A1 1.98504 0.00008 0.00000 0.00157 0.00156 1.98660 A2 2.07442 -0.00002 0.00000 0.00080 0.00080 2.07521 A3 2.07631 -0.00002 0.00000 0.00108 0.00108 2.07740 A4 2.06244 0.00009 0.00000 0.00040 0.00040 2.06284 A5 2.10258 -0.00021 0.00000 0.00029 0.00028 2.10286 A6 2.06217 0.00013 0.00000 0.00059 0.00059 2.06276 A7 2.07517 -0.00014 0.00000 -0.00076 -0.00076 2.07441 A8 2.07724 -0.00006 0.00000 -0.00047 -0.00047 2.07677 A9 1.98567 0.00011 0.00000 0.00054 0.00053 1.98621 A10 1.98559 0.00009 0.00000 0.00091 0.00091 1.98651 A11 2.07707 0.00008 0.00000 0.00037 0.00037 2.07743 A12 2.07509 -0.00014 0.00000 -0.00036 -0.00037 2.07472 A13 2.06215 0.00016 0.00000 0.00070 0.00070 2.06286 A14 2.10259 -0.00022 0.00000 0.00026 0.00025 2.10284 A15 2.06247 0.00006 0.00000 0.00029 0.00028 2.06275 A16 2.07450 -0.00002 0.00000 0.00038 0.00038 2.07488 A17 2.07649 -0.00016 0.00000 0.00024 0.00024 2.07673 A18 1.98512 0.00011 0.00000 0.00119 0.00119 1.98631 D1 2.86865 0.00008 0.00000 0.00358 0.00358 2.87223 D2 -0.63258 0.00012 0.00000 0.00765 0.00765 -0.62493 D3 0.31834 -0.00003 0.00000 -0.00320 -0.00321 0.31513 D4 3.10029 0.00002 0.00000 0.00087 0.00087 3.10116 D5 0.62867 0.00010 0.00000 -0.00160 -0.00160 0.62707 D6 -3.09979 -0.00001 0.00000 -0.00269 -0.00269 -3.10247 D7 -2.87251 0.00014 0.00000 0.00243 0.00243 -2.87008 D8 -0.31778 0.00002 0.00000 0.00134 0.00135 -0.31643 D9 -0.31839 0.00019 0.00000 0.00447 0.00447 -0.31392 D10 -3.10050 0.00016 0.00000 0.00055 0.00055 -3.09995 D11 -2.87250 0.00012 0.00000 0.00250 0.00250 -2.87000 D12 0.62858 0.00009 0.00000 -0.00142 -0.00142 0.62716 D13 -0.63253 0.00010 0.00000 0.00762 0.00763 -0.62491 D14 3.09968 0.00019 0.00000 0.00395 0.00395 3.10362 D15 2.86861 0.00006 0.00000 0.00362 0.00362 2.87223 D16 0.31763 0.00014 0.00000 -0.00005 -0.00005 0.31758 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.021583 0.001800 NO RMS Displacement 0.008901 0.001200 NO Predicted change in Energy=-1.293835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001302 0.000141 0.003302 2 1 0 -0.001151 0.000256 1.077437 3 1 0 0.986579 -0.000450 -0.429057 4 6 0 -1.030206 0.642144 -0.670593 5 1 0 -0.897341 0.858044 -1.716154 6 6 0 -2.323788 0.620740 -0.164105 7 1 0 -2.464563 0.660023 0.900224 8 1 0 -3.110971 1.094674 -0.724028 9 1 0 -3.815788 -1.320289 0.051285 10 6 0 -2.832662 -1.320740 -0.385756 11 1 0 -2.835451 -1.321649 -1.460057 12 6 0 -1.797910 -1.962870 0.282969 13 1 0 -1.926163 -2.180087 1.328833 14 6 0 -0.506500 -1.940045 -0.229028 15 1 0 -0.369840 -1.975935 -1.293845 16 1 0 0.283208 -2.415108 0.326513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074137 0.000000 3 H 1.075967 1.801425 0.000000 4 C 1.389357 2.127577 2.130420 0.000000 5 H 2.121341 3.056649 2.437783 1.075855 0.000000 6 C 2.412304 2.705747 3.378551 1.389367 2.121302 7 H 2.705625 2.556384 3.756807 2.127244 3.056278 8 H 3.378351 3.756861 4.251614 2.130075 2.437307 9 H 4.039309 4.165127 5.003542 3.483062 4.048001 10 C 3.150785 3.450133 4.041243 2.680092 3.203518 11 H 3.454810 4.027351 4.173300 2.781841 2.927954 12 C 2.677460 2.777299 3.480151 2.878324 3.572825 13 H 3.197741 2.919378 4.040428 3.572874 4.422744 14 C 2.018951 2.393114 2.455876 2.671507 3.192743 15 H 2.392742 3.108736 2.547601 2.771077 2.913424 16 H 2.453031 2.545334 2.626059 3.473624 4.034812 6 7 8 9 10 6 C 0.000000 7 H 1.074317 0.000000 8 H 1.076004 1.801377 0.000000 9 H 2.457652 2.543254 2.632475 0.000000 10 C 2.019264 2.390118 2.454813 1.075891 0.000000 11 H 2.390432 3.104111 2.540918 1.801449 1.074305 12 C 2.674222 2.775788 3.476600 2.130356 1.389329 13 H 3.198687 2.922295 4.042532 2.437635 2.121328 14 C 3.140759 3.445225 4.029617 3.378470 2.412288 15 H 3.440487 4.018717 4.155374 3.756835 2.705440 16 H 4.031563 4.163631 4.994262 4.251605 3.378404 11 12 13 14 15 11 H 0.000000 12 C 2.127391 0.000000 13 H 3.056407 1.075855 0.000000 14 C 2.705893 1.389389 2.121319 0.000000 15 H 2.556356 2.127417 3.056512 1.074151 0.000000 16 H 3.756796 2.130133 2.437457 1.076080 1.801362 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 -1.034862 -1.158717 -0.259107 2 1 0 -0.883665 -1.236435 -1.319706 3 1 0 -1.402469 -2.062315 0.194856 4 6 0 -1.410558 0.066482 0.277595 5 1 0 -1.801436 0.083973 1.279779 6 6 0 -0.915654 1.250635 -0.254565 7 1 0 -0.759455 1.316926 -1.315397 8 1 0 -1.193722 2.184164 0.202585 9 1 0 1.404138 2.060649 -0.204594 10 6 0 1.036414 1.159487 0.253911 11 1 0 0.887576 1.241952 1.314655 12 6 0 1.410493 -0.068447 -0.277578 13 1 0 1.801210 -0.090742 -1.279728 14 6 0 0.914159 -1.249694 0.259740 15 1 0 0.755988 -1.311008 1.320411 16 1 0 1.191885 -2.185638 -0.192838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908155 4.0370784 2.4730249 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7957134983 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= 4899809. SCF Done: E(RHF) = -231.619314755 A.U. after 12 cycles Convg = 0.5685D-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 -0.000346019 -0.000173866 -0.000386377 2 1 -0.000046408 -0.000055618 0.000069762 3 1 0.000013338 0.000045879 -0.000015400 4 6 -0.000264801 0.000085739 0.000021922 5 1 0.000032960 0.000005580 0.000011269 6 6 -0.000176052 0.000453678 0.000176047 7 1 0.000019365 0.000061992 -0.000037798 8 1 0.000020646 0.000079300 0.000022341 9 1 -0.000040552 0.000045899 0.000053790 10 6 0.000505207 -0.000002873 -0.000240005 11 1 -0.000000812 -0.000053277 0.000029153 12 6 0.000020860 -0.000014250 -0.000033481 13 1 0.000007329 -0.000014586 -0.000007894 14 6 0.000329083 -0.000364261 0.000465792 15 1 0.000009651 0.000049909 -0.000060083 16 1 -0.000083795 -0.000149245 -0.000069039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505207 RMS 0.000176494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000776251 RMS 0.000253208 Search for a saddle point. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.04858 0.00783 0.01182 0.02226 0.02253 Eigenvalues --- 0.02264 0.02347 0.02366 0.02459 0.02724 Eigenvalues --- 0.02818 0.02831 0.02859 0.04164 0.09065 Eigenvalues --- 0.11685 0.14034 0.14837 0.15443 0.15553 Eigenvalues --- 0.15581 0.15977 0.16000 0.16022 0.16192 Eigenvalues --- 0.18075 0.19079 0.26639 0.33024 0.33662 Eigenvalues --- 0.34417 0.34845 0.36499 0.36501 0.36662 Eigenvalues --- 0.36713 0.38956 0.39932 0.44640 0.47950 Eigenvalues --- 0.48454 0.492661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01231 0.00969 0.09956 -0.38363 -0.10959 R6 R7 R8 R9 R10 1 -0.23484 -0.10886 -0.23435 -0.00012 -0.10639 R11 R12 R13 R14 R15 1 -0.00158 -0.01791 0.23112 0.41912 0.11795 R16 R17 R18 R19 R20 1 0.11774 0.23156 -0.01626 -0.00152 -0.10594 R21 R22 R23 R24 A1 1 -0.00015 0.09900 0.01223 0.00829 -0.02766 A2 A3 A4 A5 A6 1 -0.04940 -0.06527 -0.00050 -0.01001 0.00917 A7 A8 A9 A10 A11 1 0.04843 0.07049 0.03830 0.03839 0.06840 A12 A13 A14 A15 A16 1 0.04860 0.00874 -0.00986 -0.00001 -0.04938 A17 A18 D1 D2 D3 1 -0.06350 -0.02863 -0.11361 -0.11585 0.15724 D4 D5 D6 D7 D8 1 0.15500 -0.12093 0.17858 -0.12509 0.17441 D9 D10 D11 D12 D13 1 0.17381 0.17725 -0.12392 -0.12048 -0.11507 D14 D15 D16 1 0.15318 -0.11337 0.15488 RFO step: Lambda0=1.547140201D-08 Lambda=-1.91802537D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00465418 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02982 0.00023 0.00000 0.00035 0.00035 2.03017 R2 2.03328 0.00023 0.00000 0.00018 0.00018 2.03347 R3 2.62550 0.00015 0.00000 -0.00020 -0.00020 2.62530 R4 3.81526 0.00007 0.00000 0.00433 0.00433 3.81960 R5 4.52163 -0.00019 0.00000 0.00518 0.00518 4.52681 R6 4.63556 0.00078 0.00000 0.00596 0.00596 4.64152 R7 4.52233 -0.00029 0.00000 0.00463 0.00463 4.52696 R8 4.64093 -0.00036 0.00000 -0.00352 -0.00352 4.63741 R9 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R10 2.62552 -0.00022 0.00000 -0.00052 -0.00052 2.62500 R11 2.03017 -0.00017 0.00000 -0.00020 -0.00020 2.02997 R12 2.03335 -0.00030 0.00000 -0.00033 -0.00033 2.03303 R13 4.64429 -0.00062 0.00000 -0.00332 -0.00332 4.64097 R14 3.81586 0.00003 0.00000 0.00361 0.00361 3.81947 R15 4.51726 0.00014 0.00000 0.00240 0.00240 4.51966 R16 4.51667 0.00023 0.00000 0.00336 0.00336 4.52002 R17 4.63892 0.00052 0.00000 0.00604 0.00604 4.64496 R18 2.03314 0.00042 0.00000 0.00048 0.00048 2.03362 R19 2.03014 -0.00011 0.00000 -0.00013 -0.00013 2.03002 R20 2.62545 0.00007 0.00000 -0.00028 -0.00028 2.62518 R21 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R22 2.62557 -0.00013 0.00000 -0.00046 -0.00046 2.62511 R23 2.02985 0.00016 0.00000 0.00027 0.00027 2.03012 R24 2.03350 -0.00049 0.00000 -0.00063 -0.00063 2.03287 A1 1.98660 0.00007 0.00000 0.00044 0.00044 1.98703 A2 2.07521 -0.00011 0.00000 -0.00034 -0.00034 2.07487 A3 2.07740 -0.00021 0.00000 -0.00038 -0.00038 2.07702 A4 2.06284 -0.00005 0.00000 -0.00005 -0.00005 2.06279 A5 2.10286 -0.00002 0.00000 0.00016 0.00016 2.10302 A6 2.06276 0.00007 0.00000 0.00030 0.00030 2.06306 A7 2.07441 0.00005 0.00000 0.00068 0.00067 2.07509 A8 2.07677 0.00022 0.00000 0.00109 0.00108 2.07785 A9 1.98621 -0.00004 0.00000 0.00076 0.00075 1.98696 A10 1.98651 0.00005 0.00000 0.00023 0.00023 1.98674 A11 2.07743 -0.00031 0.00000 -0.00088 -0.00088 2.07656 A12 2.07472 0.00006 0.00000 0.00004 0.00004 2.07477 A13 2.06286 -0.00007 0.00000 0.00001 0.00001 2.06286 A14 2.10284 -0.00002 0.00000 0.00017 0.00017 2.10302 A15 2.06275 0.00008 0.00000 0.00032 0.00032 2.06308 A16 2.07488 -0.00012 0.00000 0.00031 0.00031 2.07519 A17 2.07673 0.00032 0.00000 0.00158 0.00158 2.07831 A18 1.98631 -0.00003 0.00000 0.00094 0.00093 1.98724 D1 2.87223 -0.00016 0.00000 0.00073 0.00073 2.87296 D2 -0.62493 -0.00016 0.00000 0.00209 0.00209 -0.62284 D3 0.31513 0.00029 0.00000 0.00111 0.00111 0.31624 D4 3.10116 0.00030 0.00000 0.00246 0.00246 3.10362 D5 0.62707 -0.00011 0.00000 -0.00124 -0.00124 0.62582 D6 -3.10247 0.00029 0.00000 0.00361 0.00361 -3.09886 D7 -2.87008 -0.00013 0.00000 0.00004 0.00004 -2.87003 D8 -0.31643 0.00028 0.00000 0.00490 0.00490 -0.31154 D9 -0.31392 -0.00037 0.00000 -0.00029 -0.00029 -0.31421 D10 -3.09995 -0.00039 0.00000 -0.00193 -0.00193 -3.10187 D11 -2.87000 -0.00004 0.00000 0.00075 0.00075 -2.86926 D12 0.62716 -0.00005 0.00000 -0.00089 -0.00089 0.62626 D13 -0.62491 -0.00009 0.00000 0.00226 0.00226 -0.62265 D14 3.10362 -0.00038 0.00000 -0.00323 -0.00323 3.10040 D15 2.87223 -0.00007 0.00000 0.00068 0.00068 2.87292 D16 0.31758 -0.00037 0.00000 -0.00480 -0.00480 0.31278 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.010929 0.001800 NO RMS Displacement 0.004665 0.001200 NO Predicted change in Energy=-9.584277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003042 -0.001176 0.003920 2 1 0 -0.006805 -0.001228 1.078235 3 1 0 0.982661 -0.002945 -0.427708 4 6 0 -1.032646 0.642931 -0.670661 5 1 0 -0.898638 0.858302 -1.716180 6 6 0 -2.326076 0.625987 -0.164372 7 1 0 -2.467504 0.665807 0.899745 8 1 0 -3.113042 1.098258 -0.725673 9 1 0 -3.811325 -1.317741 0.053312 10 6 0 -2.828424 -1.319311 -0.384856 11 1 0 -2.832087 -1.320266 -1.459088 12 6 0 -1.794841 -1.963863 0.283044 13 1 0 -1.923094 -2.181316 1.328852 14 6 0 -0.504129 -1.945273 -0.230228 15 1 0 -0.368406 -1.980260 -1.295338 16 1 0 0.286155 -2.419057 0.324940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074322 0.000000 3 H 1.076065 1.801918 0.000000 4 C 1.389251 2.127423 2.130175 0.000000 5 H 2.121211 3.056618 2.437456 1.075850 0.000000 6 C 2.412083 2.704901 3.378260 1.389092 2.121240 7 H 2.705724 2.555745 3.756727 2.127326 3.056380 8 H 3.378337 3.756549 4.251613 2.130351 2.437677 9 H 4.029739 4.154280 4.994233 3.476985 4.043514 10 C 3.141880 3.440859 4.032248 2.675237 3.199764 11 H 3.447302 4.019961 4.165499 2.777363 2.924120 12 C 2.672189 2.771523 3.473454 2.878518 3.572770 13 H 3.192970 2.913375 4.034131 3.573139 4.422783 14 C 2.021244 2.395562 2.454013 2.678080 3.197455 15 H 2.395483 3.111458 2.547144 2.777151 2.918165 16 H 2.456184 2.549349 2.624729 3.479401 4.038686 6 7 8 9 10 6 C 0.000000 7 H 1.074213 0.000000 8 H 1.075832 1.801588 0.000000 9 H 2.455896 2.541016 2.632768 0.000000 10 C 2.021175 2.391894 2.458008 1.076145 0.000000 11 H 2.391702 3.105077 2.542851 1.801740 1.074238 12 C 2.681364 2.783515 3.483066 2.129895 1.389183 13 H 3.205162 2.930294 4.048785 2.436838 2.121196 14 C 3.152016 3.456794 4.039180 3.378126 2.412071 15 H 3.450229 4.028185 4.163510 3.756524 2.705091 16 H 4.041717 4.174857 5.002983 4.251590 3.378440 11 12 13 14 15 11 H 0.000000 12 C 2.127233 0.000000 13 H 3.056189 1.075849 0.000000 14 C 2.705572 1.389148 2.121299 0.000000 15 H 2.555803 2.127504 3.056772 1.074292 0.000000 16 H 3.756799 2.130611 2.438266 1.075747 1.801748 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917029 -1.248169 -0.260537 2 1 0 -0.759249 -1.308583 -1.321490 3 1 0 -1.195029 -2.184047 0.191972 4 6 0 -1.410504 -0.066555 0.278247 5 1 0 -1.800392 -0.088964 1.280713 6 6 0 -1.035908 1.160972 -0.253198 7 1 0 -0.887817 1.243915 -1.313916 8 1 0 -1.400430 2.062576 0.206853 9 1 0 1.197176 2.181971 -0.205035 10 6 0 0.918645 1.249258 0.253829 11 1 0 0.763482 1.316695 1.314661 12 6 0 1.410699 0.064068 -0.278184 13 1 0 1.801374 0.080403 -1.280460 14 6 0 1.034094 -1.160041 0.259830 15 1 0 0.882450 -1.236331 1.320625 16 1 0 1.398451 -2.064838 -0.193843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908135 4.0332910 2.4719910 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7613398136 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= 4899809. SCF Done: E(RHF) = -231.619312353 A.U. after 11 cycles Convg = 0.4817D-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 0.000456251 0.000031902 -0.000494136 2 1 -0.000002883 -0.000140523 -0.000086790 3 1 0.000000322 0.000218644 0.000107614 4 6 0.000155358 0.000104577 0.000045237 5 1 -0.000000906 -0.000020028 0.000001402 6 6 0.000238501 -0.000483890 0.000182292 7 1 0.000019225 0.000025388 0.000026767 8 1 -0.000038117 0.000076362 -0.000041428 9 1 0.000058743 -0.000105472 -0.000127683 10 6 -0.000500278 -0.000152212 -0.000015646 11 1 -0.000012984 -0.000016163 -0.000004208 12 6 -0.000233121 -0.000089333 -0.000041279 13 1 0.000050421 0.000026652 0.000004933 14 6 -0.000256966 0.000620483 0.000314847 15 1 0.000034622 0.000117862 0.000064416 16 1 0.000031813 -0.000214250 0.000063663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620483 RMS 0.000199229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000832058 RMS 0.000269594 Search for a saddle point. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.04910 0.00666 0.01618 0.02227 0.02254 Eigenvalues --- 0.02264 0.02348 0.02456 0.02670 0.02811 Eigenvalues --- 0.02820 0.02854 0.03416 0.07183 0.09202 Eigenvalues --- 0.12437 0.14050 0.14951 0.15460 0.15557 Eigenvalues --- 0.15590 0.15966 0.16000 0.16196 0.16502 Eigenvalues --- 0.18078 0.22311 0.26661 0.33024 0.33665 Eigenvalues --- 0.34428 0.34856 0.36499 0.36502 0.36662 Eigenvalues --- 0.37767 0.39135 0.42901 0.44639 0.48522 Eigenvalues --- 0.49185 0.496091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01034 0.01181 0.10033 -0.39491 -0.12133 R6 R7 R8 R9 R10 1 -0.23596 -0.12223 -0.23768 -0.00008 -0.10541 R11 R12 R13 R14 R15 1 -0.00007 -0.01956 0.22927 0.40842 0.10720 R16 R17 R18 R19 R20 1 0.10626 0.23150 -0.01638 0.00013 -0.10453 R21 R22 R23 R24 A1 1 -0.00009 0.09929 0.01023 0.00877 -0.02961 A2 A3 A4 A5 A6 1 -0.04736 -0.06798 -0.00117 -0.01035 0.00919 A7 A8 A9 A10 A11 1 0.04585 0.07103 0.03556 0.03745 0.06846 A12 A13 A14 A15 A16 1 0.04695 0.00821 -0.01048 -0.00049 -0.04770 A17 A18 D1 D2 D3 1 -0.06477 -0.03077 -0.11324 -0.11865 0.16266 D4 D5 D6 D7 D8 1 0.15725 -0.11979 0.17301 -0.12726 0.16554 D9 D10 D11 D12 D13 1 0.16389 0.17257 -0.12810 -0.11942 -0.11801 D14 D15 D16 1 0.15719 -0.11106 0.16415 RFO step: Lambda0=6.900586661D-09 Lambda=-2.11234400D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00582926 RMS(Int)= 0.00001893 Iteration 2 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03017 0.00011 0.00000 -0.00027 -0.00027 2.02990 R2 2.03347 -0.00053 0.00000 0.00008 0.00008 2.03355 R3 2.62530 -0.00012 0.00000 0.00017 0.00017 2.62548 R4 3.81960 0.00003 0.00000 -0.00374 -0.00375 3.81585 R5 4.52681 -0.00043 0.00000 -0.00860 -0.00860 4.51821 R6 4.64152 -0.00027 0.00000 0.00136 0.00136 4.64288 R7 4.52696 -0.00036 0.00000 -0.00882 -0.00882 4.51814 R8 4.63741 0.00083 0.00000 0.00516 0.00517 4.64258 R9 2.03306 -0.00001 0.00000 0.00001 0.00001 2.03307 R10 2.62500 0.00019 0.00000 0.00049 0.00049 2.62550 R11 2.02997 -0.00003 0.00000 0.00005 0.00005 2.03002 R12 2.03303 0.00043 0.00000 0.00015 0.00015 2.03317 R13 4.64097 0.00051 0.00000 0.00168 0.00168 4.64265 R14 3.81947 -0.00003 0.00000 -0.00378 -0.00379 3.81568 R15 4.51966 0.00020 0.00000 -0.00110 -0.00110 4.51856 R16 4.52002 0.00010 0.00000 -0.00170 -0.00170 4.51833 R17 4.64496 -0.00060 0.00000 -0.00191 -0.00190 4.64306 R18 2.03362 -0.00040 0.00000 -0.00015 -0.00015 2.03346 R19 2.03002 -0.00011 0.00000 0.00003 0.00003 2.03004 R20 2.62518 -0.00011 0.00000 0.00040 0.00040 2.62558 R21 2.03306 -0.00001 0.00000 0.00002 0.00002 2.03308 R22 2.62511 0.00021 0.00000 0.00027 0.00027 2.62538 R23 2.03012 0.00017 0.00000 -0.00023 -0.00023 2.02988 R24 2.03287 0.00031 0.00000 0.00038 0.00038 2.03325 A1 1.98703 -0.00008 0.00000 -0.00078 -0.00078 1.98625 A2 2.07487 -0.00011 0.00000 -0.00004 -0.00004 2.07483 A3 2.07702 0.00033 0.00000 -0.00033 -0.00033 2.07669 A4 2.06279 0.00008 0.00000 -0.00005 -0.00005 2.06274 A5 2.10302 0.00001 0.00000 -0.00005 -0.00005 2.10297 A6 2.06306 -0.00010 0.00000 -0.00020 -0.00020 2.06286 A7 2.07509 0.00005 0.00000 -0.00058 -0.00059 2.07450 A8 2.07785 -0.00034 0.00000 -0.00073 -0.00074 2.07712 A9 1.98696 0.00005 0.00000 -0.00085 -0.00085 1.98611 A10 1.98674 -0.00008 0.00000 -0.00046 -0.00046 1.98627 A11 2.07656 0.00027 0.00000 0.00023 0.00023 2.07679 A12 2.07477 0.00004 0.00000 -0.00021 -0.00021 2.07456 A13 2.06286 0.00005 0.00000 -0.00014 -0.00014 2.06272 A14 2.10302 0.00002 0.00000 -0.00010 -0.00010 2.10291 A15 2.06308 -0.00008 0.00000 -0.00027 -0.00027 2.06281 A16 2.07519 -0.00008 0.00000 -0.00048 -0.00048 2.07471 A17 2.07831 -0.00027 0.00000 -0.00129 -0.00129 2.07701 A18 1.98724 0.00005 0.00000 -0.00111 -0.00112 1.98612 D1 2.87296 -0.00011 0.00000 -0.00186 -0.00186 2.87110 D2 -0.62284 -0.00015 0.00000 -0.00283 -0.00283 -0.62567 D3 0.31624 -0.00035 0.00000 0.00052 0.00051 0.31675 D4 3.10362 -0.00039 0.00000 -0.00046 -0.00046 3.10316 D5 0.62582 -0.00003 0.00000 -0.00056 -0.00056 0.62526 D6 -3.09886 -0.00045 0.00000 -0.00484 -0.00484 -3.10370 D7 -2.87003 -0.00004 0.00000 -0.00150 -0.00150 -2.87154 D8 -0.31154 -0.00045 0.00000 -0.00578 -0.00578 -0.31731 D9 -0.31421 0.00022 0.00000 -0.00355 -0.00355 -0.31777 D10 -3.10187 0.00026 0.00000 -0.00190 -0.00189 -3.10377 D11 -2.86926 -0.00016 0.00000 -0.00259 -0.00259 -2.87185 D12 0.62626 -0.00013 0.00000 -0.00093 -0.00093 0.62533 D13 -0.62265 -0.00022 0.00000 -0.00285 -0.00285 -0.62550 D14 3.10040 0.00032 0.00000 0.00284 0.00283 3.10323 D15 2.87292 -0.00021 0.00000 -0.00122 -0.00121 2.87170 D16 0.31278 0.00033 0.00000 0.00447 0.00447 0.31725 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.014089 0.001800 NO RMS Displacement 0.005826 0.001200 NO Predicted change in Energy=-1.055812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000416 -0.000740 -0.000195 2 1 0 -0.000265 -0.000649 1.073982 3 1 0 0.984089 -0.000072 -0.434656 4 6 0 -1.032825 0.642911 -0.671103 5 1 0 -0.901996 0.859758 -1.716727 6 6 0 -2.325243 0.622616 -0.161648 7 1 0 -2.463544 0.659553 0.903011 8 1 0 -3.113143 1.098730 -0.718523 9 1 0 -3.814461 -1.320311 0.045857 10 6 0 -2.829720 -1.319378 -0.387959 11 1 0 -2.829163 -1.319560 -1.462212 12 6 0 -1.797507 -1.963009 0.283380 13 1 0 -1.928505 -2.179293 1.329100 14 6 0 -0.505030 -1.942877 -0.225767 15 1 0 -0.366271 -1.980230 -1.290281 16 1 0 0.282754 -2.418600 0.331685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074177 0.000000 3 H 1.076108 1.801372 0.000000 4 C 1.389342 2.127363 2.130088 0.000000 5 H 2.121269 3.056383 2.437280 1.075857 0.000000 6 C 2.412355 2.705691 3.378454 1.389353 2.121353 7 H 2.705322 2.555943 3.756413 2.127222 3.056394 8 H 3.378446 3.756557 4.251501 2.130198 2.437763 9 H 4.036128 4.164930 5.000001 3.479335 4.042506 10 C 3.145493 3.447047 4.035826 2.675739 3.198496 11 H 3.446533 4.021750 4.163870 2.775604 2.920305 12 C 2.675902 2.775966 3.479365 2.878645 3.573567 13 H 3.198538 2.920562 4.042653 3.573218 4.423416 14 C 2.019261 2.390896 2.456746 2.676414 3.199267 15 H 2.390932 3.105228 2.544916 2.776426 2.921368 16 H 2.456904 2.545112 2.632191 3.479825 4.043174 6 7 8 9 10 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.075909 1.801174 0.000000 9 H 2.456785 2.545496 2.632087 0.000000 10 C 2.019172 2.390995 2.457000 1.076063 0.000000 11 H 2.391119 3.105615 2.545947 1.801412 1.074253 12 C 2.676194 2.775857 3.479793 2.130160 1.389396 13 H 3.198503 2.920079 4.042470 2.437497 2.121304 14 C 3.146274 3.447109 4.036884 3.378417 2.412310 15 H 3.447635 4.022131 4.165598 3.756430 2.705455 16 H 4.036585 4.164564 5.000666 4.251483 3.378412 11 12 13 14 15 11 H 0.000000 12 C 2.127306 0.000000 13 H 3.056426 1.075857 0.000000 14 C 2.705349 1.389292 2.121270 0.000000 15 H 2.555754 2.127238 3.056363 1.074169 0.000000 16 H 3.756325 2.130113 2.437575 1.075950 1.801159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971880 1.209614 0.256661 2 1 0 -0.817108 1.281160 1.317219 3 1 0 -1.293107 2.130307 -0.198471 4 6 0 -1.412329 0.005024 -0.277416 5 1 0 -1.804310 0.006452 -1.279323 6 6 0 -0.980886 -1.202725 0.256908 7 1 0 -0.826373 -1.274766 1.317533 8 1 0 -1.309084 -2.121163 -0.197337 9 1 0 1.293216 -2.130469 0.197415 10 6 0 0.971768 -1.209573 -0.257044 11 1 0 0.816888 -1.280417 -1.317710 12 6 0 1.412312 -0.005148 0.277466 13 1 0 1.803813 -0.006876 1.279560 14 6 0 0.981054 1.202719 -0.256581 15 1 0 0.826838 1.275318 -1.317140 16 1 0 1.308992 2.120985 0.198297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909801 4.0363229 2.4726036 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7883936127 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= 4899809. SCF Done: E(RHF) = -231.619321837 A.U. after 15 cycles Convg = 0.4816D-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 0.000120162 0.000138176 -0.000028571 2 1 -0.000005142 0.000054333 0.000049502 3 1 -0.000066568 -0.000047186 0.000023905 4 6 0.000025385 -0.000038501 0.000014416 5 1 0.000000827 0.000036083 0.000012711 6 6 0.000078788 0.000023721 0.000136889 7 1 0.000017191 0.000044966 0.000014476 8 1 -0.000058917 -0.000034871 -0.000081478 9 1 0.000042857 0.000060037 -0.000002492 10 6 -0.000069267 -0.000110962 -0.000038640 11 1 -0.000014085 -0.000049447 0.000002206 12 6 -0.000024266 0.000066863 -0.000012126 13 1 -0.000010833 -0.000056857 -0.000016898 14 6 -0.000052910 -0.000083988 -0.000066507 15 1 -0.000025482 -0.000044470 -0.000064265 16 1 0.000042261 0.000042103 0.000056871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138176 RMS 0.000056556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111151 RMS 0.000039844 Search for a saddle point. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.04932 0.00972 0.02183 0.02232 0.02256 Eigenvalues --- 0.02265 0.02349 0.02457 0.02797 0.02821 Eigenvalues --- 0.02861 0.02875 0.03895 0.07254 0.09241 Eigenvalues --- 0.12333 0.14027 0.14944 0.15457 0.15555 Eigenvalues --- 0.15586 0.15960 0.16001 0.16263 0.16548 Eigenvalues --- 0.18085 0.22448 0.26746 0.33031 0.33656 Eigenvalues --- 0.34426 0.34871 0.36499 0.36503 0.36663 Eigenvalues --- 0.37861 0.39155 0.43587 0.44649 0.48595 Eigenvalues --- 0.49271 0.502581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01060 0.01152 0.10027 -0.38883 -0.11573 R6 R7 R8 R9 R10 1 -0.23572 -0.11654 -0.23506 -0.00032 -0.10513 R11 R12 R13 R14 R15 1 0.00050 -0.01950 0.23245 0.41457 0.11075 R16 R17 R18 R19 R20 1 0.10989 0.23276 -0.01645 0.00059 -0.10390 R21 R22 R23 R24 A1 1 -0.00029 0.09929 0.01064 0.00886 -0.02896 A2 A3 A4 A5 A6 1 -0.04765 -0.06684 -0.00128 -0.00982 0.00925 A7 A8 A9 A10 A11 1 0.04588 0.07256 0.03674 0.03830 0.07009 A12 A13 A14 A15 A16 1 0.04696 0.00795 -0.00944 -0.00050 -0.04826 A17 A18 D1 D2 D3 1 -0.06370 -0.03081 -0.11215 -0.11604 0.15959 D4 D5 D6 D7 D8 1 0.15570 -0.12129 0.17439 -0.12728 0.16840 D9 D10 D11 D12 D13 1 0.16856 0.17479 -0.12780 -0.12156 -0.11489 D14 D15 D16 1 0.15631 -0.11033 0.16086 RFO step: Lambda0=2.918911959D-09 Lambda=-1.43197400D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071581 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02990 0.00001 0.00000 0.00014 0.00014 2.03004 R2 2.03355 -0.00009 0.00000 -0.00023 -0.00023 2.03332 R3 2.62548 -0.00004 0.00000 -0.00018 -0.00018 2.62529 R4 3.81585 0.00005 0.00000 0.00266 0.00266 3.81851 R5 4.51821 0.00006 0.00000 0.00281 0.00281 4.52102 R6 4.64288 -0.00006 0.00000 0.00074 0.00074 4.64361 R7 4.51814 0.00007 0.00000 0.00302 0.00302 4.52116 R8 4.64258 0.00003 0.00000 0.00111 0.00111 4.64369 R9 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03306 R10 2.62550 0.00002 0.00000 -0.00023 -0.00023 2.62527 R11 2.03002 -0.00001 0.00000 -0.00003 -0.00003 2.02999 R12 2.03317 0.00011 0.00000 0.00020 0.00020 2.03338 R13 4.64265 0.00003 0.00000 0.00089 0.00089 4.64354 R14 3.81568 0.00004 0.00000 0.00278 0.00278 3.81846 R15 4.51856 0.00004 0.00000 0.00268 0.00268 4.52124 R16 4.51833 0.00004 0.00000 0.00295 0.00295 4.52127 R17 4.64306 -0.00007 0.00000 0.00033 0.00033 4.64338 R18 2.03346 -0.00006 0.00000 -0.00012 -0.00012 2.03335 R19 2.03004 -0.00003 0.00000 -0.00006 -0.00006 2.02999 R20 2.62558 -0.00004 0.00000 -0.00031 -0.00031 2.62527 R21 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R22 2.62538 0.00002 0.00000 -0.00009 -0.00009 2.62529 R23 2.02988 0.00003 0.00000 0.00017 0.00017 2.03005 R24 2.03325 0.00008 0.00000 0.00009 0.00009 2.03334 A1 1.98625 0.00000 0.00000 0.00031 0.00031 1.98656 A2 2.07483 -0.00003 0.00000 -0.00015 -0.00015 2.07468 A3 2.07669 0.00006 0.00000 0.00042 0.00042 2.07711 A4 2.06274 0.00001 0.00000 0.00008 0.00008 2.06282 A5 2.10297 -0.00001 0.00000 0.00014 0.00014 2.10311 A6 2.06286 0.00000 0.00000 0.00002 0.00002 2.06288 A7 2.07450 0.00000 0.00000 0.00024 0.00024 2.07474 A8 2.07712 -0.00004 0.00000 0.00001 0.00001 2.07713 A9 1.98611 0.00003 0.00000 0.00044 0.00044 1.98655 A10 1.98627 -0.00001 0.00000 0.00027 0.00027 1.98655 A11 2.07679 0.00005 0.00000 0.00032 0.00032 2.07711 A12 2.07456 -0.00001 0.00000 0.00016 0.00016 2.07472 A13 2.06272 0.00001 0.00000 0.00013 0.00013 2.06285 A14 2.10291 -0.00001 0.00000 0.00019 0.00019 2.10310 A15 2.06281 0.00000 0.00000 0.00004 0.00003 2.06285 A16 2.07471 -0.00002 0.00000 -0.00005 -0.00005 2.07466 A17 2.07701 -0.00001 0.00000 0.00014 0.00014 2.07716 A18 1.98612 0.00003 0.00000 0.00044 0.00044 1.98657 D1 2.87110 0.00002 0.00000 -0.00005 -0.00005 2.87106 D2 -0.62567 0.00001 0.00000 0.00071 0.00071 -0.62496 D3 0.31675 -0.00005 0.00000 -0.00122 -0.00122 0.31553 D4 3.10316 -0.00006 0.00000 -0.00046 -0.00046 3.10270 D5 0.62526 0.00002 0.00000 -0.00038 -0.00038 0.62488 D6 -3.10370 0.00002 0.00000 0.00103 0.00103 -3.10267 D7 -2.87154 0.00001 0.00000 0.00039 0.00039 -2.87115 D8 -0.31731 0.00002 0.00000 0.00180 0.00180 -0.31552 D9 -0.31777 0.00007 0.00000 0.00221 0.00221 -0.31556 D10 -3.10377 0.00007 0.00000 0.00108 0.00108 -3.10269 D11 -2.87185 0.00001 0.00000 0.00073 0.00073 -2.87112 D12 0.62533 0.00001 0.00000 -0.00040 -0.00040 0.62494 D13 -0.62550 0.00000 0.00000 0.00056 0.00056 -0.62494 D14 3.10323 -0.00001 0.00000 -0.00056 -0.00056 3.10267 D15 2.87170 -0.00001 0.00000 -0.00059 -0.00059 2.87111 D16 0.31725 -0.00002 0.00000 -0.00171 -0.00171 0.31554 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001791 0.001800 YES RMS Displacement 0.000716 0.001200 YES Predicted change in Energy=-7.145130D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0761 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0193 -DE/DX = 0.0001 ! ! R5 R(1,15) 2.3909 -DE/DX = 0.0001 ! ! R6 R(1,16) 2.4569 -DE/DX = -0.0001 ! ! R7 R(2,14) 2.3909 -DE/DX = 0.0001 ! ! R8 R(3,14) 2.4567 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3894 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0759 -DE/DX = 0.0001 ! ! R13 R(6,9) 2.4568 -DE/DX = 0.0 ! ! R14 R(6,10) 2.0192 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3911 -DE/DX = 0.0 ! ! R16 R(7,10) 2.391 -DE/DX = 0.0 ! ! R17 R(8,10) 2.457 -DE/DX = -0.0001 ! ! R18 R(9,10) 1.0761 -DE/DX = -0.0001 ! ! R19 R(10,11) 1.0743 -DE/DX = 0.0 ! ! R20 R(10,12) 1.3894 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R22 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R24 R(14,16) 1.076 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 113.8037 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.879 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.9855 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 118.1863 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4913 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1931 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8602 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.01 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.7955 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.805 -DE/DX = 0.0 ! ! A11 A(9,10,12) 118.9911 -DE/DX = 0.0001 ! ! A12 A(11,10,12) 118.8634 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1851 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.4881 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1904 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8722 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.004 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.7965 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5021 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8484 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.1485 -DE/DX = -0.0001 ! ! D4 D(3,1,4,6) 177.7979 -DE/DX = -0.0001 ! ! D5 D(1,4,6,7) 35.8248 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.8289 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.5271 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.1808 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.2066 -DE/DX = 0.0001 ! ! D10 D(9,10,12,14) -177.8328 -DE/DX = 0.0001 ! ! D11 D(11,10,12,13) -164.5448 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.8289 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -35.8385 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 177.802 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 164.5364 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 18.1768 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000416 -0.000740 -0.000195 2 1 0 -0.000265 -0.000649 1.073982 3 1 0 0.984089 -0.000072 -0.434656 4 6 0 -1.032825 0.642911 -0.671103 5 1 0 -0.901996 0.859758 -1.716727 6 6 0 -2.325243 0.622616 -0.161648 7 1 0 -2.463544 0.659553 0.903011 8 1 0 -3.113143 1.098730 -0.718523 9 1 0 -3.814461 -1.320311 0.045857 10 6 0 -2.829720 -1.319378 -0.387959 11 1 0 -2.829163 -1.319560 -1.462212 12 6 0 -1.797507 -1.963009 0.283380 13 1 0 -1.928505 -2.179293 1.329100 14 6 0 -0.505030 -1.942877 -0.225767 15 1 0 -0.366271 -1.980230 -1.290281 16 1 0 0.282754 -2.418600 0.331685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074177 0.000000 3 H 1.076108 1.801372 0.000000 4 C 1.389342 2.127363 2.130088 0.000000 5 H 2.121269 3.056383 2.437280 1.075857 0.000000 6 C 2.412355 2.705691 3.378454 1.389353 2.121353 7 H 2.705322 2.555943 3.756413 2.127222 3.056394 8 H 3.378446 3.756557 4.251501 2.130198 2.437763 9 H 4.036128 4.164930 5.000001 3.479335 4.042506 10 C 3.145493 3.447047 4.035826 2.675739 3.198496 11 H 3.446533 4.021750 4.163870 2.775604 2.920305 12 C 2.675902 2.775966 3.479365 2.878645 3.573567 13 H 3.198538 2.920562 4.042653 3.573218 4.423416 14 C 2.019261 2.390896 2.456746 2.676414 3.199267 15 H 2.390932 3.105228 2.544916 2.776426 2.921368 16 H 2.456904 2.545112 2.632191 3.479825 4.043174 6 7 8 9 10 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.075909 1.801174 0.000000 9 H 2.456785 2.545496 2.632087 0.000000 10 C 2.019172 2.390995 2.457000 1.076063 0.000000 11 H 2.391119 3.105615 2.545947 1.801412 1.074253 12 C 2.676194 2.775857 3.479793 2.130160 1.389396 13 H 3.198503 2.920079 4.042470 2.437497 2.121304 14 C 3.146274 3.447109 4.036884 3.378417 2.412310 15 H 3.447635 4.022131 4.165598 3.756430 2.705455 16 H 4.036585 4.164564 5.000666 4.251483 3.378412 11 12 13 14 15 11 H 0.000000 12 C 2.127306 0.000000 13 H 3.056426 1.075857 0.000000 14 C 2.705349 1.389292 2.121270 0.000000 15 H 2.555754 2.127238 3.056363 1.074169 0.000000 16 H 3.756325 2.130113 2.437575 1.075950 1.801159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971880 1.209614 0.256661 2 1 0 -0.817108 1.281160 1.317219 3 1 0 -1.293107 2.130307 -0.198471 4 6 0 -1.412329 0.005024 -0.277416 5 1 0 -1.804310 0.006452 -1.279323 6 6 0 -0.980886 -1.202725 0.256908 7 1 0 -0.826373 -1.274766 1.317533 8 1 0 -1.309084 -2.121163 -0.197337 9 1 0 1.293216 -2.130469 0.197415 10 6 0 0.971768 -1.209573 -0.257044 11 1 0 0.816888 -1.280417 -1.317710 12 6 0 1.412312 -0.005148 0.277466 13 1 0 1.803813 -0.006876 1.279560 14 6 0 0.981054 1.202719 -0.256581 15 1 0 0.826838 1.275318 -1.317140 16 1 0 1.308992 2.120985 0.198297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909801 4.0363229 2.4726036 ********************************************************************** 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 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10064 -1.03220 -0.95535 -0.87199 Alpha occ. eigenvalues -- -0.76466 -0.74769 -0.65471 -0.63078 -0.60687 Alpha occ. eigenvalues -- -0.57218 -0.52885 -0.50794 -0.50754 -0.50290 Alpha occ. eigenvalues -- -0.47909 -0.33739 -0.28093 Alpha virt. eigenvalues -- 0.14391 0.20714 0.28006 0.28804 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34127 0.37756 0.38020 Alpha virt. eigenvalues -- 0.38451 0.38829 0.41864 0.53010 0.53984 Alpha virt. eigenvalues -- 0.57303 0.57349 0.87997 0.88847 0.89376 Alpha virt. eigenvalues -- 0.93599 0.97950 0.98266 1.06946 1.07132 Alpha virt. eigenvalues -- 1.07497 1.09167 1.12123 1.14730 1.20022 Alpha virt. eigenvalues -- 1.26133 1.28944 1.29570 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40638 1.41958 1.43387 Alpha virt. eigenvalues -- 1.45965 1.48861 1.61258 1.62704 1.67694 Alpha virt. eigenvalues -- 1.77718 1.95922 2.00084 2.28229 2.30868 Alpha virt. eigenvalues -- 2.75448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373756 0.397092 0.387637 0.438505 -0.042398 -0.112876 2 H 0.397092 0.474404 -0.024088 -0.049690 0.002274 0.000551 3 H 0.387637 -0.024088 0.471803 -0.044488 -0.002383 0.003388 4 C 0.438505 -0.049690 -0.044488 5.303947 0.407693 0.438345 5 H -0.042398 0.002274 -0.002383 0.407693 0.468786 -0.042392 6 C -0.112876 0.000551 0.003388 0.438345 -0.042392 5.373661 7 H 0.000550 0.001855 -0.000042 -0.049721 0.002275 0.397077 8 H 0.003385 -0.000042 -0.000062 -0.044447 -0.002378 0.387647 9 H 0.000187 -0.000011 0.000000 0.001087 -0.000016 -0.010560 10 C -0.018441 0.000462 0.000187 -0.056015 0.000215 0.093311 11 H 0.000463 -0.000005 -0.000011 -0.006417 0.000401 -0.021099 12 C -0.055996 -0.006419 0.001088 -0.052752 0.000011 -0.055941 13 H 0.000219 0.000401 -0.000017 0.000011 0.000004 0.000216 14 C 0.093142 -0.021105 -0.010550 -0.055903 0.000219 -0.018400 15 H -0.021097 0.000965 -0.000568 -0.006405 0.000399 0.000461 16 H -0.010540 -0.000568 -0.000293 0.001086 -0.000016 0.000186 7 8 9 10 11 12 1 C 0.000550 0.003385 0.000187 -0.018441 0.000463 -0.055996 2 H 0.001855 -0.000042 -0.000011 0.000462 -0.000005 -0.006419 3 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001088 4 C -0.049721 -0.044447 0.001087 -0.056015 -0.006417 -0.052752 5 H 0.002275 -0.002378 -0.000016 0.000215 0.000401 0.000011 6 C 0.397077 0.387647 -0.010560 0.093311 -0.021099 -0.055941 7 H 0.474473 -0.024096 -0.000567 -0.021109 0.000966 -0.006415 8 H -0.024096 0.471687 -0.000293 -0.010542 -0.000565 0.001086 9 H -0.000567 -0.000293 0.471755 0.387639 -0.024081 -0.044469 10 C -0.021109 -0.010542 0.387639 5.373762 0.397073 0.438398 11 H 0.000966 -0.000565 -0.024081 0.397073 0.474457 -0.049710 12 C -0.006415 0.001086 -0.044469 0.438398 -0.049710 5.303949 13 H 0.000402 -0.000016 -0.002381 -0.042403 0.002275 0.407692 14 C 0.000462 0.000186 0.003388 -0.112893 0.000550 0.438461 15 H -0.000005 -0.000011 -0.000042 0.000546 0.001856 -0.049701 16 H -0.000011 0.000000 -0.000062 0.003387 -0.000042 -0.044466 13 14 15 16 1 C 0.000219 0.093142 -0.021097 -0.010540 2 H 0.000401 -0.021105 0.000965 -0.000568 3 H -0.000017 -0.010550 -0.000568 -0.000293 4 C 0.000011 -0.055903 -0.006405 0.001086 5 H 0.000004 0.000219 0.000399 -0.000016 6 C 0.000216 -0.018400 0.000461 0.000186 7 H 0.000402 0.000462 -0.000005 -0.000011 8 H -0.000016 0.000186 -0.000011 0.000000 9 H -0.002381 0.003388 -0.000042 -0.000062 10 C -0.042403 -0.112893 0.000546 0.003387 11 H 0.002275 0.000550 0.001856 -0.000042 12 C 0.407692 0.438461 -0.049701 -0.044466 13 H 0.468820 -0.042404 0.002275 -0.002381 14 C -0.042404 5.373688 0.397083 0.387649 15 H 0.002275 0.397083 0.474412 -0.024099 16 H -0.002381 0.387649 -0.024099 0.471726 Mulliken atomic charges: 1 1 C -0.433590 2 H 0.223924 3 H 0.218399 4 C -0.224834 5 H 0.207305 6 C -0.433575 7 H 0.223903 8 H 0.218461 9 H 0.218426 10 C -0.433578 11 H 0.223888 12 C -0.224816 13 H 0.207286 14 C -0.433573 15 H 0.223930 16 H 0.218444 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008734 2 H 0.000000 3 H 0.000000 4 C -0.017529 5 H 0.000000 6 C 0.008789 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008736 11 H 0.000000 12 C -0.017530 13 H 0.000000 14 C 0.008801 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.7259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3755 YY= -35.6422 ZZ= -36.8806 XY= 0.0345 XZ= 2.0286 YZ= -0.0085 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4094 YY= 3.3239 ZZ= 2.0855 XY= 0.0345 XZ= 2.0286 YZ= -0.0085 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0047 YYY= -0.0014 ZZZ= 0.0006 XYY= 0.0004 XXY= -0.0038 XXZ= -0.0026 XZZ= 0.0003 YZZ= 0.0028 YYZ= 0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4041 YYYY= -308.2153 ZZZZ= -86.4914 XXXY= 0.2358 XXXZ= 13.2357 YYYX= 0.0816 YYYZ= -0.0494 ZZZX= 2.6651 ZZZY= -0.0106 XXYY= -111.4181 XXZZ= -73.4419 YYZZ= -68.8326 XXYZ= -0.0213 YYXZ= 4.0238 ZZXY= 0.0074 N-N= 2.317883936127D+02 E-N=-1.001917989872D+03 KE= 2.312278243105D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 H,6,B8,4,A7,1,D6,0 C,6,B9,4,A8,1,D7,0 H,10,B10,6,A9,4,D8,0 C,10,B11,6,A10,4,D9,0 H,12,B12,10,A11,6,D10,0 C,12,B13,10,A12,6,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.07417694 B2=1.07610782 B3=1.3893421 B4=1.07585663 B5=1.3893529 B6=1.07423967 B7=1.07590929 B8=2.45678491 B9=2.01917158 B10=1.07425293 B11=1.38939563 B12=1.0758572 B13=1.3892924 B14=1.07416886 B15=1.07595003 A1=113.80371554 A2=118.87903279 A3=118.1863207 A4=120.49133621 A5=118.86017897 A6=119.00999536 A7=127.32942571 A8=101.85074537 A9=96.43723546 A10=101.87450584 A11=118.18505611 A12=120.48807465 A13=118.87216359 A14=119.00402748 D1=-148.0130644 D2=164.50214754 D3=-35.84837148 D4=35.82478738 D5=-177.82889266 D6=-67.3001585 D7=-68.43370383 D8=-66.34576208 D9=54.99541984 D10=91.17185536 D11=-68.45437191 D12=-35.83846704 D13=177.80199803 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\19-Feb-2009\0\\# o pt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity\\Title Ca rd Required\\0,1\C,-0.0004161956,-0.00073968,-0.000194845\H,-0.0002648 037,-0.0006490723,1.0739820837\H,0.9840894241,-0.0000717001,-0.4346557 603\C,-1.0328246108,0.6429112549,-0.6711030515\H,-0.9019959149,0.85975 83961,-1.7167266219\C,-2.3252429718,0.622615894,-0.1616480753\H,-2.463 5444973,0.6595530955,0.9030111193\H,-3.1131425441,1.0987303554,-0.7185 233686\H,-3.8144609825,-1.3203106665,0.04585664\C,-2.8297197002,-1.319 3780435,-0.387959\H,-2.8291626818,-1.3195603599,-1.4622117733\C,-1.797 5069869,-1.9630093602,0.2833798575\H,-1.9285050619,-2.1792927278,1.329 099575\C,-0.5050297926,-1.9428769844,-0.2257672405\H,-0.3662713585,-1. 9802298251,-1.2902810299\H,0.2827537866,-2.4186003618,0.3316847967\\Ve rsion=EM64L-G03RevE.01\State=1-A\HF=-231.6193218\RMSD=4.816e-09\RMSF=5 .656e-05\Thermal=0.\Dipole=0.0000037,0.0001021,-0.0000289\PG=C01 [X(C6 H10)]\\@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 4 minutes 48.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 19 13:16:02 2009. 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: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0004161956,-0.00073968,-0.000194845 H,0,-0.0002648037,-0.0006490723,1.0739820837 H,0,0.9840894241,-0.0000717001,-0.4346557603 C,0,-1.0328246108,0.6429112549,-0.6711030515 H,0,-0.9019959149,0.8597583961,-1.7167266219 C,0,-2.3252429718,0.622615894,-0.1616480753 H,0,-2.4635444973,0.6595530955,0.9030111193 H,0,-3.1131425441,1.0987303554,-0.7185233686 H,0,-3.8144609825,-1.3203106665,0.04585664 C,0,-2.8297197002,-1.3193780435,-0.387959 H,0,-2.8291626818,-1.3195603599,-1.4622117733 C,0,-1.7975069869,-1.9630093602,0.2833798575 H,0,-1.9285050619,-2.1792927278,1.329099575 C,0,-0.5050297926,-1.9428769844,-0.2257672405 H,0,-0.3662713585,-1.9802298251,-1.2902810299 H,0,0.2827537866,-2.4186003618,0.3316847967 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0761 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0193 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3909 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4569 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.3909 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.4567 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3894 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(6,9) 2.4568 calculate D2E/DX2 analytically ! ! R14 R(6,10) 2.0192 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.3911 calculate D2E/DX2 analytically ! ! R16 R(7,10) 2.391 calculate D2E/DX2 analytically ! ! R17 R(8,10) 2.457 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0761 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.3894 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8037 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.879 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.9855 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1863 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.4913 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1931 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.8602 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.01 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.7955 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.805 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 118.9911 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8634 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.1851 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 120.4881 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1904 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.8722 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.004 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.7965 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5021 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8484 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.1485 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7979 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 35.8248 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -177.8289 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -164.5271 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -18.1808 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -18.2066 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) -177.8328 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -164.5448 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 35.8289 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -35.8385 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 177.802 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 164.5364 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 18.1768 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 -0.000416 -0.000740 -0.000195 2 1 0 -0.000265 -0.000649 1.073982 3 1 0 0.984089 -0.000072 -0.434656 4 6 0 -1.032825 0.642911 -0.671103 5 1 0 -0.901996 0.859758 -1.716727 6 6 0 -2.325243 0.622616 -0.161648 7 1 0 -2.463544 0.659553 0.903011 8 1 0 -3.113143 1.098730 -0.718523 9 1 0 -3.814461 -1.320311 0.045857 10 6 0 -2.829720 -1.319378 -0.387959 11 1 0 -2.829163 -1.319560 -1.462212 12 6 0 -1.797507 -1.963009 0.283380 13 1 0 -1.928505 -2.179293 1.329100 14 6 0 -0.505030 -1.942877 -0.225767 15 1 0 -0.366271 -1.980230 -1.290281 16 1 0 0.282754 -2.418600 0.331685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074177 0.000000 3 H 1.076108 1.801372 0.000000 4 C 1.389342 2.127363 2.130088 0.000000 5 H 2.121269 3.056383 2.437280 1.075857 0.000000 6 C 2.412355 2.705691 3.378454 1.389353 2.121353 7 H 2.705322 2.555943 3.756413 2.127222 3.056394 8 H 3.378446 3.756557 4.251501 2.130198 2.437763 9 H 4.036128 4.164930 5.000001 3.479335 4.042506 10 C 3.145493 3.447047 4.035826 2.675739 3.198496 11 H 3.446533 4.021750 4.163870 2.775604 2.920305 12 C 2.675902 2.775966 3.479365 2.878645 3.573567 13 H 3.198538 2.920562 4.042653 3.573218 4.423416 14 C 2.019261 2.390896 2.456746 2.676414 3.199267 15 H 2.390932 3.105228 2.544916 2.776426 2.921368 16 H 2.456904 2.545112 2.632191 3.479825 4.043174 6 7 8 9 10 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.075909 1.801174 0.000000 9 H 2.456785 2.545496 2.632087 0.000000 10 C 2.019172 2.390995 2.457000 1.076063 0.000000 11 H 2.391119 3.105615 2.545947 1.801412 1.074253 12 C 2.676194 2.775857 3.479793 2.130160 1.389396 13 H 3.198503 2.920079 4.042470 2.437497 2.121304 14 C 3.146274 3.447109 4.036884 3.378417 2.412310 15 H 3.447635 4.022131 4.165598 3.756430 2.705455 16 H 4.036585 4.164564 5.000666 4.251483 3.378412 11 12 13 14 15 11 H 0.000000 12 C 2.127306 0.000000 13 H 3.056426 1.075857 0.000000 14 C 2.705349 1.389292 2.121270 0.000000 15 H 2.555754 2.127238 3.056363 1.074169 0.000000 16 H 3.756325 2.130113 2.437575 1.075950 1.801159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971880 1.209614 0.256661 2 1 0 -0.817108 1.281160 1.317219 3 1 0 -1.293107 2.130307 -0.198471 4 6 0 -1.412329 0.005024 -0.277416 5 1 0 -1.804310 0.006452 -1.279323 6 6 0 -0.980886 -1.202725 0.256908 7 1 0 -0.826373 -1.274766 1.317533 8 1 0 -1.309084 -2.121163 -0.197337 9 1 0 1.293216 -2.130469 0.197415 10 6 0 0.971768 -1.209573 -0.257044 11 1 0 0.816888 -1.280417 -1.317710 12 6 0 1.412312 -0.005148 0.277466 13 1 0 1.803813 -0.006876 1.279560 14 6 0 0.981054 1.202719 -0.256581 15 1 0 0.826838 1.275318 -1.317140 16 1 0 1.308992 2.120985 0.198297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909801 4.0363229 2.4726036 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7883936127 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: chk.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= 4899809. SCF Done: E(RHF) = -231.619321837 A.U. after 1 cycles Convg = 0.9356D-09 -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= 4652346. 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= 9.61D-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= 4652682. 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. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.61 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 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10064 -1.03220 -0.95535 -0.87199 Alpha occ. eigenvalues -- -0.76466 -0.74769 -0.65471 -0.63078 -0.60687 Alpha occ. eigenvalues -- -0.57218 -0.52885 -0.50794 -0.50754 -0.50290 Alpha occ. eigenvalues -- -0.47909 -0.33739 -0.28093 Alpha virt. eigenvalues -- 0.14391 0.20714 0.28006 0.28804 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34127 0.37756 0.38020 Alpha virt. eigenvalues -- 0.38451 0.38829 0.41864 0.53010 0.53984 Alpha virt. eigenvalues -- 0.57303 0.57349 0.87997 0.88847 0.89376 Alpha virt. eigenvalues -- 0.93599 0.97950 0.98266 1.06946 1.07132 Alpha virt. eigenvalues -- 1.07497 1.09167 1.12123 1.14730 1.20022 Alpha virt. eigenvalues -- 1.26133 1.28944 1.29570 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40638 1.41958 1.43387 Alpha virt. eigenvalues -- 1.45965 1.48861 1.61258 1.62704 1.67694 Alpha virt. eigenvalues -- 1.77718 1.95922 2.00084 2.28229 2.30868 Alpha virt. eigenvalues -- 2.75448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373756 0.397092 0.387637 0.438505 -0.042398 -0.112876 2 H 0.397092 0.474404 -0.024088 -0.049690 0.002274 0.000551 3 H 0.387637 -0.024088 0.471803 -0.044488 -0.002383 0.003388 4 C 0.438505 -0.049690 -0.044488 5.303947 0.407693 0.438345 5 H -0.042398 0.002274 -0.002383 0.407693 0.468786 -0.042392 6 C -0.112876 0.000551 0.003388 0.438345 -0.042392 5.373661 7 H 0.000550 0.001855 -0.000042 -0.049721 0.002275 0.397077 8 H 0.003385 -0.000042 -0.000062 -0.044447 -0.002378 0.387647 9 H 0.000187 -0.000011 0.000000 0.001087 -0.000016 -0.010560 10 C -0.018441 0.000462 0.000187 -0.056015 0.000215 0.093311 11 H 0.000463 -0.000005 -0.000011 -0.006417 0.000401 -0.021099 12 C -0.055996 -0.006419 0.001088 -0.052752 0.000011 -0.055941 13 H 0.000219 0.000401 -0.000017 0.000011 0.000004 0.000216 14 C 0.093142 -0.021105 -0.010550 -0.055903 0.000219 -0.018400 15 H -0.021097 0.000965 -0.000568 -0.006405 0.000399 0.000461 16 H -0.010540 -0.000568 -0.000293 0.001086 -0.000016 0.000186 7 8 9 10 11 12 1 C 0.000550 0.003385 0.000187 -0.018441 0.000463 -0.055996 2 H 0.001855 -0.000042 -0.000011 0.000462 -0.000005 -0.006419 3 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001088 4 C -0.049721 -0.044447 0.001087 -0.056015 -0.006417 -0.052752 5 H 0.002275 -0.002378 -0.000016 0.000215 0.000401 0.000011 6 C 0.397077 0.387647 -0.010560 0.093311 -0.021099 -0.055941 7 H 0.474473 -0.024096 -0.000567 -0.021109 0.000966 -0.006415 8 H -0.024096 0.471687 -0.000293 -0.010542 -0.000565 0.001086 9 H -0.000567 -0.000293 0.471755 0.387639 -0.024081 -0.044469 10 C -0.021109 -0.010542 0.387639 5.373762 0.397073 0.438398 11 H 0.000966 -0.000565 -0.024081 0.397073 0.474457 -0.049710 12 C -0.006415 0.001086 -0.044469 0.438398 -0.049710 5.303949 13 H 0.000402 -0.000016 -0.002381 -0.042403 0.002275 0.407692 14 C 0.000462 0.000186 0.003388 -0.112893 0.000550 0.438461 15 H -0.000005 -0.000011 -0.000042 0.000546 0.001856 -0.049701 16 H -0.000011 0.000000 -0.000062 0.003387 -0.000042 -0.044466 13 14 15 16 1 C 0.000219 0.093142 -0.021097 -0.010540 2 H 0.000401 -0.021105 0.000965 -0.000568 3 H -0.000017 -0.010550 -0.000568 -0.000293 4 C 0.000011 -0.055903 -0.006405 0.001086 5 H 0.000004 0.000219 0.000399 -0.000016 6 C 0.000216 -0.018400 0.000461 0.000186 7 H 0.000402 0.000462 -0.000005 -0.000011 8 H -0.000016 0.000186 -0.000011 0.000000 9 H -0.002381 0.003388 -0.000042 -0.000062 10 C -0.042403 -0.112893 0.000546 0.003387 11 H 0.002275 0.000550 0.001856 -0.000042 12 C 0.407692 0.438461 -0.049701 -0.044466 13 H 0.468820 -0.042404 0.002275 -0.002381 14 C -0.042404 5.373688 0.397083 0.387649 15 H 0.002275 0.397083 0.474412 -0.024099 16 H -0.002381 0.387649 -0.024099 0.471726 Mulliken atomic charges: 1 1 C -0.433590 2 H 0.223924 3 H 0.218399 4 C -0.224834 5 H 0.207305 6 C -0.433575 7 H 0.223903 8 H 0.218461 9 H 0.218426 10 C -0.433578 11 H 0.223888 12 C -0.224816 13 H 0.207286 14 C -0.433573 15 H 0.223930 16 H 0.218444 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008734 2 H 0.000000 3 H 0.000000 4 C -0.017529 5 H 0.000000 6 C 0.008789 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008736 11 H 0.000000 12 C -0.017530 13 H 0.000000 14 C 0.008801 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084172 2 H -0.009747 3 H 0.018107 4 C -0.212801 5 H 0.027494 6 C 0.084416 7 H -0.009790 8 H 0.018139 9 H 0.018119 10 C 0.084236 11 H -0.009787 12 C -0.212872 13 H 0.027500 14 C 0.084423 15 H -0.009745 16 H 0.018135 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092533 2 H 0.000000 3 H 0.000000 4 C -0.185307 5 H 0.000000 6 C 0.092765 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092568 11 H 0.000000 12 C -0.185372 13 H 0.000000 14 C 0.092813 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.7259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3755 YY= -35.6422 ZZ= -36.8806 XY= 0.0345 XZ= 2.0286 YZ= -0.0085 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4094 YY= 3.3239 ZZ= 2.0855 XY= 0.0345 XZ= 2.0286 YZ= -0.0085 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0047 YYY= -0.0014 ZZZ= 0.0006 XYY= 0.0004 XXY= -0.0038 XXZ= -0.0026 XZZ= 0.0003 YZZ= 0.0028 YYZ= 0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4041 YYYY= -308.2153 ZZZZ= -86.4914 XXXY= 0.2358 XXXZ= 13.2357 YYYX= 0.0816 YYYZ= -0.0494 ZZZX= 2.6651 ZZZY= -0.0106 XXYY= -111.4181 XXZZ= -73.4419 YYZZ= -68.8326 XXYZ= -0.0213 YYXZ= 4.0238 ZZXY= 0.0074 N-N= 2.317883936127D+02 E-N=-1.001917989883D+03 KE= 2.312278243171D+02 Exact polarizability: 64.172 0.032 70.916 5.833 -0.025 49.747 Approx polarizability: 63.905 0.028 69.156 7.425 -0.030 45.866 Full mass-weighted force constant matrix: Low frequencies --- -818.2735 -7.9370 -6.9791 0.0007 0.0007 0.0009 Low frequencies --- 2.8885 209.5646 396.5527 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0797228 2.5617589 0.4535075 Diagonal vibrational hyperpolarizability: -0.0252915 -0.0115505 -0.0083588 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 -- -818.2735 209.5645 396.5527 Red. masses -- 9.8825 2.2182 6.7585 Frc consts -- 3.8987 0.0574 0.6262 IR Inten -- 5.9528 1.5710 0.0000 Raman Activ -- 0.0001 0.0000 16.7332 Depolar (P) -- 0.3450 0.2971 0.3883 Depolar (U) -- 0.5130 0.4581 0.5594 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.06 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.15 0.02 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -0.01 -0.02 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.04 -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 -0.24 0.01 0.02 10 6 0.43 0.06 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 11 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.15 -0.02 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 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 0.04 -0.05 -0.16 -0.20 -0.15 -0.16 0.01 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 -- 419.4071 421.9591 497.0255 Red. masses -- 4.3765 1.9981 1.8035 Frc consts -- 0.4536 0.2096 0.2625 IR Inten -- 0.0003 6.3400 0.0000 Raman Activ -- 17.1611 0.0007 3.8667 Depolar (P) -- 0.7500 0.7480 0.5416 Depolar (U) -- 0.8571 0.8558 0.7026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 2 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.03 0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 6 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.03 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 -0.03 -0.28 10 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 11 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 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 -0.03 -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 -- 528.3712 575.3181 876.1661 Red. masses -- 1.5767 2.6395 1.6042 Frc consts -- 0.2593 0.5147 0.7256 IR Inten -- 1.2953 0.0000 172.8777 Raman Activ -- 0.0000 36.3118 0.0020 Depolar (P) -- 0.7459 0.7496 0.7286 Depolar (U) -- 0.8545 0.8569 0.8430 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 2 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.12 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.34 0.00 -0.18 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 0.37 -0.03 -0.12 9 1 0.00 0.03 0.24 0.06 0.01 0.02 0.35 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 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.01 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.32 0.00 -0.17 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 -- 876.6814 905.5187 909.8119 Red. masses -- 1.3913 1.1817 1.1451 Frc consts -- 0.6300 0.5709 0.5585 IR Inten -- 0.0351 30.4059 0.0010 Raman Activ -- 9.7415 0.0001 0.7468 Depolar (P) -- 0.7209 0.7269 0.7500 Depolar (U) -- 0.8378 0.8419 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 1 0.13 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 3 1 -0.30 0.02 0.15 -0.42 -0.02 0.17 0.21 -0.11 -0.26 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 -0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 6 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.13 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.19 -0.07 8 1 -0.30 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 9 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 10 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 11 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 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 -0.19 0.07 16 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.20 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.3870 1086.9003 1097.0020 Red. masses -- 1.2977 1.9490 1.2735 Frc consts -- 0.7945 1.3565 0.9030 IR Inten -- 3.3939 0.0000 38.1819 Raman Activ -- 0.0001 36.8428 0.0000 Depolar (P) -- 0.2480 0.1283 0.6737 Depolar (U) -- 0.3974 0.2274 0.8050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 -0.23 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 3 1 0.01 -0.15 -0.22 -0.14 0.22 0.28 0.12 -0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 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 -0.24 -0.08 0.05 8 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 9 1 0.01 -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 1 -0.23 0.29 0.10 0.02 0.09 -0.01 -0.24 0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 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 0.03 -0.09 -0.01 -0.25 -0.08 0.05 16 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.5704 1135.3176 1137.8104 Red. masses -- 1.0521 1.7010 1.0273 Frc consts -- 0.7604 1.2918 0.7836 IR Inten -- 0.0000 4.3252 2.7938 Raman Activ -- 3.5757 0.0000 0.0001 Depolar (P) -- 0.7500 0.5458 0.6703 Depolar (U) -- 0.8571 0.7062 0.8026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.02 -0.02 -0.01 2 1 -0.23 -0.25 0.02 -0.02 -0.01 0.04 0.36 0.18 -0.08 3 1 0.26 0.16 0.10 0.30 0.26 0.09 -0.25 -0.13 -0.06 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.01 0.06 0.01 0.16 0.00 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 -0.06 0.03 0.05 -0.35 0.18 0.07 8 1 -0.26 0.16 -0.10 0.33 -0.27 0.10 0.22 -0.11 0.05 9 1 -0.26 -0.16 -0.10 0.30 0.26 0.09 -0.25 -0.13 -0.06 10 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.02 -0.02 -0.01 11 1 0.23 0.25 -0.02 -0.02 -0.01 0.04 0.36 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.01 0.06 0.01 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 -0.06 0.03 0.05 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 0.33 -0.27 0.10 0.22 -0.11 0.05 19 20 21 A A A Frequencies -- 1165.1361 1222.4015 1247.8604 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0057 1.0308 1.1312 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 21.0740 12.7978 7.6954 Depolar (P) -- 0.6676 0.0881 0.7500 Depolar (U) -- 0.8007 0.1619 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 3 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 -0.34 -0.06 0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 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 0.02 -0.12 0.33 -0.05 -0.05 8 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 0.34 -0.07 -0.09 9 1 -0.40 -0.20 0.00 0.03 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 1 -0.16 0.00 0.01 -0.44 0.03 0.12 0.33 0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 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 -0.02 -0.02 15 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 16 1 -0.40 0.20 0.00 0.03 -0.02 0.01 -0.34 0.07 0.09 22 23 24 A A A Frequencies -- 1267.6670 1367.7631 1391.4452 Red. masses -- 1.3417 1.4592 1.8707 Frc consts -- 1.2703 1.6083 2.1340 IR Inten -- 6.2239 2.9510 0.0000 Raman Activ -- 0.0000 0.0000 23.9694 Depolar (P) -- 0.7480 0.2879 0.2117 Depolar (U) -- 0.8558 0.4471 0.3495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 3 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 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 -0.07 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 1 0.40 0.08 -0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 12 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 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 -- 1411.7848 1414.3893 1575.1743 Red. masses -- 1.3660 1.9617 1.4010 Frc consts -- 1.6041 2.3121 2.0480 IR Inten -- 0.0001 1.1628 4.8885 Raman Activ -- 26.0905 0.0012 0.0000 Depolar (P) -- 0.7500 0.7488 0.4522 Depolar (U) -- 0.8571 0.8564 0.6228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.05 -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 1 0.08 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 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 -- 1606.0044 1677.7288 1679.4920 Red. masses -- 1.2446 1.4314 1.2228 Frc consts -- 1.8913 2.3739 2.0322 IR Inten -- 0.0000 0.2016 11.5816 Raman Activ -- 18.2621 0.0003 0.0001 Depolar (P) -- 0.7500 0.7434 0.7453 Depolar (U) -- 0.8571 0.8528 0.8541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 2 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.32 -0.05 3 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 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 0.01 -0.11 -0.34 -0.03 -0.08 -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 1 0.08 -0.26 0.01 0.11 -0.34 0.03 -0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 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 -0.08 -0.33 -0.05 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.28 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7213 1731.8226 3299.1723 Red. masses -- 1.2182 2.5131 1.0605 Frc consts -- 2.0275 4.4409 6.8011 IR Inten -- 0.0001 0.0000 19.0009 Raman Activ -- 18.7743 3.2542 0.0163 Depolar (P) -- 0.7471 0.7500 0.7246 Depolar (U) -- 0.8552 0.8571 0.8403 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.01 -0.03 -0.01 2 1 0.07 -0.33 0.05 -0.04 0.32 -0.06 0.05 0.01 0.28 3 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.12 0.35 -0.18 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.26 6 6 0.01 -0.06 0.03 0.02 -0.11 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 0.23 8 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.10 -0.29 -0.15 9 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.11 0.34 -0.17 10 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 11 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.05 0.01 0.27 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 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 0.24 16 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.10 -0.30 -0.16 34 35 36 A A A Frequencies -- 3299.7006 3304.0365 3306.1608 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7930 6.8404 6.8081 IR Inten -- 0.0079 0.0000 42.1745 Raman Activ -- 50.4355 147.0405 0.0154 Depolar (P) -- 0.7235 0.2745 0.3415 Depolar (U) -- 0.8396 0.4308 0.5092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.02 0.01 0.00 0.03 0.01 2 1 0.06 0.01 0.34 -0.04 -0.01 -0.19 -0.05 -0.01 -0.31 3 1 -0.12 0.35 -0.18 0.09 -0.26 0.13 0.10 -0.29 0.15 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.01 0.00 0.03 -0.14 0.00 -0.36 0.01 0.00 0.02 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 -0.30 -0.05 0.01 -0.26 0.06 -0.02 0.35 8 1 0.10 0.29 0.15 0.11 0.32 0.17 -0.12 -0.33 -0.17 9 1 0.12 -0.36 0.19 -0.09 0.26 -0.13 0.10 -0.29 0.15 10 6 0.00 0.03 0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 11 1 -0.06 -0.01 -0.35 0.04 0.01 0.19 -0.05 -0.01 -0.32 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 -0.01 0.00 -0.03 0.14 0.00 0.36 0.01 0.00 0.03 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 0.29 0.05 -0.01 0.26 0.06 -0.02 0.35 16 1 -0.10 -0.28 -0.15 -0.11 -0.32 -0.17 -0.12 -0.33 -0.17 37 38 39 A A A Frequencies -- 3316.8943 3319.5065 3372.5067 Red. masses -- 1.0876 1.0835 1.1146 Frc consts -- 7.0502 7.0342 7.4691 IR Inten -- 26.6239 0.0028 6.1915 Raman Activ -- 0.0029 321.1282 0.0518 Depolar (P) -- 0.6286 0.1401 0.3845 Depolar (U) -- 0.7719 0.2457 0.5554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.37 3 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 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 -0.22 -0.04 0.02 -0.27 -0.06 0.03 -0.35 8 1 0.02 0.08 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 -0.30 0.15 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 11 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.38 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.01 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 -0.22 0.04 -0.02 0.27 -0.06 0.03 -0.34 16 1 0.03 0.08 0.04 -0.04 -0.13 -0.07 -0.10 -0.28 -0.13 40 41 42 A A A Frequencies -- 3377.9317 3378.7430 3383.0586 Red. masses -- 1.1142 1.1138 1.1121 Frc consts -- 7.4908 7.4917 7.4994 IR Inten -- 0.0053 0.0253 43.2932 Raman Activ -- 115.7138 101.5285 0.0620 Depolar (P) -- 0.6684 0.7131 0.7482 Depolar (U) -- 0.8012 0.8326 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.06 0.00 -0.01 0.01 0.01 -0.02 0.04 2 1 0.08 0.04 0.50 -0.02 -0.01 -0.13 -0.06 -0.03 -0.36 3 1 0.13 -0.38 0.18 -0.03 0.09 -0.04 -0.09 0.26 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 5 1 0.05 0.00 0.13 0.03 0.00 0.08 -0.06 0.00 -0.16 6 6 0.00 -0.01 -0.01 -0.02 -0.03 -0.06 0.01 0.02 0.04 7 1 0.02 -0.01 0.10 0.08 -0.04 0.50 -0.06 0.03 -0.36 8 1 0.03 0.10 0.05 0.13 0.39 0.19 -0.09 -0.27 -0.13 9 1 -0.13 0.38 -0.18 0.04 -0.10 0.05 -0.08 0.25 -0.12 10 6 0.02 -0.03 0.06 -0.01 0.01 -0.02 0.01 -0.02 0.04 11 1 -0.08 -0.04 -0.49 0.02 0.01 0.16 -0.05 -0.03 -0.34 12 6 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 13 1 -0.05 0.00 -0.14 -0.03 0.00 -0.08 -0.06 0.00 -0.16 14 6 0.00 0.01 0.01 0.02 0.03 0.06 0.01 0.02 0.04 15 1 -0.02 0.01 -0.12 -0.08 0.04 -0.49 -0.06 0.03 -0.39 16 1 -0.04 -0.11 -0.05 -0.13 -0.38 -0.18 -0.10 -0.29 -0.14 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 393.10587 447.12508 729.89509 X 0.99990 0.00226 0.01384 Y -0.00226 1.00000 -0.00007 Z -0.01384 0.00004 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19371 0.11867 Rotational constants (GHZ): 4.59098 4.03632 2.47260 1 imaginary frequencies ignored. Zero-point vibrational energy 400733.8 (Joules/Mol) 95.77769 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 570.55 603.43 607.10 715.11 (Kelvin) 760.21 827.75 1260.61 1261.35 1302.84 1309.01 1466.67 1563.81 1578.34 1593.54 1633.47 1637.05 1676.37 1758.76 1795.39 1823.89 1967.90 2001.98 2031.24 2034.99 2266.32 2310.68 2413.87 2416.41 2418.18 2491.70 4746.77 4747.53 4753.77 4756.82 4772.27 4776.02 4852.28 4860.08 4861.25 4867.46 Zero-point correction= 0.152631 (Hartree/Particle) Thermal correction to Energy= 0.157989 Thermal correction to Enthalpy= 0.158934 Thermal correction to Gibbs Free Energy= 0.124127 Sum of electronic and zero-point Energies= -231.466690 Sum of electronic and thermal Energies= -231.461332 Sum of electronic and thermal Enthalpies= -231.460388 Sum of electronic and thermal Free Energies= -231.495195 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.140 20.844 73.257 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.353 Vibrational 97.362 14.882 7.774 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.975 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.187 0.591 Vibration 7 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.804784D-57 -57.094321 -131.464532 Total V=0 0.129160D+14 13.111129 30.189491 Vib (Bot) 0.214751D-69 -69.668064 -160.416646 Vib (Bot) 1 0.947922D+00 -0.023227 -0.053483 Vib (Bot) 2 0.450596D+00 -0.346213 -0.797185 Vib (Bot) 3 0.418851D+00 -0.377941 -0.870241 Vib (Bot) 4 0.415505D+00 -0.381424 -0.878260 Vib (Bot) 5 0.331545D+00 -0.479457 -1.103991 Vib (Bot) 6 0.303142D+00 -0.518354 -1.193554 Vib (Bot) 7 0.266107D+00 -0.574944 -1.323858 Vib (V=0) 0.344656D+01 0.537386 1.237377 Vib (V=0) 1 0.157171D+01 0.196372 0.452163 Vib (V=0) 2 0.117308D+01 0.069328 0.159633 Vib (V=0) 3 0.115225D+01 0.061548 0.141720 Vib (V=0) 4 0.115011D+01 0.060740 0.139859 Vib (V=0) 5 0.109994D+01 0.041367 0.095251 Vib (V=0) 6 0.108472D+01 0.035317 0.081320 Vib (V=0) 7 0.106640D+01 0.027922 0.064292 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128217D+06 5.107946 11.761480 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120162 0.000138191 -0.000028574 2 1 -0.000005142 0.000054331 0.000049501 3 1 -0.000066569 -0.000047188 0.000023906 4 6 0.000025392 -0.000038509 0.000014414 5 1 0.000000826 0.000036081 0.000012714 6 6 0.000078784 0.000023718 0.000136888 7 1 0.000017190 0.000044966 0.000014477 8 1 -0.000058917 -0.000034871 -0.000081477 9 1 0.000042859 0.000060036 -0.000002491 10 6 -0.000069270 -0.000110951 -0.000038645 11 1 -0.000014085 -0.000049449 0.000002208 12 6 -0.000024264 0.000066858 -0.000012132 13 1 -0.000010832 -0.000056857 -0.000016893 14 6 -0.000052914 -0.000083988 -0.000066507 15 1 -0.000025483 -0.000044470 -0.000064265 16 1 0.000042262 0.000042102 0.000056874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138191 RMS 0.000056557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111152 RMS 0.000039844 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 --- -0.05208 0.01077 0.02130 0.02237 0.02512 Eigenvalues --- 0.02576 0.02895 0.03162 0.03576 0.03592 Eigenvalues --- 0.03769 0.04197 0.05649 0.07282 0.08691 Eigenvalues --- 0.10785 0.12329 0.12630 0.12688 0.13779 Eigenvalues --- 0.13855 0.16151 0.17005 0.17620 0.18694 Eigenvalues --- 0.22142 0.23411 0.28098 0.36214 0.36337 Eigenvalues --- 0.37269 0.38018 0.39164 0.39263 0.39692 Eigenvalues --- 0.41678 0.41863 0.43169 0.46282 0.53700 Eigenvalues --- 0.54284 0.555471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01264 0.01833 0.14148 -0.39596 -0.08180 R6 R7 R8 R9 R10 1 -0.21037 -0.08176 -0.21015 0.00000 -0.14148 R11 R12 R13 R14 R15 1 -0.01265 -0.01835 0.21011 0.39599 0.08190 R16 R17 R18 R19 R20 1 0.08183 0.21040 -0.01833 -0.01266 -0.14152 R21 R22 R23 R24 A1 1 0.00000 0.14144 0.01264 0.01834 -0.02263 A2 A3 A4 A5 A6 1 -0.06421 -0.07145 -0.02078 0.00006 0.02074 A7 A8 A9 A10 A11 1 0.06419 0.07146 0.02263 0.02266 0.07147 A12 A13 A14 A15 A16 1 0.06424 0.02079 -0.00006 -0.02076 -0.06418 A17 A18 D1 D2 D3 1 -0.07143 -0.02262 -0.12861 -0.12441 0.16820 D4 D5 D6 D7 D8 1 0.17240 -0.12442 0.17232 -0.12847 0.16826 D9 D10 D11 D12 D13 1 0.16828 0.17250 -0.12846 -0.12425 -0.12450 D14 D15 D16 1 0.17231 -0.12855 0.16825 Angle between quadratic step and forces= 54.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069534 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02990 0.00001 0.00000 0.00012 0.00012 2.03002 R2 2.03355 -0.00009 0.00000 -0.00022 -0.00022 2.03333 R3 2.62548 -0.00004 0.00000 -0.00014 -0.00014 2.62534 R4 3.81585 0.00005 0.00000 0.00221 0.00221 3.81806 R5 4.51821 0.00006 0.00000 0.00249 0.00249 4.52069 R6 4.64288 -0.00006 0.00000 0.00043 0.00043 4.64331 R7 4.51814 0.00007 0.00000 0.00256 0.00256 4.52069 R8 4.64258 0.00003 0.00000 0.00073 0.00073 4.64331 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 2.62550 0.00002 0.00000 -0.00016 -0.00016 2.62534 R11 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R12 2.03317 0.00011 0.00000 0.00016 0.00016 2.03333 R13 4.64265 0.00003 0.00000 0.00065 0.00065 4.64331 R14 3.81568 0.00004 0.00000 0.00238 0.00238 3.81806 R15 4.51856 0.00004 0.00000 0.00213 0.00213 4.52069 R16 4.51833 0.00004 0.00000 0.00237 0.00237 4.52069 R17 4.64306 -0.00007 0.00000 0.00025 0.00025 4.64331 R18 2.03346 -0.00006 0.00000 -0.00013 -0.00013 2.03333 R19 2.03004 -0.00003 0.00000 -0.00002 -0.00002 2.03002 R20 2.62558 -0.00004 0.00000 -0.00024 -0.00024 2.62534 R21 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R22 2.62538 0.00002 0.00000 -0.00005 -0.00005 2.62534 R23 2.02988 0.00003 0.00000 0.00014 0.00014 2.03002 R24 2.03325 0.00008 0.00000 0.00008 0.00008 2.03333 A1 1.98625 0.00000 0.00000 0.00026 0.00026 1.98651 A2 2.07483 -0.00003 0.00000 -0.00009 -0.00009 2.07474 A3 2.07669 0.00006 0.00000 0.00039 0.00039 2.07707 A4 2.06274 0.00001 0.00000 0.00009 0.00009 2.06283 A5 2.10297 -0.00001 0.00000 0.00017 0.00017 2.10314 A6 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A7 2.07450 0.00000 0.00000 0.00024 0.00024 2.07474 A8 2.07712 -0.00004 0.00000 -0.00004 -0.00004 2.07707 A9 1.98611 0.00003 0.00000 0.00041 0.00041 1.98651 A10 1.98627 -0.00001 0.00000 0.00024 0.00024 1.98651 A11 2.07679 0.00005 0.00000 0.00029 0.00029 2.07707 A12 2.07456 -0.00001 0.00000 0.00019 0.00019 2.07474 A13 2.06272 0.00001 0.00000 0.00011 0.00011 2.06283 A14 2.10291 -0.00001 0.00000 0.00023 0.00023 2.10314 A15 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A16 2.07471 -0.00002 0.00000 0.00003 0.00003 2.07474 A17 2.07701 -0.00001 0.00000 0.00006 0.00006 2.07707 A18 1.98612 0.00003 0.00000 0.00039 0.00039 1.98651 D1 2.87110 0.00002 0.00000 -0.00007 -0.00007 2.87103 D2 -0.62567 0.00001 0.00000 0.00064 0.00064 -0.62503 D3 0.31675 -0.00005 0.00000 -0.00119 -0.00119 0.31556 D4 3.10316 -0.00006 0.00000 -0.00048 -0.00048 3.10268 D5 0.62526 0.00002 0.00000 -0.00023 -0.00023 0.62503 D6 -3.10370 0.00002 0.00000 0.00102 0.00102 -3.10268 D7 -2.87154 0.00001 0.00000 0.00051 0.00051 -2.87103 D8 -0.31731 0.00002 0.00000 0.00175 0.00175 -0.31557 D9 -0.31777 0.00007 0.00000 0.00220 0.00220 -0.31556 D10 -3.10377 0.00007 0.00000 0.00109 0.00109 -3.10268 D11 -2.87185 0.00001 0.00000 0.00082 0.00082 -2.87103 D12 0.62533 0.00001 0.00000 -0.00030 -0.00030 0.62503 D13 -0.62550 0.00000 0.00000 0.00047 0.00047 -0.62503 D14 3.10323 -0.00001 0.00000 -0.00055 -0.00055 3.10268 D15 2.87170 -0.00001 0.00000 -0.00067 -0.00067 2.87103 D16 0.31725 -0.00002 0.00000 -0.00168 -0.00168 0.31556 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001751 0.001800 YES RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-6.402277D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0761 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0193 -DE/DX = 0.0001 ! ! R5 R(1,15) 2.3909 -DE/DX = 0.0001 ! ! R6 R(1,16) 2.4569 -DE/DX = -0.0001 ! ! R7 R(2,14) 2.3909 -DE/DX = 0.0001 ! ! R8 R(3,14) 2.4567 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3894 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0759 -DE/DX = 0.0001 ! ! R13 R(6,9) 2.4568 -DE/DX = 0.0 ! ! R14 R(6,10) 2.0192 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3911 -DE/DX = 0.0 ! ! R16 R(7,10) 2.391 -DE/DX = 0.0 ! ! R17 R(8,10) 2.457 -DE/DX = -0.0001 ! ! R18 R(9,10) 1.0761 -DE/DX = -0.0001 ! ! R19 R(10,11) 1.0743 -DE/DX = 0.0 ! ! R20 R(10,12) 1.3894 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R22 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R24 R(14,16) 1.076 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 113.8037 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.879 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.9855 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 118.1863 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4913 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1931 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8602 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.01 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.7955 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.805 -DE/DX = 0.0 ! ! A11 A(9,10,12) 118.9911 -DE/DX = 0.0001 ! ! A12 A(11,10,12) 118.8634 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1851 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.4881 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1904 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8722 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.004 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.7965 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5021 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8484 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.1485 -DE/DX = -0.0001 ! ! D4 D(3,1,4,6) 177.7979 -DE/DX = -0.0001 ! ! D5 D(1,4,6,7) 35.8248 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.8289 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.5271 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.1808 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.2066 -DE/DX = 0.0001 ! ! D10 D(9,10,12,14) -177.8328 -DE/DX = 0.0001 ! ! D11 D(11,10,12,13) -164.5448 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.8289 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -35.8385 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 177.802 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 164.5364 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 18.1768 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RHF\3-21G\C6H10\SCAN-USER-1\19-Feb-2009\0\\#N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq\\Title Card Required\\0,1\C,-0.0004161956,-0.00073968,-0.000194845\H,-0.000264803 7,-0.0006490723,1.0739820837\H,0.9840894241,-0.0000717001,-0.434655760 3\C,-1.0328246108,0.6429112549,-0.6711030515\H,-0.9019959149,0.8597583 961,-1.7167266219\C,-2.3252429718,0.622615894,-0.1616480753\H,-2.46354 44973,0.6595530955,0.9030111193\H,-3.1131425441,1.0987303554,-0.718523 3686\H,-3.8144609825,-1.3203106665,0.04585664\C,-2.8297197002,-1.31937 80435,-0.387959\H,-2.8291626818,-1.3195603599,-1.4622117733\C,-1.79750 69869,-1.9630093602,0.2833798575\H,-1.9285050619,-2.1792927278,1.32909 9575\C,-0.5050297926,-1.9428769844,-0.2257672405\H,-0.3662713585,-1.98 02298251,-1.2902810299\H,0.2827537866,-2.4186003618,0.3316847967\\Vers ion=EM64L-G03RevE.01\State=1-A\HF=-231.6193218\RMSD=9.356e-10\RMSF=5.6 56e-05\ZeroPoint=0.1526315\Thermal=0.1579895\Dipole=0.0000037,0.000102 2,-0.000029\DipoleDeriv=0.0830741,0.1147771,-0.1191832,0.1588528,0.079 2431,-0.0234139,0.1000589,0.0684038,0.0902002,0.0169452,-0.0146618,0.0 329349,-0.0089516,0.0454637,0.0013384,-0.0388507,-0.0349375,-0.0916494 ,-0.1052789,-0.0085052,0.0282364,-0.0661361,0.126169,-0.0240666,0.0460 776,0.0030975,0.0334325,-0.0231919,-0.1719301,0.0297195,-0.1956263,-0. 6752314,0.11972,-0.0635754,-0.228479,0.0600212,0.0380833,0.0271885,0.0 08666,0.0350532,0.1606174,-0.0059986,0.0389574,0.1071257,-0.1162198,-0 .0393706,-0.0581816,0.0763975,-0.0829776,0.1998407,-0.0949687,-0.06656 66,0.0989005,0.092779,0.0338173,0.0268499,-0.0124475,0.0140146,0.02686 57,0.0154304,0.0319413,-0.0507333,-0.0900539,-0.0040337,0.0845411,-0.0 443378,0.14583,0.0369672,0.0120165,-0.0481769,0.0366388,0.0214822,-0.1 052556,-0.0085686,0.0281671,-0.0662914,0.1260974,-0.0240802,0.0459513, 0.0030745,0.0335162,0.0829825,0.1147554,-0.1191473,0.1591091,0.0795463 ,-0.0233962,0.1003809,0.0684022,0.0901784,0.0170023,-0.0146603,0.03300 76,-0.0089383,0.0453469,0.0012826,-0.0388393,-0.0349642,-0.0917105,-0. 0233042,-0.1719671,0.0297476,-0.1959876,-0.6753862,0.1199449,-0.063720 1,-0.2282961,0.0600739,0.0380789,0.0272065,0.0086473,0.03512,0.1606956 ,-0.0061793,0.0389957,0.1070328,-0.1162735,-0.0392962,-0.0582797,0.076 3816,-0.0829145,0.1997459,-0.0950477,-0.0662882,0.0987616,0.0928201,0. 0338342,0.0268936,-0.0124037,0.0140908,0.026912,0.0153995,0.031934,-0. 0507172,-0.0899805,-0.0040867,0.0845424,-0.044386,0.145753,0.0371068,0 .012019,-0.0482799,0.0366899,0.0213838\Polar=70.5044685,-1.7189276,62. 5310311,-0.7383669,-7.704876,51.798841\PolarDeriv=0.2087789,2.6672447, 1.623603,3.2259469,-0.329186,1.4032208,4.0553255,-1.6892238,-3.1803716 ,1.9709909,7.1032848,-1.2301918,3.4694795,1.5044879,1.2679332,0.149713 6,-0.0329094,-2.398963,1.6500355,0.4674947,-0.2272813,1.4955765,0.0475 34,0.2725242,-0.3586647,0.6441092,0.4710141,-0.1242103,0.9078124,0.811 4756,1.1858321,0.4095143,0.5203916,2.1632321,1.0301185,6.524927,9.5079 791,1.068266,0.05766,-1.5947644,-0.2319045,0.6077738,0.110873,1.729141 3,0.4877997,-0.3116334,-1.1909691,-0.0841845,-2.3946113,-0.2683973,-0. 1605906,2.3540388,0.1274024,-0.481024,-0.1924523,-0.4199133,3.6133796, -3.9896353,-0.4453811,-0.6522792,-0.2268453,3.6771742,9.7327674,-0.354 3626,-4.7883726,0.404992,-1.7419773,-0.6276436,-3.136679,-0.1768628,1. 5677675,3.1203069,0.7383466,0.7240555,-0.0620882,-1.4830836,-0.2217471 ,0.4234212,0.384676,0.0359108,0.9344293,-0.0381695,-1.5994934,0.248550 7,-0.4529011,-0.4714097,-1.3850471,1.2939115,3.2001116,-7.9429635,2.16 32418,-0.4845584,-4.7020416,3.9739764,2.4777492,-0.7052147,2.3044299,- 3.2462201,-0.079645,0.6085242,6.4629184,-0.8148366,1.79453,-1.6478098, 2.5309028,0.9292023,-0.2638847,-2.4417712,-1.4861287,1.0967067,-0.3162 341,1.4007932,-0.4412421,-0.251757,-0.137386,-0.6511672,1.1394734,-0.3 240515,1.0111249,0.9224704,0.9271214,-0.655225,1.1106399,-1.8553822,1. 9936108,5.933013,-5.4126006,3.3862639,-1.784962,-1.7480482,0.5822097,- 0.8808619,1.8111308,-2.6381005,3.1555057,0.5750855,-1.9373433,0.442828 2,-1.8508441,1.3948085,-1.2088382,-2.3450465,1.5744612,-1.2398184,-9.5 125391,-1.0709704,-0.058064,1.5911285,0.2315134,-0.6064656,-0.1131912, -1.730132,-0.4880139,0.3111812,1.190162,0.0839791,2.3919769,0.2686016, 0.161096,-2.3524269,-0.1280107,0.4778923,-0.2031967,-2.6645746,-1.6197 703,-3.2246005,0.325703,-1.4066661,-4.051191,1.6857916,3.1578345,-1.96 93304,-7.0949667,1.2271214,-3.4711465,-1.5059817,-1.2669554,-0.1554709 ,0.0292884,2.4029476,-1.6472882,-0.467417,0.2285231,-1.4956676,-0.0475 469,-0.2701265,0.3578933,-0.6423994,-0.4679608,0.1241005,-0.9098582,-0 .8113573,-1.1834764,-0.408462,-0.5200247,-2.1606671,-1.0307897,-6.5276 004,0.18662,0.4133975,-3.6298676,3.9914931,0.4559665,0.6500557,0.22492 36,-3.6816924,-9.729209,0.3548326,4.7875657,-0.4078316,1.741913,0.6302 747,3.1379608,0.1791854,-1.5707828,-3.1215794,-0.739151,-0.7229956,0.0 624957,1.4834895,0.2218771,-0.4242629,-0.3835017,-0.0346685,-0.9308353 ,0.0375354,1.5976402,-0.2458844,0.4536761,0.4715722,1.3826101,-1.29532 54,-3.1973594,7.9439736,-2.1608388,0.4889025,4.7155093,-3.9762083,-2.4 844503,0.7057588,-2.3063396,3.2556744,0.0936751,-0.6094058,-6.4680602, 0.8207118,-1.7941228,1.6450499,-2.5294035,-0.9313044,0.2705146,2.43782 76,1.4877737,-1.0976441,0.3162592,-1.4002841,0.4418472,0.2528226,0.136 9784,0.6504986,-1.1431671,0.3247493,-1.0101273,-0.923889,-0.9276826,0. 6561937,-1.112291,1.8565303,-1.9943732,-5.9302899,5.4114198,-3.384258, 1.7828792,1.7498878,-0.5829421,0.8820569,-1.8091109,2.6353039,-3.15329 63,-0.5758359,1.9386825,-0.4439541,1.8522331,-1.3955738,1.2082951,2.34 66723,-1.5751651,1.2431219\HyperPolar=-0.0370936,0.0058774,-0.0129904, -0.000606,-0.0061901,0.0031382,-0.0122084,0.0298901,-0.0031523,0.00923 91\PG=C01 [X(C6H10)]\NImag=1\\0.74431680,-0.10835433,0.10174695,0.0017 9211,-0.06305925,0.72425173,-0.06756744,0.01098628,0.00520589,0.063382 91,0.00081827,-0.02713103,-0.00657082,-0.00525444,0.04907103,0.0023220 2,0.00810257,-0.37241688,-0.00271378,-0.00620499,0.39520058,-0.3169814 5,0.01011494,0.11090584,0.00294762,0.00015665,-0.00146433,0.33782574,- 0.00532632,-0.03516356,0.00418344,0.00092874,0.00071116,0.00019099,-0. 00656186,0.04414590,0.11550164,0.00592967,-0.11941653,0.03335440,0.001 15647,-0.01075955,-0.12267040,-0.00435695,0.11755516,-0.26584418,0.010 18986,-0.08747210,0.00756695,0.01319098,0.00515624,-0.01777565,0.02940 719,-0.01726391,0.69570820,0.10304043,-0.08989080,0.06975915,-0.001753 88,-0.00393830,-0.00061004,-0.00456653,0.00133600,-0.00279463,-0.10413 911,0.29026831,-0.10940890,0.06447824,-0.20233239,-0.02854173,0.026705 24,-0.01534192,0.01564691,-0.00977088,0.01086053,-0.04349229,-0.161911 05,0.72136514,0.00529786,0.00501778,-0.03162052,-0.00284840,0.00505553 ,-0.00209998,0.00083132,-0.00209438,0.00001258,-0.07360114,-0.00120163 ,0.03457736,0.07584219,-0.00076710,0.00160308,0.01808247,0.00283900,0. 00492518,0.00113226,-0.00097609,-0.00436930,-0.00153101,-0.00053447,-0 .05787528,0.05799562,-0.00155789,0.04840842,0.00476451,0.00188124,-0.0 1563266,-0.00185489,0.00342427,0.00031221,-0.00079413,-0.00156661,0.00 093271,0.03710876,0.06745021,-0.34451960,-0.04034284,-0.07423484,0.367 50310,-0.06173895,0.08301004,-0.00735823,-0.00127170,-0.01015462,-0.00 055931,-0.00311273,-0.00153301,-0.00428959,-0.29993167,0.00382242,0.11 422802,-0.00203248,0.00020273,-0.00141742,0.68602345,0.00116210,0.0786 6467,-0.02155889,-0.00282878,-0.01066815,-0.00167729,0.00308588,-0.002 12789,0.00122943,0.09727295,-0.08414180,0.00995719,-0.00469136,0.00445 990,0.00272291,-0.21796855,0.16474013,-0.01525617,-0.01372274,0.020870 81,-0.00031577,0.00097578,0.00126962,-0.00327849,0.00558091,-0.0009906 4,0.09468861,0.01341994,-0.17396808,0.03837817,-0.00076092,-0.01116157 ,-0.03045917,-0.06332781,0.71984369,0.00193227,-0.00423316,0.00099702, -0.00026689,0.00054490,-0.00106715,0.00011493,-0.00044331,-0.00046075, -0.00481874,0.00074401,0.03947321,-0.00497006,0.00260858,0.00254746,-0 .06690718,0.00951296,0.03150260,0.07003738,0.00267772,-0.01395093,0.00 157566,0.00080158,0.00182578,-0.00063194,0.00003394,0.00055774,0.00030 094,-0.01639454,0.00421330,0.00619079,0.00010719,0.00646470,0.00186000 ,0.02135577,-0.03234235,-0.01208949,-0.00420560,0.04805648,-0.00036487 ,-0.00177385,0.00136116,0.00048458,-0.00106512,0.00045535,0.00018008,0 .00074048,0.00039765,-0.00282725,0.00147628,-0.01113144,0.00169616,0.0 0006108,0.00089235,0.04095886,-0.00225630,-0.36776201,-0.04282128,0.00 465433,0.38946760,-0.00476556,-0.00192482,0.00521960,0.00030649,0.0000 5883,0.00020202,-0.00114169,0.00085328,-0.00078695,-0.02251823,0.01959 519,-0.02347034,0.00096684,-0.00187442,-0.00002994,-0.22176143,0.10085 268,-0.11077357,0.00513781,-0.00301042,0.00353215,0.24063648,0.0020545 0,-0.00162490,0.00352521,0.00045391,0.00029811,0.00079925,-0.00001580, 0.00043805,0.00067521,-0.01431694,0.00692220,-0.00241556,-0.00072973,- 0.00450017,-0.00167239,0.11653589,-0.09904499,0.07392404,-0.00244209,0 .00231089,-0.00133752,-0.11083469,0.10705317,0.00376833,-0.00130893,0. 00016703,0.00052325,0.00004313,0.00046630,0.00078087,0.00031560,0.0007 0799,0.00968193,-0.00844230,0.01004417,-0.00075406,-0.00138413,0.00092 993,-0.11439948,0.07571019,-0.15114935,-0.02613821,0.01693751,-0.01455 040,0.12390814,-0.07958394,0.15217707,0.00001555,0.00136484,-0.0000641 9,-0.00006559,-0.00013960,0.00000192,-0.00005452,-0.00015238,-0.000037 56,0.00109937,-0.00091136,-0.00112732,0.00009401,-0.00002001,0.0000299 6,-0.00404675,-0.00144906,0.00219500,-0.00011650,0.00018997,-0.0006333 4,0.00036909,-0.00015357,0.00032570,0.33806807,-0.00222092,0.00664691, -0.00099112,-0.00014292,-0.00075595,-0.00016255,-0.00015266,-0.0006614 0,-0.00009457,0.00587249,-0.00291109,-0.00162804,0.00023625,-0.0000866 5,0.00013031,-0.01911476,-0.01082426,0.00670891,-0.00011485,0.00204398 ,-0.00007947,0.00039969,0.00101720,0.00078922,-0.00648734,0.04412940,- 0.00039597,0.00288623,-0.00045663,-0.00009140,-0.00030606,-0.00006101, -0.00003768,-0.00009451,-0.00004235,0.00217077,-0.00118579,-0.00029601 ,-0.00010219,-0.00002645,0.00018974,-0.00488726,-0.00311849,0.00129448 ,-0.00023070,0.00044291,0.00026540,0.00017283,0.00079173,-0.00018324,- 0.12257894,-0.00438872,0.11739881,-0.00770040,0.02544883,-0.00362062,- 0.00056637,-0.00319348,-0.00072872,0.00001485,-0.00221792,-0.00039524, 0.00956624,-0.01295401,-0.00337837,0.00059817,0.00025080,0.00003142,-0 .03942498,-0.01611506,0.00212881,0.00022837,0.00337840,0.00035563,0.00 261458,0.01009792,0.00248332,-0.31722143,-0.00540683,0.11541482,0.7444 3839,0.02544101,-0.10712353,0.02289432,0.00278822,0.01029097,0.0019697 6,0.00136652,0.00663555,0.00288255,-0.12780813,0.01074373,0.00038459,- 0.00040419,0.00069500,-0.00038019,0.10475920,0.10796220,-0.02014992,-0 .00506082,-0.02551672,-0.00278431,-0.00589005,-0.01791080,-0.00527629, 0.01004757,-0.03513091,0.00596664,-0.10818700,0.10170779,-0.00361550,0 .02288121,-0.00553270,-0.00046619,-0.00179190,-0.00016225,-0.00006424, -0.00098844,-0.00045572,0.02510311,0.00169456,0.00010324,0.00026584,0. 00087495,-0.00026747,-0.01677460,-0.02349726,-0.03074945,-0.00396520,- 0.01406122,-0.00158468,0.00185287,0.00895750,0.00175315,0.11082726,0.0 0420652,-0.11927681,0.00168294,-0.06309622,0.72402681,-0.00056370,0.00 277950,-0.00046528,-0.00003608,-0.00024717,0.00003034,-0.00006559,-0.0 0014203,-0.00009091,0.00310394,-0.00310356,-0.00218644,0.00003538,0.00 020500,0.00025380,-0.00477909,-0.00633509,-0.00382745,-0.00021553,-0.0 0045117,-0.00024255,0.00027408,0.00112587,0.00038379,0.00293108,0.0009 3227,0.03336094,-0.06758818,0.01096452,0.00541187,0.06341336,-0.003188 44,0.01027602,-0.00178953,-0.00024756,-0.00112436,-0.00012434,-0.00013 976,-0.00075326,-0.00030532,0.01248253,-0.00250413,-0.00184178,-0.0003 4584,-0.00007034,0.00042579,-0.01308434,-0.02039101,-0.01533626,-0.000 62329,-0.00204758,0.00016966,0.00074408,0.00153413,0.00032520,0.000156 39,0.00071020,0.00116304,0.00081900,-0.02718313,-0.00658921,-0.0052480 8,0.04909151,-0.00072940,0.00197241,-0.00016271,0.00003009,-0.00012488 ,-0.00001552,0.00000174,-0.00016249,-0.00006103,0.00213725,0.00039102, 0.00171438,-0.00026961,-0.00052642,0.00019596,-0.00165925,-0.00242044, -0.00168882,0.00023064,0.00005487,0.00044385,0.00048249,-0.00028619,0. 00038264,-0.00145756,0.00018931,-0.01073888,0.00251534,0.00808193,-0.3 7222815,-0.00291968,-0.00617998,0.39502229,0.00956563,-0.12780650,0.02 511307,0.00311188,0.01249600,0.00213642,0.00110081,0.00586381,0.002167 49,-0.09984507,0.02103517,-0.00590818,-0.00080439,0.00030448,-0.000165 51,0.07204723,0.09176257,-0.01468199,-0.00222714,-0.01217259,-0.001744 88,-0.00173678,-0.00613205,-0.00244605,-0.01776672,0.02942569,-0.01726 785,-0.26568163,0.01012517,-0.08749434,0.00756528,0.01315966,0.0051656 2,0.69574689,-0.01294610,0.01074430,0.00168682,-0.00310590,-0.00250730 ,0.00039271,-0.00091203,-0.00290827,-0.00118333,0.02102917,-0.02576790 ,0.00635430,0.00033869,0.00029910,-0.00026055,-0.02318419,-0.04982305, 0.01281400,0.00284044,0.00289570,0.00174503,0.00040602,0.00015379,0.00 008952,-0.00457222,0.00132991,-0.00280640,0.10295185,-0.08984322,0.069 77151,-0.00175064,-0.00392852,-0.00061399,-0.10412192,0.29014420,-0.00 336647,0.00035344,0.00010870,-0.00218454,-0.00183651,0.00171455,-0.001 12731,-0.00162404,-0.00029336,-0.00593878,0.00636163,0.00369661,-0.000 01564,0.00030268,0.00049118,0.01332016,0.01235459,-0.00180562,0.000353 38,-0.00433696,0.00164505,-0.00004656,-0.00280604,-0.00052942,0.015632 61,-0.00975739,0.01086096,-0.10938271,0.06445163,-0.20237434,-0.028540 35,0.02670815,-0.01536808,-0.04355192,-0.16171927,0.72145814,0.0005979 3,-0.00040598,0.00026645,0.00003529,-0.00034542,-0.00026932,0.00009407 ,0.00023624,-0.00010241,-0.00080561,0.00033918,-0.00001538,-0.00010159 ,-0.00010898,-0.00003957,0.00067428,0.00045540,0.00031635,0.00007657,0 .00019661,-0.00005381,-0.00005628,-0.00027273,0.00005254,0.00083221,-0 .00209386,0.00001496,0.00530892,0.00500205,-0.03161560,-0.00284859,0.0 0505433,-0.00210194,-0.07361577,-0.00119202,0.03461406,0.07585492,0.00 025151,0.00068778,0.00087518,0.00020575,-0.00006947,-0.00052607,-0.000 02014,-0.00008601,-0.00002624,0.00029772,0.00030307,0.00030313,-0.0001 0883,-0.00051332,-0.00012451,-0.00036150,0.00062315,0.00081981,-0.0002 0824,-0.00010782,-0.00061230,0.00000575,0.00005323,-0.00006935,-0.0009 7225,-0.00436644,-0.00153017,-0.00076527,0.00158934,0.01808127,0.00283 783,0.00492397,0.00113643,-0.00053660,-0.05780396,0.05783410,-0.001567 47,0.04833759,0.00003154,-0.00038155,-0.00026790,0.00025398,0.00042540 ,0.00019593,0.00002988,0.00013041,0.00018963,-0.00016695,-0.00025933,0 .00049122,-0.00003969,-0.00012408,0.00001598,-0.00008192,-0.00028839,- 0.00027304,-0.00001400,0.00053610,0.00019267,0.00000728,0.00009804,0.0 0019965,-0.00079267,-0.00156248,0.00093265,0.00477019,0.00186930,-0.01 564638,-0.00185797,0.00342121,0.00031071,0.03715557,0.06730728,-0.3445 7130,-0.04039541,-0.07407530,0.36756165,-0.03940390,0.10476035,-0.0167 8743,-0.00478914,-0.01310664,-0.00166102,-0.00405000,-0.01910019,-0.00 488001,0.07205735,-0.02318910,0.01329463,0.00067182,-0.00036998,-0.000 08488,-0.05773668,-0.05732752,0.00980915,0.00216192,0.00802241,0.00164 598,0.00184081,0.00501331,0.00191432,-0.00311155,-0.00154281,-0.004293 72,-0.06175005,0.08301090,-0.00736336,-0.00126579,-0.01014177,-0.00056 025,-0.30011264,0.00387158,0.11425423,-0.00204288,0.00020626,-0.001415 19,0.68611555,-0.01611556,0.10796366,-0.02352848,-0.00634797,-0.020419 41,-0.00242027,-0.00145082,-0.01081310,-0.00311410,0.09176569,-0.04981 341,0.01233062,0.00045450,0.00061254,-0.00028953,-0.05732769,-0.059148 36,0.01258195,0.00162923,0.00738977,0.00130919,0.00098442,0.00466641,0 .00227257,0.00307991,-0.00213949,0.00122777,0.00115568,0.07866507,-0.0 2153987,-0.00282146,-0.01065454,-0.00168049,0.09731300,-0.08412292,0.0 0994667,-0.00467435,0.00446517,0.00271607,-0.21788211,0.16459254,0.002 12333,-0.02019355,-0.03071067,-0.00382534,-0.01532387,-0.00168611,0.00 220050,0.00671400,0.00129347,-0.01470418,0.01281671,-0.00180630,0.0003 1527,0.00081907,-0.00027242,0.00982705,0.01259687,-0.00342371,-0.00025 095,-0.00101836,0.00000418,-0.00017649,-0.00042161,-0.00031168,-0.0032 8067,0.00558495,-0.00099249,-0.01527649,-0.01374017,0.02086864,-0.0003 1586,0.00097659,0.00127078,0.09465957,0.01338289,-0.17396126,0.0383876 2,-0.00076238,-0.01115621,-0.03051811,-0.06310110,0.72007788,0.0002276 9,-0.00506278,-0.00396104,-0.00021472,-0.00062229,0.00023090,-0.000115 93,-0.00011703,-0.00023108,-0.00222681,0.00283777,0.00035321,0.0000763 3,-0.00020810,-0.00001434,0.00216114,0.00162838,-0.00025055,-0.0000716 0,-0.00033817,-0.00008442,-0.00009578,-0.00021054,-0.00007195,0.000114 74,-0.00044353,-0.00046104,0.00193203,-0.00423245,0.00099942,-0.000266 55,0.00054522,-0.00106757,-0.00482537,0.00076072,0.03946968,-0.0049707 8,0.00260847,0.00254435,-0.06692825,0.00952808,0.03165347,0.07005684,0 .00337898,-0.02553687,-0.01404720,-0.00044968,-0.00204210,0.00005566,0 .00019075,0.00204242,0.00044157,-0.01218047,0.00290116,-0.00432967,0.0 0019611,-0.00010707,0.00053542,0.00803046,0.00739494,-0.00101805,-0.00 033836,-0.00107388,-0.00010151,-0.00019204,-0.00072030,-0.00031537,0.0 0003383,0.00056055,0.00030207,0.00267711,-0.01396256,0.00157606,0.0008 0235,0.00182411,-0.00063108,-0.01640803,0.00421805,0.00618275,0.000108 01,0.00646890,0.00185806,0.02138747,-0.03231540,-0.01222699,-0.0042226 7,0.04803168,0.00035510,-0.00277594,-0.00157922,-0.00024201,0.00017079 ,0.00044396,-0.00063430,-0.00007965,0.00026669,-0.00173817,0.00174364, 0.00164625,-0.00005375,-0.00061126,0.00019118,0.00164084,0.00130365,0. 00000475,-0.00008419,-0.00010054,-0.00003140,-0.00008104,-0.00014534,- 0.00006513,0.00017958,0.00073940,0.00039727,-0.00036671,-0.00176612,0. 00135984,0.00048360,-0.00106565,0.00045594,-0.00282081,0.00147037,-0.0 1111534,0.00169413,0.00006032,0.00089285,0.04110265,-0.00239347,-0.367 89492,-0.04297616,0.00479406,0.38959276,0.00261186,-0.00588486,0.00184 943,0.00027518,0.00074250,0.00048376,0.00036821,0.00039917,0.00017271, -0.00173496,0.00040501,-0.00004439,-0.00005585,0.00000646,0.00000759,0 .00183755,0.00098251,-0.00017554,-0.00009559,-0.00019109,-0.00008104,- 0.00007043,-0.00017325,-0.00001244,-0.00114103,0.00085410,-0.00078757, -0.00476851,-0.00192253,0.00521572,0.00030597,0.00005788,0.00020210,-0 .02252221,0.01958655,-0.02348984,0.00096731,-0.00187298,-0.00002900,-0 .22165657,0.10070945,-0.11081874,0.00514704,-0.00301383,0.00354125,0.2 4053205,0.01009425,-0.01791173,0.00896305,0.00112767,0.00153385,-0.000 28572,-0.00015297,0.00101600,0.00079031,-0.00613491,0.00015494,-0.0028 0274,-0.00027218,0.00005421,0.00009847,0.00501215,0.00466688,-0.000420 15,-0.00021041,-0.00071905,-0.00014568,-0.00017351,-0.00064601,-0.0001 0264,-0.00001471,0.00043805,0.00067619,0.00205998,-0.00161878,0.003520 55,0.00045185,0.00029694,0.00079998,-0.01430785,0.00692008,-0.00241543 ,-0.00073102,-0.00450516,-0.00167075,0.11638783,-0.09892854,0.07389694 ,-0.00245107,0.00231636,-0.00134426,-0.11068509,0.10693196,0.00247870, -0.00526919,0.00174886,0.00038347,0.00032305,0.00038474,0.00032508,0.0 0078774,-0.00018467,-0.00244305,0.00009001,-0.00052580,0.00005289,-0.0 0006902,0.00019939,0.00191130,0.00227004,-0.00031107,-0.00007189,-0.00 031459,-0.00006533,-0.00001248,-0.00010239,-0.00003870,0.00078022,0.00 031573,0.00070812,0.00376638,-0.00130751,0.00016629,0.00052215,0.00004 242,0.00046664,0.00968379,-0.00843088,0.01004355,-0.00075269,-0.001383 92,0.00093190,-0.11445699,0.07568245,-0.15129919,-0.02613288,0.0169242 0,-0.01456548,0.12396600,-0.07955814,0.15234075\\-0.00012016,-0.000138 19,0.00002857,0.00000514,-0.00005433,-0.00004950,0.00006657,0.00004719 ,-0.00002391,-0.00002539,0.00003851,-0.00001441,-0.00000083,-0.0000360 8,-0.00001271,-0.00007878,-0.00002372,-0.00013689,-0.00001719,-0.00004 497,-0.00001448,0.00005892,0.00003487,0.00008148,-0.00004286,-0.000060 04,0.00000249,0.00006927,0.00011095,0.00003864,0.00001408,0.00004945,- 0.00000221,0.00002426,-0.00006686,0.00001213,0.00001083,0.00005686,0.0 0001689,0.00005291,0.00008399,0.00006651,0.00002548,0.00004447,0.00006 426,-0.00004226,-0.00004210,-0.00005687\\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 19 13:17:04 2009.