Entering Link 1 = C:\G03W\l1.exe PID= 372. 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: IA32W-G03RevE.01 11-Sep-2007 11-Dec-2010 ****************************************** %chk=red_again.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------------- # 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 3 A2 2 D1 0 C 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 5 D3 0 H 5 B6 4 A5 1 D4 0 H 5 B7 4 A6 1 D5 0 H 1 B8 4 A7 5 D6 0 C 1 B9 4 A8 5 D7 0 C 10 B10 1 A9 4 D8 0 H 10 B11 1 A10 4 D9 0 C 11 B12 10 A11 1 D10 0 H 11 B13 10 A12 1 D11 0 H 13 B14 11 A13 10 D12 0 H 13 B15 11 A14 10 D13 0 Variables: B1 1.07427 B2 1.07289 B3 1.38122 B4 1.3812 B5 1.07602 B6 1.07425 B7 1.07287 B8 2.59796 B9 2.2 B10 1.38126 B11 1.07292 B12 1.3814 B13 1.07602 B14 1.07431 B15 1.07288 A1 114.99844 A2 119.79703 A3 122.00405 A4 118.07967 A5 120.02434 A6 119.77967 A7 123.69289 A8 99.62245 A9 99.64657 A10 93.89332 A11 121.99579 A12 118.0928 A13 120.00108 A14 119.77981 D1 -154.559 D2 -28.03223 D3 -164.33338 D4 -178.76398 D5 27.9489 D6 71.07897 D7 72.16716 D8 -54.97577 D9 66.11597 D10 72.16729 D11 -92.12674 D12 -178.72402 D13 28.02457 The following ModRedundant input section has been read: B 1 10 D B 5 13 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) 1.0729 estimate D2E/DX2 ! ! R3 R(1,4) 1.3812 estimate D2E/DX2 ! ! R4 R(1,9) 2.598 estimate D2E/DX2 ! ! R5 R(1,10) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,11) 2.7868 estimate D2E/DX2 ! ! R7 R(1,12) 2.5123 estimate D2E/DX2 ! ! R8 R(2,10) 2.5974 estimate D2E/DX2 ! ! R9 R(3,10) 2.5128 estimate D2E/DX2 ! ! R10 R(3,11) 2.8453 estimate D2E/DX2 ! ! R11 R(4,5) 1.3812 estimate D2E/DX2 ! ! R12 R(4,6) 1.076 estimate D2E/DX2 ! ! R13 R(4,10) 2.7863 estimate D2E/DX2 ! ! R14 R(4,12) 2.844 estimate D2E/DX2 ! ! R15 R(4,13) 2.7867 estimate D2E/DX2 ! ! R16 R(4,16) 2.8448 estimate D2E/DX2 ! ! R17 R(5,7) 1.0742 estimate D2E/DX2 ! ! R18 R(5,8) 1.0729 estimate D2E/DX2 ! ! R19 R(5,11) 2.7865 estimate D2E/DX2 ! ! R20 R(5,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(5,15) 2.5981 estimate D2E/DX2 ! ! R22 R(5,16) 2.5125 estimate D2E/DX2 ! ! R23 R(7,13) 2.598 estimate D2E/DX2 ! ! R24 R(8,11) 2.8436 estimate D2E/DX2 ! ! R25 R(8,13) 2.5116 estimate D2E/DX2 ! ! R26 R(9,10) 1.0743 estimate D2E/DX2 ! ! R27 R(10,11) 1.3813 estimate D2E/DX2 ! ! R28 R(10,12) 1.0729 estimate D2E/DX2 ! ! R29 R(11,13) 1.3814 estimate D2E/DX2 ! ! R30 R(11,14) 1.076 estimate D2E/DX2 ! ! R31 R(13,15) 1.0743 estimate D2E/DX2 ! ! R32 R(13,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9984 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0151 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.797 estimate D2E/DX2 ! ! A4 A(1,4,5) 122.004 estimate D2E/DX2 ! ! A5 A(1,4,6) 118.0797 estimate D2E/DX2 ! ! A6 A(5,4,6) 118.0952 estimate D2E/DX2 ! ! A7 A(4,5,7) 120.0243 estimate D2E/DX2 ! ! A8 A(4,5,8) 119.7797 estimate D2E/DX2 ! ! A9 A(7,5,8) 115.0086 estimate D2E/DX2 ! ! A10 A(9,10,11) 120.0324 estimate D2E/DX2 ! ! A11 A(9,10,12) 114.9908 estimate D2E/DX2 ! ! A12 A(11,10,12) 119.7724 estimate D2E/DX2 ! ! A13 A(10,11,13) 121.9958 estimate D2E/DX2 ! ! A14 A(10,11,14) 118.0928 estimate D2E/DX2 ! ! A15 A(13,11,14) 118.0815 estimate D2E/DX2 ! ! A16 A(11,13,15) 120.0011 estimate D2E/DX2 ! ! A17 A(11,13,16) 119.7798 estimate D2E/DX2 ! ! A18 A(15,13,16) 115.0162 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 178.6882 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 14.3548 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -28.0322 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 167.6344 estimate D2E/DX2 ! ! D5 D(1,4,5,7) -178.764 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 27.9489 estimate D2E/DX2 ! ! D7 D(6,4,5,7) -14.4329 estimate D2E/DX2 ! ! D8 D(6,4,5,8) -167.72 estimate D2E/DX2 ! ! D9 D(9,10,11,13) 178.7556 estimate D2E/DX2 ! ! D10 D(9,10,11,14) 14.4616 estimate D2E/DX2 ! ! D11 D(12,10,11,13) -28.0034 estimate D2E/DX2 ! ! D12 D(12,10,11,14) 167.7025 estimate D2E/DX2 ! ! D13 D(10,11,13,15) -178.724 estimate D2E/DX2 ! ! D14 D(10,11,13,16) 28.0246 estimate D2E/DX2 ! ! D15 D(14,11,13,15) -14.4283 estimate D2E/DX2 ! ! D16 D(14,11,13,16) -167.6797 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.074265 3 1 0 0.972377 0.000000 -0.453395 4 6 0 -1.079473 -0.514900 -0.690925 5 6 0 -1.134422 -0.511401 -2.071029 6 1 0 -1.991891 -0.689339 -0.147899 7 1 0 -1.998517 -0.902284 -2.575561 8 1 0 -0.225618 -0.538802 -2.640563 9 1 0 0.534596 2.537652 0.154700 10 6 0 -0.329383 2.146838 -0.350134 11 6 0 -0.384169 2.150527 -1.730303 12 1 0 -1.238347 2.174888 0.219207 13 6 0 -1.463699 1.635423 -2.421350 14 1 0 0.528416 2.324604 -2.273160 15 1 0 -1.463722 1.636149 -3.495662 16 1 0 -2.435923 1.635240 -1.967635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074265 0.000000 3 H 1.072886 1.810874 0.000000 4 C 1.381217 2.132201 2.128763 0.000000 5 C 2.416114 3.382502 2.704972 1.381202 0.000000 6 H 2.112982 2.436494 3.058660 1.076017 2.113136 7 H 3.382559 4.257866 3.760840 2.132267 1.074245 8 H 2.704401 3.760473 2.551314 2.128551 1.072867 9 H 2.597961 2.751558 2.645961 3.555049 4.127495 10 C 2.200000 2.597368 2.512799 2.786328 3.267385 11 C 2.786808 3.554990 2.845255 2.944190 2.786545 12 H 2.512308 2.644762 3.173300 2.844035 3.531590 13 C 3.268021 4.127512 3.532977 2.786735 2.200001 14 H 3.293974 4.109533 2.985370 3.626508 3.293753 15 H 4.127846 5.069882 4.226932 3.555447 2.598074 16 H 3.532608 4.226215 4.072278 2.844828 2.512502 6 7 8 9 10 6 H 0.000000 7 H 2.436993 0.000000 8 H 3.058718 1.810943 0.000000 9 H 4.109522 5.069926 4.225635 0.000000 10 C 3.293741 4.127430 3.531218 1.074268 0.000000 11 C 3.626790 3.555310 2.843625 2.132424 1.381261 12 H 2.984357 4.225822 4.070383 1.810825 1.072917 13 C 3.294250 2.598031 2.511604 3.382785 2.416228 14 H 4.466826 4.109701 2.983730 2.437198 2.113161 15 H 4.110276 2.752495 2.644713 4.258066 3.382584 16 H 2.985343 2.645737 3.172497 3.760670 2.704729 11 12 13 14 15 11 C 0.000000 12 H 2.128568 0.000000 13 C 1.381399 2.704505 0.000000 14 H 1.076015 3.058718 2.113162 0.000000 15 H 2.132255 3.760490 1.074312 2.436615 0.000000 16 H 2.128742 2.551017 1.072882 3.058737 1.811088 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 1.071796 -1.206991 0.253689 2 1 0 1.360423 -2.127518 -0.218932 3 1 0 0.896975 -1.275048 1.310046 4 6 0 1.440179 0.001468 -0.304596 5 6 0 1.069012 1.209121 0.253551 6 1 0 1.803569 0.001685 -1.317394 7 1 0 1.356467 2.130346 -0.218378 8 1 0 0.892804 1.276263 1.309717 9 1 0 -1.356210 -2.130528 0.218066 10 6 0 -1.068908 -1.209114 -0.253640 11 6 0 -1.440284 -0.001522 0.304646 12 1 0 -0.893367 -1.276153 -1.309974 13 6 0 -1.071735 1.207112 -0.253600 14 1 0 -1.803290 -0.001885 1.317580 15 1 0 -1.361071 2.127535 0.218896 16 1 0 -0.896660 1.274862 -1.309931 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614023 3.6642150 2.3300055 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7222071427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615185001 A.U. after 11 cycles Convg = 0.2971D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16987 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15286 -1.08957 -1.03946 -0.94009 -0.87948 Alpha occ. eigenvalues -- -0.75810 -0.74718 -0.65311 -0.63691 -0.60340 Alpha occ. eigenvalues -- -0.57891 -0.52961 -0.51246 -0.50419 -0.49615 Alpha occ. eigenvalues -- -0.47973 -0.30274 -0.30057 Alpha virt. eigenvalues -- 0.15803 0.16894 0.28177 0.28800 0.31312 Alpha virt. eigenvalues -- 0.31973 0.32728 0.32987 0.37694 0.38181 Alpha virt. eigenvalues -- 0.38744 0.38745 0.41752 0.53947 0.54002 Alpha virt. eigenvalues -- 0.58235 0.58641 0.87525 0.88082 0.88586 Alpha virt. eigenvalues -- 0.93202 0.98204 0.99654 1.06224 1.07158 Alpha virt. eigenvalues -- 1.07216 1.08355 1.11645 1.13247 1.18317 Alpha virt. eigenvalues -- 1.24304 1.30026 1.30332 1.31630 1.33878 Alpha virt. eigenvalues -- 1.34746 1.38107 1.40396 1.41087 1.43298 Alpha virt. eigenvalues -- 1.46195 1.51026 1.60788 1.64802 1.65635 Alpha virt. eigenvalues -- 1.75813 1.86365 1.97263 2.23357 2.26219 Alpha virt. eigenvalues -- 2.66193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304105 0.389720 0.397101 0.441297 -0.105926 -0.040941 2 H 0.389720 0.470982 -0.023623 -0.046161 0.003065 -0.002146 3 H 0.397101 -0.023623 0.469626 -0.051615 0.000587 0.002195 4 C 0.441297 -0.046161 -0.051615 5.272780 0.441270 0.405914 5 C -0.105926 0.003065 0.000587 0.441270 5.304108 -0.040918 6 H -0.040941 -0.002146 0.002195 0.405914 -0.040918 0.464260 7 H 0.003063 -0.000058 -0.000016 -0.046137 0.389735 -0.002141 8 H 0.000595 -0.000016 0.001808 -0.051659 0.397119 0.002196 9 H -0.006565 -0.000047 -0.000246 0.000513 0.000123 -0.000007 10 C 0.096359 -0.006569 -0.011839 -0.036328 -0.016844 0.000136 11 C -0.036271 0.000513 -0.003739 -0.038507 -0.036306 0.000026 12 H -0.011867 -0.000246 0.000524 -0.003745 0.000323 0.000266 13 C -0.016835 0.000123 0.000320 -0.036278 0.096375 0.000129 14 H 0.000132 -0.000007 0.000266 0.000026 0.000134 0.000003 15 H 0.000123 0.000000 -0.000005 0.000513 -0.006562 -0.000007 16 H 0.000322 -0.000005 0.000002 -0.003740 -0.011855 0.000266 7 8 9 10 11 12 1 C 0.003063 0.000595 -0.006565 0.096359 -0.036271 -0.011867 2 H -0.000058 -0.000016 -0.000047 -0.006569 0.000513 -0.000246 3 H -0.000016 0.001808 -0.000246 -0.011839 -0.003739 0.000524 4 C -0.046137 -0.051659 0.000513 -0.036328 -0.038507 -0.003745 5 C 0.389735 0.397119 0.000123 -0.016844 -0.036306 0.000323 6 H -0.002141 0.002196 -0.000007 0.000136 0.000026 0.000266 7 H 0.470920 -0.023605 0.000000 0.000124 0.000512 -0.000005 8 H -0.023605 0.469651 -0.000005 0.000324 -0.003750 0.000002 9 H 0.000000 -0.000005 0.470958 0.389714 -0.046111 -0.023632 10 C 0.000124 0.000324 0.389714 5.304139 0.441290 0.397097 11 C 0.000512 -0.003750 -0.046111 0.441290 5.272709 -0.051657 12 H -0.000005 0.000002 -0.023632 0.397097 -0.051657 0.469739 13 C -0.006563 -0.011891 0.003062 -0.105918 0.441298 0.000585 14 H -0.000007 0.000267 -0.002142 -0.040932 0.405901 0.002197 15 H -0.000047 -0.000246 -0.000058 0.003065 -0.046163 -0.000016 16 H -0.000246 0.000525 -0.000016 0.000589 -0.051626 0.001810 13 14 15 16 1 C -0.016835 0.000132 0.000123 0.000322 2 H 0.000123 -0.000007 0.000000 -0.000005 3 H 0.000320 0.000266 -0.000005 0.000002 4 C -0.036278 0.000026 0.000513 -0.003740 5 C 0.096375 0.000134 -0.006562 -0.011855 6 H 0.000129 0.000003 -0.000007 0.000266 7 H -0.006563 -0.000007 -0.000047 -0.000246 8 H -0.011891 0.000267 -0.000246 0.000525 9 H 0.003062 -0.002142 -0.000058 -0.000016 10 C -0.105918 -0.040932 0.003065 0.000589 11 C 0.441298 0.405901 -0.046163 -0.051626 12 H 0.000585 0.002197 -0.000016 0.001810 13 C 5.304194 -0.040940 0.389716 0.397087 14 H -0.040940 0.464317 -0.002144 0.002195 15 H 0.389716 -0.002144 0.470999 -0.023604 16 H 0.397087 0.002195 -0.023604 0.469635 Mulliken atomic charges: 1 1 C -0.414413 2 H 0.214475 3 H 0.218655 4 C -0.248143 5 C -0.414430 6 H 0.210769 7 H 0.214473 8 H 0.218685 9 H 0.214460 10 C -0.414407 11 C -0.248118 12 H 0.218627 13 C -0.414465 14 H 0.210733 15 H 0.214437 16 H 0.218662 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018718 2 H 0.000000 3 H 0.000000 4 C -0.037374 5 C 0.018728 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.018680 11 C -0.037384 12 H 0.000000 13 C 0.018634 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0005 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9754 YY= -35.6216 ZZ= -36.6094 XY= -0.0094 XZ= -1.9078 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2399 YY= 3.1139 ZZ= 2.1261 XY= -0.0094 XZ= -1.9078 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0044 YYY= -0.0043 ZZZ= 0.0006 XYY= -0.0012 XXY= 0.0018 XXZ= -0.0020 XZZ= 0.0004 YZZ= -0.0012 YYZ= 0.0000 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8820 YYYY= -307.8287 ZZZZ= -87.0744 XXXY= -0.0646 XXXZ= -13.5731 YYYX= -0.0083 YYYZ= -0.0082 ZZZX= -2.5978 ZZZY= -0.0069 XXYY= -116.4032 XXZZ= -78.7531 YYZZ= -68.7559 XXYZ= -0.0075 YYXZ= -4.1360 ZZXY= -0.0114 N-N= 2.277222071427D+02 E-N=-9.937174857893D+02 KE= 2.311162975073D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001659605 0.011080524 -0.001747272 2 1 0.000025168 -0.000007533 -0.000002888 3 1 -0.000004711 0.000004385 -0.000035072 4 6 -0.000078332 -0.000064824 0.000076280 5 6 -0.001661530 0.011046159 -0.001866800 6 1 0.000001759 -0.000010888 -0.000021421 7 1 -0.000003085 0.000030765 -0.000028472 8 1 0.000026614 -0.000072514 0.000000646 9 1 0.000009752 -0.000038999 -0.000003344 10 6 0.001647078 -0.010975327 0.001833595 11 6 -0.000010536 -0.000059455 -0.000077923 12 1 -0.000004154 0.000012174 -0.000014724 13 6 0.001781583 -0.010950182 0.001839332 14 1 -0.000012979 0.000035764 0.000009324 15 1 -0.000045030 -0.000046453 0.000040230 16 1 -0.000011990 0.000016405 -0.000001490 ------------------------------------------------------------------- Cartesian Forces: Max 0.011080524 RMS 0.003259252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003358993 RMS 0.001071374 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018714 RMS(Int)= 0.00051375 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000012 0.000419 0.000040 2 1 0 -0.000083 0.000036 1.074488 3 1 0 0.972548 0.000051 -0.453388 4 6 0 -1.079529 -0.514826 -0.690963 5 6 0 -1.134457 -0.511430 -2.071125 6 1 0 -1.991936 -0.689318 -0.147935 7 1 0 -1.998484 -0.902383 -2.575649 8 1 0 -0.225648 -0.538807 -2.640671 9 1 0 0.534829 2.537683 0.154751 10 6 0 -0.329274 2.146473 -0.349953 11 6 0 -0.384154 2.150434 -1.730339 12 1 0 -1.238427 2.174878 0.219365 13 6 0 -1.463763 1.635408 -2.421434 14 1 0 0.528416 2.324562 -2.273206 15 1 0 -1.463831 1.636214 -3.495712 16 1 0 -2.435995 1.635199 -1.967712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074448 0.000000 3 H 1.073043 1.811192 0.000000 4 C 1.381439 2.132395 2.128981 0.000000 5 C 2.416348 3.382793 2.705209 1.381259 0.000000 6 H 2.113171 2.436598 3.058871 1.076017 2.113190 7 H 3.382782 4.258107 3.761038 2.132304 1.074211 8 H 2.704634 3.760803 2.551519 2.128626 1.072878 9 H 2.597628 2.751672 2.645942 3.555165 4.127728 10 C 2.199198 2.597035 2.512483 2.785980 3.267294 11 C 2.786460 3.555106 2.845241 2.944056 2.786506 12 H 2.511992 2.644743 3.173465 2.844021 3.531772 13 C 3.267930 4.127745 3.533158 2.786695 2.200016 14 H 3.293706 4.109718 2.985355 3.626446 3.293758 15 H 4.127826 5.070145 4.227139 3.555457 2.598136 16 H 3.532518 4.226394 4.072474 2.844766 2.512511 6 7 8 9 10 6 H 0.000000 7 H 2.437055 0.000000 8 H 3.058784 1.810901 0.000000 9 H 4.109707 5.070189 4.225814 0.000000 10 C 3.293473 4.127409 3.531127 1.074451 0.000000 11 C 3.626728 3.555320 2.843563 2.132618 1.381483 12 H 2.984343 4.226030 4.070579 1.811143 1.073074 13 C 3.294255 2.598093 2.511614 3.383076 2.416462 14 H 4.466813 4.109729 2.983710 2.437301 2.113351 15 H 4.110304 2.752606 2.644789 4.258307 3.382808 16 H 2.985323 2.645813 3.172508 3.761000 2.704962 11 12 13 14 15 11 C 0.000000 12 H 2.128785 0.000000 13 C 1.381456 2.704742 0.000000 14 H 1.076015 3.058929 2.113216 0.000000 15 H 2.132292 3.760687 1.074278 2.436677 0.000000 16 H 2.128817 2.551221 1.072893 3.058804 1.811046 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 -1.071393 1.207122 0.253662 2 1 0 -1.360468 2.127679 -0.219043 3 1 0 -0.896858 1.275147 1.310228 4 6 0 -1.440116 -0.001511 -0.304571 5 6 0 -1.069001 -1.209225 0.253619 6 1 0 -1.803605 -0.001733 -1.317333 7 1 0 -1.356542 -2.130426 -0.218226 8 1 0 -0.892714 -1.276369 1.309783 9 1 0 1.356244 2.130696 0.218177 10 6 0 1.068499 1.209250 -0.253613 11 6 0 1.440221 0.001486 0.304621 12 1 0 0.893244 1.276256 -1.310156 13 6 0 1.071730 -1.207210 -0.253668 14 1 0 1.803326 0.001846 1.317520 15 1 0 1.361157 -2.127608 0.218745 16 1 0 0.896577 -1.274963 -1.309997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5606694 3.6648623 2.3300993 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7175009718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615201701 A.U. after 12 cycles Convg = 0.7706D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001655507 0.011107762 -0.001743493 2 1 0.000041039 0.000003038 -0.000137516 3 1 -0.000104098 0.000000662 0.000028038 4 6 -0.000024998 -0.000053697 -0.000033412 5 6 -0.001604841 0.010959590 -0.001683626 6 1 0.000004646 -0.000007138 -0.000021257 7 1 -0.000031551 0.000030927 -0.000035555 8 1 0.000019646 -0.000056478 0.000008178 9 1 -0.000105432 -0.000094458 -0.000049990 10 6 0.001653500 -0.010997793 0.001848493 11 6 -0.000126457 -0.000098804 -0.000082432 12 1 0.000101346 0.000018775 -0.000066286 13 6 0.001880038 -0.010793619 0.001939408 14 1 -0.000013702 0.000032924 0.000013097 15 1 -0.000034786 -0.000054826 0.000014088 16 1 0.000001156 0.000003136 0.000002265 ------------------------------------------------------------------- Cartesian Forces: Max 0.011107762 RMS 0.003245851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003320560 RMS 0.001056782 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000064 0.000016 0.000084 2 1 0 0.000109 -0.000065 1.074316 3 1 0 0.972449 0.000041 -0.453318 4 6 0 -1.079488 -0.514808 -0.690888 5 6 0 -1.134531 -0.511036 -2.071210 6 1 0 -1.991891 -0.689297 -0.147853 7 1 0 -1.998750 -0.902315 -2.575613 8 1 0 -0.225538 -0.538792 -2.640722 9 1 0 0.534563 2.537751 0.154788 10 6 0 -0.329348 2.146867 -0.350037 11 6 0 -0.384113 2.150453 -1.730264 12 1 0 -1.238317 2.174892 0.219315 13 6 0 -1.463712 1.635004 -2.421390 14 1 0 0.528461 2.324583 -2.273124 15 1 0 -1.463640 1.636112 -3.495884 16 1 0 -2.436094 1.635189 -1.967642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074231 0.000000 3 H 1.072896 1.810831 0.000000 4 C 1.381274 2.132237 2.128838 0.000000 5 C 2.416348 3.382726 2.705205 1.381424 0.000000 6 H 2.113036 2.436556 3.058726 1.076017 2.113325 7 H 3.382850 4.258107 3.761170 2.132461 1.074428 8 H 2.704638 3.760671 2.551519 2.128769 1.073024 9 H 2.598023 2.751669 2.646037 3.555059 4.127474 10 C 2.200016 2.597430 2.512808 2.786289 3.267294 11 C 2.786769 3.555000 2.845193 2.944056 2.786198 12 H 2.512317 2.644838 3.173311 2.843973 3.531500 13 C 3.267929 4.127491 3.532886 2.786387 2.199199 14 H 3.293978 4.109561 2.985350 3.626446 3.293485 15 H 4.128079 5.070145 4.227111 3.555564 2.597741 16 H 3.532790 4.226422 4.072474 2.844814 2.512186 6 7 8 9 10 6 H 0.000000 7 H 2.437096 0.000000 8 H 3.058929 1.811261 0.000000 9 H 4.109550 5.070189 4.225843 0.000000 10 C 3.293745 4.127663 3.531399 1.074235 0.000000 11 C 3.626728 3.555427 2.843610 2.132460 1.381318 12 H 2.984337 4.226001 4.070579 1.810783 1.072927 13 C 3.293982 2.597698 2.511288 3.383009 2.416462 14 H 4.466813 4.109886 2.983716 2.437260 2.113216 15 H 4.110461 2.752609 2.644695 4.258307 3.382875 16 H 2.985328 2.645718 3.172663 3.760868 2.704966 11 12 13 14 15 11 C 0.000000 12 H 2.128643 0.000000 13 C 1.381621 2.704738 0.000000 14 H 1.076015 3.058785 2.113351 0.000000 15 H 2.132449 3.760819 1.074495 2.436719 0.000000 16 H 2.128960 2.551221 1.073040 3.058948 1.811406 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 1.071791 -1.207090 0.253757 2 1 0 1.360508 -2.127591 -0.218781 3 1 0 0.896892 -1.275149 1.310112 4 6 0 1.440116 0.001432 -0.304571 5 6 0 1.068603 1.209256 0.253524 6 1 0 1.803605 0.001646 -1.317334 7 1 0 1.356502 2.130513 -0.218489 8 1 0 0.892681 1.276366 1.309899 9 1 0 -1.356286 -2.130608 0.217915 10 6 0 -1.068897 -1.209218 -0.253708 11 6 0 -1.440221 -0.001565 0.304621 12 1 0 -0.893278 -1.276258 -1.310040 13 6 0 -1.071332 1.207243 -0.253573 14 1 0 -1.803326 -0.001932 1.317520 15 1 0 -1.361116 2.127696 0.219007 16 1 0 -0.896543 1.274961 -1.310113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5606694 3.6648623 2.3300994 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7175015984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615201656 A.U. after 12 cycles Convg = 0.7764D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001758084 0.010923901 -0.001847370 2 1 0.000014931 0.000000857 0.000023236 3 1 -0.000017859 0.000017659 -0.000038829 4 6 0.000037641 -0.000025437 0.000080668 5 6 -0.001668030 0.011068703 -0.001881612 6 1 0.000002473 -0.000008037 -0.000025204 7 1 0.000112122 0.000086255 0.000018163 8 1 -0.000078780 -0.000079229 0.000052233 9 1 0.000038206 -0.000039173 0.000003749 10 6 0.001590401 -0.010888699 0.001650463 11 6 -0.000063721 -0.000070566 0.000031916 12 1 0.000002821 -0.000003862 -0.000022255 13 6 0.001777375 -0.010977380 0.001835347 14 1 -0.000015863 0.000031978 0.000009161 15 1 -0.000060928 -0.000057140 0.000174903 16 1 0.000087294 0.000020170 -0.000064570 ------------------------------------------------------------------- Cartesian Forces: Max 0.011068703 RMS 0.003245620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003311484 RMS 0.001056750 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04173 -0.00019 0.01621 0.01711 0.01739 Eigenvalues --- 0.01858 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02402 0.02424 0.02566 0.02609 Eigenvalues --- 0.02855 0.10578 0.12557 0.13773 0.14439 Eigenvalues --- 0.15077 0.15214 0.15257 0.15347 0.15672 Eigenvalues --- 0.15749 0.15996 0.18771 0.32774 0.33017 Eigenvalues --- 0.33538 0.33762 0.33813 0.34931 0.35821 Eigenvalues --- 0.36469 0.36480 0.36645 0.43579 0.43869 Eigenvalues --- 0.45360 0.461641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00701 -0.00093 -0.10941 0.21713 0.37501 R6 R7 R8 R9 R10 1 0.15400 0.09942 0.21707 0.09953 -0.03233 R11 R12 R13 R14 R15 1 0.10922 -0.00003 0.15394 -0.03240 -0.15313 R16 R17 R18 R19 R20 1 0.03239 0.00696 0.00073 -0.15298 -0.37444 R21 R22 R23 R24 R25 1 -0.21762 -0.09931 -0.21765 0.03253 -0.09918 R26 R27 R28 R29 R30 1 -0.00704 -0.10945 -0.00094 0.10930 -0.00003 R31 R32 A1 A2 A3 1 0.00699 0.00076 0.01649 0.05002 0.04771 A4 A5 A6 A7 A8 1 -0.00040 0.01143 -0.01113 -0.05014 -0.04761 A9 A10 A11 A12 A13 1 -0.01622 0.05013 0.01649 0.04773 -0.00042 A14 A15 A16 A17 A18 1 0.01144 -0.01111 -0.05015 -0.04767 -0.01633 D1 D2 D3 D4 D5 1 -0.16468 -0.16259 0.11623 0.11832 -0.16403 D6 D7 D8 D9 D10 1 0.11623 -0.16274 0.11753 -0.16477 -0.16268 D11 D12 D13 D14 D15 1 0.11602 0.11810 -0.16388 0.11636 -0.16258 D16 1 0.11766 RFO step: Lambda0=3.121292239D-09 Lambda=-7.51181791D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.01562333 RMS(Int)= 0.00039288 Iteration 2 RMS(Cart)= 0.00030422 RMS(Int)= 0.00027238 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03007 0.00063 0.00000 0.00078 0.00079 2.03085 R2 2.02746 0.00072 0.00000 -0.00024 -0.00024 2.02722 R3 2.61012 0.00124 0.00000 0.00028 0.00019 2.61031 R4 4.90944 -0.00119 0.00000 -0.06865 -0.06866 4.84078 R5 4.15740 -0.00336 0.00000 -0.10036 -0.10045 4.05695 R6 5.26630 -0.00162 0.00000 -0.04277 -0.04284 5.22346 R7 4.74757 -0.00130 0.00000 -0.06349 -0.06364 4.68393 R8 4.90831 -0.00116 0.00000 -0.06833 -0.06834 4.83997 R9 4.74850 -0.00129 0.00000 -0.06362 -0.06377 4.68473 R10 5.37675 -0.00036 0.00000 -0.01824 -0.01794 5.35881 R11 2.61009 0.00125 0.00000 -0.00020 -0.00030 2.60979 R12 2.03338 -0.00001 0.00000 -0.00108 -0.00108 2.03230 R13 5.26540 -0.00161 0.00000 -0.04264 -0.04272 5.22268 R14 5.37445 -0.00034 0.00000 -0.01794 -0.01763 5.35681 R15 5.26617 -0.00162 0.00000 -0.04287 -0.04295 5.22321 R16 5.37595 -0.00036 0.00000 -0.01838 -0.01808 5.35786 R17 2.03003 0.00065 0.00000 0.00086 0.00087 2.03090 R18 2.02743 0.00071 0.00000 -0.00020 -0.00020 2.02723 R19 5.26581 -0.00164 0.00000 -0.04281 -0.04289 5.22291 R20 4.15740 -0.00335 0.00000 -0.10056 -0.10065 4.05675 R21 4.90965 -0.00121 0.00000 -0.06900 -0.06901 4.84064 R22 4.74794 -0.00128 0.00000 -0.06421 -0.06437 4.68357 R23 4.90957 -0.00117 0.00000 -0.06893 -0.06894 4.84062 R24 5.37367 -0.00033 0.00000 -0.01802 -0.01772 5.35596 R25 4.74624 -0.00125 0.00000 -0.06389 -0.06405 4.68220 R26 2.03007 0.00064 0.00000 0.00079 0.00080 2.03087 R27 2.61020 0.00120 0.00000 0.00027 0.00017 2.61038 R28 2.02752 0.00071 0.00000 -0.00026 -0.00026 2.02726 R29 2.61047 0.00111 0.00000 -0.00029 -0.00038 2.61008 R30 2.03337 -0.00001 0.00000 -0.00108 -0.00108 2.03230 R31 2.03016 0.00063 0.00000 0.00084 0.00085 2.03100 R32 2.02745 0.00072 0.00000 -0.00019 -0.00019 2.02727 A1 2.00710 0.00003 0.00000 -0.00308 -0.00355 2.00355 A2 2.09466 -0.00050 0.00000 -0.01161 -0.01203 2.08263 A3 2.09085 -0.00040 0.00000 -0.00813 -0.00874 2.08212 A4 2.12937 -0.00014 0.00000 -0.01664 -0.01718 2.11220 A5 2.06088 0.00003 0.00000 0.00291 0.00270 2.06357 A6 2.06115 0.00000 0.00000 0.00290 0.00268 2.06384 A7 2.09482 -0.00050 0.00000 -0.01161 -0.01202 2.08280 A8 2.09055 -0.00038 0.00000 -0.00805 -0.00865 2.08190 A9 2.00728 0.00002 0.00000 -0.00308 -0.00354 2.00374 A10 2.09496 -0.00054 0.00000 -0.01167 -0.01208 2.08288 A11 2.00697 0.00005 0.00000 -0.00304 -0.00351 2.00346 A12 2.09042 -0.00037 0.00000 -0.00807 -0.00867 2.08175 A13 2.12923 -0.00011 0.00000 -0.01663 -0.01716 2.11206 A14 2.06111 0.00000 0.00000 0.00285 0.00264 2.06375 A15 2.06091 0.00002 0.00000 0.00294 0.00273 2.06364 A16 2.09441 -0.00048 0.00000 -0.01153 -0.01195 2.08247 A17 2.09055 -0.00037 0.00000 -0.00803 -0.00862 2.08193 A18 2.00741 -0.00001 0.00000 -0.00314 -0.00360 2.00381 D1 3.11870 0.00062 0.00000 -0.01010 -0.01010 3.10860 D2 0.25054 0.00106 0.00000 0.03495 0.03478 0.28532 D3 -0.48925 -0.00147 0.00000 -0.06618 -0.06585 -0.55511 D4 2.92577 -0.00103 0.00000 -0.02113 -0.02098 2.90479 D5 -3.12002 -0.00059 0.00000 0.01051 0.01051 -3.10951 D6 0.48780 0.00150 0.00000 0.06636 0.06604 0.55384 D7 -0.25190 -0.00102 0.00000 -0.03454 -0.03437 -0.28627 D8 -2.92727 0.00106 0.00000 0.02131 0.02116 -2.90610 D9 3.11987 0.00060 0.00000 -0.01034 -0.01034 3.10953 D10 0.25240 0.00102 0.00000 0.03461 0.03443 0.28683 D11 -0.48875 -0.00147 0.00000 -0.06621 -0.06589 -0.55464 D12 2.92696 -0.00106 0.00000 -0.02127 -0.02112 2.90584 D13 -3.11932 -0.00062 0.00000 0.01044 0.01044 -3.10888 D14 0.48912 0.00148 0.00000 0.06613 0.06581 0.55493 D15 -0.25182 -0.00104 0.00000 -0.03451 -0.03434 -0.28616 D16 -2.92656 0.00106 0.00000 0.02118 0.02103 -2.90553 Item Value Threshold Converged? Maximum Force 0.003359 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.051276 0.001800 NO RMS Displacement 0.015718 0.001200 NO Predicted change in Energy=-2.256108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007987 0.024669 -0.008475 2 1 0 -0.005989 0.011019 1.066119 3 1 0 0.964746 0.006602 -0.460440 4 6 0 -1.080123 -0.517681 -0.689957 5 6 0 -1.137138 -0.484267 -2.069419 6 1 0 -1.991505 -0.694104 -0.146963 7 1 0 -1.997901 -0.887697 -2.570743 8 1 0 -0.225747 -0.528905 -2.633504 9 1 0 0.533648 2.523358 0.150031 10 6 0 -0.326865 2.119794 -0.351579 11 6 0 -0.383589 2.153294 -1.731359 12 1 0 -1.238446 2.164969 0.212190 13 6 0 -1.455446 1.610774 -2.412902 14 1 0 0.528014 2.329439 -2.274072 15 1 0 -1.457299 1.624740 -3.487569 16 1 0 -2.428149 1.628589 -1.960801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074682 0.000000 3 H 1.072758 1.809068 0.000000 4 C 1.381316 2.125344 2.123450 0.000000 5 C 2.404472 3.369926 2.692152 1.381044 0.000000 6 H 2.114275 2.431264 3.054289 1.075447 2.114192 7 H 3.370072 4.242896 3.745721 2.125226 1.074707 8 H 2.691587 3.745267 2.535005 2.123078 1.072762 9 H 2.561628 2.728052 2.625373 3.543692 4.094300 10 C 2.146847 2.561203 2.479050 2.763723 3.223143 11 C 2.764137 3.543699 2.835759 2.950218 2.763847 12 H 2.478630 2.624432 3.156744 2.834703 3.497778 13 C 3.223683 4.094353 3.498972 2.764006 2.146742 14 H 3.276003 4.100866 2.979190 3.633403 3.275906 15 H 4.094487 5.044449 4.200974 3.543849 2.561555 16 H 3.498760 4.200671 4.048909 2.835259 2.478441 6 7 8 9 10 6 H 0.000000 7 H 2.431507 0.000000 8 H 3.054191 1.809199 0.000000 9 H 4.100813 5.044467 4.200126 0.000000 10 C 3.275808 4.094148 3.497572 1.074690 0.000000 11 C 3.633646 3.543754 2.834250 2.125535 1.381352 12 H 2.978320 4.200030 4.047282 1.809039 1.072780 13 C 3.276325 2.561548 2.477711 3.370152 2.404547 14 H 4.473744 4.101003 2.977831 2.431854 2.114414 15 H 4.101471 2.728582 2.623801 4.243056 3.370073 16 H 2.979190 2.624659 3.155611 3.745459 2.691890 11 12 13 14 15 11 C 0.000000 12 H 2.123276 0.000000 13 C 1.381197 2.691715 0.000000 14 H 1.075446 3.054329 2.114205 0.000000 15 H 2.125205 3.745392 1.074760 2.431181 0.000000 16 H 2.123248 2.534756 1.072783 3.054214 1.809305 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 -1.044126 1.201300 0.254562 2 1 0 -1.349565 2.120166 -0.211630 3 1 0 -0.878489 1.266893 1.312424 4 6 0 -1.445575 -0.001432 -0.293441 5 6 0 -1.041579 -1.203171 0.254184 6 1 0 -1.818968 -0.001585 -1.301986 7 1 0 -1.345623 -2.122729 -0.211610 8 1 0 -0.874725 -1.268109 1.311900 9 1 0 1.345566 2.122932 0.210898 10 6 0 1.041486 1.203217 -0.254527 11 6 0 1.445670 0.001362 0.293480 12 1 0 0.875223 1.267910 -1.312368 13 6 0 1.044091 -1.201328 -0.254221 14 1 0 1.818733 0.001800 1.302146 15 1 0 1.349863 -2.120121 0.212074 16 1 0 0.878177 -1.266844 -1.312070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6070918 3.7392746 2.3675848 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9399430679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.616933672 A.U. after 12 cycles Convg = 0.5194D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705933 0.007428324 0.001445850 2 1 0.000768094 0.000813251 0.000252990 3 1 0.000497286 0.000796357 0.000042279 4 6 -0.001455643 0.004582220 -0.000160268 5 6 -0.002165948 0.005981861 -0.004118985 6 1 -0.000226988 -0.000397109 0.000210888 7 1 0.000073690 0.000542941 -0.001033637 8 1 0.000067372 0.000530680 -0.000722267 9 1 -0.000046442 -0.000534994 0.001013769 10 6 0.002187244 -0.006035425 0.003923178 11 6 0.001519897 -0.004626223 0.000400397 12 1 -0.000069397 -0.000583218 0.000715443 13 6 -0.000795784 -0.007281778 -0.001476775 14 1 0.000223766 0.000420009 -0.000210479 15 1 -0.000789348 -0.000859776 -0.000194310 16 1 -0.000493733 -0.000777120 -0.000088073 ------------------------------------------------------------------- Cartesian Forces: Max 0.007428324 RMS 0.002432380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004849410 RMS 0.001652913 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04139 0.00235 0.01617 0.01717 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02188 0.02366 Eigenvalues --- 0.02432 0.02483 0.02658 0.02710 0.02725 Eigenvalues --- 0.03052 0.10189 0.12841 0.13692 0.14335 Eigenvalues --- 0.14865 0.15014 0.15322 0.15327 0.15564 Eigenvalues --- 0.15676 0.15944 0.18873 0.32622 0.32870 Eigenvalues --- 0.33409 0.33601 0.33775 0.34845 0.35778 Eigenvalues --- 0.36467 0.36480 0.36634 0.43830 0.43969 Eigenvalues --- 0.45441 0.460521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00678 -0.00108 -0.10957 0.21813 0.37643 R6 R7 R8 R9 R10 1 0.15565 0.10070 0.21808 0.10080 -0.03099 R11 R12 R13 R14 R15 1 0.10936 -0.00003 0.15559 -0.03108 -0.15459 R16 R17 R18 R19 R20 1 0.03120 0.00672 0.00088 -0.15443 -0.37541 R21 R22 R23 R24 R25 1 -0.21825 -0.10030 -0.21828 0.03136 -0.10017 R26 R27 R28 R29 R30 1 -0.00680 -0.10961 -0.00109 0.10944 -0.00003 R31 R32 A1 A2 A3 1 0.00675 0.00090 0.02206 0.05357 0.05289 A4 A5 A6 A7 A8 1 -0.00037 0.01073 -0.01046 -0.05363 -0.05273 A9 A10 A11 A12 A13 1 -0.02172 0.05367 0.02204 0.05289 -0.00039 A14 A15 A16 A17 A18 1 0.01074 -0.01044 -0.05364 -0.05277 -0.02182 D1 D2 D3 D4 D5 1 -0.16220 -0.16003 0.11433 0.11650 -0.16163 D6 D7 D8 D9 D10 1 0.11406 -0.16006 0.11564 -0.16228 -0.16012 D11 D12 D13 D14 D15 1 0.11413 0.11629 -0.16149 0.11420 -0.15990 D16 1 0.11579 RFO step: Lambda0=1.122593702D-08 Lambda=-5.27715783D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02231396 RMS(Int)= 0.00013783 Iteration 2 RMS(Cart)= 0.00007618 RMS(Int)= 0.00002772 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03085 0.00108 0.00000 0.00201 0.00202 2.03287 R2 2.02722 0.00084 0.00000 0.00061 0.00060 2.02782 R3 2.61031 0.00469 0.00000 0.01044 0.01041 2.62072 R4 4.84078 -0.00150 0.00000 -0.08940 -0.08941 4.75137 R5 4.05695 -0.00313 0.00000 -0.09133 -0.09141 3.96554 R6 5.22346 -0.00199 0.00000 -0.07603 -0.07600 5.14746 R7 4.68393 -0.00106 0.00000 -0.04768 -0.04769 4.63624 R8 4.83997 -0.00148 0.00000 -0.08907 -0.08909 4.75088 R9 4.68473 -0.00105 0.00000 -0.04790 -0.04790 4.63683 R10 5.35881 0.00044 0.00000 -0.03800 -0.03796 5.32085 R11 2.60979 0.00485 0.00000 0.01048 0.01044 2.62024 R12 2.03230 0.00036 0.00000 0.00022 0.00022 2.03252 R13 5.22268 -0.00199 0.00000 -0.07572 -0.07570 5.14699 R14 5.35681 0.00046 0.00000 -0.03736 -0.03733 5.31949 R15 5.22321 -0.00196 0.00000 -0.07644 -0.07641 5.14681 R16 5.35786 0.00045 0.00000 -0.03843 -0.03840 5.31947 R17 2.03090 0.00107 0.00000 0.00200 0.00201 2.03291 R18 2.02723 0.00079 0.00000 0.00057 0.00056 2.02779 R19 5.22291 -0.00198 0.00000 -0.07632 -0.07629 5.14663 R20 4.05675 -0.00311 0.00000 -0.09167 -0.09175 3.96500 R21 4.84064 -0.00153 0.00000 -0.09033 -0.09034 4.75030 R22 4.68357 -0.00101 0.00000 -0.04777 -0.04777 4.63581 R23 4.84062 -0.00150 0.00000 -0.09025 -0.09027 4.75036 R24 5.35596 0.00047 0.00000 -0.03777 -0.03773 5.31822 R25 4.68220 -0.00098 0.00000 -0.04727 -0.04727 4.63492 R26 2.03087 0.00108 0.00000 0.00200 0.00201 2.03288 R27 2.61038 0.00466 0.00000 0.01043 0.01039 2.62077 R28 2.02726 0.00083 0.00000 0.00059 0.00058 2.02784 R29 2.61008 0.00474 0.00000 0.01038 0.01035 2.62043 R30 2.03230 0.00036 0.00000 0.00022 0.00022 2.03252 R31 2.03100 0.00105 0.00000 0.00197 0.00198 2.03298 R32 2.02727 0.00079 0.00000 0.00056 0.00055 2.02782 A1 2.00355 -0.00070 0.00000 -0.00668 -0.00670 1.99685 A2 2.08263 0.00074 0.00000 0.00003 0.00001 2.08263 A3 2.08212 -0.00008 0.00000 -0.00017 -0.00020 2.08191 A4 2.11220 0.00272 0.00000 0.00290 0.00288 2.11508 A5 2.06357 -0.00114 0.00000 -0.00299 -0.00300 2.06057 A6 2.06384 -0.00115 0.00000 -0.00293 -0.00294 2.06089 A7 2.08280 0.00075 0.00000 0.00005 0.00003 2.08283 A8 2.08190 -0.00004 0.00000 0.00002 -0.00001 2.08189 A9 2.00374 -0.00072 0.00000 -0.00677 -0.00679 1.99694 A10 2.08288 0.00071 0.00000 -0.00002 -0.00005 2.08283 A11 2.00346 -0.00069 0.00000 -0.00663 -0.00665 1.99681 A12 2.08175 -0.00005 0.00000 -0.00005 -0.00009 2.08166 A13 2.11206 0.00274 0.00000 0.00294 0.00292 2.11499 A14 2.06375 -0.00116 0.00000 -0.00304 -0.00305 2.06070 A15 2.06364 -0.00114 0.00000 -0.00287 -0.00288 2.06075 A16 2.08247 0.00076 0.00000 0.00017 0.00014 2.08261 A17 2.08193 -0.00004 0.00000 0.00004 0.00001 2.08194 A18 2.00381 -0.00074 0.00000 -0.00681 -0.00683 1.99698 D1 3.10860 0.00119 0.00000 -0.00435 -0.00433 3.10427 D2 0.28532 -0.00009 0.00000 0.00693 0.00691 0.29223 D3 -0.55511 0.00091 0.00000 -0.02063 -0.02058 -0.57568 D4 2.90479 -0.00037 0.00000 -0.00935 -0.00933 2.89546 D5 -3.10951 -0.00116 0.00000 0.00482 0.00480 -3.10471 D6 0.55384 -0.00092 0.00000 0.02089 0.02084 0.57468 D7 -0.28627 0.00012 0.00000 -0.00647 -0.00646 -0.29273 D8 -2.90610 0.00036 0.00000 0.00960 0.00959 -2.89652 D9 3.10953 0.00117 0.00000 -0.00470 -0.00468 3.10485 D10 0.28683 -0.00013 0.00000 0.00636 0.00634 0.29318 D11 -0.55464 0.00091 0.00000 -0.02071 -0.02066 -0.57531 D12 2.90584 -0.00039 0.00000 -0.00965 -0.00964 2.89620 D13 -3.10888 -0.00119 0.00000 0.00463 0.00461 -3.10427 D14 0.55493 -0.00094 0.00000 0.02050 0.02045 0.57538 D15 -0.28616 0.00010 0.00000 -0.00646 -0.00645 -0.29261 D16 -2.90553 0.00036 0.00000 0.00941 0.00940 -2.89614 Item Value Threshold Converged? Maximum Force 0.004849 0.000450 NO RMS Force 0.001653 0.000300 NO Maximum Displacement 0.050537 0.001800 NO RMS Displacement 0.022348 0.001200 NO Predicted change in Energy=-1.865214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002600 0.049968 -0.010909 2 1 0 -0.002913 0.036847 1.064762 3 1 0 0.974027 0.019816 -0.454511 4 6 0 -1.076559 -0.496773 -0.697180 5 6 0 -1.136798 -0.461391 -2.081989 6 1 0 -1.989614 -0.667361 -0.154898 7 1 0 -1.999807 -0.863895 -2.582476 8 1 0 -0.227484 -0.520991 -2.648601 9 1 0 0.536073 2.499861 0.161230 10 6 0 -0.326854 2.097089 -0.339148 11 6 0 -0.387227 2.132349 -1.724235 12 1 0 -1.236235 2.157221 0.227357 13 6 0 -1.461111 1.585436 -2.410180 14 1 0 0.525910 2.302730 -2.266443 15 1 0 -1.460959 1.598431 -3.485908 16 1 0 -2.437628 1.615257 -1.966316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075750 0.000000 3 H 1.073076 1.806347 0.000000 4 C 1.386824 2.131174 2.128534 0.000000 5 C 2.416044 3.381712 2.708474 1.386570 0.000000 6 H 2.117432 2.435253 3.056984 1.075565 2.117404 7 H 3.381855 4.254558 3.762030 2.131082 1.075770 8 H 2.708134 3.761739 2.559323 2.128277 1.073058 9 H 2.514315 2.678305 2.592598 3.509596 4.074254 10 C 2.098472 2.514060 2.453704 2.723667 3.199895 11 C 2.723919 3.509605 2.815671 2.905564 2.723478 12 H 2.453394 2.591972 3.149397 2.814951 3.492864 13 C 3.200222 4.074272 3.493667 2.723572 2.098187 14 H 3.231361 4.063349 2.948831 3.587159 3.230942 15 H 4.074330 5.027229 4.196492 3.509223 2.513749 16 H 3.493295 4.196028 4.058371 2.814940 2.453163 6 7 8 9 10 6 H 0.000000 7 H 2.435543 0.000000 8 H 3.056973 1.806401 0.000000 9 H 4.063290 5.027272 4.195679 0.000000 10 C 3.231239 4.074153 3.492534 1.075753 0.000000 11 C 3.587316 3.509198 2.814282 2.131320 1.386850 12 H 2.948214 4.195873 4.057282 1.806336 1.073088 13 C 3.231209 2.513782 2.452696 3.381874 2.416093 14 H 4.428084 4.062836 2.947380 2.435685 2.117537 15 H 4.063117 2.677609 2.591234 4.254683 3.381857 16 H 2.948271 2.591821 3.148620 3.761898 2.708359 11 12 13 14 15 11 C 0.000000 12 H 2.128413 0.000000 13 C 1.386673 2.708156 0.000000 14 H 1.075565 3.057019 2.117410 0.000000 15 H 2.131070 3.761793 1.075806 2.435319 0.000000 16 H 2.128411 2.559154 1.073075 3.057001 1.806468 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 -1.018988 1.207169 0.255004 2 1 0 -1.323918 2.126014 -0.214015 3 1 0 -0.867858 1.279146 1.314944 4 6 0 -1.423081 -0.001420 -0.292083 5 6 0 -1.016456 -1.208874 0.254989 6 1 0 -1.789949 -0.001677 -1.303146 7 1 0 -1.319643 -2.128542 -0.213593 8 1 0 -0.864286 -1.280174 1.314807 9 1 0 1.320041 2.128582 0.213526 10 6 0 1.016570 1.208989 -0.254983 11 6 0 1.423146 0.001208 0.292114 12 1 0 0.864936 1.280279 -1.314909 13 6 0 1.018803 -1.207102 -0.255019 14 1 0 1.789799 0.001523 1.303254 15 1 0 1.323618 -2.126100 0.213907 16 1 0 0.867292 -1.278874 -1.314916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5684396 3.8699149 2.4093911 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8861974122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618420923 A.U. after 10 cycles Convg = 0.6133D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003070519 0.004630163 -0.000485114 2 1 0.000228283 -0.000072130 -0.000368363 3 1 0.000345396 0.000776879 -0.000353240 4 6 0.000767447 0.001291997 -0.000549939 5 6 -0.002243997 0.004930091 0.000850340 6 1 -0.000174675 -0.000300954 0.000150397 7 1 0.000450498 0.000034232 0.000023790 8 1 0.000326767 0.000706018 -0.000400210 9 1 -0.000426841 -0.000045933 -0.000028566 10 6 0.002207988 -0.004970320 -0.001035431 11 6 -0.000666709 -0.001290023 0.000819759 12 1 -0.000312016 -0.000744146 0.000399324 13 6 0.002995151 -0.004571129 0.000398010 14 1 0.000163175 0.000310861 -0.000166006 15 1 -0.000241775 0.000066460 0.000409529 16 1 -0.000348173 -0.000752067 0.000335719 ------------------------------------------------------------------- Cartesian Forces: Max 0.004970320 RMS 0.001655260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001412189 RMS 0.000613908 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04133 0.00236 0.01615 0.01721 0.01742 Eigenvalues --- 0.01957 0.02065 0.02108 0.02192 0.02426 Eigenvalues --- 0.02440 0.02500 0.02684 0.02740 0.02877 Eigenvalues --- 0.03036 0.10127 0.12862 0.13625 0.14267 Eigenvalues --- 0.14860 0.15001 0.15315 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18925 0.32551 0.32725 Eigenvalues --- 0.33130 0.33322 0.33712 0.34785 0.35741 Eigenvalues --- 0.36461 0.36480 0.36597 0.43897 0.44207 Eigenvalues --- 0.45360 0.460081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00675 -0.00120 -0.10977 0.21828 0.37638 R6 R7 R8 R9 R10 1 0.15511 0.10059 0.21824 0.10068 -0.03019 R11 R12 R13 R14 R15 1 0.10955 -0.00003 0.15505 -0.03029 -0.15456 R16 R17 R18 R19 R20 1 0.03005 0.00669 0.00101 -0.15439 -0.37614 R21 R22 R23 R24 R25 1 -0.21906 -0.10072 -0.21909 0.03024 -0.10062 R26 R27 R28 R29 R30 1 -0.00677 -0.10980 -0.00120 0.10964 -0.00003 R31 R32 A1 A2 A3 1 0.00672 0.00103 0.02328 0.05483 0.05382 A4 A5 A6 A7 A8 1 -0.00042 0.01059 -0.01030 -0.05492 -0.05367 A9 A10 A11 A12 A13 1 -0.02294 0.05492 0.02323 0.05380 -0.00043 A14 A15 A16 A17 A18 1 0.01060 -0.01029 -0.05491 -0.05370 -0.02303 D1 D2 D3 D4 D5 1 -0.16164 -0.15931 0.11379 0.11612 -0.16096 D6 D7 D8 D9 D10 1 0.11391 -0.15948 0.11539 -0.16172 -0.15941 D11 D12 D13 D14 D15 1 0.11361 0.11592 -0.16085 0.11405 -0.15934 D16 1 0.11556 RFO step: Lambda0=1.559248359D-09 Lambda=-2.87470025D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.01831953 RMS(Int)= 0.00020772 Iteration 2 RMS(Cart)= 0.00017205 RMS(Int)= 0.00009844 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 -0.00021 0.00000 -0.00064 -0.00064 2.03223 R2 2.02782 0.00125 0.00000 0.00305 0.00305 2.03087 R3 2.62072 -0.00051 0.00000 -0.00009 -0.00011 2.62060 R4 4.75137 -0.00028 0.00000 -0.05988 -0.05989 4.69148 R5 3.96554 -0.00141 0.00000 -0.09341 -0.09338 3.87216 R6 5.14746 -0.00062 0.00000 -0.04054 -0.04059 5.10687 R7 4.63624 -0.00122 0.00000 -0.09177 -0.09185 4.54439 R8 4.75088 -0.00027 0.00000 -0.05967 -0.05968 4.69121 R9 4.63683 -0.00122 0.00000 -0.09209 -0.09217 4.54466 R10 5.32085 -0.00062 0.00000 -0.04638 -0.04625 5.27460 R11 2.62024 -0.00037 0.00000 -0.00006 -0.00009 2.62015 R12 2.03252 0.00027 0.00000 0.00036 0.00036 2.03288 R13 5.14699 -0.00062 0.00000 -0.04034 -0.04040 5.10659 R14 5.31949 -0.00061 0.00000 -0.04576 -0.04562 5.27386 R15 5.14681 -0.00059 0.00000 -0.04039 -0.04045 5.10636 R16 5.31947 -0.00061 0.00000 -0.04631 -0.04618 5.27328 R17 2.03291 -0.00023 0.00000 -0.00069 -0.00068 2.03223 R18 2.02779 0.00123 0.00000 0.00306 0.00307 2.03085 R19 5.14663 -0.00060 0.00000 -0.04030 -0.04035 5.10627 R20 3.96500 -0.00140 0.00000 -0.09328 -0.09325 3.87174 R21 4.75030 -0.00029 0.00000 -0.05956 -0.05957 4.69073 R22 4.63581 -0.00119 0.00000 -0.09212 -0.09220 4.54360 R23 4.75036 -0.00028 0.00000 -0.05963 -0.05964 4.69072 R24 5.31822 -0.00059 0.00000 -0.04568 -0.04555 5.27267 R25 4.63492 -0.00117 0.00000 -0.09166 -0.09174 4.54318 R26 2.03288 -0.00021 0.00000 -0.00065 -0.00065 2.03223 R27 2.62077 -0.00054 0.00000 -0.00011 -0.00014 2.62063 R28 2.02784 0.00124 0.00000 0.00303 0.00304 2.03088 R29 2.62043 -0.00044 0.00000 -0.00015 -0.00017 2.62026 R30 2.03252 0.00027 0.00000 0.00036 0.00036 2.03288 R31 2.03298 -0.00024 0.00000 -0.00072 -0.00071 2.03227 R32 2.02782 0.00123 0.00000 0.00304 0.00305 2.03087 A1 1.99685 -0.00026 0.00000 -0.00557 -0.00573 1.99113 A2 2.08263 -0.00003 0.00000 -0.00530 -0.00544 2.07720 A3 2.08191 -0.00013 0.00000 -0.00505 -0.00527 2.07664 A4 2.11508 -0.00007 0.00000 -0.01023 -0.01041 2.10467 A5 2.06057 0.00003 0.00000 0.00196 0.00194 2.06251 A6 2.06089 0.00000 0.00000 0.00188 0.00185 2.06274 A7 2.08283 -0.00003 0.00000 -0.00531 -0.00545 2.07738 A8 2.08189 -0.00013 0.00000 -0.00502 -0.00524 2.07665 A9 1.99694 -0.00026 0.00000 -0.00561 -0.00577 1.99118 A10 2.08283 -0.00005 0.00000 -0.00539 -0.00553 2.07730 A11 1.99681 -0.00026 0.00000 -0.00556 -0.00572 1.99110 A12 2.08166 -0.00012 0.00000 -0.00497 -0.00519 2.07647 A13 2.11499 -0.00006 0.00000 -0.01019 -0.01037 2.10462 A14 2.06070 0.00002 0.00000 0.00191 0.00189 2.06259 A15 2.06075 0.00001 0.00000 0.00193 0.00191 2.06266 A16 2.08261 -0.00002 0.00000 -0.00522 -0.00535 2.07726 A17 2.08194 -0.00013 0.00000 -0.00503 -0.00526 2.07668 A18 1.99698 -0.00027 0.00000 -0.00563 -0.00579 1.99120 D1 3.10427 0.00022 0.00000 -0.00595 -0.00595 3.09832 D2 0.29223 0.00035 0.00000 0.01549 0.01543 0.30766 D3 -0.57568 -0.00072 0.00000 -0.04002 -0.03990 -0.61558 D4 2.89546 -0.00059 0.00000 -0.01858 -0.01852 2.87694 D5 -3.10471 -0.00022 0.00000 0.00613 0.00613 -3.09858 D6 0.57468 0.00071 0.00000 0.04028 0.04016 0.61485 D7 -0.29273 -0.00035 0.00000 -0.01530 -0.01524 -0.30796 D8 -2.89652 0.00059 0.00000 0.01886 0.01880 -2.87772 D9 3.10485 0.00021 0.00000 -0.00619 -0.00619 3.09866 D10 0.29318 0.00033 0.00000 0.01509 0.01503 0.30821 D11 -0.57531 -0.00073 0.00000 -0.04022 -0.04010 -0.61541 D12 2.89620 -0.00061 0.00000 -0.01894 -0.01889 2.87732 D13 -3.10427 -0.00024 0.00000 0.00592 0.00592 -3.09835 D14 0.57538 0.00070 0.00000 0.03994 0.03982 0.61521 D15 -0.29261 -0.00036 0.00000 -0.01536 -0.01530 -0.30791 D16 -2.89614 0.00058 0.00000 0.01866 0.01860 -2.87754 Item Value Threshold Converged? Maximum Force 0.001412 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.046075 0.001800 NO RMS Displacement 0.018341 0.001200 NO Predicted change in Energy=-1.067665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015277 0.072882 -0.013862 2 1 0 -0.010544 0.048303 1.061259 3 1 0 0.963002 0.040366 -0.457570 4 6 0 -1.081261 -0.495347 -0.694970 5 6 0 -1.146070 -0.437038 -2.078750 6 1 0 -1.990660 -0.680837 -0.151061 7 1 0 -2.003579 -0.850677 -2.578834 8 1 0 -0.235296 -0.499327 -2.645803 9 1 0 0.539868 2.486561 0.157555 10 6 0 -0.317627 2.072707 -0.342377 11 6 0 -0.382535 2.130907 -1.726410 12 1 0 -1.228436 2.135498 0.224594 13 6 0 -1.448393 1.562569 -2.407252 14 1 0 0.526923 2.316298 -2.270252 15 1 0 -1.453313 1.587025 -3.482392 16 1 0 -2.426579 1.594703 -1.963319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075412 0.000000 3 H 1.074692 1.804078 0.000000 4 C 1.386764 2.127517 2.126584 0.000000 5 C 2.408832 3.374111 2.702650 1.386523 0.000000 6 H 2.118739 2.433561 3.055847 1.075756 2.118668 7 H 3.374224 4.246249 3.754240 2.127410 1.075409 8 H 2.702396 3.754027 2.552557 2.126364 1.074681 9 H 2.482623 2.657958 2.557595 3.499520 4.048565 10 C 2.049057 2.482480 2.404930 2.702288 3.162298 11 C 2.702437 3.499531 2.791197 2.906768 2.702123 12 H 2.404787 2.557274 3.107623 2.790807 3.454000 13 C 3.162484 4.048578 3.454444 2.702169 2.048839 14 H 3.227722 4.065912 2.942081 3.601822 3.227450 15 H 4.048613 5.009392 4.168965 3.499202 2.482225 16 H 3.454084 4.168531 4.021505 2.790502 2.404371 6 7 8 9 10 6 H 0.000000 7 H 2.433742 0.000000 8 H 3.055813 1.804095 0.000000 9 H 4.065861 5.009402 4.168360 0.000000 10 C 3.227638 4.048500 3.453681 1.075409 0.000000 11 C 3.601901 3.499179 2.790178 2.127591 1.386777 12 H 2.941741 4.168608 4.020921 1.804062 1.074697 13 C 3.227588 2.482222 2.404148 3.374194 2.408855 14 H 4.451069 4.065513 2.941047 2.433805 2.118798 15 H 4.065674 2.657367 2.556621 4.246310 3.374221 16 H 2.941494 2.556887 3.106843 3.754108 2.702521 11 12 13 14 15 11 C 0.000000 12 H 2.126497 0.000000 13 C 1.386581 2.702451 0.000000 14 H 1.075755 3.055852 2.118668 0.000000 15 H 2.127403 3.754083 1.075429 2.433610 0.000000 16 H 2.126442 2.552443 1.074689 3.055828 1.804131 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 -0.992843 1.203885 0.255874 2 1 0 -1.314880 2.122302 -0.201633 3 1 0 -0.828002 1.275980 1.315399 4 6 0 -1.426880 -0.000956 -0.276184 5 6 0 -0.991203 -1.204947 0.255830 6 1 0 -1.823246 -0.001131 -1.276256 7 1 0 -1.312023 -2.123945 -0.201358 8 1 0 -0.825603 -1.276576 1.315257 9 1 0 1.312352 2.123948 0.201340 10 6 0 0.991285 1.205042 -0.255859 11 6 0 1.426920 0.000763 0.276199 12 1 0 0.826185 1.276690 -1.315379 13 6 0 0.992715 -1.203813 -0.255843 14 1 0 1.823177 0.001003 1.276313 15 1 0 1.314625 -2.122361 0.201531 16 1 0 0.827452 -1.275753 -1.315310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6050677 3.9511606 2.4426307 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0579449446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619103806 A.U. after 10 cycles Convg = 0.5329D-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 0.002200858 0.001952519 -0.000050136 2 1 0.000361851 0.000347200 0.000271111 3 1 -0.000401970 -0.000160135 0.000393155 4 6 -0.001007313 0.002846557 0.000012675 5 6 0.000914029 0.001278911 -0.002603597 6 1 -0.000113949 -0.000075665 0.000068936 7 1 -0.000087513 0.000148993 -0.000542153 8 1 -0.000506908 -0.000255571 0.000194182 9 1 0.000095057 -0.000158173 0.000539152 10 6 -0.000909361 -0.001337245 0.002446079 11 6 0.001111171 -0.002826805 0.000220055 12 1 0.000514637 0.000219005 -0.000190898 13 6 -0.002309195 -0.001896595 -0.000014181 14 1 0.000107170 0.000080850 -0.000079426 15 1 -0.000366473 -0.000351678 -0.000258069 16 1 0.000397907 0.000187831 -0.000406885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002846557 RMS 0.001085744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002381763 RMS 0.000830455 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04106 0.00391 0.01612 0.01723 0.01741 Eigenvalues --- 0.01990 0.02067 0.02111 0.02203 0.02459 Eigenvalues --- 0.02489 0.02543 0.02748 0.02810 0.02994 Eigenvalues --- 0.03288 0.09743 0.12870 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18859 0.32367 0.32613 Eigenvalues --- 0.33106 0.33331 0.33636 0.34713 0.35725 Eigenvalues --- 0.36467 0.36480 0.36664 0.43867 0.44254 Eigenvalues --- 0.45398 0.459101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00650 -0.00125 -0.10982 0.21894 0.37765 R6 R7 R8 R9 R10 1 0.15570 0.10118 0.21891 0.10124 -0.02894 R11 R12 R13 R14 R15 1 0.10959 -0.00003 0.15564 -0.02907 -0.15502 R16 R17 R18 R19 R20 1 0.02898 0.00644 0.00106 -0.15483 -0.37715 R21 R22 R23 R24 R25 1 -0.21951 -0.10106 -0.21954 0.02918 -0.10099 R26 R27 R28 R29 R30 1 -0.00653 -0.10985 -0.00126 0.10967 -0.00003 R31 R32 A1 A2 A3 1 0.00647 0.00108 0.02685 0.05646 0.05684 A4 A5 A6 A7 A8 1 -0.00039 0.01025 -0.00999 -0.05655 -0.05668 A9 A10 A11 A12 A13 1 -0.02649 0.05654 0.02679 0.05682 -0.00040 A14 A15 A16 A17 A18 1 0.01026 -0.00998 -0.05653 -0.05668 -0.02657 D1 D2 D3 D4 D5 1 -0.16033 -0.15796 0.11226 0.11463 -0.15968 D6 D7 D8 D9 D10 1 0.11228 -0.15809 0.11387 -0.16040 -0.15805 D11 D12 D13 D14 D15 1 0.11209 0.11444 -0.15959 0.11242 -0.15796 D16 1 0.11405 RFO step: Lambda0=1.415190604D-10 Lambda=-1.09421808D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.02464005 RMS(Int)= 0.00019305 Iteration 2 RMS(Cart)= 0.00012459 RMS(Int)= 0.00003120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03223 0.00068 0.00000 0.00169 0.00169 2.03393 R2 2.03087 -0.00081 0.00000 -0.00343 -0.00342 2.02745 R3 2.62060 0.00225 0.00000 0.00671 0.00673 2.62734 R4 4.69148 -0.00071 0.00000 -0.09125 -0.09126 4.60021 R5 3.87216 -0.00098 0.00000 -0.08789 -0.08781 3.78435 R6 5.10687 -0.00121 0.00000 -0.08835 -0.08835 5.01851 R7 4.54439 0.00036 0.00000 -0.02441 -0.02440 4.51999 R8 4.69121 -0.00071 0.00000 -0.09098 -0.09099 4.60021 R9 4.54466 0.00036 0.00000 -0.02470 -0.02469 4.51997 R10 5.27460 0.00033 0.00000 -0.03902 -0.03907 5.23553 R11 2.62015 0.00238 0.00000 0.00693 0.00696 2.62711 R12 2.03288 0.00014 0.00000 0.00021 0.00021 2.03309 R13 5.10659 -0.00121 0.00000 -0.08805 -0.08806 5.01853 R14 5.27386 0.00034 0.00000 -0.03829 -0.03833 5.23553 R15 5.10636 -0.00118 0.00000 -0.08829 -0.08830 5.01806 R16 5.27328 0.00034 0.00000 -0.03858 -0.03863 5.23466 R17 2.03223 0.00068 0.00000 0.00169 0.00170 2.03393 R18 2.03085 -0.00083 0.00000 -0.00343 -0.00342 2.02743 R19 5.10627 -0.00118 0.00000 -0.08814 -0.08815 5.01812 R20 3.87174 -0.00097 0.00000 -0.08792 -0.08783 3.78391 R21 4.69073 -0.00072 0.00000 -0.09100 -0.09101 4.59971 R22 4.54360 0.00040 0.00000 -0.02419 -0.02418 4.51942 R23 4.69072 -0.00071 0.00000 -0.09098 -0.09099 4.59973 R24 5.27267 0.00035 0.00000 -0.03793 -0.03798 5.23470 R25 4.54318 0.00041 0.00000 -0.02377 -0.02376 4.51942 R26 2.03223 0.00068 0.00000 0.00169 0.00170 2.03393 R27 2.62063 0.00224 0.00000 0.00669 0.00672 2.62735 R28 2.03088 -0.00081 0.00000 -0.00343 -0.00342 2.02746 R29 2.62026 0.00234 0.00000 0.00685 0.00688 2.62714 R30 2.03288 0.00014 0.00000 0.00021 0.00021 2.03309 R31 2.03227 0.00067 0.00000 0.00167 0.00167 2.03394 R32 2.03087 -0.00083 0.00000 -0.00344 -0.00344 2.02743 A1 1.99113 -0.00027 0.00000 -0.00549 -0.00555 1.98558 A2 2.07720 0.00035 0.00000 -0.00134 -0.00140 2.07580 A3 2.07664 0.00000 0.00000 -0.00155 -0.00158 2.07506 A4 2.10467 0.00121 0.00000 -0.00226 -0.00225 2.10243 A5 2.06251 -0.00045 0.00000 -0.00008 -0.00011 2.06240 A6 2.06274 -0.00048 0.00000 -0.00021 -0.00024 2.06250 A7 2.07738 0.00035 0.00000 -0.00145 -0.00151 2.07587 A8 2.07665 0.00001 0.00000 -0.00156 -0.00159 2.07506 A9 1.99118 -0.00027 0.00000 -0.00555 -0.00561 1.98557 A10 2.07730 0.00034 0.00000 -0.00141 -0.00146 2.07584 A11 1.99110 -0.00027 0.00000 -0.00546 -0.00552 1.98558 A12 2.07647 0.00002 0.00000 -0.00142 -0.00145 2.07503 A13 2.10462 0.00122 0.00000 -0.00223 -0.00221 2.10241 A14 2.06259 -0.00046 0.00000 -0.00013 -0.00016 2.06243 A15 2.06266 -0.00047 0.00000 -0.00015 -0.00018 2.06248 A16 2.07726 0.00036 0.00000 -0.00136 -0.00141 2.07585 A17 2.07668 0.00001 0.00000 -0.00159 -0.00161 2.07507 A18 1.99120 -0.00027 0.00000 -0.00555 -0.00561 1.98558 D1 3.09832 0.00069 0.00000 0.00261 0.00259 3.10091 D2 0.30766 -0.00010 0.00000 0.01077 0.01077 0.31843 D3 -0.61558 0.00077 0.00000 -0.01495 -0.01498 -0.63056 D4 2.87694 -0.00002 0.00000 -0.00678 -0.00679 2.87015 D5 -3.09858 -0.00069 0.00000 -0.00248 -0.00246 -3.10104 D6 0.61485 -0.00079 0.00000 0.01544 0.01548 0.63032 D7 -0.30796 0.00011 0.00000 -0.01062 -0.01062 -0.31858 D8 -2.87772 0.00001 0.00000 0.00731 0.00732 -2.87040 D9 3.09866 0.00069 0.00000 0.00226 0.00224 3.10090 D10 0.30821 -0.00011 0.00000 0.01027 0.01028 0.31848 D11 -0.61541 0.00077 0.00000 -0.01512 -0.01515 -0.63056 D12 2.87732 -0.00003 0.00000 -0.00710 -0.00711 2.87021 D13 -3.09835 -0.00070 0.00000 -0.00270 -0.00268 -3.10103 D14 0.61521 -0.00079 0.00000 0.01510 0.01513 0.63034 D15 -0.30791 0.00010 0.00000 -0.01071 -0.01071 -0.31862 D16 -2.87754 0.00001 0.00000 0.00709 0.00710 -2.87044 Item Value Threshold Converged? Maximum Force 0.002382 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.074760 0.001800 NO RMS Displacement 0.024694 0.001200 NO Predicted change in Energy=-5.556361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005759 0.096903 -0.022287 2 1 0 -0.001726 0.073200 1.053752 3 1 0 0.972572 0.044691 -0.459575 4 6 0 -1.077186 -0.469576 -0.703576 5 6 0 -1.138608 -0.414096 -2.091314 6 1 0 -1.990315 -0.641275 -0.161169 7 1 0 -1.997449 -0.827141 -2.591538 8 1 0 -0.229025 -0.497106 -2.654184 9 1 0 0.533945 2.462837 0.170145 10 6 0 -0.325011 2.049806 -0.329892 11 6 0 -0.386606 2.105130 -1.717759 12 1 0 -1.234538 2.133066 0.233061 13 6 0 -1.458021 1.538566 -2.398780 14 1 0 0.526500 2.276772 -2.260223 15 1 0 -1.462296 1.562209 -3.474827 16 1 0 -2.436253 1.590607 -1.961279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076307 0.000000 3 H 1.072883 1.800063 0.000000 4 C 1.390327 2.130591 2.127326 0.000000 5 C 2.413574 3.379555 2.707423 1.390204 0.000000 6 H 2.121947 2.437415 3.055862 1.075867 2.121903 7 H 3.379606 4.252253 3.758508 2.130525 1.076307 8 H 2.707319 3.758417 2.560017 2.127206 1.072872 9 H 2.434329 2.603473 2.537001 3.458059 4.023478 10 C 2.002592 2.434329 2.391867 2.655690 3.136138 11 C 2.655682 3.458055 2.770524 2.852118 2.655476 12 H 2.391875 2.537008 3.116471 2.770522 3.449632 13 C 3.136109 4.023440 3.449633 2.655445 2.002361 14 H 3.169146 4.014621 2.902326 3.540817 3.168894 15 H 4.023513 4.985824 4.162114 3.457787 2.434064 16 H 3.449369 4.161714 4.032997 2.770061 2.391574 6 7 8 9 10 6 H 0.000000 7 H 2.437476 0.000000 8 H 3.055822 1.800048 0.000000 9 H 4.014619 4.985860 4.161757 0.000000 10 C 3.169167 4.023544 3.449391 1.076308 0.000000 11 C 3.540847 3.457820 2.770082 2.130622 1.390334 12 H 2.902342 4.162117 4.032994 1.800066 1.072887 13 C 3.168904 2.434072 2.391573 3.379583 2.413581 14 H 4.388095 4.014270 2.901796 2.437491 2.121971 15 H 4.014284 2.602995 2.536768 4.252285 3.379612 16 H 2.901820 2.536785 3.116170 3.758435 2.707329 11 12 13 14 15 11 C 0.000000 12 H 2.127314 0.000000 13 C 1.390222 2.707391 0.000000 14 H 1.075867 3.055874 2.121902 0.000000 15 H 2.130531 3.758481 1.076314 2.437452 0.000000 16 H 2.127226 2.559983 1.072872 3.055830 1.800062 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 -0.967371 1.207012 0.257493 2 1 0 -1.285372 2.126350 -0.203082 3 1 0 -0.829470 1.280301 1.318949 4 6 0 -1.397842 0.000203 -0.282244 5 6 0 -0.967735 -1.206562 0.257564 6 1 0 -1.774831 0.000262 -1.289899 7 1 0 -1.286043 -2.125903 -0.202795 8 1 0 -0.829646 -1.279717 1.318995 9 1 0 1.286227 2.125864 0.203054 10 6 0 0.967873 1.206631 -0.257489 11 6 0 1.397855 -0.000357 0.282252 12 1 0 0.830006 1.279937 -1.318954 13 6 0 0.967229 -1.206950 -0.257574 14 1 0 1.774803 -0.000489 1.289923 15 1 0 1.285158 -2.126421 0.202802 16 1 0 0.829113 -1.280045 -1.319004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800206 4.1005461 2.4973339 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3793325317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619105451 A.U. after 11 cycles Convg = 0.4900D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003300733 -0.000980591 0.001325864 2 1 0.000087121 -0.000679414 -0.000118928 3 1 0.000942739 0.000568626 -0.000682075 4 6 0.000635472 -0.003114713 0.000534827 5 6 -0.002716240 -0.000740073 0.002291852 6 1 0.000079548 -0.000096439 -0.000024527 7 1 0.000278705 -0.000594957 0.000234955 8 1 0.000969123 0.000562871 -0.000649270 9 1 -0.000278999 0.000592638 -0.000235436 10 6 0.002711692 0.000716765 -0.002395110 11 6 -0.000555204 0.003144724 -0.000370083 12 1 -0.000959790 -0.000577945 0.000645005 13 6 0.003229613 0.000973243 -0.001379925 14 1 -0.000082664 0.000097336 0.000020207 15 1 -0.000087564 0.000682339 0.000123654 16 1 -0.000952819 -0.000554409 0.000678989 ------------------------------------------------------------------- Cartesian Forces: Max 0.003300733 RMS 0.001315630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001790668 RMS 0.000823710 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04099 0.00257 0.01611 0.01728 0.01744 Eigenvalues --- 0.02013 0.02067 0.02112 0.02205 0.02467 Eigenvalues --- 0.02518 0.02566 0.02782 0.02850 0.03140 Eigenvalues --- 0.03957 0.09833 0.12998 0.13492 0.14130 Eigenvalues --- 0.14721 0.14854 0.15292 0.15322 0.15480 Eigenvalues --- 0.15618 0.15893 0.18968 0.32310 0.32427 Eigenvalues --- 0.32737 0.32921 0.33557 0.34654 0.35647 Eigenvalues --- 0.36472 0.36480 0.36712 0.43879 0.44646 Eigenvalues --- 0.45299 0.458771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00653 0.00145 0.11002 -0.21960 -0.37725 R6 R7 R8 R9 R10 1 -0.15500 -0.10180 -0.21958 -0.10185 0.02851 R11 R12 R13 R14 R15 1 -0.10981 0.00003 -0.15493 0.02865 0.15480 R16 R17 R18 R19 R20 1 -0.02823 -0.00647 -0.00125 0.15460 0.37736 R21 R22 R23 R24 R25 1 0.22075 0.10201 0.22078 -0.02846 0.10196 R26 R27 R28 R29 R30 1 0.00656 0.11006 0.00146 -0.10990 0.00003 R31 R32 A1 A2 A3 1 -0.00650 -0.00127 -0.02807 -0.05817 -0.05781 A4 A5 A6 A7 A8 1 0.00043 -0.01011 0.00983 0.05831 0.05770 A9 A10 A11 A12 A13 1 0.02777 -0.05825 -0.02799 -0.05778 0.00043 A14 A15 A16 A17 A18 1 -0.01012 0.00983 0.05828 0.05770 0.02784 D1 D2 D3 D4 D5 1 0.15946 0.15700 -0.11168 -0.11414 0.15876 D6 D7 D8 D9 D10 1 -0.11187 0.15720 -0.11342 0.15952 0.15711 D11 D12 D13 D14 D15 1 -0.11154 -0.11395 0.15868 -0.11201 0.15708 D16 1 -0.11361 RFO step: Lambda0=4.070069833D-09 Lambda=-4.99600756D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01486848 RMS(Int)= 0.00010006 Iteration 2 RMS(Cart)= 0.00008102 RMS(Int)= 0.00003805 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03393 -0.00067 0.00000 -0.00103 -0.00101 2.03291 R2 2.02745 0.00179 0.00000 0.00367 0.00369 2.03114 R3 2.62734 -0.00135 0.00000 -0.00106 -0.00103 2.62630 R4 4.60021 0.00097 0.00000 0.02468 0.02466 4.62487 R5 3.78435 0.00042 0.00000 0.00645 0.00663 3.79098 R6 5.01851 0.00158 0.00000 0.03144 0.03140 5.04991 R7 4.51999 -0.00104 0.00000 -0.03330 -0.03333 4.48666 R8 4.60021 0.00097 0.00000 0.02473 0.02471 4.62492 R9 4.51997 -0.00104 0.00000 -0.03333 -0.03336 4.48661 R10 5.23553 -0.00034 0.00000 -0.00428 -0.00428 5.23125 R11 2.62711 -0.00126 0.00000 -0.00094 -0.00091 2.62619 R12 2.03309 -0.00006 0.00000 -0.00009 -0.00009 2.03301 R13 5.01853 0.00158 0.00000 0.03145 0.03141 5.04993 R14 5.23553 -0.00034 0.00000 -0.00420 -0.00421 5.23132 R15 5.01806 0.00161 0.00000 0.03156 0.03152 5.04958 R16 5.23466 -0.00033 0.00000 -0.00401 -0.00401 5.23064 R17 2.03393 -0.00067 0.00000 -0.00102 -0.00101 2.03292 R18 2.02743 0.00179 0.00000 0.00368 0.00369 2.03113 R19 5.01812 0.00160 0.00000 0.03153 0.03149 5.04961 R20 3.78391 0.00042 0.00000 0.00673 0.00691 3.79082 R21 4.59971 0.00096 0.00000 0.02483 0.02481 4.62452 R22 4.51942 -0.00102 0.00000 -0.03281 -0.03284 4.48658 R23 4.59973 0.00096 0.00000 0.02480 0.02477 4.62450 R24 5.23470 -0.00033 0.00000 -0.00394 -0.00395 5.23075 R25 4.51942 -0.00102 0.00000 -0.03273 -0.03276 4.48666 R26 2.03393 -0.00067 0.00000 -0.00103 -0.00101 2.03291 R27 2.62735 -0.00136 0.00000 -0.00108 -0.00105 2.62630 R28 2.02746 0.00179 0.00000 0.00366 0.00368 2.03115 R29 2.62714 -0.00127 0.00000 -0.00097 -0.00094 2.62620 R30 2.03309 -0.00006 0.00000 -0.00009 -0.00009 2.03301 R31 2.03394 -0.00067 0.00000 -0.00104 -0.00102 2.03292 R32 2.02743 0.00179 0.00000 0.00367 0.00369 2.03113 A1 1.98558 0.00000 0.00000 -0.00040 -0.00040 1.98518 A2 2.07580 0.00002 0.00000 0.00082 0.00080 2.07661 A3 2.07506 -0.00020 0.00000 -0.00163 -0.00164 2.07342 A4 2.10243 -0.00085 0.00000 -0.00170 -0.00171 2.10072 A5 2.06240 0.00034 0.00000 0.00055 0.00055 2.06295 A6 2.06250 0.00033 0.00000 0.00052 0.00052 2.06303 A7 2.07587 0.00001 0.00000 0.00080 0.00079 2.07666 A8 2.07506 -0.00020 0.00000 -0.00159 -0.00160 2.07345 A9 1.98557 0.00000 0.00000 -0.00041 -0.00041 1.98516 A10 2.07584 0.00001 0.00000 0.00079 0.00077 2.07662 A11 1.98558 0.00000 0.00000 -0.00040 -0.00040 1.98518 A12 2.07503 -0.00020 0.00000 -0.00160 -0.00161 2.07342 A13 2.10241 -0.00085 0.00000 -0.00169 -0.00169 2.10071 A14 2.06243 0.00034 0.00000 0.00053 0.00054 2.06296 A15 2.06248 0.00033 0.00000 0.00055 0.00055 2.06303 A16 2.07585 0.00001 0.00000 0.00083 0.00081 2.07666 A17 2.07507 -0.00020 0.00000 -0.00160 -0.00161 2.07346 A18 1.98558 0.00000 0.00000 -0.00042 -0.00041 1.98517 D1 3.10091 -0.00032 0.00000 -0.00229 -0.00228 3.09863 D2 0.31843 0.00014 0.00000 -0.00047 -0.00045 0.31798 D3 -0.63056 -0.00066 0.00000 -0.00463 -0.00466 -0.63522 D4 2.87015 -0.00020 0.00000 -0.00281 -0.00283 2.86732 D5 -3.10104 0.00031 0.00000 0.00245 0.00243 -3.09861 D6 0.63032 0.00065 0.00000 0.00476 0.00479 0.63512 D7 -0.31858 -0.00015 0.00000 0.00063 0.00061 -0.31797 D8 -2.87040 0.00019 0.00000 0.00294 0.00296 -2.86744 D9 3.10090 -0.00032 0.00000 -0.00233 -0.00232 3.09859 D10 0.31848 0.00014 0.00000 -0.00058 -0.00056 0.31793 D11 -0.63056 -0.00066 0.00000 -0.00466 -0.00469 -0.63525 D12 2.87021 -0.00020 0.00000 -0.00291 -0.00293 2.86728 D13 -3.10103 0.00031 0.00000 0.00240 0.00239 -3.09864 D14 0.63034 0.00065 0.00000 0.00469 0.00472 0.63506 D15 -0.31862 -0.00015 0.00000 0.00065 0.00062 -0.31799 D16 -2.87044 0.00019 0.00000 0.00294 0.00296 -2.86748 Item Value Threshold Converged? Maximum Force 0.001791 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.052744 0.001800 NO RMS Displacement 0.014859 0.001200 NO Predicted change in Energy=-2.524261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016888 0.094239 -0.016742 2 1 0 -0.008308 0.065199 1.058604 3 1 0 0.962123 0.054169 -0.458559 4 6 0 -1.082694 -0.482123 -0.697441 5 6 0 -1.148647 -0.416390 -2.084040 6 1 0 -1.991830 -0.669158 -0.153491 7 1 0 -2.003341 -0.834892 -2.585682 8 1 0 -0.237435 -0.486939 -2.649698 9 1 0 0.539948 2.470550 0.164191 10 6 0 -0.314871 2.052029 -0.337214 11 6 0 -0.381089 2.117670 -1.723863 12 1 0 -1.225992 2.122758 0.228586 13 6 0 -1.446994 1.541296 -2.404284 14 1 0 0.527978 2.304683 -2.267935 15 1 0 -1.455839 1.570241 -3.479632 16 1 0 -2.425897 1.581262 -1.962242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075771 0.000000 3 H 1.074835 1.801011 0.000000 4 C 1.389780 2.130155 2.127428 0.000000 5 C 2.411503 3.377649 2.705358 1.389722 0.000000 6 H 2.121762 2.437789 3.056486 1.075822 2.121761 7 H 3.377682 4.251016 3.756202 2.130138 1.075774 8 H 2.705340 3.756175 2.555939 2.127390 1.074827 9 H 2.447377 2.624171 2.530800 3.477593 4.029928 10 C 2.006100 2.447403 2.374212 2.672310 3.136825 11 C 2.672298 3.477603 2.768257 2.881790 2.672140 12 H 2.374238 2.530856 3.088539 2.768296 3.435330 13 C 3.136804 4.029922 3.435293 2.672125 2.006016 14 H 3.201689 4.045831 2.920126 3.581480 3.201425 15 H 4.029984 4.995606 4.155947 3.477358 2.447191 16 H 3.435045 4.155562 4.008959 2.767937 2.374198 6 7 8 9 10 6 H 0.000000 7 H 2.437858 0.000000 8 H 3.056493 1.800998 0.000000 9 H 4.045811 4.995605 4.155603 0.000000 10 C 3.201687 4.029993 3.435103 1.075771 0.000000 11 C 3.581474 3.477363 2.767994 2.130160 1.389780 12 H 2.920151 4.155967 4.009024 1.801014 1.074836 13 C 3.201409 2.447181 2.374236 3.377650 2.411499 14 H 4.434415 4.045426 2.919717 2.437805 2.121771 15 H 4.045418 2.623655 2.530867 4.251020 3.377679 16 H 2.919654 2.530816 3.088594 3.756167 2.705322 11 12 13 14 15 11 C 0.000000 12 H 2.127426 0.000000 13 C 1.389724 2.705355 0.000000 14 H 1.075822 3.056489 2.121760 0.000000 15 H 2.130139 3.756193 1.075774 2.437857 0.000000 16 H 2.127393 2.555918 1.074826 3.056496 1.801002 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 0.969457 1.205883 -0.256899 2 1 0 1.297347 2.125603 0.194639 3 1 0 0.806489 1.278184 -1.316844 4 6 0 1.415137 0.000087 0.271225 5 6 0 0.969633 -1.205620 -0.257097 6 1 0 1.818418 0.000067 1.268600 7 1 0 1.297597 -2.125412 0.194247 8 1 0 0.806571 -1.277754 -1.317031 9 1 0 -1.297788 2.125329 -0.194653 10 6 0 -0.969730 1.205676 0.256900 11 6 0 -1.415138 -0.000217 -0.271229 12 1 0 -0.806807 1.278014 1.316851 13 6 0 -0.969362 -1.205824 0.257099 14 1 0 -1.818427 -0.000339 -1.268601 15 1 0 -1.297140 -2.125691 -0.194225 16 1 0 -0.806239 -1.277905 1.317026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991852 4.0566259 2.4790778 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0583712045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619248546 A.U. after 12 cycles Convg = 0.5070D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001800419 -0.000860075 -0.000647649 2 1 -0.000011684 -0.000031249 0.000226817 3 1 -0.000279734 -0.000687753 0.000364329 4 6 -0.000309420 0.000785104 0.000027895 5 6 0.001673953 -0.000915100 -0.000867942 6 1 -0.000051394 0.000049746 0.000010123 7 1 -0.000180339 -0.000117153 -0.000080506 8 1 -0.000308239 -0.000699741 0.000301577 9 1 0.000182234 0.000110770 0.000085115 10 6 -0.001698613 0.000903730 0.000833394 11 6 0.000347988 -0.000766441 0.000047117 12 1 0.000314180 0.000700740 -0.000303676 13 6 -0.001814089 0.000850455 0.000607891 14 1 0.000047231 -0.000052166 -0.000017482 15 1 0.000012395 0.000040711 -0.000225602 16 1 0.000275112 0.000688422 -0.000361402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814089 RMS 0.000676086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000928614 RMS 0.000378905 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04095 0.00798 0.01610 0.01726 0.01742 Eigenvalues --- 0.02020 0.02069 0.02112 0.02209 0.02470 Eigenvalues --- 0.02541 0.02569 0.02787 0.02853 0.03155 Eigenvalues --- 0.05365 0.09605 0.13049 0.13461 0.14103 Eigenvalues --- 0.14627 0.14785 0.15216 0.15317 0.15449 Eigenvalues --- 0.15609 0.15848 0.18943 0.32249 0.32482 Eigenvalues --- 0.32949 0.33179 0.33563 0.34653 0.35684 Eigenvalues --- 0.36480 0.36482 0.37596 0.43839 0.45299 Eigenvalues --- 0.45361 0.458541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00641 0.00131 0.10990 -0.21920 -0.37782 R6 R7 R8 R9 R10 1 -0.15522 -0.10132 -0.21918 -0.10136 0.02845 R11 R12 R13 R14 R15 1 -0.10969 0.00003 -0.15516 0.02860 0.15497 R16 R17 R18 R19 R20 1 -0.02811 -0.00634 -0.00119 0.15477 0.37803 R21 R22 R23 R24 R25 1 0.22042 0.10181 0.22044 -0.02834 0.10177 R26 R27 R28 R29 R30 1 0.00643 0.10994 0.00132 -0.10977 0.00003 R31 R32 A1 A2 A3 1 -0.00637 -0.00120 -0.02866 -0.05764 -0.05828 A4 A5 A6 A7 A8 1 0.00042 -0.01010 0.00985 0.05777 0.05817 A9 A10 A11 A12 A13 1 0.02836 -0.05772 -0.02858 -0.05825 0.00042 A14 A15 A16 A17 A18 1 -0.01011 0.00984 0.05773 0.05816 0.02843 D1 D2 D3 D4 D5 1 0.15968 0.15719 -0.11127 -0.11377 0.15891 D6 D7 D8 D9 D10 1 -0.11151 0.15737 -0.11305 0.15974 0.15729 D11 D12 D13 D14 D15 1 -0.11112 -0.11358 0.15884 -0.11166 0.15725 D16 1 -0.11324 RFO step: Lambda0=8.268336016D-11 Lambda=-1.59603349D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753701 RMS(Int)= 0.00002466 Iteration 2 RMS(Cart)= 0.00002450 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00028 0.00000 0.00033 0.00033 2.03325 R2 2.03114 -0.00093 0.00000 -0.00148 -0.00148 2.02966 R3 2.62630 0.00042 0.00000 -0.00079 -0.00079 2.62551 R4 4.62487 -0.00008 0.00000 0.02321 0.02322 4.64809 R5 3.79098 0.00021 0.00000 0.03064 0.03065 3.82163 R6 5.04991 -0.00046 0.00000 0.01038 0.01037 5.06028 R7 4.48666 0.00086 0.00000 0.03619 0.03618 4.52284 R8 4.62492 -0.00008 0.00000 0.02318 0.02318 4.64810 R9 4.48661 0.00087 0.00000 0.03628 0.03627 4.52288 R10 5.23125 0.00028 0.00000 0.01763 0.01764 5.24889 R11 2.62619 0.00045 0.00000 -0.00079 -0.00079 2.62540 R12 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R13 5.04993 -0.00046 0.00000 0.01032 0.01031 5.06024 R14 5.23132 0.00028 0.00000 0.01745 0.01747 5.24879 R15 5.04958 -0.00045 0.00000 0.01043 0.01042 5.06001 R16 5.23064 0.00029 0.00000 0.01768 0.01770 5.24834 R17 2.03292 0.00027 0.00000 0.00033 0.00033 2.03324 R18 2.03113 -0.00092 0.00000 -0.00148 -0.00148 2.02965 R19 5.04961 -0.00045 0.00000 0.01040 0.01039 5.06000 R20 3.79082 0.00021 0.00000 0.03056 0.03057 3.82139 R21 4.62452 -0.00008 0.00000 0.02326 0.02326 4.64778 R22 4.48658 0.00086 0.00000 0.03602 0.03601 4.52259 R23 4.62450 -0.00008 0.00000 0.02327 0.02327 4.64777 R24 5.23075 0.00029 0.00000 0.01753 0.01755 5.24830 R25 4.48666 0.00086 0.00000 0.03592 0.03591 4.52256 R26 2.03291 0.00028 0.00000 0.00033 0.00033 2.03325 R27 2.62630 0.00042 0.00000 -0.00079 -0.00079 2.62551 R28 2.03115 -0.00093 0.00000 -0.00149 -0.00149 2.02966 R29 2.62620 0.00045 0.00000 -0.00079 -0.00079 2.62541 R30 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R31 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R32 2.03113 -0.00092 0.00000 -0.00148 -0.00148 2.02965 A1 1.98518 0.00005 0.00000 0.00151 0.00151 1.98668 A2 2.07661 -0.00006 0.00000 0.00030 0.00030 2.07691 A3 2.07342 0.00007 0.00000 0.00144 0.00143 2.07485 A4 2.10072 0.00017 0.00000 0.00343 0.00340 2.10412 A5 2.06295 -0.00004 0.00000 -0.00027 -0.00027 2.06268 A6 2.06303 -0.00005 0.00000 -0.00028 -0.00028 2.06275 A7 2.07666 -0.00006 0.00000 0.00030 0.00030 2.07696 A8 2.07345 0.00006 0.00000 0.00141 0.00140 2.07485 A9 1.98516 0.00005 0.00000 0.00152 0.00152 1.98668 A10 2.07662 -0.00006 0.00000 0.00031 0.00031 2.07693 A11 1.98518 0.00005 0.00000 0.00151 0.00151 1.98669 A12 2.07342 0.00007 0.00000 0.00143 0.00141 2.07483 A13 2.10071 0.00017 0.00000 0.00343 0.00340 2.10411 A14 2.06296 -0.00004 0.00000 -0.00026 -0.00027 2.06270 A15 2.06303 -0.00005 0.00000 -0.00028 -0.00029 2.06274 A16 2.07666 -0.00006 0.00000 0.00029 0.00029 2.07695 A17 2.07346 0.00006 0.00000 0.00141 0.00140 2.07486 A18 1.98517 0.00005 0.00000 0.00151 0.00151 1.98668 D1 3.09863 0.00020 0.00000 0.00551 0.00552 3.10414 D2 0.31798 -0.00004 0.00000 -0.00329 -0.00329 0.31469 D3 -0.63522 0.00033 0.00000 0.01190 0.01191 -0.62332 D4 2.86732 0.00008 0.00000 0.00310 0.00310 2.87042 D5 -3.09861 -0.00021 0.00000 -0.00561 -0.00561 -3.10422 D6 0.63512 -0.00033 0.00000 -0.01196 -0.01197 0.62314 D7 -0.31797 0.00004 0.00000 0.00319 0.00320 -0.31478 D8 -2.86744 -0.00009 0.00000 -0.00316 -0.00316 -2.87060 D9 3.09859 0.00020 0.00000 0.00557 0.00557 3.10416 D10 0.31793 -0.00004 0.00000 -0.00321 -0.00321 0.31472 D11 -0.63525 0.00033 0.00000 0.01195 0.01196 -0.62329 D12 2.86728 0.00008 0.00000 0.00317 0.00317 2.87045 D13 -3.09864 -0.00021 0.00000 -0.00557 -0.00557 -3.10421 D14 0.63506 -0.00033 0.00000 -0.01188 -0.01189 0.62317 D15 -0.31799 0.00004 0.00000 0.00322 0.00322 -0.31477 D16 -2.86748 -0.00009 0.00000 -0.00310 -0.00310 -2.87058 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.018374 0.001800 NO RMS Displacement 0.007539 0.001200 NO Predicted change in Energy=-8.074828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011991 0.086693 -0.016617 2 1 0 -0.005230 0.058460 1.058939 3 1 0 0.966291 0.044574 -0.457949 4 6 0 -1.080834 -0.481473 -0.698588 5 6 0 -1.144633 -0.424249 -2.085244 6 1 0 -1.991269 -0.663659 -0.155067 7 1 0 -2.000695 -0.841778 -2.585731 8 1 0 -0.233851 -0.496662 -2.649867 9 1 0 0.537139 2.477433 0.164377 10 6 0 -0.319003 2.059896 -0.335971 11 6 0 -0.382928 2.117032 -1.722683 12 1 0 -1.229740 2.132464 0.228719 13 6 0 -1.451787 1.548820 -2.404479 14 1 0 0.527480 2.299206 -2.266252 15 1 0 -1.458726 1.577009 -3.480035 16 1 0 -2.429999 1.590829 -1.962996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075948 0.000000 3 H 1.074050 1.801387 0.000000 4 C 1.389360 2.130107 2.127288 0.000000 5 C 2.413122 3.378925 2.706267 1.389302 0.000000 6 H 2.121258 2.437133 3.056222 1.075871 2.121248 7 H 3.378957 4.251580 3.757138 2.130088 1.075947 8 H 2.706203 3.757083 2.556909 2.127229 1.074042 9 H 2.459663 2.635495 2.547600 3.481044 4.038429 10 C 2.022318 2.459669 2.393403 2.677766 3.148428 11 C 2.677785 3.481062 2.777593 2.878901 2.677639 12 H 2.393382 2.547583 3.106984 2.777541 3.449413 13 C 3.148446 4.038436 3.449469 2.677641 2.022191 14 H 3.201109 4.044949 2.923334 3.574412 3.200927 15 H 4.038483 5.002092 4.166781 3.480890 2.459497 16 H 3.449287 4.166503 4.023786 2.777302 2.393251 6 7 8 9 10 6 H 0.000000 7 H 2.437200 0.000000 8 H 3.056213 1.801377 0.000000 9 H 4.044917 5.002086 4.166490 0.000000 10 C 3.201086 4.038468 3.449254 1.075948 0.000000 11 C 3.574412 3.480887 2.777281 2.130119 1.389360 12 H 2.923272 4.166727 4.023724 1.801390 1.074050 13 C 3.200931 2.459494 2.393236 3.378931 2.413115 14 H 4.424903 4.044690 2.922954 2.437174 2.121270 15 H 4.044701 2.635154 2.547470 4.251585 3.378948 16 H 2.922979 2.547484 3.106843 3.757085 2.706204 11 12 13 14 15 11 C 0.000000 12 H 2.127275 0.000000 13 C 1.389306 2.706229 0.000000 14 H 1.075871 3.056224 2.121246 0.000000 15 H 2.130082 3.757102 1.075947 2.437181 0.000000 16 H 2.127237 2.556874 1.074044 3.056214 1.801379 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 -0.978186 1.206475 0.256642 2 1 0 -1.302918 2.125619 -0.198755 3 1 0 -0.823901 1.278459 1.317113 4 6 0 -1.412365 -0.000201 -0.277907 5 6 0 -0.977826 -1.206647 0.256718 6 1 0 -1.804843 -0.000266 -1.279636 7 1 0 -1.302295 -2.125962 -0.198521 8 1 0 -0.823366 -1.278450 1.317168 9 1 0 1.302431 2.125916 0.198724 10 6 0 0.977910 1.206682 -0.256643 11 6 0 1.412371 0.000110 0.277912 12 1 0 0.823584 1.278596 -1.317112 13 6 0 0.978098 -1.206433 -0.256719 14 1 0 1.804849 0.000119 1.279640 15 1 0 1.302775 -2.125669 0.198531 16 1 0 0.823671 -1.278278 -1.317172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887060 4.0302385 2.4697294 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7031990549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619321051 A.U. after 13 cycles Convg = 0.1820D-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 -0.000258797 0.000047635 -0.000186054 2 1 -0.000016276 0.000083632 0.000022346 3 1 0.000117108 0.000015030 -0.000058177 4 6 0.000074650 -0.000121990 0.000044266 5 6 -0.000008937 0.000154994 0.000230821 6 1 -0.000000491 0.000039628 -0.000013532 7 1 -0.000044275 0.000067386 -0.000024887 8 1 0.000114078 0.000001585 -0.000075159 9 1 0.000043509 -0.000070858 0.000026489 10 6 0.000004617 -0.000162332 -0.000276993 11 6 -0.000032880 0.000139004 0.000036381 12 1 -0.000108690 -0.000009615 0.000073609 13 6 0.000223951 -0.000056696 0.000157316 14 1 -0.000002000 -0.000040532 0.000009176 15 1 0.000017050 -0.000079875 -0.000022838 16 1 -0.000122618 -0.000006995 0.000057236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276993 RMS 0.000103223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000188757 RMS 0.000073270 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04102 0.00902 0.01611 0.01726 0.01743 Eigenvalues --- 0.02042 0.02068 0.02112 0.02206 0.02462 Eigenvalues --- 0.02548 0.02561 0.02772 0.02839 0.03169 Eigenvalues --- 0.05367 0.09750 0.13067 0.13500 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15320 0.15479 Eigenvalues --- 0.15622 0.15875 0.19018 0.32293 0.32499 Eigenvalues --- 0.32922 0.33142 0.33627 0.34669 0.35682 Eigenvalues --- 0.36480 0.36482 0.37596 0.43866 0.45357 Eigenvalues --- 0.45427 0.459011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00650 -0.00133 -0.10990 0.21980 0.37783 R6 R7 R8 R9 R10 1 0.15533 0.10163 0.21978 0.10167 -0.02852 R11 R12 R13 R14 R15 1 0.10970 -0.00003 0.15526 -0.02866 -0.15444 R16 R17 R18 R19 R20 1 0.02853 0.00640 0.00119 -0.15424 -0.37710 R21 R22 R23 R24 R25 1 -0.21988 -0.10161 -0.21991 0.02876 -0.10157 R26 R27 R28 R29 R30 1 -0.00652 -0.10993 -0.00134 0.10979 -0.00003 R31 R32 A1 A2 A3 1 0.00643 0.00121 0.02794 0.05756 0.05769 A4 A5 A6 A7 A8 1 -0.00032 0.01021 -0.00998 -0.05765 -0.05757 A9 A10 A11 A12 A13 1 -0.02763 0.05764 0.02786 0.05766 -0.00032 A14 A15 A16 A17 A18 1 0.01022 -0.00998 -0.05762 -0.05756 -0.02770 D1 D2 D3 D4 D5 1 -0.15974 -0.15748 0.11188 0.11414 -0.15925 D6 D7 D8 D9 D10 1 0.11173 -0.15753 0.11345 -0.15980 -0.15759 D11 D12 D13 D14 D15 1 0.11174 0.11395 -0.15917 0.11188 -0.15741 D16 1 0.11364 RFO step: Lambda0=1.348603559D-09 Lambda=-3.15023158D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114708 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R2 2.02966 0.00014 0.00000 0.00039 0.00039 2.03005 R3 2.62551 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R4 4.64809 -0.00006 0.00000 -0.00477 -0.00477 4.64332 R5 3.82163 0.00000 0.00000 -0.00299 -0.00299 3.81864 R6 5.06028 0.00001 0.00000 -0.00143 -0.00143 5.05885 R7 4.52284 0.00001 0.00000 -0.00167 -0.00167 4.52117 R8 4.64810 -0.00006 0.00000 -0.00480 -0.00480 4.64330 R9 4.52288 0.00001 0.00000 -0.00169 -0.00169 4.52119 R10 5.24889 -0.00006 0.00000 -0.00087 -0.00087 5.24802 R11 2.62540 -0.00015 0.00000 -0.00019 -0.00019 2.62521 R12 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R13 5.06024 0.00001 0.00000 -0.00140 -0.00140 5.05885 R14 5.24879 -0.00006 0.00000 -0.00080 -0.00080 5.24799 R15 5.06001 0.00002 0.00000 -0.00126 -0.00126 5.05874 R16 5.24834 -0.00005 0.00000 -0.00062 -0.00062 5.24772 R17 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R18 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R19 5.06000 0.00002 0.00000 -0.00125 -0.00125 5.05875 R20 3.82139 0.00000 0.00000 -0.00285 -0.00285 3.81854 R21 4.64778 -0.00006 0.00000 -0.00459 -0.00459 4.64319 R22 4.52259 0.00002 0.00000 -0.00161 -0.00161 4.52098 R23 4.64777 -0.00006 0.00000 -0.00458 -0.00458 4.64319 R24 5.24830 -0.00005 0.00000 -0.00059 -0.00059 5.24771 R25 4.52256 0.00002 0.00000 -0.00159 -0.00159 4.52097 R26 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R27 2.62551 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R28 2.02966 0.00014 0.00000 0.00039 0.00039 2.03005 R29 2.62541 -0.00015 0.00000 -0.00019 -0.00019 2.62521 R30 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R31 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R32 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 A1 1.98668 -0.00002 0.00000 -0.00003 -0.00003 1.98665 A2 2.07691 0.00001 0.00000 0.00012 0.00012 2.07703 A3 2.07485 0.00002 0.00000 -0.00001 -0.00001 2.07484 A4 2.10412 -0.00016 0.00000 -0.00114 -0.00114 2.10298 A5 2.06268 0.00007 0.00000 0.00018 0.00017 2.06285 A6 2.06275 0.00006 0.00000 0.00014 0.00014 2.06289 A7 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A8 2.07485 0.00002 0.00000 0.00000 0.00000 2.07485 A9 1.98668 -0.00001 0.00000 -0.00003 -0.00003 1.98665 A10 2.07693 0.00000 0.00000 0.00011 0.00011 2.07703 A11 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98665 A12 2.07483 0.00002 0.00000 0.00001 0.00000 2.07484 A13 2.10411 -0.00016 0.00000 -0.00113 -0.00113 2.10298 A14 2.06270 0.00006 0.00000 0.00016 0.00016 2.06286 A15 2.06274 0.00006 0.00000 0.00015 0.00015 2.06288 A16 2.07695 0.00000 0.00000 0.00011 0.00011 2.07706 A17 2.07486 0.00002 0.00000 -0.00001 -0.00001 2.07485 A18 1.98668 -0.00001 0.00000 -0.00003 -0.00003 1.98665 D1 3.10414 -0.00008 0.00000 -0.00189 -0.00189 3.10226 D2 0.31469 0.00001 0.00000 0.00068 0.00068 0.31537 D3 -0.62332 -0.00007 0.00000 -0.00175 -0.00175 -0.62507 D4 2.87042 0.00003 0.00000 0.00082 0.00082 2.87124 D5 -3.10422 0.00008 0.00000 0.00192 0.00192 -3.10230 D6 0.62314 0.00006 0.00000 0.00181 0.00181 0.62495 D7 -0.31478 -0.00002 0.00000 -0.00065 -0.00065 -0.31542 D8 -2.87060 -0.00003 0.00000 -0.00076 -0.00076 -2.87136 D9 3.10416 -0.00008 0.00000 -0.00189 -0.00189 3.10227 D10 0.31472 0.00001 0.00000 0.00067 0.00067 0.31539 D11 -0.62329 -0.00007 0.00000 -0.00177 -0.00177 -0.62505 D12 2.87045 0.00003 0.00000 0.00080 0.00080 2.87125 D13 -3.10421 0.00008 0.00000 0.00191 0.00191 -3.10230 D14 0.62317 0.00006 0.00000 0.00179 0.00179 0.62496 D15 -0.31477 -0.00002 0.00000 -0.00065 -0.00065 -0.31542 D16 -2.87058 -0.00003 0.00000 -0.00077 -0.00077 -2.87135 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003814 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-1.574072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012123 0.087375 -0.017304 2 1 0 -0.005224 0.060461 1.058357 3 1 0 0.966324 0.045027 -0.458754 4 6 0 -1.080771 -0.481738 -0.698530 5 6 0 -1.144350 -0.423404 -2.085049 6 1 0 -1.991440 -0.662939 -0.155104 7 1 0 -2.000732 -0.839809 -2.586081 8 1 0 -0.233370 -0.496084 -2.649725 9 1 0 0.537072 2.475415 0.164828 10 6 0 -0.319346 2.059006 -0.336140 11 6 0 -0.382970 2.117304 -1.722690 12 1 0 -1.230308 2.131791 0.228555 13 6 0 -1.451613 1.548174 -2.403849 14 1 0 0.527695 2.298505 -2.266123 15 1 0 -1.458594 1.575074 -3.479509 16 1 0 -2.430029 1.590436 -1.962326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076020 0.000000 3 H 1.074258 1.801602 0.000000 4 C 1.389232 2.130125 2.127339 0.000000 5 C 2.412136 3.378274 2.705403 1.389201 0.000000 6 H 2.121239 2.437386 3.056434 1.075855 2.121232 7 H 3.378291 4.251408 3.756577 2.130116 1.076019 8 H 2.705367 3.756549 2.555859 2.127312 1.074256 9 H 2.457137 2.631441 2.545565 3.479591 4.036369 10 C 2.020736 2.457129 2.392509 2.677027 3.146692 11 C 2.677028 3.479586 2.777132 2.879383 2.676975 12 H 2.392500 2.545547 3.106794 2.777117 3.448068 13 C 3.146691 4.036360 3.448081 2.676972 2.020684 14 H 3.199638 4.042896 2.921839 3.574110 3.199580 15 H 4.036384 4.999858 4.164881 3.479522 2.457068 16 H 3.447981 4.164737 4.022963 2.776974 2.392401 6 7 8 9 10 6 H 0.000000 7 H 2.437421 0.000000 8 H 3.056433 1.801601 0.000000 9 H 4.042894 4.999866 4.164744 0.000000 10 C 3.199634 4.036388 3.447978 1.076019 0.000000 11 C 3.574109 3.479528 2.776971 2.130128 1.389233 12 H 2.921820 4.164870 4.022947 1.801602 1.074257 13 C 3.199577 2.457072 2.392396 3.378275 2.412135 14 H 4.424092 4.042812 2.921660 2.437397 2.121243 15 H 4.042809 2.631310 2.545469 4.251411 3.378291 16 H 2.921662 2.545478 3.106669 3.756549 2.705369 11 12 13 14 15 11 C 0.000000 12 H 2.127334 0.000000 13 C 1.389202 2.705390 0.000000 14 H 1.075855 3.056433 2.121232 0.000000 15 H 2.130116 3.756566 1.076019 2.437418 0.000000 16 H 2.127314 2.555847 1.074256 3.056433 1.801601 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 -0.977185 1.206081 0.256789 2 1 0 -1.300607 2.125699 -0.198755 3 1 0 -0.822965 1.277972 1.317486 4 6 0 -1.412656 -0.000012 -0.277691 5 6 0 -0.977166 -1.206055 0.256808 6 1 0 -1.804276 -0.000012 -1.279738 7 1 0 -1.300583 -2.125709 -0.198663 8 1 0 -0.822842 -1.277887 1.317492 9 1 0 1.300638 2.125688 0.198743 10 6 0 0.977198 1.206071 -0.256788 11 6 0 1.412657 -0.000027 0.277693 12 1 0 0.822969 1.277951 -1.317484 13 6 0 0.977152 -1.206065 -0.256809 14 1 0 1.804279 -0.000036 1.279739 15 1 0 1.300555 -2.125723 0.198665 16 1 0 0.822832 -1.277897 -1.317494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911837 4.0329402 2.4715660 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7571061822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322392 A.U. after 8 cycles Convg = 0.4056D-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 0.000006032 0.000036929 0.000067813 2 1 0.000021860 -0.000014893 -0.000021631 3 1 -0.000016428 0.000000947 0.000008181 4 6 0.000010587 0.000056091 0.000004680 5 6 -0.000053507 0.000000308 -0.000071720 6 1 0.000005733 -0.000005510 -0.000003735 7 1 0.000031455 -0.000010337 -0.000001147 8 1 -0.000014981 -0.000006247 0.000009043 9 1 -0.000031756 0.000009691 0.000002167 10 6 0.000057243 -0.000008106 0.000048834 11 6 0.000007901 -0.000048107 0.000030540 12 1 0.000015889 -0.000000502 -0.000008389 13 6 -0.000026971 -0.000036461 -0.000077265 14 1 -0.000006904 0.000004984 0.000001189 15 1 -0.000020739 0.000015530 0.000021356 16 1 0.000014588 0.000005685 -0.000009916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077265 RMS 0.000028993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061440 RMS 0.000022624 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04100 0.00524 0.01611 0.01725 0.01743 Eigenvalues --- 0.02068 0.02094 0.02117 0.02206 0.02464 Eigenvalues --- 0.02557 0.02584 0.02773 0.02839 0.03430 Eigenvalues --- 0.05365 0.09743 0.13088 0.13496 0.14137 Eigenvalues --- 0.14685 0.14836 0.15267 0.15320 0.15474 Eigenvalues --- 0.15619 0.15874 0.19257 0.32301 0.32502 Eigenvalues --- 0.32926 0.33138 0.33773 0.34670 0.35682 Eigenvalues --- 0.36480 0.36482 0.37594 0.43874 0.45353 Eigenvalues --- 0.45674 0.458901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00643 -0.00126 -0.10995 0.21900 0.37758 R6 R7 R8 R9 R10 1 0.15543 0.10142 0.21896 0.10147 -0.02862 R11 R12 R13 R14 R15 1 0.10958 -0.00001 0.15537 -0.02876 -0.15455 R16 R17 R18 R19 R20 1 0.02855 0.00647 0.00126 -0.15433 -0.37743 R21 R22 R23 R24 R25 1 -0.22062 -0.10189 -0.22063 0.02880 -0.10184 R26 R27 R28 R29 R30 1 -0.00646 -0.10998 -0.00127 0.10967 -0.00001 R31 R32 A1 A2 A3 1 0.00650 0.00128 0.02800 0.05744 0.05778 A4 A5 A6 A7 A8 1 -0.00061 0.01022 -0.00987 -0.05768 -0.05748 A9 A10 A11 A12 A13 1 -0.02752 0.05752 0.02792 0.05774 -0.00061 A14 A15 A16 A17 A18 1 0.01023 -0.00987 -0.05765 -0.05747 -0.02759 D1 D2 D3 D4 D5 1 -0.16023 -0.15744 0.11158 0.11437 -0.15872 D6 D7 D8 D9 D10 1 0.11198 -0.15752 0.11318 -0.16028 -0.15754 D11 D12 D13 D14 D15 1 0.11143 0.11417 -0.15865 0.11213 -0.15740 D16 1 0.11338 RFO step: Lambda0=7.045063838D-11 Lambda=-2.66541552D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026100 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R2 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R3 2.62527 0.00004 0.00000 0.00015 0.00015 2.62542 R4 4.64332 0.00000 0.00000 -0.00059 -0.00059 4.64273 R5 3.81864 -0.00002 0.00000 -0.00148 -0.00148 3.81716 R6 5.05885 -0.00002 0.00000 -0.00107 -0.00107 5.05778 R7 4.52117 -0.00001 0.00000 -0.00112 -0.00112 4.52005 R8 4.64330 0.00001 0.00000 -0.00056 -0.00056 4.64274 R9 4.52119 -0.00001 0.00000 -0.00114 -0.00114 4.52004 R10 5.24802 0.00001 0.00000 -0.00080 -0.00080 5.24722 R11 2.62521 0.00006 0.00000 0.00018 0.00018 2.62539 R12 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R13 5.05885 -0.00002 0.00000 -0.00108 -0.00108 5.05777 R14 5.24799 0.00001 0.00000 -0.00078 -0.00078 5.24721 R15 5.05874 -0.00001 0.00000 -0.00104 -0.00104 5.05770 R16 5.24772 0.00001 0.00000 -0.00064 -0.00064 5.24708 R17 2.03338 -0.00002 0.00000 -0.00009 -0.00009 2.03329 R18 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02998 R19 5.05875 -0.00001 0.00000 -0.00106 -0.00106 5.05769 R20 3.81854 -0.00002 0.00000 -0.00143 -0.00143 3.81711 R21 4.64319 0.00000 0.00000 -0.00053 -0.00053 4.64266 R22 4.52098 -0.00001 0.00000 -0.00094 -0.00094 4.52004 R23 4.64319 0.00000 0.00000 -0.00055 -0.00055 4.64265 R24 5.24771 0.00001 0.00000 -0.00063 -0.00063 5.24708 R25 4.52097 -0.00001 0.00000 -0.00093 -0.00093 4.52005 R26 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R27 2.62527 0.00004 0.00000 0.00015 0.00015 2.62542 R28 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R29 2.62521 0.00006 0.00000 0.00018 0.00018 2.62539 R30 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R31 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R32 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02998 A1 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A2 2.07703 0.00002 0.00000 0.00002 0.00002 2.07705 A3 2.07484 -0.00002 0.00000 -0.00019 -0.00019 2.07465 A4 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A5 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A6 2.06289 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A7 2.07706 0.00002 0.00000 0.00000 0.00000 2.07705 A8 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A9 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A10 2.07703 0.00002 0.00000 0.00001 0.00001 2.07705 A11 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A12 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A13 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A14 2.06286 -0.00002 0.00000 -0.00007 -0.00007 2.06279 A15 2.06288 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A16 2.07706 0.00002 0.00000 0.00000 0.00000 2.07705 A17 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A18 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 D1 3.10226 0.00003 0.00000 0.00048 0.00048 3.10274 D2 0.31537 0.00000 0.00000 0.00033 0.00033 0.31571 D3 -0.62507 0.00001 0.00000 -0.00029 -0.00029 -0.62536 D4 2.87124 -0.00001 0.00000 -0.00044 -0.00044 2.87080 D5 -3.10230 -0.00003 0.00000 -0.00045 -0.00045 -3.10275 D6 0.62495 -0.00002 0.00000 0.00038 0.00038 0.62533 D7 -0.31542 0.00000 0.00000 -0.00030 -0.00030 -0.31573 D8 -2.87136 0.00001 0.00000 0.00053 0.00053 -2.87083 D9 3.10227 0.00003 0.00000 0.00046 0.00046 3.10273 D10 0.31539 0.00000 0.00000 0.00032 0.00032 0.31571 D11 -0.62505 0.00001 0.00000 -0.00031 -0.00031 -0.62536 D12 2.87125 -0.00001 0.00000 -0.00045 -0.00045 2.87080 D13 -3.10230 -0.00003 0.00000 -0.00046 -0.00046 -3.10275 D14 0.62496 -0.00002 0.00000 0.00037 0.00037 0.62533 D15 -0.31542 0.00000 0.00000 -0.00031 -0.00031 -0.31573 D16 -2.87135 0.00001 0.00000 0.00052 0.00052 -2.87083 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000773 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.332213D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4571 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,11) 2.677 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3925 -DE/DX = 0.0 ! ! R8 R(2,10) 2.4571 -DE/DX = 0.0 ! ! R9 R(3,10) 2.3925 -DE/DX = 0.0 ! ! R10 R(3,11) 2.7771 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3892 -DE/DX = 0.0001 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,10) 2.677 -DE/DX = 0.0 ! ! R14 R(4,12) 2.7771 -DE/DX = 0.0 ! ! R15 R(4,13) 2.677 -DE/DX = 0.0 ! ! R16 R(4,16) 2.777 -DE/DX = 0.0 ! ! R17 R(5,7) 1.076 -DE/DX = 0.0 ! ! R18 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(5,11) 2.677 -DE/DX = 0.0 ! ! R20 R(5,13) 2.0207 -DE/DX = 0.0 ! ! R21 R(5,15) 2.4571 -DE/DX = 0.0 ! ! R22 R(5,16) 2.3924 -DE/DX = 0.0 ! ! R23 R(7,13) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,11) 2.777 -DE/DX = 0.0 ! ! R25 R(8,13) 2.3924 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R29 R(11,13) 1.3892 -DE/DX = 0.0001 ! ! R30 R(11,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.076 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8267 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0048 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8798 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.492 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 118.1927 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1946 -DE/DX = 0.0 ! ! A7 A(4,5,7) 119.0067 -DE/DX = 0.0 ! ! A8 A(4,5,8) 118.88 -DE/DX = 0.0 ! ! A9 A(7,5,8) 113.8268 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0051 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8268 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8793 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.4918 -DE/DX = 0.0001 ! ! A14 A(10,11,14) 118.193 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1945 -DE/DX = 0.0 ! ! A16 A(11,13,15) 119.0065 -DE/DX = 0.0 ! ! A17 A(11,13,16) 118.8801 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8268 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7462 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.0696 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8136 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.5098 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) -177.7488 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 35.807 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) -18.0725 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) -164.5167 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 177.747 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 18.0704 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) -35.8129 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) 164.5105 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) -177.7485 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) 35.8075 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) -18.0721 -DE/DX = 0.0 ! ! D16 D(14,11,13,16) -164.5162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012123 0.087375 -0.017304 2 1 0 -0.005224 0.060461 1.058357 3 1 0 0.966324 0.045027 -0.458754 4 6 0 -1.080771 -0.481738 -0.698530 5 6 0 -1.144350 -0.423404 -2.085049 6 1 0 -1.991440 -0.662939 -0.155104 7 1 0 -2.000732 -0.839809 -2.586081 8 1 0 -0.233370 -0.496084 -2.649725 9 1 0 0.537072 2.475415 0.164828 10 6 0 -0.319346 2.059006 -0.336140 11 6 0 -0.382970 2.117304 -1.722690 12 1 0 -1.230308 2.131791 0.228555 13 6 0 -1.451613 1.548174 -2.403849 14 1 0 0.527695 2.298505 -2.266123 15 1 0 -1.458594 1.575074 -3.479509 16 1 0 -2.430029 1.590436 -1.962326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076020 0.000000 3 H 1.074258 1.801602 0.000000 4 C 1.389232 2.130125 2.127339 0.000000 5 C 2.412136 3.378274 2.705403 1.389201 0.000000 6 H 2.121239 2.437386 3.056434 1.075855 2.121232 7 H 3.378291 4.251408 3.756577 2.130116 1.076019 8 H 2.705367 3.756549 2.555859 2.127312 1.074256 9 H 2.457137 2.631441 2.545565 3.479591 4.036369 10 C 2.020736 2.457129 2.392509 2.677027 3.146692 11 C 2.677028 3.479586 2.777132 2.879383 2.676975 12 H 2.392500 2.545547 3.106794 2.777117 3.448068 13 C 3.146691 4.036360 3.448081 2.676972 2.020684 14 H 3.199638 4.042896 2.921839 3.574110 3.199580 15 H 4.036384 4.999858 4.164881 3.479522 2.457068 16 H 3.447981 4.164737 4.022963 2.776974 2.392401 6 7 8 9 10 6 H 0.000000 7 H 2.437421 0.000000 8 H 3.056433 1.801601 0.000000 9 H 4.042894 4.999866 4.164744 0.000000 10 C 3.199634 4.036388 3.447978 1.076019 0.000000 11 C 3.574109 3.479528 2.776971 2.130128 1.389233 12 H 2.921820 4.164870 4.022947 1.801602 1.074257 13 C 3.199577 2.457072 2.392396 3.378275 2.412135 14 H 4.424092 4.042812 2.921660 2.437397 2.121243 15 H 4.042809 2.631310 2.545469 4.251411 3.378291 16 H 2.921662 2.545478 3.106669 3.756549 2.705369 11 12 13 14 15 11 C 0.000000 12 H 2.127334 0.000000 13 C 1.389202 2.705390 0.000000 14 H 1.075855 3.056433 2.121232 0.000000 15 H 2.130116 3.756566 1.076019 2.437418 0.000000 16 H 2.127314 2.555847 1.074256 3.056433 1.801601 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 -0.977185 1.206081 0.256789 2 1 0 -1.300607 2.125699 -0.198755 3 1 0 -0.822965 1.277972 1.317486 4 6 0 -1.412656 -0.000012 -0.277691 5 6 0 -0.977166 -1.206055 0.256808 6 1 0 -1.804276 -0.000012 -1.279738 7 1 0 -1.300583 -2.125709 -0.198663 8 1 0 -0.822842 -1.277887 1.317492 9 1 0 1.300638 2.125688 0.198743 10 6 0 0.977198 1.206071 -0.256788 11 6 0 1.412657 -0.000027 0.277693 12 1 0 0.822969 1.277951 -1.317484 13 6 0 0.977152 -1.206065 -0.256809 14 1 0 1.804279 -0.000036 1.279739 15 1 0 1.300555 -2.125723 0.198665 16 1 0 0.822832 -1.277897 -1.317494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911837 4.0329402 2.4715660 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62747 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373067 0.387642 0.397084 0.438441 -0.112911 -0.042371 2 H 0.387642 0.471786 -0.024066 -0.044495 0.003388 -0.002378 3 H 0.397084 -0.024066 0.474366 -0.049728 0.000555 0.002274 4 C 0.438441 -0.044495 -0.049728 5.303676 0.438440 0.407697 5 C -0.112911 0.003388 0.000555 0.438440 5.373124 -0.042372 6 H -0.042371 -0.002378 0.002274 0.407697 -0.042372 0.468710 7 H 0.003388 -0.000062 -0.000042 -0.044493 0.387645 -0.002378 8 H 0.000555 -0.000042 0.001855 -0.049729 0.397088 0.002274 9 H -0.010559 -0.000292 -0.000562 0.001082 0.000187 -0.000016 10 C 0.093353 -0.010559 -0.020982 -0.055759 -0.018473 0.000217 11 C -0.055759 0.001082 -0.006379 -0.052595 -0.055769 0.000010 12 H -0.020982 -0.000562 0.000958 -0.006379 0.000461 0.000397 13 C -0.018473 0.000187 0.000460 -0.055770 0.093325 0.000216 14 H 0.000217 -0.000016 0.000397 0.000010 0.000216 0.000004 15 H 0.000187 0.000000 -0.000011 0.001082 -0.010561 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006382 -0.020989 0.000398 7 8 9 10 11 12 1 C 0.003388 0.000555 -0.010559 0.093353 -0.055759 -0.020982 2 H -0.000062 -0.000042 -0.000292 -0.010559 0.001082 -0.000562 3 H -0.000042 0.001855 -0.000562 -0.020982 -0.006379 0.000958 4 C -0.044493 -0.049729 0.001082 -0.055759 -0.052595 -0.006379 5 C 0.387645 0.397088 0.000187 -0.018473 -0.055769 0.000461 6 H -0.002378 0.002274 -0.000016 0.000217 0.000010 0.000397 7 H 0.471777 -0.024064 0.000000 0.000187 0.001082 -0.000011 8 H -0.024064 0.474364 -0.000011 0.000461 -0.006382 -0.000005 9 H 0.000000 -0.000011 0.471784 0.387643 -0.044494 -0.024066 10 C 0.000187 0.000461 0.387643 5.373067 0.438440 0.397084 11 C 0.001082 -0.006382 -0.044494 0.438440 5.303676 -0.049728 12 H -0.000011 -0.000005 -0.024066 0.397084 -0.049728 0.474367 13 C -0.010561 -0.020989 0.003388 -0.112912 0.438441 0.000555 14 H -0.000016 0.000398 -0.002378 -0.042371 0.407697 0.002274 15 H -0.000292 -0.000563 -0.000062 0.003388 -0.044493 -0.000042 16 H -0.000563 0.000958 -0.000042 0.000555 -0.049729 0.001855 13 14 15 16 1 C -0.018473 0.000217 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000460 0.000397 -0.000011 -0.000005 4 C -0.055770 0.000010 0.001082 -0.006382 5 C 0.093325 0.000216 -0.010561 -0.020989 6 H 0.000216 0.000004 -0.000016 0.000398 7 H -0.010561 -0.000016 -0.000292 -0.000563 8 H -0.020989 0.000398 -0.000563 0.000958 9 H 0.003388 -0.002378 -0.000062 -0.000042 10 C -0.112912 -0.042371 0.003388 0.000555 11 C 0.438441 0.407697 -0.044493 -0.049729 12 H 0.000555 0.002274 -0.000042 0.001855 13 C 5.373124 -0.042372 0.387645 0.397088 14 H -0.042372 0.468710 -0.002378 0.002274 15 H 0.387645 -0.002378 0.471778 -0.024064 16 H 0.397088 0.002274 -0.024064 0.474364 Mulliken atomic charges: 1 1 C -0.433339 2 H 0.218397 3 H 0.223824 4 C -0.225099 5 C -0.433353 6 H 0.207336 7 H 0.218402 8 H 0.223832 9 H 0.218397 10 C -0.433339 11 C -0.225100 12 H 0.223825 13 C -0.433353 14 H 0.207336 15 H 0.218402 16 H 0.223832 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 H 0.000000 3 H 0.000000 4 C -0.017763 5 C 0.008881 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008883 11 C -0.017763 12 H 0.000000 13 C 0.008880 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0001 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4123 YY= 3.3216 ZZ= 2.0907 XY= 0.0001 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0008 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7207 YYYY= -308.1917 ZZZZ= -86.4994 XXXY= 0.0005 XXXZ= 13.2387 YYYX= 0.0003 YYYZ= -0.0001 ZZZX= 2.6558 ZZZY= 0.0000 XXYY= -111.4996 XXZZ= -73.4720 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= 4.0287 ZZXY= -0.0001 N-N= 2.317571061822D+02 E-N=-1.001855003018D+03 KE= 2.312267146239D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 C,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,5,D3,0 H,5,B6,4,A5,1,D4,0 H,5,B7,4,A6,1,D5,0 H,1,B8,4,A7,5,D6,0 C,1,B9,4,A8,5,D7,0 C,10,B10,1,A9,4,D8,0 H,10,B11,1,A10,4,D9,0 C,11,B12,10,A11,1,D10,0 H,11,B13,10,A12,1,D11,0 H,13,B14,11,A13,10,D12,0 H,13,B15,11,A14,10,D13,0 Variables: B1=1.0760201 B2=1.07425799 B3=1.38923237 B4=1.38920109 B5=1.07585527 B6=1.07601887 B7=1.07425605 B8=2.45713672 B9=2.02073578 B10=1.38923254 B11=1.07425748 B12=1.38920244 B13=1.07585491 B14=1.0760194 B15=1.07425614 A1=113.82673575 A2=118.87978876 A3=120.49199717 A4=118.19271033 A5=119.00665562 A6=118.88001974 A7=127.33104787 A8=101.85195914 A9=101.8520001 A10=96.43590173 A11=120.49181261 A12=118.19302747 A13=119.00653901 A14=118.88009501 D1=-148.0945948 D2=-35.81361122 D3=-159.67663761 D4=-177.74877741 D5=35.80703942 D6=67.30953194 D7=68.46053189 D8=-54.98144101 D9=66.37021901 D10=68.46047793 D11=-91.21613249 D12=-177.74846824 D13=35.80748342 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|11-Dec-2010|0||# opt=(ts,modre dundant,noeigen) freq hf/3-21g geom=connectivity||Title Card Required| |0,1|C,-0.0121227924,0.0873750217,-0.0173038974|H,-0.00522361,0.060460 8133,1.0583574217|H,0.9663241428,0.0450265917,-0.4587542662|C,-1.08077 0687,-0.4817378665,-0.6985298256|C,-1.1443499773,-0.4234037339,-2.0850 486535|H,-1.9914400781,-0.6629390776,-0.1551037043|H,-2.0007315514,-0. 8398093422,-2.5860811585|H,-0.2333698077,-0.4960836324,-2.6497245158|H ,0.5370720411,2.4754147822,0.1648279572|C,-0.3193461796,2.0590064185,- 0.3361401206|C,-0.3829700281,2.117303672,-1.7226899712|H,-1.2303076493 ,2.1317908386,0.2285551677|C,-1.4516127265,1.5481740402,-2.4038490356| H,0.5276950005,2.2985049475,-2.2661226719|H,-1.4585942889,1.5750743677 ,-3.4795094735|H,-2.4300285855,1.5904360346,-1.9623260124||Version=IA3 2W-G03RevE.01|State=1-A|HF=-231.6193224|RMSD=4.056e-009|RMSF=2.899e-00 5|Thermal=0.|Dipole=-0.0000115,-0.0000049,-0.0000198|PG=C01 [X(C6H10)] ||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 11 01:26:34 2010. 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: red_again.chk Charge = 0 Multiplicity = 1 C,0,-0.0121227924,0.0873750217,-0.0173038974 H,0,-0.00522361,0.0604608133,1.0583574217 H,0,0.9663241428,0.0450265917,-0.4587542662 C,0,-1.080770687,-0.4817378665,-0.6985298256 C,0,-1.1443499773,-0.4234037339,-2.0850486535 H,0,-1.9914400781,-0.6629390776,-0.1551037043 H,0,-2.0007315514,-0.8398093422,-2.5860811585 H,0,-0.2333698077,-0.4960836324,-2.6497245158 H,0,0.5370720411,2.4754147822,0.1648279572 C,0,-0.3193461796,2.0590064185,-0.3361401206 C,0,-0.3829700281,2.117303672,-1.7226899712 H,0,-1.2303076493,2.1317908386,0.2285551677 C,0,-1.4516127265,1.5481740402,-2.4038490356 H,0,0.5276950005,2.2985049475,-2.2661226719 H,0,-1.4585942889,1.5750743677,-3.4795094735 H,0,-2.4300285855,1.5904360346,-1.9623260124 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.4571 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.0207 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.677 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.3925 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.4571 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.3925 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.7771 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.677 calculate D2E/DX2 analytically ! ! R14 R(4,12) 2.7771 calculate D2E/DX2 analytically ! ! R15 R(4,13) 2.677 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.777 calculate D2E/DX2 analytically ! ! R17 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(5,11) 2.677 calculate D2E/DX2 analytically ! ! R20 R(5,13) 2.0207 calculate D2E/DX2 analytically ! ! R21 R(5,15) 2.4571 calculate D2E/DX2 analytically ! ! R22 R(5,16) 2.3924 calculate D2E/DX2 analytically ! ! R23 R(7,13) 2.4571 calculate D2E/DX2 analytically ! ! R24 R(8,11) 2.777 calculate D2E/DX2 analytically ! ! R25 R(8,13) 2.3924 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.3892 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.0743 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.3892 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8267 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0048 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8798 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.492 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 118.1927 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1946 calculate D2E/DX2 analytically ! ! A7 A(4,5,7) 119.0067 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 118.88 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 113.8268 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 119.0051 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 113.8268 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8793 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 120.4918 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 118.193 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.1945 calculate D2E/DX2 analytically ! ! A16 A(11,13,15) 119.0065 calculate D2E/DX2 analytically ! ! A17 A(11,13,16) 118.8801 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.8268 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7462 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.0696 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8136 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.5098 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,7) -177.7488 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,8) 35.807 calculate D2E/DX2 analytically ! ! D7 D(6,4,5,7) -18.0725 calculate D2E/DX2 analytically ! ! D8 D(6,4,5,8) -164.5167 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 177.747 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 18.0704 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) -35.8129 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) 164.5105 calculate D2E/DX2 analytically ! ! D13 D(10,11,13,15) -177.7485 calculate D2E/DX2 analytically ! ! D14 D(10,11,13,16) 35.8075 calculate D2E/DX2 analytically ! ! D15 D(14,11,13,15) -18.0721 calculate D2E/DX2 analytically ! ! D16 D(14,11,13,16) -164.5162 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 -0.012123 0.087375 -0.017304 2 1 0 -0.005224 0.060461 1.058357 3 1 0 0.966324 0.045027 -0.458754 4 6 0 -1.080771 -0.481738 -0.698530 5 6 0 -1.144350 -0.423404 -2.085049 6 1 0 -1.991440 -0.662939 -0.155104 7 1 0 -2.000732 -0.839809 -2.586081 8 1 0 -0.233370 -0.496084 -2.649725 9 1 0 0.537072 2.475415 0.164828 10 6 0 -0.319346 2.059006 -0.336140 11 6 0 -0.382970 2.117304 -1.722690 12 1 0 -1.230308 2.131791 0.228555 13 6 0 -1.451613 1.548174 -2.403849 14 1 0 0.527695 2.298505 -2.266123 15 1 0 -1.458594 1.575074 -3.479509 16 1 0 -2.430029 1.590436 -1.962326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076020 0.000000 3 H 1.074258 1.801602 0.000000 4 C 1.389232 2.130125 2.127339 0.000000 5 C 2.412136 3.378274 2.705403 1.389201 0.000000 6 H 2.121239 2.437386 3.056434 1.075855 2.121232 7 H 3.378291 4.251408 3.756577 2.130116 1.076019 8 H 2.705367 3.756549 2.555859 2.127312 1.074256 9 H 2.457137 2.631441 2.545565 3.479591 4.036369 10 C 2.020736 2.457129 2.392509 2.677027 3.146692 11 C 2.677028 3.479586 2.777132 2.879383 2.676975 12 H 2.392500 2.545547 3.106794 2.777117 3.448068 13 C 3.146691 4.036360 3.448081 2.676972 2.020684 14 H 3.199638 4.042896 2.921839 3.574110 3.199580 15 H 4.036384 4.999858 4.164881 3.479522 2.457068 16 H 3.447981 4.164737 4.022963 2.776974 2.392401 6 7 8 9 10 6 H 0.000000 7 H 2.437421 0.000000 8 H 3.056433 1.801601 0.000000 9 H 4.042894 4.999866 4.164744 0.000000 10 C 3.199634 4.036388 3.447978 1.076019 0.000000 11 C 3.574109 3.479528 2.776971 2.130128 1.389233 12 H 2.921820 4.164870 4.022947 1.801602 1.074257 13 C 3.199577 2.457072 2.392396 3.378275 2.412135 14 H 4.424092 4.042812 2.921660 2.437397 2.121243 15 H 4.042809 2.631310 2.545469 4.251411 3.378291 16 H 2.921662 2.545478 3.106669 3.756549 2.705369 11 12 13 14 15 11 C 0.000000 12 H 2.127334 0.000000 13 C 1.389202 2.705390 0.000000 14 H 1.075855 3.056433 2.121232 0.000000 15 H 2.130116 3.756566 1.076019 2.437418 0.000000 16 H 2.127314 2.555847 1.074256 3.056433 1.801601 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 -0.977185 1.206081 0.256789 2 1 0 -1.300607 2.125699 -0.198755 3 1 0 -0.822965 1.277972 1.317486 4 6 0 -1.412656 -0.000012 -0.277691 5 6 0 -0.977166 -1.206055 0.256808 6 1 0 -1.804276 -0.000012 -1.279738 7 1 0 -1.300583 -2.125709 -0.198663 8 1 0 -0.822842 -1.277887 1.317492 9 1 0 1.300638 2.125688 0.198743 10 6 0 0.977198 1.206071 -0.256788 11 6 0 1.412657 -0.000027 0.277693 12 1 0 0.822969 1.277951 -1.317484 13 6 0 0.977152 -1.206065 -0.256809 14 1 0 1.804279 -0.000036 1.279739 15 1 0 1.300555 -2.125723 0.198665 16 1 0 0.822832 -1.277897 -1.317494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911837 4.0329402 2.4715660 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7571061822 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: red_again.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322392 A.U. after 1 cycles Convg = 0.9907D-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= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 7.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.78D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62747 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373067 0.387642 0.397084 0.438441 -0.112911 -0.042371 2 H 0.387642 0.471786 -0.024066 -0.044495 0.003388 -0.002378 3 H 0.397084 -0.024066 0.474366 -0.049728 0.000555 0.002274 4 C 0.438441 -0.044495 -0.049728 5.303676 0.438440 0.407697 5 C -0.112911 0.003388 0.000555 0.438440 5.373124 -0.042372 6 H -0.042371 -0.002378 0.002274 0.407697 -0.042372 0.468710 7 H 0.003388 -0.000062 -0.000042 -0.044493 0.387645 -0.002378 8 H 0.000555 -0.000042 0.001855 -0.049729 0.397088 0.002274 9 H -0.010559 -0.000292 -0.000562 0.001082 0.000187 -0.000016 10 C 0.093353 -0.010559 -0.020982 -0.055759 -0.018473 0.000217 11 C -0.055759 0.001082 -0.006379 -0.052595 -0.055769 0.000010 12 H -0.020982 -0.000562 0.000958 -0.006379 0.000461 0.000397 13 C -0.018473 0.000187 0.000460 -0.055770 0.093325 0.000216 14 H 0.000217 -0.000016 0.000397 0.000010 0.000216 0.000004 15 H 0.000187 0.000000 -0.000011 0.001082 -0.010561 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006382 -0.020989 0.000398 7 8 9 10 11 12 1 C 0.003388 0.000555 -0.010559 0.093353 -0.055759 -0.020982 2 H -0.000062 -0.000042 -0.000292 -0.010559 0.001082 -0.000562 3 H -0.000042 0.001855 -0.000562 -0.020982 -0.006379 0.000958 4 C -0.044493 -0.049729 0.001082 -0.055759 -0.052595 -0.006379 5 C 0.387645 0.397088 0.000187 -0.018473 -0.055769 0.000461 6 H -0.002378 0.002274 -0.000016 0.000217 0.000010 0.000397 7 H 0.471777 -0.024064 0.000000 0.000187 0.001082 -0.000011 8 H -0.024064 0.474364 -0.000011 0.000461 -0.006382 -0.000005 9 H 0.000000 -0.000011 0.471784 0.387643 -0.044494 -0.024066 10 C 0.000187 0.000461 0.387643 5.373067 0.438440 0.397084 11 C 0.001082 -0.006382 -0.044494 0.438440 5.303676 -0.049728 12 H -0.000011 -0.000005 -0.024066 0.397084 -0.049728 0.474367 13 C -0.010561 -0.020989 0.003388 -0.112912 0.438441 0.000555 14 H -0.000016 0.000398 -0.002378 -0.042371 0.407697 0.002274 15 H -0.000292 -0.000563 -0.000062 0.003388 -0.044493 -0.000042 16 H -0.000563 0.000958 -0.000042 0.000555 -0.049729 0.001855 13 14 15 16 1 C -0.018473 0.000217 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000460 0.000397 -0.000011 -0.000005 4 C -0.055770 0.000010 0.001082 -0.006382 5 C 0.093325 0.000216 -0.010561 -0.020989 6 H 0.000216 0.000004 -0.000016 0.000398 7 H -0.010561 -0.000016 -0.000292 -0.000563 8 H -0.020989 0.000398 -0.000563 0.000958 9 H 0.003388 -0.002378 -0.000062 -0.000042 10 C -0.112912 -0.042371 0.003388 0.000555 11 C 0.438441 0.407697 -0.044493 -0.049729 12 H 0.000555 0.002274 -0.000042 0.001855 13 C 5.373124 -0.042372 0.387645 0.397088 14 H -0.042372 0.468710 -0.002378 0.002274 15 H 0.387645 -0.002378 0.471778 -0.024064 16 H 0.397088 0.002274 -0.024064 0.474364 Mulliken atomic charges: 1 1 C -0.433339 2 H 0.218397 3 H 0.223824 4 C -0.225099 5 C -0.433353 6 H 0.207336 7 H 0.218402 8 H 0.223832 9 H 0.218397 10 C -0.433339 11 C -0.225100 12 H 0.223825 13 C -0.433353 14 H 0.207336 15 H 0.218402 16 H 0.223832 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 H 0.000000 3 H 0.000000 4 C -0.017763 5 C 0.008881 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008883 11 C -0.017763 12 H 0.000000 13 C 0.008880 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084158 2 H 0.017968 3 H -0.009693 4 C -0.212340 5 C 0.084148 6 H 0.027469 7 H 0.017977 8 H -0.009687 9 H 0.017969 10 C 0.084161 11 C -0.212340 12 H -0.009693 13 C 0.084146 14 H 0.027470 15 H 0.017977 16 H -0.009688 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092433 2 H 0.000000 3 H 0.000000 4 C -0.184870 5 C 0.092437 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092436 11 C -0.184870 12 H 0.000000 13 C 0.092435 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0001 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4123 YY= 3.3216 ZZ= 2.0907 XY= 0.0001 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0008 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7207 YYYY= -308.1917 ZZZZ= -86.4994 XXXY= 0.0005 XXXZ= 13.2387 YYYX= 0.0003 YYYZ= -0.0001 ZZZX= 2.6558 ZZZY= 0.0000 XXYY= -111.4996 XXZZ= -73.4720 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= 4.0287 ZZXY= -0.0001 N-N= 2.317571061822D+02 E-N=-1.001855003560D+03 KE= 2.312267147941D+02 Exact polarizability: 64.161 0.000 70.941 5.797 0.000 49.768 Approx polarizability: 63.867 0.000 69.192 7.395 0.000 45.881 Full mass-weighted force constant matrix: Low frequencies --- -817.7594 -4.0257 -2.8150 -0.0006 0.0005 0.0008 Low frequencies --- 5.8004 209.5285 395.8826 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0399562 2.5556378 0.4524103 Diagonal vibrational hyperpolarizability: 0.0000533 0.0060728 0.0000203 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.7594 209.5285 395.8826 Red. masses -- 9.8866 2.2194 6.7645 Frc consts -- 3.8954 0.0574 0.6246 IR Inten -- 5.8466 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9378 Depolar (P) -- 0.2058 0.7481 0.3828 Depolar (U) -- 0.3414 0.8559 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 10 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 11 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 12 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 13 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1698 422.1388 497.1990 Red. masses -- 4.3762 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3690 0.0000 Raman Activ -- 17.2309 0.0000 3.8806 Depolar (P) -- 0.7500 0.7499 0.5429 Depolar (U) -- 0.8571 0.8571 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 3 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 10 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 11 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 12 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1341 574.6903 876.2679 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2872 0.0000 171.5939 Raman Activ -- 0.0000 36.1905 0.0000 Depolar (P) -- 0.7468 0.7495 0.7211 Depolar (U) -- 0.8550 0.8568 0.8380 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 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 3 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 9 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 10 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 11 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 12 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.36 0.03 -0.11 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.7703 905.3130 909.7461 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0003 30.1385 0.0000 Raman Activ -- 9.7583 0.0000 0.7396 Depolar (P) -- 0.7221 0.5388 0.7500 Depolar (U) -- 0.8386 0.7003 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 3 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 6 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 7 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 8 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 10 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 11 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 12 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 14 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 16 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1940 1087.3464 1097.2637 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5004 0.0000 38.4781 Raman Activ -- 0.0000 36.3438 0.0000 Depolar (P) -- 0.2344 0.1283 0.6770 Depolar (U) -- 0.3798 0.2275 0.8074 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 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 3 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 6 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 8 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 9 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 10 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 11 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 12 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 13 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.5124 1135.4923 1137.3101 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7820 IR Inten -- 0.0000 4.2568 2.7711 Raman Activ -- 3.5534 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.0678 Depolar (U) -- 0.8571 0.8571 0.1270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 1 0.26 0.16 0.10 -0.31 -0.26 -0.10 0.24 0.12 0.06 3 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.06 8 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 9 1 0.26 -0.16 0.10 -0.31 0.26 -0.10 -0.24 0.12 -0.06 10 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 11 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 12 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.10 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1165.0241 1221.9497 1247.3408 Red. masses -- 1.2572 1.1709 1.2331 Frc consts -- 1.0054 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9493 12.5549 7.7241 Depolar (P) -- 0.6640 0.0857 0.7500 Depolar (U) -- 0.7981 0.1579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 3 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 4 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 6 1 0.19 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 8 1 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 9 1 0.40 -0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 10 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 11 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 12 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 13 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 -0.19 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 0.40 0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 16 1 0.16 0.01 -0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.1070 1367.9029 1391.6100 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2079 2.9318 0.0000 Raman Activ -- 0.0000 0.0000 23.8773 Depolar (P) -- 0.7499 0.3044 0.2105 Depolar (U) -- 0.8571 0.4667 0.3478 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 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 3 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 10 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 11 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 12 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9093 1414.4669 1575.2750 Red. masses -- 1.3652 1.9617 1.4006 Frc consts -- 1.6034 2.3125 2.0478 IR Inten -- 0.0001 1.1763 4.9142 Raman Activ -- 26.1140 0.0017 0.0000 Depolar (P) -- 0.7500 0.7500 0.2592 Depolar (U) -- 0.8571 0.8571 0.4118 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 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 3 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 10 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 11 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 12 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 15 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9773 1677.7410 1679.4857 Red. masses -- 1.2439 1.4327 1.2234 Frc consts -- 1.8902 2.3760 2.0331 IR Inten -- 0.0000 0.1986 11.5097 Raman Activ -- 18.3173 0.0002 0.0000 Depolar (P) -- 0.7500 0.7496 0.7479 Depolar (U) -- 0.8571 0.8569 0.8558 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 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 3 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 9 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 10 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 11 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 12 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7304 1732.1115 3298.9789 Red. masses -- 1.2187 2.5188 1.0604 Frc consts -- 2.0284 4.4523 6.7995 IR Inten -- 0.0000 0.0000 18.9850 Raman Activ -- 18.7560 3.3452 0.0034 Depolar (P) -- 0.7470 0.7500 0.7481 Depolar (U) -- 0.8552 0.8571 0.8559 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 0.00 0.03 0.01 2 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.17 3 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.26 4 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 5 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.00 -0.03 0.01 6 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.32 0.16 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 9 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.32 0.17 10 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 11 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 12 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.26 13 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 14 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 15 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.32 0.16 16 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 34 35 36 A A A Frequencies -- 3299.4460 3303.8067 3305.8171 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0013 0.0002 42.2005 Raman Activ -- 48.7029 150.0937 0.0005 Depolar (P) -- 0.7500 0.2655 0.4029 Depolar (U) -- 0.8571 0.4196 0.5744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 3 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.06 -0.02 -0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 6 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 7 1 0.11 0.32 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 8 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.02 0.33 9 1 -0.11 -0.32 -0.17 0.10 0.30 0.15 -0.11 -0.31 -0.16 10 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 12 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 0.06 -0.02 0.33 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 -0.32 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8153 3319.3761 3372.3030 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5561 0.0000 6.2263 Raman Activ -- 0.0001 319.1603 0.0001 Depolar (P) -- 0.1318 0.1424 0.6394 Depolar (U) -- 0.2328 0.2493 0.7800 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 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 3 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.36 9 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 10 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 11 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 12 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.36 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3377.9440 3378.2954 3382.8268 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4880 7.4986 IR Inten -- 0.0000 0.0000 43.3179 Raman Activ -- 124.6597 93.1555 0.0001 Depolar (P) -- 0.6440 0.7500 0.7339 Depolar (U) -- 0.7835 0.8571 0.8466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.10 -0.29 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 3 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.09 0.28 0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 -0.06 0.03 -0.38 -0.06 0.03 -0.36 9 1 -0.09 -0.28 -0.14 0.10 0.28 0.13 -0.09 -0.27 -0.13 10 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.06 0.03 -0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 13 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.10 0.29 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.08844 447.50012 730.20151 X 0.99990 0.00000 0.01382 Y 0.00000 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19355 0.11862 Rotational constants (GHZ): 4.59118 4.03294 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.3 (Joules/Mol) 95.77159 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.59 603.09 607.36 715.36 (Kelvin) 759.87 826.85 1260.75 1261.48 1302.54 1308.92 1466.39 1564.45 1578.72 1593.46 1633.72 1636.33 1676.21 1758.11 1794.64 1823.08 1968.10 2002.21 2031.42 2035.10 2266.47 2310.64 2413.89 2416.40 2418.19 2492.12 4746.49 4747.16 4753.44 4756.33 4772.15 4775.84 4851.99 4860.10 4860.61 4867.13 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814365D-57 -57.089181 -131.452697 Total V=0 0.129360D+14 13.111799 30.191034 Vib (Bot) 0.217176D-69 -69.663188 -160.405417 Vib (Bot) 1 0.948099D+00 -0.023146 -0.053296 Vib (Bot) 2 0.451578D+00 -0.345267 -0.795007 Vib (Bot) 3 0.419164D+00 -0.377616 -0.869494 Vib (Bot) 4 0.415271D+00 -0.381668 -0.878824 Vib (Bot) 5 0.331379D+00 -0.479675 -1.104493 Vib (Bot) 6 0.303345D+00 -0.518063 -1.192885 Vib (Bot) 7 0.266564D+00 -0.574199 -1.322141 Vib (V=0) 0.344979D+01 0.537793 1.238313 Vib (V=0) 1 0.157186D+01 0.196415 0.452262 Vib (V=0) 2 0.117374D+01 0.069571 0.160193 Vib (V=0) 3 0.115246D+01 0.061624 0.141895 Vib (V=0) 4 0.114996D+01 0.060683 0.139728 Vib (V=0) 5 0.109984D+01 0.041331 0.095168 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 Vib (V=0) 7 0.106662D+01 0.028009 0.064493 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108209 11.762087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006034 0.000036945 0.000067813 2 1 0.000021859 -0.000014894 -0.000021631 3 1 -0.000016427 0.000000947 0.000008179 4 6 0.000010585 0.000056089 0.000004673 5 6 -0.000053507 0.000000306 -0.000071719 6 1 0.000005732 -0.000005512 -0.000003734 7 1 0.000031456 -0.000010337 -0.000001146 8 1 -0.000014980 -0.000006245 0.000009044 9 1 -0.000031757 0.000009692 0.000002166 10 6 0.000057246 -0.000008118 0.000048843 11 6 0.000007895 -0.000048111 0.000030533 12 1 0.000015887 -0.000000502 -0.000008389 13 6 -0.000026969 -0.000036459 -0.000077264 14 1 -0.000006903 0.000004985 0.000001188 15 1 -0.000020738 0.000015530 0.000021357 16 1 0.000014588 0.000005683 -0.000009914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077264 RMS 0.000028994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061438 RMS 0.000022624 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04725 0.00876 0.01064 0.01342 0.01373 Eigenvalues --- 0.01683 0.02141 0.02461 0.02620 0.03175 Eigenvalues --- 0.03309 0.03568 0.04129 0.04641 0.04709 Eigenvalues --- 0.05280 0.08262 0.11808 0.12126 0.12430 Eigenvalues --- 0.12505 0.12597 0.13009 0.13502 0.15931 Eigenvalues --- 0.16007 0.18257 0.22095 0.31875 0.35356 Eigenvalues --- 0.35762 0.36306 0.36449 0.37510 0.38643 Eigenvalues --- 0.39097 0.39277 0.39702 0.40338 0.48200 Eigenvalues --- 0.50264 0.513031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01564 -0.01127 -0.13945 0.19670 0.37805 R6 R7 R8 R9 R10 1 0.13743 0.09501 0.19669 0.09501 -0.05202 R11 R12 R13 R14 R15 1 0.13944 0.00000 0.13743 -0.05202 -0.13745 R16 R17 R18 R19 R20 1 0.05202 0.01564 0.01126 -0.13745 -0.37804 R21 R22 R23 R24 R25 1 -0.19669 -0.09498 -0.19669 0.05202 -0.09498 R26 R27 R28 R29 R30 1 -0.01564 -0.13945 -0.01127 0.13944 0.00000 R31 R32 A1 A2 A3 1 0.01564 0.01126 0.01759 0.06342 0.06773 A4 A5 A6 A7 A8 1 0.00000 0.02053 -0.02054 -0.06342 -0.06772 A9 A10 A11 A12 A13 1 -0.01758 0.06342 0.01759 0.06773 0.00000 A14 A15 A16 A17 A18 1 0.02053 -0.02054 -0.06342 -0.06772 -0.01758 D1 D2 D3 D4 D5 1 -0.16622 -0.16214 0.11231 0.11639 -0.16623 D6 D7 D8 D9 D10 1 0.11230 -0.16216 0.11637 -0.16622 -0.16214 D11 D12 D13 D14 D15 1 0.11230 0.11639 -0.16623 0.11230 -0.16216 D16 1 0.11638 Angle between quadratic step and forces= 61.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016140 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R2 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R3 2.62527 0.00004 0.00000 0.00007 0.00007 2.62534 R4 4.64332 0.00000 0.00000 -0.00001 -0.00001 4.64331 R5 3.81864 -0.00002 0.00000 -0.00057 -0.00057 3.81806 R6 5.05885 -0.00002 0.00000 -0.00051 -0.00051 5.05834 R7 4.52117 -0.00001 0.00000 -0.00047 -0.00047 4.52070 R8 4.64330 0.00001 0.00000 0.00001 0.00001 4.64331 R9 4.52119 -0.00001 0.00000 -0.00049 -0.00049 4.52070 R10 5.24802 0.00001 0.00000 -0.00049 -0.00049 5.24753 R11 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R12 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R13 5.05885 -0.00002 0.00000 -0.00051 -0.00051 5.05834 R14 5.24799 0.00001 0.00000 -0.00046 -0.00046 5.24753 R15 5.05874 -0.00001 0.00000 -0.00040 -0.00040 5.05834 R16 5.24772 0.00001 0.00000 -0.00019 -0.00019 5.24753 R17 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R18 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R19 5.05875 -0.00001 0.00000 -0.00041 -0.00041 5.05834 R20 3.81854 -0.00002 0.00000 -0.00048 -0.00048 3.81806 R21 4.64319 0.00000 0.00000 0.00012 0.00012 4.64331 R22 4.52098 -0.00001 0.00000 -0.00028 -0.00028 4.52070 R23 4.64319 0.00000 0.00000 0.00012 0.00012 4.64331 R24 5.24771 0.00001 0.00000 -0.00018 -0.00018 5.24753 R25 4.52097 -0.00001 0.00000 -0.00027 -0.00027 4.52070 R26 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R27 2.62527 0.00004 0.00000 0.00007 0.00007 2.62534 R28 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R29 2.62521 0.00006 0.00000 0.00012 0.00012 2.62534 R30 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R31 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R32 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 A1 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A2 2.07703 0.00002 0.00000 0.00005 0.00005 2.07707 A3 2.07484 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A4 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 A5 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A6 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A7 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A8 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A9 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 2.07703 0.00002 0.00000 0.00004 0.00004 2.07707 A11 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A12 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A13 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 A14 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A15 2.06288 -0.00003 0.00000 -0.00005 -0.00005 2.06283 A16 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A17 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A18 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 3.10226 0.00003 0.00000 0.00043 0.00043 3.10268 D2 0.31537 0.00000 0.00000 0.00019 0.00019 0.31556 D3 -0.62507 0.00001 0.00000 0.00003 0.00003 -0.62503 D4 2.87124 -0.00001 0.00000 -0.00020 -0.00020 2.87103 D5 -3.10230 -0.00003 0.00000 -0.00038 -0.00038 -3.10268 D6 0.62495 -0.00002 0.00000 0.00008 0.00008 0.62503 D7 -0.31542 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D8 -2.87136 0.00001 0.00000 0.00032 0.00032 -2.87103 D9 3.10227 0.00003 0.00000 0.00041 0.00041 3.10268 D10 0.31539 0.00000 0.00000 0.00018 0.00018 0.31556 D11 -0.62505 0.00001 0.00000 0.00002 0.00002 -0.62503 D12 2.87125 -0.00001 0.00000 -0.00021 -0.00021 2.87103 D13 -3.10230 -0.00003 0.00000 -0.00039 -0.00039 -3.10268 D14 0.62496 -0.00002 0.00000 0.00007 0.00007 0.62503 D15 -0.31542 0.00000 0.00000 -0.00015 -0.00015 -0.31556 D16 -2.87135 0.00001 0.00000 0.00031 0.00031 -2.87103 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000403 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-8.550696D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4571 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,11) 2.677 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3925 -DE/DX = 0.0 ! ! R8 R(2,10) 2.4571 -DE/DX = 0.0 ! ! R9 R(3,10) 2.3925 -DE/DX = 0.0 ! ! R10 R(3,11) 2.7771 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3892 -DE/DX = 0.0001 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,10) 2.677 -DE/DX = 0.0 ! ! R14 R(4,12) 2.7771 -DE/DX = 0.0 ! ! R15 R(4,13) 2.677 -DE/DX = 0.0 ! ! R16 R(4,16) 2.777 -DE/DX = 0.0 ! ! R17 R(5,7) 1.076 -DE/DX = 0.0 ! ! R18 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(5,11) 2.677 -DE/DX = 0.0 ! ! R20 R(5,13) 2.0207 -DE/DX = 0.0 ! ! R21 R(5,15) 2.4571 -DE/DX = 0.0 ! ! R22 R(5,16) 2.3924 -DE/DX = 0.0 ! ! R23 R(7,13) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,11) 2.777 -DE/DX = 0.0 ! ! R25 R(8,13) 2.3924 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R29 R(11,13) 1.3892 -DE/DX = 0.0001 ! ! R30 R(11,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.076 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8267 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0048 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8798 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.492 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 118.1927 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1946 -DE/DX = 0.0 ! ! A7 A(4,5,7) 119.0067 -DE/DX = 0.0 ! ! A8 A(4,5,8) 118.88 -DE/DX = 0.0 ! ! A9 A(7,5,8) 113.8268 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0051 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8268 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8793 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.4918 -DE/DX = 0.0001 ! ! A14 A(10,11,14) 118.193 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1945 -DE/DX = 0.0 ! ! A16 A(11,13,15) 119.0065 -DE/DX = 0.0 ! ! A17 A(11,13,16) 118.8801 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8268 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7462 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.0696 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8136 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.5098 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) -177.7488 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 35.807 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) -18.0725 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) -164.5167 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 177.747 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 18.0704 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) -35.8129 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) 164.5105 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) -177.7485 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) 35.8075 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) -18.0721 -DE/DX = 0.0 ! ! 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THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 11 01:27:21 2010.