Entering Link 1 = C:\G03W\l1.exe PID= 2896. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 15-Feb-2011 ****************************************** %chk=D:/module 3/Day 2 - chair and boat transition structures/part d/d_12.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=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; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 6 B8 1 A7 3 D6 0 C 6 B9 1 A8 3 D7 0 H 10 B10 6 A9 1 D8 0 C 10 B11 6 A10 1 D9 0 H 12 B12 10 A11 6 D10 0 C 12 B13 10 A12 6 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07598 B2 1.3811 B3 1.07426 B4 1.0729 B5 1.38146 B6 1.07292 B7 1.07423 B8 2.59804 B9 2.2 B10 1.07295 B11 1.38146 B12 1.07598 B13 1.38116 B14 1.07426 B15 1.07294 A1 118.10658 A2 120.04009 A3 119.78067 A4 121.97358 A5 119.75375 A6 120.02705 A7 123.70905 A8 99.63975 A9 93.90092 A10 99.63012 A11 118.09554 A12 121.97279 A13 120.03616 A14 119.76894 D1 -14.38882 D2 -167.68676 D3 27.98907 D4 -28.02812 D5 178.7543 D6 71.10444 D7 72.1809 D8 66.07544 D9 -54.99913 D10 -92.16989 D11 72.1655 D12 -178.73254 D13 28.00514 The following ModRedundant input section has been read: B 6 10 D B 3 14 D 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) 1.3811 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3815 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.7868 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.8443 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.7865 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.844 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0729 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.7868 calculate D2E/DX2 analytically ! ! R11 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.5976 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.5123 calculate D2E/DX2 analytically ! ! R14 R(4,14) 2.5975 calculate D2E/DX2 analytically ! ! R15 R(5,12) 2.8443 calculate D2E/DX2 analytically ! ! R16 R(5,14) 2.5122 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0729 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.598 calculate D2E/DX2 analytically ! ! R20 R(6,10) 2.2 calculate D2E/DX2 analytically ! ! R21 R(6,11) 2.5124 calculate D2E/DX2 analytically ! ! R22 R(6,12) 2.7866 calculate D2E/DX2 analytically ! ! R23 R(7,10) 2.513 calculate D2E/DX2 analytically ! ! R24 R(7,12) 2.8447 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.5978 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.0729 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.3815 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3812 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.0729 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1066 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.0964 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.9736 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0401 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.7807 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 114.9975 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.7538 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 120.027 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 115.0036 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 115.0043 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 120.0363 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 119.7568 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.0955 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 121.9728 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1104 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 120.0362 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.7689 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.9984 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -14.3888 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -167.6868 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -178.713 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 27.9891 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 167.6462 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 14.4286 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -28.0281 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 178.7543 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 14.4158 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 178.7512 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 167.6647 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -27.9999 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -178.7325 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 28.0051 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -14.3994 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -167.6617 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.075980 3 6 0 1.218235 0.000000 -0.650657 4 1 0 2.116970 0.231096 -0.109451 5 1 0 1.259671 0.198585 -1.704202 6 6 0 -1.176808 -0.316635 -0.650607 7 1 0 -1.268361 -0.134894 -1.704057 8 1 0 -2.104578 -0.326275 -0.109193 9 1 0 -1.789184 -2.715950 -1.436787 10 6 0 -0.890571 -2.484119 -0.895713 11 1 0 -0.931558 -2.682765 0.157887 12 6 0 0.327966 -2.484168 -1.546553 13 1 0 0.327743 -2.484526 -2.622536 14 6 0 1.504504 -2.167439 -0.896138 15 1 0 2.432329 -2.157454 -1.437502 16 1 0 1.596202 -2.348567 0.157422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075980 0.000000 3 C 1.381105 2.113143 0.000000 4 H 2.132357 2.437256 1.074260 0.000000 5 H 2.128500 3.058696 1.072899 1.810870 0.000000 6 C 1.381458 2.113348 2.415883 3.382578 2.704061 7 H 2.128555 3.058683 2.703888 3.759945 2.549932 8 H 2.132517 2.437281 3.382414 4.258185 3.760014 9 H 3.555548 4.109935 4.127827 5.070005 4.226292 10 C 2.786802 3.294167 3.267715 4.127458 3.531869 11 H 2.844285 2.984615 3.531654 4.225586 4.070754 12 C 2.944567 3.627166 2.786808 3.555060 2.844308 13 H 3.627394 4.467585 3.294565 4.109932 2.985115 14 C 2.786465 3.294021 2.200001 2.597492 2.512167 15 H 3.554890 4.109553 2.597645 2.751062 2.645218 16 H 2.844013 2.984523 2.512293 2.645199 3.172835 6 7 8 9 10 6 C 0.000000 7 H 1.072925 0.000000 8 H 1.074235 1.810933 0.000000 9 H 2.598037 2.646610 2.751823 0.000000 10 C 2.199999 2.512967 2.597829 1.074250 0.000000 11 H 2.512445 3.173628 2.645818 1.810969 1.072945 12 C 2.786621 2.844671 3.555246 2.132626 1.381458 13 H 3.294227 2.985285 4.109882 2.437404 2.113341 14 C 3.267292 3.531679 4.127305 3.382536 2.415920 15 H 4.127189 4.225743 5.069630 4.258297 3.382589 16 H 3.531465 4.070771 4.225698 3.759962 2.703980 11 12 13 14 15 11 H 0.000000 12 C 2.128604 0.000000 13 H 3.058740 1.075984 0.000000 14 C 2.703873 1.381158 2.113235 0.000000 15 H 3.759914 2.132364 2.437327 1.074260 0.000000 16 H 2.549758 2.128460 3.058699 1.072942 1.810915 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 1.440353 0.000753 0.304817 2 1 0 1.803674 0.001116 1.317601 3 6 0 1.071224 -1.207294 -0.253588 4 1 0 1.359403 -2.128311 0.218338 5 1 0 0.895724 -1.274633 -1.309892 6 6 0 1.069512 1.208588 -0.253787 7 1 0 0.894638 1.275299 -1.310260 8 1 0 1.357130 2.129873 0.217903 9 1 0 -1.359979 2.128411 -0.217810 10 6 0 -1.071144 1.207419 0.253742 11 1 0 -0.895737 1.274321 1.310136 12 6 0 -1.440416 -0.000922 -0.304806 13 1 0 -1.804046 -0.001017 -1.317483 14 6 0 -1.069521 -1.208501 0.253573 15 1 0 -1.356806 -2.129885 -0.218183 16 1 0 -0.894054 -1.275436 1.309951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620200 3.6638004 2.3301070 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 227.7228505700 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) = -231.615185238 A.U. after 11 cycles Convg = 0.5556D-08 -V/T = 2.0022 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 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. 47 vectors were produced by pass 4. 4 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.17D-15 Conv= 1.00D-12. Inverted reduced A of dimension 246 with in-core refinement. Isotropic polarizability for W= 0.000000 64.67 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 -- -11.17052 -11.16986 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03947 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65314 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57884 -0.52961 -0.51245 -0.50423 -0.49619 Alpha occ. eigenvalues -- -0.47972 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16893 0.28181 0.28803 0.31316 Alpha virt. eigenvalues -- 0.31972 0.32722 0.32982 0.37698 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38750 0.41747 0.53951 0.53999 Alpha virt. eigenvalues -- 0.58237 0.58632 0.87531 0.88087 0.88577 Alpha virt. eigenvalues -- 0.93205 0.98207 0.99653 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07221 1.08352 1.11643 1.13244 1.18317 Alpha virt. eigenvalues -- 1.24300 1.30018 1.30331 1.31631 1.33880 Alpha virt. eigenvalues -- 1.34741 1.38112 1.40393 1.41087 1.43299 Alpha virt. eigenvalues -- 1.46197 1.51057 1.60784 1.64798 1.65625 Alpha virt. eigenvalues -- 1.75801 1.86359 1.97255 2.23382 2.26201 Alpha virt. eigenvalues -- 2.66236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272828 0.405894 0.441403 -0.046122 -0.051656 0.441172 2 H 0.405894 0.464210 -0.040910 -0.002140 0.002195 -0.040890 3 C 0.441403 -0.040910 5.304208 0.389723 0.397127 -0.106028 4 H -0.046122 -0.002140 0.389723 0.470932 -0.023619 0.003065 5 H -0.051656 0.002195 0.397127 -0.023619 0.469652 0.000585 6 C 0.441172 -0.040890 -0.106028 0.003065 0.000585 5.304065 7 H -0.051681 0.002195 0.000589 -0.000016 0.001813 0.397094 8 H -0.046111 -0.002139 0.003066 -0.000058 -0.000016 0.389705 9 H 0.000511 -0.000007 0.000123 0.000000 -0.000005 -0.006569 10 C -0.036276 0.000132 -0.016837 0.000123 0.000322 0.096599 11 H -0.003745 0.000266 0.000323 -0.000005 0.000002 -0.011868 12 C -0.038450 0.000026 -0.036271 0.000512 -0.003748 -0.036292 13 H 0.000026 0.000003 0.000132 -0.000007 0.000265 0.000131 14 C -0.036317 0.000131 0.096166 -0.006568 -0.011864 -0.016859 15 H 0.000513 -0.000007 -0.006566 -0.000047 -0.000247 0.000124 16 H -0.003753 0.000266 -0.011865 -0.000247 0.000525 0.000323 7 8 9 10 11 12 1 C -0.051681 -0.046111 0.000511 -0.036276 -0.003745 -0.038450 2 H 0.002195 -0.002139 -0.000007 0.000132 0.000266 0.000026 3 C 0.000589 0.003066 0.000123 -0.016837 0.000323 -0.036271 4 H -0.000016 -0.000058 0.000000 0.000123 -0.000005 0.000512 5 H 0.001813 -0.000016 -0.000005 0.000322 0.000002 -0.003748 6 C 0.397094 0.389705 -0.006569 0.096599 -0.011868 -0.036292 7 H 0.469740 -0.023617 -0.000244 -0.011846 0.000524 -0.003742 8 H -0.023617 0.470965 -0.000046 -0.006580 -0.000245 0.000512 9 H -0.000244 -0.000046 0.470927 0.389704 -0.023614 -0.046095 10 C -0.011846 -0.006580 0.389704 5.304018 0.397093 0.441158 11 H 0.000524 -0.000245 -0.023614 0.397093 0.469734 -0.051677 12 C -0.003742 0.000512 -0.046095 0.441158 -0.051677 5.272801 13 H 0.000265 -0.000007 -0.002137 -0.040894 0.002195 0.405886 14 C 0.000322 0.000124 0.003064 -0.106014 0.000592 0.441407 15 H -0.000005 0.000000 -0.000058 0.003065 -0.000016 -0.046122 16 H 0.000002 -0.000005 -0.000016 0.000583 0.001813 -0.051676 13 14 15 16 1 C 0.000026 -0.036317 0.000513 -0.003753 2 H 0.000003 0.000131 -0.000007 0.000266 3 C 0.000132 0.096166 -0.006566 -0.011865 4 H -0.000007 -0.006568 -0.000047 -0.000247 5 H 0.000265 -0.011864 -0.000247 0.000525 6 C 0.000131 -0.016859 0.000124 0.000323 7 H 0.000265 0.000322 -0.000005 0.000002 8 H -0.000007 0.000124 0.000000 -0.000005 9 H -0.002137 0.003064 -0.000058 -0.000016 10 C -0.040894 -0.106014 0.003065 0.000583 11 H 0.002195 0.000592 -0.000016 0.001813 12 C 0.405886 0.441407 -0.046122 -0.051676 13 H 0.464200 -0.040895 -0.002141 0.002195 14 C -0.040895 5.304265 0.389724 0.397131 15 H -0.002141 0.389724 0.470948 -0.023620 16 H 0.002195 0.397131 -0.023620 0.469704 Mulliken atomic charges: 1 1 C -0.248234 2 H 0.210776 3 C -0.414381 4 H 0.214474 5 H 0.218671 6 C -0.414356 7 H 0.218608 8 H 0.214454 9 H 0.214464 10 C -0.414350 11 H 0.218631 12 C -0.248229 13 H 0.210782 14 C -0.414408 15 H 0.214457 16 H 0.218641 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037458 2 H 0.000000 3 C 0.018764 4 H 0.000000 5 H 0.000000 6 C 0.018706 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.018745 11 H 0.000000 12 C -0.037447 13 H 0.000000 14 C 0.018689 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.165049 2 H 0.022979 3 C 0.067927 4 H 0.009260 5 H -0.006095 6 C 0.068119 7 H -0.006241 8 H 0.009120 9 H 0.009160 10 C 0.068115 11 H -0.006203 12 C -0.165010 13 H 0.022980 14 C 0.067859 15 H 0.009235 16 H -0.006154 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.142070 2 H 0.000000 3 C 0.071091 4 H 0.000000 5 H 0.000000 6 C 0.070998 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.071072 11 H 0.000000 12 C -0.142031 13 H 0.000000 14 C 0.070940 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.6467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9734 YY= -35.6223 ZZ= -36.6098 XY= -0.0059 XZ= 1.9075 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2383 YY= 3.1129 ZZ= 2.1254 XY= -0.0059 XZ= 1.9075 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0029 YYY= -0.0047 ZZZ= -0.0002 XYY= -0.0007 XXY= 0.0084 XXZ= -0.0029 XZZ= 0.0015 YZZ= -0.0014 YYZ= 0.0000 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8987 YYYY= -307.7462 ZZZZ= -87.0874 XXXY= -0.0425 XXXZ= 13.5803 YYYX= -0.0154 YYYZ= 0.0085 ZZZX= 2.5990 ZZZY= 0.0021 XXYY= -116.4015 XXZZ= -78.7535 YYZZ= -68.7607 XXYZ= 0.0014 YYXZ= 4.1318 ZZXY= -0.0002 N-N= 2.277228505700D+02 E-N=-9.937186825010D+02 KE= 2.311160568181D+02 Exact polarizability: 68.593 -0.008 74.375 1.943 0.002 51.047 Approx polarizability: 64.190 -0.011 74.055 4.852 0.004 46.314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156776 -0.000022755 0.000007644 2 1 0.000005529 0.000002098 0.000007653 3 6 0.001570180 -0.011073298 -0.001310343 4 1 -0.000002646 -0.000003425 -0.000000241 5 1 -0.000014179 0.000017957 0.000000927 6 6 0.001546293 -0.011129309 -0.001257004 7 1 -0.000014103 -0.000021949 0.000007132 8 1 -0.000017831 -0.000020581 -0.000001445 9 1 -0.000004460 0.000019132 0.000000207 10 6 -0.001388136 0.011209001 0.001288713 11 1 -0.000012511 -0.000013536 -0.000031209 12 6 -0.000130227 -0.000015763 0.000001396 13 1 0.000009572 0.000004980 -0.000004055 14 6 -0.001389562 0.011027377 0.001316286 15 1 -0.000001111 0.000016431 0.000002990 16 1 -0.000000032 0.000003641 -0.000028651 ------------------------------------------------------------------- Cartesian Forces: Max 0.011209001 RMS 0.003256968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003365687 RMS 0.001070939 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 -- analytic derivatives used. Eigenvalues --- -0.04072 0.00494 0.00957 0.01018 0.01188 Eigenvalues --- 0.01603 0.02186 0.02264 0.02539 0.02777 Eigenvalues --- 0.02887 0.03082 0.03643 0.03675 0.03781 Eigenvalues --- 0.04133 0.08748 0.11213 0.11978 0.12372 Eigenvalues --- 0.12430 0.12450 0.13201 0.13208 0.15954 Eigenvalues --- 0.15963 0.17936 0.21639 0.32392 0.36059 Eigenvalues --- 0.36463 0.36988 0.37126 0.38096 0.38808 Eigenvalues --- 0.39049 0.39454 0.39938 0.40518 0.49165 Eigenvalues --- 0.52007 0.525191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.12628 -0.12652 0.14064 -0.04836 R6 R7 R8 R9 R10 1 -0.14067 0.04844 0.01258 0.00889 -0.14065 R11 R12 R13 R14 R15 1 -0.37540 -0.20811 -0.10096 -0.20815 0.04846 R16 R17 R18 R19 R20 1 -0.10097 -0.00893 -0.01260 0.20827 0.37562 R21 R22 R23 R24 R25 1 0.10111 0.14059 0.10125 -0.04836 0.20812 R26 R27 R28 R29 R30 1 -0.01261 -0.00892 -0.12651 0.00000 0.12632 R31 R32 A1 A2 A3 1 0.01259 0.00890 -0.01974 0.01974 0.00000 A4 A5 A6 A7 A8 1 -0.04954 -0.05511 -0.01056 0.05527 0.04969 A9 A10 A11 A12 A13 1 0.01069 0.01062 0.04964 0.05523 0.01972 A14 A15 A16 A17 A18 1 0.00004 -0.01975 -0.04961 -0.05515 -0.01061 D1 D2 D3 D4 D5 1 -0.16227 0.11972 -0.16519 0.11680 0.11974 D6 D7 D8 D9 D10 1 -0.16227 0.11674 -0.16527 -0.16231 -0.16522 D11 D12 D13 D14 D15 1 0.11974 0.11682 -0.16520 0.11675 -0.16221 D16 1 0.11974 RFO step: Lambda0=3.594890486D-09 Lambda=-5.14527178D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.01608985 RMS(Int)= 0.00014895 Iteration 2 RMS(Cart)= 0.00010890 RMS(Int)= 0.00010730 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00001 0.00000 -0.00006 -0.00006 2.03325 R2 2.60991 0.00128 0.00000 0.00424 0.00421 2.61412 R3 2.61058 0.00115 0.00000 0.00395 0.00392 2.61449 R4 5.26629 -0.00168 0.00000 -0.06217 -0.06217 5.20412 R5 5.37492 -0.00032 0.00000 -0.03568 -0.03560 5.33932 R6 5.26566 -0.00162 0.00000 -0.06194 -0.06195 5.20371 R7 5.37441 -0.00031 0.00000 -0.03549 -0.03542 5.33899 R8 2.03006 0.00063 0.00000 0.00146 0.00146 2.03151 R9 2.02748 0.00070 0.00000 0.00121 0.00121 2.02869 R10 5.26630 -0.00164 0.00000 -0.06221 -0.06221 5.20409 R11 4.15740 -0.00334 0.00000 -0.09997 -0.10004 4.05735 R12 4.90884 -0.00117 0.00000 -0.07467 -0.07467 4.83417 R13 4.74755 -0.00129 0.00000 -0.06433 -0.06436 4.68319 R14 4.90855 -0.00116 0.00000 -0.07456 -0.07456 4.83399 R15 5.37496 -0.00032 0.00000 -0.03570 -0.03563 5.33934 R16 4.74731 -0.00127 0.00000 -0.06421 -0.06424 4.68307 R17 2.02753 0.00072 0.00000 0.00120 0.00120 2.02873 R18 2.03001 0.00066 0.00000 0.00148 0.00148 2.03149 R19 4.90958 -0.00118 0.00000 -0.07491 -0.07490 4.83468 R20 4.15740 -0.00337 0.00000 -0.09989 -0.09997 4.05743 R21 4.74783 -0.00131 0.00000 -0.06442 -0.06445 4.68338 R22 5.26595 -0.00166 0.00000 -0.06199 -0.06200 5.20395 R23 4.74882 -0.00133 0.00000 -0.06481 -0.06483 4.68399 R24 5.37565 -0.00033 0.00000 -0.03590 -0.03583 5.33982 R25 4.90919 -0.00117 0.00000 -0.07474 -0.07474 4.83445 R26 2.03004 0.00065 0.00000 0.00147 0.00147 2.03151 R27 2.02757 0.00069 0.00000 0.00118 0.00118 2.02875 R28 2.61058 0.00113 0.00000 0.00395 0.00392 2.61449 R29 2.03331 0.00000 0.00000 -0.00006 -0.00006 2.03326 R30 2.61001 0.00125 0.00000 0.00420 0.00417 2.61418 R31 2.03006 0.00064 0.00000 0.00146 0.00146 2.03151 R32 2.02757 0.00067 0.00000 0.00118 0.00117 2.02874 A1 2.06135 -0.00003 0.00000 0.00034 0.00028 2.06163 A2 2.06117 -0.00001 0.00000 0.00042 0.00036 2.06153 A3 2.12884 -0.00006 0.00000 -0.00637 -0.00651 2.12233 A4 2.09509 -0.00053 0.00000 -0.00560 -0.00579 2.08930 A5 2.09057 -0.00037 0.00000 -0.00434 -0.00458 2.08598 A6 2.00709 0.00004 0.00000 -0.00570 -0.00593 2.00116 A7 2.09010 -0.00034 0.00000 -0.00415 -0.00439 2.08571 A8 2.09487 -0.00053 0.00000 -0.00551 -0.00570 2.08917 A9 2.00719 0.00002 0.00000 -0.00577 -0.00599 2.00120 A10 2.00720 0.00003 0.00000 -0.00576 -0.00598 2.00122 A11 2.09503 -0.00055 0.00000 -0.00557 -0.00576 2.08926 A12 2.09015 -0.00035 0.00000 -0.00417 -0.00441 2.08574 A13 2.06116 -0.00001 0.00000 0.00043 0.00037 2.06153 A14 2.12883 -0.00006 0.00000 -0.00637 -0.00651 2.12232 A15 2.06142 -0.00003 0.00000 0.00031 0.00025 2.06167 A16 2.09503 -0.00053 0.00000 -0.00557 -0.00577 2.08926 A17 2.09036 -0.00035 0.00000 -0.00426 -0.00450 2.08586 A18 2.00710 0.00003 0.00000 -0.00572 -0.00594 2.00116 D1 -0.25113 -0.00104 0.00000 -0.02099 -0.02092 -0.27205 D2 -2.92669 0.00103 0.00000 0.01839 0.01833 -2.90836 D3 -3.11913 -0.00061 0.00000 0.00254 0.00257 -3.11656 D4 0.48850 0.00146 0.00000 0.04192 0.04181 0.53031 D5 2.92598 -0.00104 0.00000 -0.01809 -0.01803 2.90795 D6 0.25183 0.00102 0.00000 0.02067 0.02060 0.27243 D7 -0.48918 -0.00147 0.00000 -0.04163 -0.04153 -0.53071 D8 3.11985 0.00059 0.00000 -0.00287 -0.00290 3.11696 D9 0.25160 0.00104 0.00000 0.02077 0.02070 0.27230 D10 3.11980 0.00060 0.00000 -0.00284 -0.00287 3.11693 D11 2.92630 -0.00105 0.00000 -0.01822 -0.01816 2.90814 D12 -0.48869 -0.00149 0.00000 -0.04183 -0.04172 -0.53041 D13 -3.11947 -0.00060 0.00000 0.00269 0.00271 -3.11676 D14 0.48878 0.00145 0.00000 0.04180 0.04169 0.53047 D15 -0.25132 -0.00103 0.00000 -0.02091 -0.02084 -0.27215 D16 -2.92625 0.00102 0.00000 0.01821 0.01814 -2.90810 Item Value Threshold Converged? Maximum Force 0.003366 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.049270 0.001800 NO RMS Displacement 0.016102 0.001200 NO Predicted change in Energy=-1.993058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001291 -0.010089 -0.002827 2 1 0 0.001041 -0.007691 1.073121 3 6 0 1.221373 -0.026073 -0.654556 4 1 0 2.117975 0.215371 -0.112799 5 1 0 1.262255 0.187030 -1.705936 6 6 0 -1.173069 -0.342522 -0.654382 7 1 0 -1.268001 -0.146933 -1.705695 8 1 0 -2.101462 -0.341862 -0.112396 9 1 0 -1.790166 -2.699942 -1.433596 10 6 0 -0.893644 -2.458069 -0.891905 11 1 0 -0.934279 -2.671197 0.159509 12 6 0 0.326621 -2.474073 -1.543712 13 1 0 0.326773 -2.476693 -2.619662 14 6 0 1.500809 -2.141560 -0.892241 15 1 0 2.429250 -2.142030 -1.434172 16 1 0 1.595793 -2.336778 0.159142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075951 0.000000 3 C 1.383332 2.115281 0.000000 4 H 2.131497 2.436713 1.075030 0.000000 5 H 2.128254 3.058060 1.073538 1.808630 0.000000 6 C 1.383531 2.115400 2.415263 3.381646 2.704995 7 H 2.128283 3.058051 2.704901 3.759444 2.552201 8 H 2.131584 2.436728 3.381553 4.256074 3.759481 9 H 3.534364 4.091487 4.101933 5.051447 4.210232 10 C 2.753902 3.265906 3.231755 4.101724 3.508148 11 H 2.825445 2.967115 3.508023 4.209832 4.058831 12 C 2.924275 3.610659 2.753885 3.534058 2.825455 13 H 3.610802 4.454067 3.266112 4.091451 2.967397 14 C 2.753685 3.265784 2.147060 2.558036 2.478172 15 H 3.533965 4.091225 2.558133 2.720342 2.619209 16 H 2.825271 2.967025 2.478236 2.619177 3.155847 6 7 8 9 10 6 C 0.000000 7 H 1.073558 0.000000 8 H 1.075018 1.808662 0.000000 9 H 2.558400 2.620029 2.720849 0.000000 10 C 2.147099 2.478659 2.558279 1.075027 0.000000 11 H 2.478339 3.156305 2.619551 1.808688 1.073567 12 C 2.753813 2.825710 3.534201 2.131650 1.383530 13 H 3.265966 2.967561 4.091480 2.436805 2.115397 14 C 3.231523 3.508070 4.101638 3.381623 2.415281 15 H 4.101586 4.209965 5.051243 4.256141 3.381650 16 H 3.507916 4.058862 4.209884 3.759444 2.704942 11 12 13 14 15 11 H 0.000000 12 C 2.128307 0.000000 13 H 3.058083 1.075953 0.000000 14 C 2.704875 1.383364 2.115338 0.000000 15 H 3.759410 2.131501 2.436759 1.075031 0.000000 16 H 2.552079 2.128229 3.058061 1.073563 1.808653 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 1.431543 0.000511 0.297439 2 1 0 1.802876 0.000729 1.307282 3 6 0 1.043524 -1.207205 -0.254351 4 1 0 1.344290 -2.127518 0.212825 5 1 0 0.876331 -1.275847 -1.312566 6 6 0 1.042428 1.208059 -0.254444 7 1 0 0.875598 1.276354 -1.312759 8 1 0 1.342772 2.128555 0.212612 9 1 0 -1.344653 2.127569 -0.212547 10 6 0 -1.043500 1.207279 0.254417 11 1 0 -0.876348 1.275680 1.312684 12 6 0 -1.431586 -0.000615 -0.297432 13 1 0 -1.803115 -0.000707 -1.307204 14 6 0 -1.042405 -1.208002 0.254338 15 1 0 -1.342560 -2.128571 -0.212729 16 1 0 -0.875211 -1.276398 1.312595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5690040 3.7680268 2.3709038 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 228.8574555283 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) = -231.617166330 A.U. after 11 cycles Convg = 0.6767D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063354 -0.000233580 -0.000048380 2 1 0.000004806 -0.000012516 0.000008245 3 6 0.001139381 -0.007975639 -0.000950209 4 1 -0.000090445 -0.000271688 -0.000137282 5 1 0.000014927 -0.000256808 0.000156036 6 6 0.001078113 -0.008006697 -0.000920332 7 1 0.000040379 -0.000280301 0.000161596 8 1 0.000146777 -0.000250999 -0.000137859 9 1 0.000087089 0.000282969 0.000137663 10 6 -0.001032901 0.008047885 0.000937728 11 1 -0.000030926 0.000260860 -0.000174735 12 6 -0.000105722 0.000212773 0.000053831 13 1 0.000003527 0.000016674 -0.000006239 14 6 -0.000987381 0.007953467 0.000953093 15 1 -0.000157054 0.000247430 0.000138819 16 1 -0.000047213 0.000266170 -0.000171976 ------------------------------------------------------------------- Cartesian Forces: Max 0.008047885 RMS 0.002348404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002395705 RMS 0.000764161 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 --- -0.04071 0.00537 0.00957 0.01018 0.01188 Eigenvalues --- 0.01601 0.02186 0.02264 0.02538 0.02776 Eigenvalues --- 0.02886 0.03082 0.03643 0.03674 0.03780 Eigenvalues --- 0.04135 0.08746 0.11211 0.11973 0.12371 Eigenvalues --- 0.12427 0.12448 0.13200 0.13203 0.15952 Eigenvalues --- 0.15961 0.17935 0.21641 0.32390 0.36057 Eigenvalues --- 0.36460 0.36987 0.37122 0.38094 0.38807 Eigenvalues --- 0.39049 0.39454 0.39935 0.40517 0.49164 Eigenvalues --- 0.52027 0.525171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.12638 -0.12662 0.14087 -0.04832 R6 R7 R8 R9 R10 1 -0.14094 0.04836 0.01233 0.00887 -0.14093 R11 R12 R13 R14 R15 1 -0.37634 -0.20770 -0.10094 -0.20774 0.04838 R16 R17 R18 R19 R20 1 -0.10094 -0.00892 -0.01235 0.20779 0.37648 R21 R22 R23 R24 R25 1 0.10104 0.14081 0.10117 -0.04831 0.20765 R26 R27 R28 R29 R30 1 -0.01235 -0.00891 -0.12661 0.00000 0.12642 R31 R32 A1 A2 A3 1 0.01234 0.00889 -0.01966 0.01965 0.00000 A4 A5 A6 A7 A8 1 -0.05269 -0.05844 -0.01432 0.05854 0.05278 A9 A10 A11 A12 A13 1 0.01438 0.01434 0.05276 0.05853 0.01964 A14 A15 A16 A17 A18 1 0.00003 -0.01966 -0.05274 -0.05846 -0.01434 D1 D2 D3 D4 D5 1 -0.16111 0.11913 -0.16427 0.11597 0.11915 D6 D7 D8 D9 D10 1 -0.16110 0.11589 -0.16437 -0.16113 -0.16431 D11 D12 D13 D14 D15 1 0.11915 0.11597 -0.16429 0.11592 -0.16105 D16 1 0.11917 RFO step: Lambda0=4.739996069D-10 Lambda=-3.34658900D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.01663208 RMS(Int)= 0.00012961 Iteration 2 RMS(Cart)= 0.00009764 RMS(Int)= 0.00008554 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 0.00001 0.00000 -0.00006 -0.00006 2.03319 R2 2.61412 0.00084 0.00000 0.00396 0.00393 2.61805 R3 2.61449 0.00077 0.00000 0.00377 0.00374 2.61823 R4 5.20412 -0.00120 0.00000 -0.06087 -0.06088 5.14324 R5 5.33932 -0.00033 0.00000 -0.03818 -0.03811 5.30121 R6 5.20371 -0.00117 0.00000 -0.06069 -0.06070 5.14302 R7 5.33899 -0.00032 0.00000 -0.03803 -0.03795 5.30104 R8 2.03151 0.00037 0.00000 0.00101 0.00100 2.03252 R9 2.02869 0.00040 0.00000 0.00079 0.00078 2.02948 R10 5.20409 -0.00118 0.00000 -0.06089 -0.06089 5.14320 R11 4.05735 -0.00238 0.00000 -0.09795 -0.09803 3.95933 R12 4.83417 -0.00103 0.00000 -0.07715 -0.07715 4.75702 R13 4.68319 -0.00104 0.00000 -0.06607 -0.06610 4.61709 R14 4.83399 -0.00102 0.00000 -0.07706 -0.07706 4.75693 R15 5.33934 -0.00033 0.00000 -0.03820 -0.03813 5.30121 R16 4.68307 -0.00102 0.00000 -0.06600 -0.06603 4.61704 R17 2.02873 0.00041 0.00000 0.00078 0.00077 2.02950 R18 2.03149 0.00038 0.00000 0.00102 0.00102 2.03251 R19 4.83468 -0.00104 0.00000 -0.07737 -0.07737 4.75731 R20 4.05743 -0.00240 0.00000 -0.09794 -0.09802 3.95941 R21 4.68338 -0.00105 0.00000 -0.06616 -0.06618 4.61720 R22 5.20395 -0.00119 0.00000 -0.06077 -0.06078 5.14318 R23 4.68399 -0.00106 0.00000 -0.06646 -0.06648 4.61750 R24 5.33982 -0.00033 0.00000 -0.03840 -0.03833 5.30149 R25 4.83445 -0.00103 0.00000 -0.07725 -0.07724 4.75720 R26 2.03151 0.00038 0.00000 0.00101 0.00101 2.03251 R27 2.02875 0.00039 0.00000 0.00077 0.00076 2.02951 R28 2.61449 0.00076 0.00000 0.00377 0.00374 2.61823 R29 2.03326 0.00001 0.00000 -0.00007 -0.00007 2.03319 R30 2.61418 0.00082 0.00000 0.00393 0.00390 2.61808 R31 2.03151 0.00037 0.00000 0.00101 0.00100 2.03252 R32 2.02874 0.00038 0.00000 0.00077 0.00076 2.02950 A1 2.06163 0.00000 0.00000 0.00045 0.00039 2.06202 A2 2.06153 0.00001 0.00000 0.00050 0.00044 2.06197 A3 2.12233 -0.00009 0.00000 -0.00698 -0.00711 2.11522 A4 2.08930 -0.00034 0.00000 -0.00486 -0.00500 2.08430 A5 2.08598 -0.00024 0.00000 -0.00426 -0.00445 2.08154 A6 2.00116 -0.00003 0.00000 -0.00559 -0.00575 1.99541 A7 2.08571 -0.00022 0.00000 -0.00413 -0.00431 2.08140 A8 2.08917 -0.00034 0.00000 -0.00479 -0.00493 2.08423 A9 2.00120 -0.00004 0.00000 -0.00562 -0.00578 1.99542 A10 2.00122 -0.00004 0.00000 -0.00562 -0.00578 1.99544 A11 2.08926 -0.00035 0.00000 -0.00484 -0.00498 2.08428 A12 2.08574 -0.00023 0.00000 -0.00414 -0.00433 2.08141 A13 2.06153 0.00001 0.00000 0.00051 0.00045 2.06198 A14 2.12232 -0.00009 0.00000 -0.00697 -0.00711 2.11521 A15 2.06167 -0.00001 0.00000 0.00043 0.00037 2.06204 A16 2.08926 -0.00034 0.00000 -0.00484 -0.00498 2.08428 A17 2.08586 -0.00023 0.00000 -0.00420 -0.00439 2.08147 A18 2.00116 -0.00003 0.00000 -0.00559 -0.00576 1.99540 D1 -0.27205 -0.00068 0.00000 -0.01821 -0.01815 -0.29020 D2 -2.90836 0.00066 0.00000 0.01576 0.01570 -2.89266 D3 -3.11656 -0.00034 0.00000 0.00482 0.00483 -3.11173 D4 0.53031 0.00100 0.00000 0.03878 0.03868 0.56899 D5 2.90795 -0.00067 0.00000 -0.01554 -0.01548 2.89246 D6 0.27243 0.00067 0.00000 0.01800 0.01793 0.29036 D7 -0.53071 -0.00101 0.00000 -0.03857 -0.03847 -0.56918 D8 3.11696 0.00033 0.00000 -0.00504 -0.00505 3.11190 D9 0.27230 0.00068 0.00000 0.01806 0.01800 0.29030 D10 3.11693 0.00034 0.00000 -0.00502 -0.00503 3.11190 D11 2.90814 -0.00068 0.00000 -0.01563 -0.01558 2.89256 D12 -0.53041 -0.00102 0.00000 -0.03872 -0.03861 -0.56903 D13 -3.11676 -0.00034 0.00000 0.00492 0.00493 -3.11183 D14 0.53047 0.00100 0.00000 0.03870 0.03859 0.56907 D15 -0.27215 -0.00068 0.00000 -0.01815 -0.01809 -0.29024 D16 -2.90810 0.00065 0.00000 0.01563 0.01557 -2.89253 Item Value Threshold Converged? Maximum Force 0.002396 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.048352 0.001800 NO RMS Displacement 0.016651 0.001200 NO Predicted change in Energy=-1.401844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002567 -0.019972 -0.005450 2 1 0 0.002082 -0.015499 1.070457 3 6 0 1.224114 -0.051660 -0.658278 4 1 0 2.119287 0.197496 -0.116598 5 1 0 1.264632 0.173920 -1.707490 6 6 0 -1.169068 -0.367879 -0.658034 7 1 0 -1.266969 -0.160381 -1.707206 8 1 0 -2.098090 -0.359577 -0.116121 9 1 0 -1.791471 -2.681853 -1.429880 10 6 0 -0.896339 -2.432492 -0.888228 11 1 0 -0.936740 -2.658074 0.161005 12 6 0 0.325304 -2.464179 -1.541079 13 1 0 0.325759 -2.468766 -2.616987 14 6 0 1.496842 -2.116220 -0.888519 15 1 0 2.425897 -2.124437 -1.430388 16 1 0 1.594752 -2.323539 0.160688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075917 0.000000 3 C 1.385411 2.117355 0.000000 4 H 2.130762 2.436601 1.075561 0.000000 5 H 2.127755 3.057271 1.073953 1.806081 0.000000 6 C 1.385509 2.117415 2.413983 3.380249 2.705144 7 H 2.127771 3.057269 2.705100 3.758303 2.553578 8 H 2.130807 2.436613 3.380204 4.254009 3.758320 9 H 3.511863 4.071605 4.075174 5.030844 4.191929 10 C 2.721687 3.238126 3.196492 4.075077 3.483442 11 H 2.805279 2.948168 3.483376 4.191736 4.044441 12 C 2.904559 3.594528 2.721663 3.511700 2.805280 13 H 3.594603 4.440780 3.238207 4.071565 2.948297 14 C 2.721566 3.238043 2.095186 2.517257 2.443231 15 H 3.511659 4.071453 2.517309 2.685411 2.589935 16 H 2.805187 2.948105 2.443259 2.589912 3.136299 6 7 8 9 10 6 C 0.000000 7 H 1.073965 0.000000 8 H 1.075555 1.806098 0.000000 9 H 2.517460 2.590335 2.685692 0.000000 10 C 2.095231 2.443477 2.517404 1.075560 0.000000 11 H 2.443316 3.136516 2.590100 1.806114 1.073969 12 C 2.721652 2.805427 3.511793 2.130842 1.385508 13 H 3.238168 2.948412 4.071615 2.436656 2.117415 14 C 3.196388 3.483419 4.075037 3.380239 2.413990 15 H 4.075021 4.191826 5.030754 4.254046 3.380250 16 H 3.483333 4.044469 4.191759 3.758298 2.705112 11 12 13 14 15 11 H 0.000000 12 C 2.127779 0.000000 13 H 3.057283 1.075918 0.000000 14 C 2.705075 1.385428 2.117387 0.000000 15 H 3.758275 2.130767 2.436628 1.075562 0.000000 16 H 2.553501 2.127743 3.057272 1.073966 1.806092 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 1.423086 0.000294 0.289673 2 1 0 1.802544 0.000405 1.296454 3 6 0 1.016331 -1.206750 -0.255267 4 1 0 1.327111 -2.126710 0.207249 5 1 0 0.855037 -1.276630 -1.314736 6 6 0 1.015732 1.207233 -0.255300 7 1 0 0.854608 1.276949 -1.314819 8 1 0 1.326244 2.127300 0.207171 9 1 0 -1.327300 2.126734 -0.207130 10 6 0 -1.016334 1.206789 0.255287 11 1 0 -0.855050 1.276552 1.314782 12 6 0 -1.423109 -0.000352 -0.289670 13 1 0 -1.802670 -0.000418 -1.296414 14 6 0 -1.015704 -1.207201 0.255259 15 1 0 -1.326126 -2.127312 -0.207200 16 1 0 -0.854401 -1.276949 1.314749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5780004 3.8750821 2.4123048 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0409633818 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) = -231.618534017 A.U. after 11 cycles Convg = 0.4570D-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 -0.000034490 -0.000123127 0.000145149 2 1 0.000003216 -0.000014074 0.000011373 3 6 0.000860807 -0.004896719 -0.000678121 4 1 -0.000110650 -0.000281454 -0.000158513 5 1 0.000029525 -0.000262419 0.000181483 6 6 0.000496590 -0.004951607 -0.000663222 7 1 0.000034359 -0.000276519 0.000186080 8 1 0.000175059 -0.000249801 -0.000158757 9 1 0.000109642 0.000287826 0.000158972 10 6 -0.000803967 0.004928650 0.000671582 11 1 -0.000038014 0.000265026 -0.000192373 12 6 -0.000056766 0.000112639 -0.000142027 13 1 0.000000615 0.000016226 -0.000010392 14 6 -0.000448911 0.004929614 0.000679325 15 1 -0.000179833 0.000247541 0.000159287 16 1 -0.000037181 0.000268200 -0.000189844 ------------------------------------------------------------------- Cartesian Forces: Max 0.004951607 RMS 0.001455720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001489954 RMS 0.000479470 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 --- -0.04070 0.00634 0.00957 0.01018 0.01188 Eigenvalues --- 0.01600 0.02185 0.02264 0.02537 0.02776 Eigenvalues --- 0.02885 0.03081 0.03643 0.03671 0.03779 Eigenvalues --- 0.04136 0.08741 0.11204 0.11962 0.12368 Eigenvalues --- 0.12418 0.12443 0.13187 0.13195 0.15946 Eigenvalues --- 0.15955 0.17933 0.21645 0.32384 0.36052 Eigenvalues --- 0.36450 0.36988 0.37110 0.38090 0.38806 Eigenvalues --- 0.39049 0.39451 0.39929 0.40514 0.49159 Eigenvalues --- 0.52071 0.525091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.12643 -0.12669 0.14110 -0.04829 R6 R7 R8 R9 R10 1 -0.14122 0.04829 0.01209 0.00884 -0.14121 R11 R12 R13 R14 R15 1 -0.37724 -0.20733 -0.10094 -0.20737 0.04831 R16 R17 R18 R19 R20 1 -0.10093 -0.00889 -0.01211 0.20735 0.37730 R21 R22 R23 R24 R25 1 0.10098 0.14103 0.10110 -0.04828 0.20721 R26 R27 R28 R29 R30 1 -0.01211 -0.00888 -0.12667 0.00000 0.12647 R31 R32 A1 A2 A3 1 0.01210 0.00886 -0.01958 0.01956 0.00000 A4 A5 A6 A7 A8 1 -0.05539 -0.06132 -0.01759 0.06138 0.05544 A9 A10 A11 A12 A13 1 0.01761 0.01759 0.05543 0.06139 0.01955 A14 A15 A16 A17 A18 1 0.00003 -0.01958 -0.05542 -0.06134 -0.01760 D1 D2 D3 D4 D5 1 -0.16000 0.11856 -0.16342 0.11515 0.11858 D6 D7 D8 D9 D10 1 -0.15999 0.11506 -0.16352 -0.16002 -0.16347 D11 D12 D13 D14 D15 1 0.11858 0.11514 -0.16344 0.11512 -0.15995 D16 1 0.11861 RFO step: Lambda0=1.262823179D-12 Lambda=-1.49604936D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.01693221 RMS(Int)= 0.00012854 Iteration 2 RMS(Cart)= 0.00009942 RMS(Int)= 0.00007909 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03319 0.00001 0.00000 -0.00008 -0.00008 2.03311 R2 2.61805 0.00063 0.00000 0.00438 0.00434 2.62239 R3 2.61823 0.00059 0.00000 0.00425 0.00421 2.62244 R4 5.14324 -0.00069 0.00000 -0.05933 -0.05933 5.08391 R5 5.30121 -0.00022 0.00000 -0.03854 -0.03846 5.26275 R6 5.14302 -0.00067 0.00000 -0.05917 -0.05918 5.08384 R7 5.30104 -0.00021 0.00000 -0.03841 -0.03833 5.26270 R8 2.03252 0.00018 0.00000 0.00068 0.00068 2.03319 R9 2.02948 0.00018 0.00000 0.00048 0.00047 2.02994 R10 5.14320 -0.00068 0.00000 -0.05931 -0.05931 5.08389 R11 3.95933 -0.00149 0.00000 -0.09713 -0.09722 3.86211 R12 4.75702 -0.00073 0.00000 -0.07865 -0.07865 4.67838 R13 4.61709 -0.00068 0.00000 -0.06700 -0.06703 4.55006 R14 4.75693 -0.00073 0.00000 -0.07858 -0.07857 4.67835 R15 5.30121 -0.00022 0.00000 -0.03854 -0.03846 5.26275 R16 4.61704 -0.00068 0.00000 -0.06696 -0.06699 4.55005 R17 2.02950 0.00018 0.00000 0.00046 0.00045 2.02995 R18 2.03251 0.00019 0.00000 0.00069 0.00068 2.03319 R19 4.75731 -0.00074 0.00000 -0.07885 -0.07885 4.67846 R20 3.95941 -0.00149 0.00000 -0.09718 -0.09727 3.86215 R21 4.61720 -0.00069 0.00000 -0.06707 -0.06710 4.55009 R22 5.14318 -0.00068 0.00000 -0.05928 -0.05928 5.08389 R23 4.61750 -0.00070 0.00000 -0.06730 -0.06733 4.55017 R24 5.30149 -0.00022 0.00000 -0.03874 -0.03866 5.26283 R25 4.75720 -0.00073 0.00000 -0.07877 -0.07877 4.67844 R26 2.03251 0.00018 0.00000 0.00068 0.00068 2.03319 R27 2.02951 0.00017 0.00000 0.00045 0.00045 2.02996 R28 2.61823 0.00059 0.00000 0.00425 0.00421 2.62244 R29 2.03319 0.00001 0.00000 -0.00008 -0.00008 2.03311 R30 2.61808 0.00062 0.00000 0.00436 0.00432 2.62240 R31 2.03252 0.00018 0.00000 0.00068 0.00067 2.03319 R32 2.02950 0.00017 0.00000 0.00046 0.00045 2.02995 A1 2.06202 0.00002 0.00000 0.00057 0.00051 2.06253 A2 2.06197 0.00002 0.00000 0.00060 0.00054 2.06252 A3 2.11522 -0.00010 0.00000 -0.00781 -0.00795 2.10727 A4 2.08430 -0.00020 0.00000 -0.00461 -0.00473 2.07957 A5 2.08154 -0.00013 0.00000 -0.00435 -0.00452 2.07702 A6 1.99541 -0.00005 0.00000 -0.00569 -0.00584 1.98957 A7 2.08140 -0.00013 0.00000 -0.00426 -0.00442 2.07698 A8 2.08423 -0.00019 0.00000 -0.00456 -0.00468 2.07955 A9 1.99542 -0.00005 0.00000 -0.00571 -0.00585 1.98958 A10 1.99544 -0.00005 0.00000 -0.00572 -0.00586 1.98958 A11 2.08428 -0.00020 0.00000 -0.00460 -0.00472 2.07957 A12 2.08141 -0.00013 0.00000 -0.00426 -0.00443 2.07698 A13 2.06198 0.00002 0.00000 0.00060 0.00054 2.06252 A14 2.11521 -0.00010 0.00000 -0.00780 -0.00794 2.10727 A15 2.06204 0.00002 0.00000 0.00055 0.00049 2.06254 A16 2.08428 -0.00020 0.00000 -0.00460 -0.00471 2.07956 A17 2.08147 -0.00013 0.00000 -0.00431 -0.00447 2.07700 A18 1.99540 -0.00005 0.00000 -0.00569 -0.00583 1.98957 D1 -0.29020 -0.00040 0.00000 -0.01700 -0.01694 -0.30713 D2 -2.89266 0.00038 0.00000 0.01453 0.01448 -2.87818 D3 -3.11173 -0.00020 0.00000 0.00630 0.00631 -3.10542 D4 0.56899 0.00057 0.00000 0.03783 0.03772 0.60672 D5 2.89246 -0.00038 0.00000 -0.01438 -0.01433 2.87813 D6 0.29036 0.00039 0.00000 0.01687 0.01681 0.30717 D7 -0.56918 -0.00058 0.00000 -0.03768 -0.03758 -0.60676 D8 3.11190 0.00020 0.00000 -0.00643 -0.00644 3.10546 D9 0.29030 0.00040 0.00000 0.01691 0.01685 0.30715 D10 3.11190 0.00020 0.00000 -0.00643 -0.00643 3.10546 D11 2.89256 -0.00038 0.00000 -0.01445 -0.01440 2.87816 D12 -0.56903 -0.00058 0.00000 -0.03779 -0.03769 -0.60672 D13 -3.11183 -0.00020 0.00000 0.00637 0.00638 -3.10545 D14 0.56907 0.00057 0.00000 0.03777 0.03766 0.60673 D15 -0.29024 -0.00040 0.00000 -0.01696 -0.01690 -0.30714 D16 -2.89253 0.00037 0.00000 0.01444 0.01439 -2.87814 Item Value Threshold Converged? Maximum Force 0.001490 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.047987 0.001800 NO RMS Displacement 0.016955 0.001200 NO Predicted change in Energy=-7.485504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003780 -0.029319 -0.007748 2 1 0 0.003057 -0.022909 1.068107 3 6 0 1.226723 -0.077048 -0.661865 4 1 0 2.120854 0.178373 -0.120671 5 1 0 1.267038 0.160076 -1.708791 6 6 0 -1.164983 -0.393045 -0.661590 7 1 0 -1.265725 -0.174505 -1.708494 8 1 0 -2.094637 -0.378545 -0.120175 9 1 0 -1.793038 -2.662569 -1.425837 10 6 0 -0.898916 -2.407098 -0.884652 11 1 0 -0.939196 -2.644219 0.162282 12 6 0 0.324056 -2.454823 -1.538772 13 1 0 0.324777 -2.461263 -2.614626 14 6 0 1.492788 -2.091081 -0.884930 15 1 0 2.422454 -2.105562 -1.426329 16 1 0 1.593528 -2.309576 0.161983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.387708 2.119691 0.000000 4 H 2.130232 2.436960 1.075919 0.000000 5 H 2.127260 3.056516 1.074201 1.803181 0.000000 6 C 1.387737 2.119709 2.412490 3.378733 2.705050 7 H 2.127266 3.056518 2.705038 3.756943 2.554767 8 H 2.130247 2.436967 3.378721 4.252120 3.756949 9 H 3.489060 4.051359 4.048151 5.009287 4.172702 10 C 2.690289 3.211102 3.161820 4.048128 3.458459 11 H 2.784927 2.929099 3.458438 4.172648 4.028951 12 C 2.886118 3.579533 2.690276 3.489013 2.784926 13 H 3.579554 4.428498 3.211116 4.051343 2.929131 14 C 2.690252 3.211072 2.043741 2.475677 2.407782 15 H 3.489003 4.051312 2.475692 2.648030 2.558884 16 H 2.784902 2.929079 2.407791 2.558878 3.115377 6 7 8 9 10 6 C 0.000000 7 H 1.074205 0.000000 8 H 1.075917 1.803187 0.000000 9 H 2.475735 2.558987 2.648109 0.000000 10 C 2.043760 2.407849 2.475722 1.075918 0.000000 11 H 2.407806 3.115431 2.558926 1.803193 1.074206 12 C 2.690281 2.784970 3.489043 2.130258 1.387736 13 H 3.211115 2.929169 4.051366 2.436982 2.119710 14 C 3.161795 3.458455 4.048116 3.378731 2.412491 15 H 4.048116 4.172681 5.009265 4.252132 3.378733 16 H 3.458431 4.028963 4.172656 3.756940 2.705038 11 12 13 14 15 11 H 0.000000 12 C 2.127266 0.000000 13 H 3.056521 1.075874 0.000000 14 C 2.705025 1.387714 2.119701 0.000000 15 H 3.756930 2.130234 2.436970 1.075919 0.000000 16 H 2.554736 2.127257 3.056517 1.074205 1.803184 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 1.415345 0.000101 0.281442 2 1 0 1.803262 0.000135 1.284949 3 6 0 0.989314 -1.206164 -0.256291 4 1 0 1.308770 -2.125959 0.201449 5 1 0 0.832537 -1.277325 -1.316604 6 6 0 0.989117 1.206327 -0.256296 7 1 0 0.832380 1.277442 -1.316623 8 1 0 1.308466 2.126161 0.201435 9 1 0 -1.308820 2.125967 -0.201420 10 6 0 -0.989319 1.206175 0.256294 11 1 0 -0.832542 1.277302 1.316615 12 6 0 -1.415351 -0.000120 -0.281443 13 1 0 -1.803297 -0.000147 -1.284939 14 6 0 -0.989105 -1.206316 0.256289 15 1 0 -1.308433 -2.126165 -0.201434 16 1 0 -0.832324 -1.277434 1.316608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877902 3.9846193 2.4538025 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 231.2471802653 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) = -231.619242164 A.U. after 10 cycles Convg = 0.8053D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028246 0.000090714 0.000300516 2 1 0.000001056 -0.000006069 0.000011188 3 6 0.000512855 -0.001627750 -0.000360432 4 1 -0.000077101 -0.000096373 -0.000090162 5 1 0.000024607 -0.000071998 0.000106746 6 6 -0.000054707 -0.001703742 -0.000356261 7 1 -0.000006521 -0.000080327 0.000108934 8 1 0.000098220 -0.000074814 -0.000090179 9 1 0.000077107 0.000097984 0.000090317 10 6 -0.000494668 0.001636060 0.000358639 11 1 -0.000027334 0.000072762 -0.000110715 12 6 -0.000001043 -0.000094103 -0.000299281 13 1 -0.000000162 0.000006732 -0.000010911 14 6 0.000069703 0.001698598 0.000360615 15 1 -0.000099534 0.000074312 0.000090389 16 1 0.000005769 0.000078013 -0.000109402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703742 RMS 0.000510502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000536359 RMS 0.000183264 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 --- -0.04067 0.00750 0.00957 0.01018 0.01188 Eigenvalues --- 0.01598 0.02184 0.02264 0.02536 0.02774 Eigenvalues --- 0.02883 0.03080 0.03643 0.03667 0.03777 Eigenvalues --- 0.04136 0.08733 0.11192 0.11943 0.12362 Eigenvalues --- 0.12405 0.12436 0.13163 0.13187 0.15935 Eigenvalues --- 0.15946 0.17929 0.21645 0.32375 0.36045 Eigenvalues --- 0.36435 0.36991 0.37092 0.38083 0.38804 Eigenvalues --- 0.39049 0.39448 0.39919 0.40510 0.49152 Eigenvalues --- 0.52118 0.524961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.12648 -0.12674 0.14139 -0.04825 R6 R7 R8 R9 R10 1 -0.14152 0.04824 0.01184 0.00880 -0.14150 R11 R12 R13 R14 R15 1 -0.37811 -0.20694 -0.10092 -0.20698 0.04826 R16 R17 R18 R19 R20 1 -0.10091 -0.00885 -0.01185 0.20694 0.37814 R21 R22 R23 R24 R25 1 0.10095 0.14131 0.10106 -0.04824 0.20679 R26 R27 R28 R29 R30 1 -0.01186 -0.00885 -0.12672 0.00000 0.12652 R31 R32 A1 A2 A3 1 0.01184 0.00883 -0.01949 0.01947 0.00000 A4 A5 A6 A7 A8 1 -0.05787 -0.06402 -0.02066 0.06405 0.05789 A9 A10 A11 A12 A13 1 0.02065 0.02064 0.05789 0.06407 0.01947 A14 A15 A16 A17 A18 1 0.00003 -0.01949 -0.05789 -0.06402 -0.02066 D1 D2 D3 D4 D5 1 -0.15889 0.11799 -0.16256 0.11432 0.11801 D6 D7 D8 D9 D10 1 -0.15888 0.11422 -0.16267 -0.15890 -0.16261 D11 D12 D13 D14 D15 1 0.11801 0.11430 -0.16258 0.11429 -0.15883 D16 1 0.11804 RFO step: Lambda0=8.214821184D-12 Lambda=-1.72268526D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00818647 RMS(Int)= 0.00003454 Iteration 2 RMS(Cart)= 0.00002690 RMS(Int)= 0.00002139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00001 0.00000 -0.00005 -0.00005 2.03306 R2 2.62239 0.00041 0.00000 0.00282 0.00281 2.62520 R3 2.62244 0.00039 0.00000 0.00277 0.00276 2.62520 R4 5.08391 -0.00018 0.00000 -0.02818 -0.02818 5.05573 R5 5.26275 -0.00004 0.00000 -0.01740 -0.01738 5.24537 R6 5.08384 -0.00017 0.00000 -0.02811 -0.02811 5.05572 R7 5.26270 -0.00003 0.00000 -0.01735 -0.01733 5.24537 R8 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R9 2.02994 0.00001 0.00000 0.00008 0.00008 2.03003 R10 5.08389 -0.00017 0.00000 -0.02816 -0.02816 5.05572 R11 3.86211 -0.00054 0.00000 -0.04776 -0.04778 3.81433 R12 4.67838 -0.00028 0.00000 -0.03848 -0.03848 4.63990 R13 4.55006 -0.00023 0.00000 -0.03229 -0.03230 4.51776 R14 4.67835 -0.00028 0.00000 -0.03845 -0.03845 4.63990 R15 5.26275 -0.00003 0.00000 -0.01740 -0.01738 5.24537 R16 4.55005 -0.00022 0.00000 -0.03228 -0.03229 4.51776 R17 2.02995 0.00001 0.00000 0.00008 0.00007 2.03003 R18 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R19 4.67846 -0.00028 0.00000 -0.03856 -0.03856 4.63990 R20 3.86215 -0.00054 0.00000 -0.04779 -0.04781 3.81434 R21 4.55009 -0.00023 0.00000 -0.03232 -0.03233 4.51776 R22 5.08389 -0.00018 0.00000 -0.02817 -0.02817 5.05573 R23 4.55017 -0.00023 0.00000 -0.03241 -0.03242 4.51776 R24 5.26283 -0.00004 0.00000 -0.01749 -0.01746 5.24537 R25 4.67844 -0.00028 0.00000 -0.03854 -0.03854 4.63990 R26 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R27 2.02996 0.00001 0.00000 0.00007 0.00007 2.03003 R28 2.62244 0.00039 0.00000 0.00277 0.00276 2.62520 R29 2.03311 0.00001 0.00000 -0.00005 -0.00005 2.03306 R30 2.62240 0.00040 0.00000 0.00281 0.00280 2.62520 R31 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R32 2.02995 0.00001 0.00000 0.00008 0.00007 2.03003 A1 2.06253 0.00002 0.00000 0.00031 0.00030 2.06283 A2 2.06252 0.00002 0.00000 0.00033 0.00031 2.06283 A3 2.10727 -0.00005 0.00000 -0.00433 -0.00437 2.10290 A4 2.07957 -0.00008 0.00000 -0.00254 -0.00257 2.07700 A5 2.07702 -0.00005 0.00000 -0.00237 -0.00241 2.07461 A6 1.98957 -0.00002 0.00000 -0.00312 -0.00316 1.98641 A7 2.07698 -0.00004 0.00000 -0.00233 -0.00237 2.07461 A8 2.07955 -0.00007 0.00000 -0.00252 -0.00255 2.07700 A9 1.98958 -0.00003 0.00000 -0.00313 -0.00316 1.98641 A10 1.98958 -0.00002 0.00000 -0.00313 -0.00317 1.98641 A11 2.07957 -0.00008 0.00000 -0.00254 -0.00257 2.07700 A12 2.07698 -0.00004 0.00000 -0.00233 -0.00237 2.07461 A13 2.06252 0.00002 0.00000 0.00032 0.00031 2.06283 A14 2.10727 -0.00005 0.00000 -0.00433 -0.00437 2.10290 A15 2.06254 0.00002 0.00000 0.00031 0.00029 2.06283 A16 2.07956 -0.00008 0.00000 -0.00253 -0.00257 2.07700 A17 2.07700 -0.00004 0.00000 -0.00235 -0.00239 2.07461 A18 1.98957 -0.00002 0.00000 -0.00312 -0.00316 1.98641 D1 -0.30713 -0.00014 0.00000 -0.00879 -0.00877 -0.31591 D2 -2.87818 0.00013 0.00000 0.00743 0.00741 -2.87077 D3 -3.10542 -0.00012 0.00000 0.00317 0.00317 -3.10226 D4 0.60672 0.00016 0.00000 0.01938 0.01935 0.62607 D5 2.87813 -0.00014 0.00000 -0.00737 -0.00736 2.87077 D6 0.30717 0.00014 0.00000 0.00875 0.00873 0.31590 D7 -0.60676 -0.00016 0.00000 -0.01933 -0.01930 -0.62606 D8 3.10546 0.00012 0.00000 -0.00321 -0.00321 3.10225 D9 0.30715 0.00014 0.00000 0.00877 0.00875 0.31590 D10 3.10546 0.00012 0.00000 -0.00321 -0.00321 3.10225 D11 2.87816 -0.00014 0.00000 -0.00740 -0.00739 2.87077 D12 -0.60672 -0.00017 0.00000 -0.01938 -0.01935 -0.62607 D13 -3.10545 -0.00012 0.00000 0.00320 0.00320 -3.10226 D14 0.60673 0.00016 0.00000 0.01936 0.01933 0.62607 D15 -0.30714 -0.00014 0.00000 -0.00878 -0.00876 -0.31591 D16 -2.87814 0.00013 0.00000 0.00739 0.00738 -2.87077 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.023541 0.001800 NO RMS Displacement 0.008192 0.001200 NO Predicted change in Energy=-8.797021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004320 -0.033476 -0.008699 2 1 0 0.003483 -0.026178 1.067124 3 6 0 1.228146 -0.089500 -0.663659 4 1 0 2.121657 0.169113 -0.122777 5 1 0 1.268392 0.153656 -1.709248 6 6 0 -1.163115 -0.405432 -0.663378 7 1 0 -1.265369 -0.181108 -1.708951 8 1 0 -2.093006 -0.387731 -0.122282 9 1 0 -1.793838 -2.653250 -1.423736 10 6 0 -0.900326 -2.394640 -0.882855 11 1 0 -0.940571 -2.637794 0.162735 12 6 0 0.323500 -2.450663 -1.537815 13 1 0 0.324338 -2.457958 -2.613639 14 6 0 1.490935 -2.078706 -0.883135 15 1 0 2.420826 -2.096410 -1.424230 16 1 0 1.593189 -2.303035 0.162437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389194 2.121184 0.000000 4 H 2.130064 2.437348 1.076009 0.000000 5 H 2.127149 3.056236 1.074244 1.801441 0.000000 6 C 1.389194 2.121184 2.412041 3.378177 2.705300 7 H 2.127149 3.056237 2.705300 3.756401 2.555780 8 H 2.130065 2.437351 3.378178 4.251290 3.756402 9 H 3.478350 4.041813 4.035210 4.998933 4.163831 10 C 2.675375 3.198266 3.145173 4.035211 3.446749 11 H 2.775731 2.920564 3.446747 4.163831 4.021943 12 C 2.877997 3.572988 2.675373 3.478351 2.775731 13 H 3.572987 4.423180 3.198263 4.041812 2.920563 14 C 2.675374 3.198264 2.018457 2.455330 2.390696 15 H 3.478351 4.041813 2.455329 2.629805 2.544039 16 H 2.775732 2.920565 2.390696 2.544040 3.105484 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076009 1.801442 0.000000 9 H 2.455329 2.544034 2.629802 0.000000 10 C 2.018459 2.390694 2.455330 1.076009 0.000000 11 H 2.390696 3.105480 2.544038 1.801442 1.074244 12 C 2.675375 2.775729 3.478351 2.130065 1.389194 13 H 3.198265 2.920561 4.041813 2.437351 2.121185 14 C 3.145174 3.446747 4.035211 3.378177 2.412041 15 H 4.035212 4.163830 4.998933 4.251290 3.378177 16 H 3.446749 4.021943 4.163831 3.756401 2.705299 11 12 13 14 15 11 H 0.000000 12 C 2.127149 0.000000 13 H 3.056237 1.075849 0.000000 14 C 2.705299 1.389195 2.121184 0.000000 15 H 3.756400 2.130064 2.437349 1.076009 0.000000 16 H 2.555778 2.127149 3.056237 1.074244 1.801441 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 1.412027 -0.000004 0.277303 2 1 0 1.804135 -0.000005 1.279152 3 6 0 0.976007 -1.206023 -0.256800 4 1 0 1.299842 -2.125647 0.198411 5 1 0 0.821738 -1.277892 -1.317477 6 6 0 0.976015 1.206018 -0.256800 7 1 0 0.821742 1.277888 -1.317476 8 1 0 1.299851 2.125642 0.198412 9 1 0 -1.299839 2.125648 -0.198412 10 6 0 -0.976008 1.206023 0.256800 11 1 0 -0.821738 1.277891 1.317477 12 6 0 -1.412026 0.000003 -0.277303 13 1 0 -1.804133 0.000004 -1.279153 14 6 0 -0.976014 -1.206018 0.256800 15 1 0 -1.299852 -2.125641 -0.198411 16 1 0 -0.821745 -1.277887 1.317478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918401 4.0386526 2.4736867 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 231.8246478754 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) = -231.619321684 A.U. after 9 cycles Convg = 0.9125D-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 -0.000012046 0.000085454 0.000151985 2 1 -0.000000363 0.000002213 0.000004526 3 6 0.000113515 0.000125444 -0.000052686 4 1 -0.000006828 0.000028902 -0.000006618 5 1 0.000008269 0.000034708 -0.000000099 6 6 -0.000141400 0.000091929 -0.000052543 7 1 -0.000017057 0.000031653 0.000000134 8 1 -0.000000884 0.000029926 -0.000006556 9 1 0.000006875 -0.000029125 0.000006553 10 6 -0.000112706 -0.000125773 0.000052551 11 1 -0.000008319 -0.000034776 -0.000000124 12 6 0.000010770 -0.000085700 -0.000151805 13 1 0.000000247 -0.000002218 -0.000004526 14 6 0.000142051 -0.000091459 0.000052582 15 1 0.000000883 -0.000029766 0.000006608 16 1 0.000016994 -0.000031411 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151985 RMS 0.000063763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115539 RMS 0.000034802 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 --- -0.04066 0.00847 0.00957 0.01018 0.01188 Eigenvalues --- 0.01597 0.02184 0.02264 0.02535 0.02774 Eigenvalues --- 0.02881 0.03079 0.03643 0.03664 0.03776 Eigenvalues --- 0.04136 0.08728 0.11184 0.11931 0.12359 Eigenvalues --- 0.12397 0.12431 0.13147 0.13182 0.15929 Eigenvalues --- 0.15940 0.17926 0.21644 0.32369 0.36040 Eigenvalues --- 0.36425 0.36994 0.37081 0.38078 0.38802 Eigenvalues --- 0.39049 0.39445 0.39912 0.40507 0.49147 Eigenvalues --- 0.52169 0.524881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.12651 -0.12676 0.14155 -0.04823 R6 R7 R8 R9 R10 1 -0.14169 0.04820 0.01170 0.00879 -0.14168 R11 R12 R13 R14 R15 1 -0.37853 -0.20673 -0.10093 -0.20678 0.04823 R16 R17 R18 R19 R20 1 -0.10091 -0.00883 -0.01172 0.20672 0.37854 R21 R22 R23 R24 R25 1 0.10094 0.14147 0.10105 -0.04821 0.20657 R26 R27 R28 R29 R30 1 -0.01172 -0.00883 -0.12675 0.00000 0.12655 R31 R32 A1 A2 A3 1 0.01171 0.00881 -0.01944 0.01942 0.00000 A4 A5 A6 A7 A8 1 -0.05915 -0.06541 -0.02226 0.06543 0.05916 A9 A10 A11 A12 A13 1 0.02224 0.02223 0.05916 0.06546 0.01942 A14 A15 A16 A17 A18 1 0.00003 -0.01944 -0.05916 -0.06541 -0.02225 D1 D2 D3 D4 D5 1 -0.15829 0.11768 -0.16210 0.11388 0.11771 D6 D7 D8 D9 D10 1 -0.15829 0.11378 -0.16221 -0.15830 -0.16215 D11 D12 D13 D14 D15 1 0.11771 0.11386 -0.16212 0.11385 -0.15824 D16 1 0.11773 RFO step: Lambda0=9.455804195D-13 Lambda=-1.61782779D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082026 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62520 0.00012 0.00000 0.00009 0.00009 2.62529 R3 2.62520 0.00011 0.00000 0.00010 0.00010 2.62529 R4 5.05573 0.00005 0.00000 0.00267 0.00267 5.05840 R5 5.24537 0.00004 0.00000 0.00223 0.00223 5.24760 R6 5.05572 0.00005 0.00000 0.00267 0.00267 5.05840 R7 5.24537 0.00004 0.00000 0.00223 0.00223 5.24760 R8 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R9 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R10 5.05572 0.00005 0.00000 0.00267 0.00267 5.05840 R11 3.81433 0.00001 0.00000 0.00387 0.00387 3.81820 R12 4.63990 0.00001 0.00000 0.00355 0.00355 4.64345 R13 4.51776 0.00002 0.00000 0.00306 0.00306 4.52082 R14 4.63990 0.00001 0.00000 0.00355 0.00355 4.64345 R15 5.24537 0.00004 0.00000 0.00223 0.00223 5.24760 R16 4.51776 0.00002 0.00000 0.00306 0.00306 4.52082 R17 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R18 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R19 4.63990 0.00001 0.00000 0.00355 0.00355 4.64345 R20 3.81434 0.00001 0.00000 0.00387 0.00387 3.81820 R21 4.51776 0.00002 0.00000 0.00306 0.00306 4.52082 R22 5.05573 0.00005 0.00000 0.00267 0.00267 5.05840 R23 4.51776 0.00002 0.00000 0.00306 0.00306 4.52082 R24 5.24537 0.00004 0.00000 0.00223 0.00223 5.24760 R25 4.63990 0.00001 0.00000 0.00355 0.00355 4.64345 R26 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R27 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R28 2.62520 0.00011 0.00000 0.00010 0.00010 2.62529 R29 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R30 2.62520 0.00012 0.00000 0.00009 0.00009 2.62529 R31 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R32 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 A1 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A2 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A3 2.10290 0.00000 0.00000 0.00027 0.00027 2.10317 A4 2.07700 0.00000 0.00000 0.00007 0.00007 2.07706 A5 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A6 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A7 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A8 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A9 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A10 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A11 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A12 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A13 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A14 2.10290 0.00000 0.00000 0.00027 0.00027 2.10317 A15 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A16 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A17 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A18 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 D1 -0.31591 0.00000 0.00000 0.00035 0.00035 -0.31556 D2 -2.87077 0.00000 0.00000 -0.00027 -0.00027 -2.87104 D3 -3.10226 -0.00003 0.00000 -0.00045 -0.00045 -3.10270 D4 0.62607 -0.00003 0.00000 -0.00107 -0.00107 0.62500 D5 2.87077 0.00000 0.00000 0.00027 0.00027 2.87104 D6 0.31590 0.00000 0.00000 -0.00035 -0.00035 0.31555 D7 -0.62606 0.00003 0.00000 0.00107 0.00107 -0.62499 D8 3.10225 0.00003 0.00000 0.00045 0.00045 3.10270 D9 0.31590 0.00000 0.00000 -0.00035 -0.00035 0.31556 D10 3.10225 0.00003 0.00000 0.00045 0.00045 3.10270 D11 2.87077 0.00000 0.00000 0.00027 0.00027 2.87104 D12 -0.62607 0.00003 0.00000 0.00107 0.00107 -0.62499 D13 -3.10226 -0.00003 0.00000 -0.00045 -0.00045 -3.10270 D14 0.62607 -0.00003 0.00000 -0.00107 -0.00107 0.62500 D15 -0.31591 0.00000 0.00000 0.00035 0.00035 -0.31556 D16 -2.87077 0.00000 0.00000 -0.00027 -0.00027 -2.87104 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001983 0.001800 NO RMS Displacement 0.000820 0.001200 YES Predicted change in Energy=-8.089138D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004256 -0.032986 -0.008535 2 1 0 0.003423 -0.025729 1.067290 3 6 0 1.228149 -0.088475 -0.663522 4 1 0 2.121613 0.170160 -0.122607 5 1 0 1.268399 0.154461 -1.709154 6 6 0 -1.163384 -0.404444 -0.663240 7 1 0 -1.265586 -0.180330 -1.708856 8 1 0 -2.093235 -0.386706 -0.122112 9 1 0 -1.793793 -2.654299 -1.423906 10 6 0 -0.900329 -2.395665 -0.882992 11 1 0 -0.940579 -2.638600 0.162640 12 6 0 0.323565 -2.451153 -1.537978 13 1 0 0.324397 -2.458409 -2.613804 14 6 0 1.491203 -2.079695 -0.883273 15 1 0 2.421055 -2.097433 -1.424401 16 1 0 1.593405 -2.303810 0.162343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389245 2.121226 0.000000 4 H 2.130137 2.437407 1.075992 0.000000 5 H 2.127274 3.056349 1.074237 1.801485 0.000000 6 C 1.389245 2.121226 2.412315 3.378410 2.705527 7 H 2.127275 3.056349 2.705527 3.756613 2.556005 8 H 2.130137 2.437408 3.378411 4.251476 3.756614 9 H 3.479588 4.042948 4.036555 5.000136 4.165035 10 C 2.676789 3.199526 3.146698 4.036555 3.448052 11 H 2.776911 2.921750 3.448052 4.165035 4.022982 12 C 2.879007 3.573876 2.676788 3.479588 2.776911 13 H 3.573876 4.423958 3.199524 4.042947 2.921750 14 C 2.676788 3.199525 2.020506 2.457209 2.392315 15 H 3.479588 4.042947 2.457209 2.631789 2.545727 16 H 2.776911 2.921750 2.392315 2.545727 3.106642 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075992 1.801486 0.000000 9 H 2.457209 2.545726 2.631789 0.000000 10 C 2.020507 2.392315 2.457209 1.075992 0.000000 11 H 2.392315 3.106641 2.545727 1.801486 1.074237 12 C 2.676789 2.776911 3.479589 2.130137 1.389245 13 H 3.199526 2.921750 4.042948 2.437408 2.121226 14 C 3.146699 3.448052 4.036555 3.378411 2.412315 15 H 4.036555 4.165036 5.000136 4.251476 3.378410 16 H 3.448052 4.022982 4.165035 3.756613 2.705526 11 12 13 14 15 11 H 0.000000 12 C 2.127274 0.000000 13 H 3.056349 1.075850 0.000000 14 C 2.705526 1.389245 2.121226 0.000000 15 H 3.756613 2.130137 2.437408 1.075992 0.000000 16 H 2.556005 2.127274 3.056349 1.074237 1.801485 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 1.412468 -0.000002 0.277680 2 1 0 1.804254 -0.000003 1.279656 3 6 0 0.977079 -1.206159 -0.256758 4 1 0 1.300824 -2.125739 0.198565 5 1 0 0.822892 -1.278003 -1.317441 6 6 0 0.977083 1.206157 -0.256757 7 1 0 0.822895 1.278002 -1.317441 8 1 0 1.300829 2.125736 0.198566 9 1 0 -1.300824 2.125739 -0.198566 10 6 0 -0.977080 1.206159 0.256758 11 1 0 -0.822893 1.278003 1.317441 12 6 0 -1.412467 0.000002 -0.277680 13 1 0 -1.804254 0.000002 -1.279656 14 6 0 -0.977082 -1.206156 0.256758 15 1 0 -1.300829 -2.125736 -0.198565 16 1 0 -0.822896 -1.278001 1.317441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907911 4.0336428 2.4716599 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 231.7603283750 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) = -231.619322475 A.U. after 8 cycles Convg = 0.2068D-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 -0.000000794 0.000003019 0.000018975 2 1 -0.000000079 0.000000434 0.000000738 3 6 0.000016031 -0.000002403 -0.000004818 4 1 0.000001668 -0.000001979 -0.000001580 5 1 0.000001272 -0.000001728 -0.000003259 6 6 -0.000014468 -0.000006283 -0.000004731 7 1 -0.000000789 -0.000001958 -0.000003177 8 1 -0.000001075 -0.000002302 -0.000001553 9 1 -0.000001655 0.000001943 0.000001554 10 6 -0.000015646 0.000002242 0.000004726 11 1 -0.000001285 0.000001723 0.000003184 12 6 0.000000127 -0.000003103 -0.000018914 13 1 0.000000044 -0.000000437 -0.000000736 14 6 0.000014791 0.000006511 0.000004788 15 1 0.000001079 0.000002331 0.000001578 16 1 0.000000777 0.000001989 0.000003225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018975 RMS 0.000006370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017501 RMS 0.000004862 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 --- -0.04066 0.00888 0.00957 0.01018 0.01188 Eigenvalues --- 0.01597 0.02184 0.02264 0.02535 0.02774 Eigenvalues --- 0.02881 0.03079 0.03643 0.03665 0.03776 Eigenvalues --- 0.04135 0.08728 0.11183 0.11931 0.12359 Eigenvalues --- 0.12397 0.12431 0.13148 0.13182 0.15929 Eigenvalues --- 0.15941 0.17926 0.21642 0.32369 0.36040 Eigenvalues --- 0.36425 0.36992 0.37081 0.38079 0.38803 Eigenvalues --- 0.39049 0.39445 0.39913 0.40508 0.49147 Eigenvalues --- 0.52150 0.524881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.12651 -0.12677 0.14159 -0.04819 R6 R7 R8 R9 R10 1 -0.14164 0.04824 0.01171 0.00879 -0.14164 R11 R12 R13 R14 R15 1 -0.37844 -0.20669 -0.10088 -0.20673 0.04826 R16 R17 R18 R19 R20 1 -0.10087 -0.00883 -0.01172 0.20678 0.37857 R21 R22 R23 R24 R25 1 0.10099 0.14150 0.10110 -0.04817 0.20664 R26 R27 R28 R29 R30 1 -0.01172 -0.00883 -0.12675 0.00000 0.12655 R31 R32 A1 A2 A3 1 0.01171 0.00881 -0.01945 0.01943 0.00001 A4 A5 A6 A7 A8 1 -0.05910 -0.06535 -0.02220 0.06538 0.05911 A9 A10 A11 A12 A13 1 0.02218 0.02217 0.05911 0.06540 0.01942 A14 A15 A16 A17 A18 1 0.00004 -0.01944 -0.05911 -0.06535 -0.02219 D1 D2 D3 D4 D5 1 -0.15831 0.11770 -0.16212 0.11389 0.11773 D6 D7 D8 D9 D10 1 -0.15832 0.11382 -0.16222 -0.15834 -0.16216 D11 D12 D13 D14 D15 1 0.11773 0.11390 -0.16214 0.11386 -0.15826 D16 1 0.11775 RFO step: Lambda0=4.113029362D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R3 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R4 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05835 R5 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R6 5.05840 0.00000 0.00000 -0.00004 -0.00004 5.05835 R7 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R10 5.05840 0.00000 0.00000 -0.00004 -0.00004 5.05835 R11 3.81820 -0.00001 0.00000 -0.00012 -0.00012 3.81808 R12 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R13 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R14 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R15 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R16 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R17 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R20 3.81820 -0.00001 0.00000 -0.00013 -0.00013 3.81808 R21 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R22 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05835 R23 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R24 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R25 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R26 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R27 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R28 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R29 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R30 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R31 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R32 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A3 2.10317 0.00000 0.00000 -0.00002 -0.00002 2.10315 A4 2.07706 0.00000 0.00000 0.00001 0.00001 2.07708 A5 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A6 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A7 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A8 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A9 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A10 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A11 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A12 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A13 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A14 2.10317 0.00000 0.00000 -0.00002 -0.00002 2.10315 A15 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A16 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A17 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A18 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 -0.31556 0.00000 0.00000 0.00000 0.00000 -0.31555 D2 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87104 D3 -3.10270 0.00000 0.00000 0.00003 0.00003 -3.10268 D4 0.62500 0.00000 0.00000 0.00003 0.00003 0.62502 D5 2.87104 0.00000 0.00000 0.00000 0.00000 2.87104 D6 0.31555 0.00000 0.00000 0.00000 0.00000 0.31555 D7 -0.62499 0.00000 0.00000 -0.00003 -0.00003 -0.62502 D8 3.10270 0.00000 0.00000 -0.00003 -0.00003 3.10268 D9 0.31556 0.00000 0.00000 0.00000 0.00000 0.31555 D10 3.10270 0.00000 0.00000 -0.00003 -0.00003 3.10268 D11 2.87104 0.00000 0.00000 0.00000 0.00000 2.87104 D12 -0.62499 0.00000 0.00000 -0.00003 -0.00003 -0.62502 D13 -3.10270 0.00000 0.00000 0.00003 0.00003 -3.10268 D14 0.62500 0.00000 0.00000 0.00003 0.00003 0.62502 D15 -0.31556 0.00000 0.00000 0.00000 0.00000 -0.31555 D16 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87104 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-2.714619D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,11) 2.7769 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7769 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,12) 2.6768 -DE/DX = 0.0 ! ! R11 R(3,14) 2.0205 -DE/DX = 0.0 ! ! R12 R(3,15) 2.4572 -DE/DX = 0.0 ! ! R13 R(3,16) 2.3923 -DE/DX = 0.0 ! ! R14 R(4,14) 2.4572 -DE/DX = 0.0 ! ! R15 R(5,12) 2.7769 -DE/DX = 0.0 ! ! R16 R(5,14) 2.3923 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.4572 -DE/DX = 0.0 ! ! R20 R(6,10) 2.0205 -DE/DX = 0.0 ! ! R21 R(6,11) 2.3923 -DE/DX = 0.0 ! ! R22 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R23 R(7,10) 2.3923 -DE/DX = 0.0 ! ! R24 R(7,12) 2.7769 -DE/DX = 0.0 ! ! R25 R(8,10) 2.4572 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R28 R(10,12) 1.3892 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1908 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5028 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.007 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8744 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8194 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8744 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0071 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8194 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8194 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0071 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8744 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1908 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5028 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1908 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0071 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8744 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8194 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.08 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4985 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7719 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8096 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 164.4986 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 18.08 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -35.8096 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 177.7718 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 18.08 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 177.7718 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 164.4986 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -35.8096 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -177.7719 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 35.8096 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -18.08 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -164.4985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004256 -0.032986 -0.008535 2 1 0 0.003423 -0.025729 1.067290 3 6 0 1.228149 -0.088475 -0.663522 4 1 0 2.121613 0.170160 -0.122607 5 1 0 1.268399 0.154461 -1.709154 6 6 0 -1.163384 -0.404444 -0.663240 7 1 0 -1.265586 -0.180330 -1.708856 8 1 0 -2.093235 -0.386706 -0.122112 9 1 0 -1.793793 -2.654299 -1.423906 10 6 0 -0.900329 -2.395665 -0.882992 11 1 0 -0.940579 -2.638600 0.162640 12 6 0 0.323565 -2.451153 -1.537978 13 1 0 0.324397 -2.458409 -2.613804 14 6 0 1.491203 -2.079695 -0.883273 15 1 0 2.421055 -2.097433 -1.424401 16 1 0 1.593405 -2.303810 0.162343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389245 2.121226 0.000000 4 H 2.130137 2.437407 1.075992 0.000000 5 H 2.127274 3.056349 1.074237 1.801485 0.000000 6 C 1.389245 2.121226 2.412315 3.378410 2.705527 7 H 2.127275 3.056349 2.705527 3.756613 2.556005 8 H 2.130137 2.437408 3.378411 4.251476 3.756614 9 H 3.479588 4.042948 4.036555 5.000136 4.165035 10 C 2.676789 3.199526 3.146698 4.036555 3.448052 11 H 2.776911 2.921750 3.448052 4.165035 4.022982 12 C 2.879007 3.573876 2.676788 3.479588 2.776911 13 H 3.573876 4.423958 3.199524 4.042947 2.921750 14 C 2.676788 3.199525 2.020506 2.457209 2.392315 15 H 3.479588 4.042947 2.457209 2.631789 2.545727 16 H 2.776911 2.921750 2.392315 2.545727 3.106642 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075992 1.801486 0.000000 9 H 2.457209 2.545726 2.631789 0.000000 10 C 2.020507 2.392315 2.457209 1.075992 0.000000 11 H 2.392315 3.106641 2.545727 1.801486 1.074237 12 C 2.676789 2.776911 3.479589 2.130137 1.389245 13 H 3.199526 2.921750 4.042948 2.437408 2.121226 14 C 3.146699 3.448052 4.036555 3.378411 2.412315 15 H 4.036555 4.165036 5.000136 4.251476 3.378410 16 H 3.448052 4.022982 4.165035 3.756613 2.705526 11 12 13 14 15 11 H 0.000000 12 C 2.127274 0.000000 13 H 3.056349 1.075850 0.000000 14 C 2.705526 1.389245 2.121226 0.000000 15 H 3.756613 2.130137 2.437408 1.075992 0.000000 16 H 2.556005 2.127274 3.056349 1.074237 1.801485 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 1.412468 -0.000002 0.277680 2 1 0 1.804254 -0.000003 1.279656 3 6 0 0.977079 -1.206159 -0.256758 4 1 0 1.300824 -2.125739 0.198565 5 1 0 0.822892 -1.278003 -1.317441 6 6 0 0.977083 1.206157 -0.256757 7 1 0 0.822895 1.278002 -1.317441 8 1 0 1.300829 2.125736 0.198566 9 1 0 -1.300824 2.125739 -0.198566 10 6 0 -0.977080 1.206159 0.256758 11 1 0 -0.822893 1.278003 1.317441 12 6 0 -1.412467 0.000002 -0.277680 13 1 0 -1.804254 0.000002 -1.279656 14 6 0 -0.977082 -1.206156 0.256758 15 1 0 -1.300829 -2.125736 -0.198565 16 1 0 -0.822896 -1.278001 1.317441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907911 4.0336428 2.4716599 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03226 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33710 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20676 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12131 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28953 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61265 1.62741 1.67686 Alpha virt. eigenvalues -- 1.77719 1.95838 2.00061 2.28240 2.30808 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303758 0.407692 0.438449 -0.044485 -0.049734 0.438450 2 H 0.407692 0.468730 -0.042378 -0.002379 0.002274 -0.042378 3 C 0.438449 -0.042378 5.373115 0.387646 0.397085 -0.112856 4 H -0.044485 -0.002379 0.387646 0.471758 -0.024076 0.003386 5 H -0.049734 0.002274 0.397085 -0.024076 0.474391 0.000555 6 C 0.438450 -0.042378 -0.112856 0.003386 0.000555 5.373115 7 H -0.049734 0.002274 0.000555 -0.000042 0.001855 0.397085 8 H -0.044485 -0.002379 0.003386 -0.000062 -0.000042 0.387646 9 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010547 10 C -0.055803 0.000217 -0.018450 0.000187 0.000461 0.093322 11 H -0.006386 0.000398 0.000461 -0.000011 -0.000005 -0.020998 12 C -0.052659 0.000010 -0.055803 0.001083 -0.006386 -0.055803 13 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 14 C -0.055803 0.000217 0.093323 -0.010547 -0.020998 -0.018450 15 H 0.001083 -0.000016 -0.010547 -0.000292 -0.000563 0.000187 16 H -0.006386 0.000398 -0.020998 -0.000563 0.000959 0.000461 7 8 9 10 11 12 1 C -0.049734 -0.044485 0.001083 -0.055803 -0.006386 -0.052659 2 H 0.002274 -0.002379 -0.000016 0.000217 0.000398 0.000010 3 C 0.000555 0.003386 0.000187 -0.018450 0.000461 -0.055803 4 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001083 5 H 0.001855 -0.000042 -0.000011 0.000461 -0.000005 -0.006386 6 C 0.397085 0.387646 -0.010547 0.093322 -0.020998 -0.055803 7 H 0.474391 -0.024076 -0.000563 -0.020998 0.000959 -0.006386 8 H -0.024076 0.471758 -0.000292 -0.010547 -0.000563 0.001083 9 H -0.000563 -0.000292 0.471758 0.387646 -0.024076 -0.044485 10 C -0.020998 -0.010547 0.387646 5.373115 0.397085 0.438450 11 H 0.000959 -0.000563 -0.024076 0.397085 0.474391 -0.049734 12 C -0.006386 0.001083 -0.044485 0.438450 -0.049734 5.303758 13 H 0.000398 -0.000016 -0.002379 -0.042378 0.002274 0.407692 14 C 0.000461 0.000187 0.003386 -0.112857 0.000555 0.438449 15 H -0.000011 0.000000 -0.000062 0.003386 -0.000042 -0.044485 16 H -0.000005 -0.000011 -0.000042 0.000555 0.001855 -0.049734 13 14 15 16 1 C 0.000010 -0.055803 0.001083 -0.006386 2 H 0.000004 0.000217 -0.000016 0.000398 3 C 0.000217 0.093323 -0.010547 -0.020998 4 H -0.000016 -0.010547 -0.000292 -0.000563 5 H 0.000398 -0.020998 -0.000563 0.000959 6 C 0.000217 -0.018450 0.000187 0.000461 7 H 0.000398 0.000461 -0.000011 -0.000005 8 H -0.000016 0.000187 0.000000 -0.000011 9 H -0.002379 0.003386 -0.000062 -0.000042 10 C -0.042378 -0.112857 0.003386 0.000555 11 H 0.002274 0.000555 -0.000042 0.001855 12 C 0.407692 0.438449 -0.044485 -0.049734 13 H 0.468730 -0.042378 -0.002379 0.002274 14 C -0.042378 5.373115 0.387646 0.397085 15 H -0.002379 0.387646 0.471758 -0.024076 16 H 0.002274 0.397085 -0.024076 0.474391 Mulliken atomic charges: 1 1 C -0.225049 2 H 0.207332 3 C -0.433390 4 H 0.218413 5 H 0.223836 6 C -0.433390 7 H 0.223836 8 H 0.218413 9 H 0.218413 10 C -0.433390 11 H 0.223836 12 C -0.225049 13 H 0.207332 14 C -0.433390 15 H 0.218413 16 H 0.223836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017717 2 H 0.000000 3 C 0.008859 4 H 0.000000 5 H 0.000000 6 C 0.008859 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008859 11 H 0.000000 12 C -0.017717 13 H 0.000000 14 C 0.008859 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3745 YY= -35.6421 ZZ= -36.8763 XY= 0.0000 XZ= 2.0251 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3222 ZZ= 2.0880 XY= 0.0000 XZ= 2.0251 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6496 YYYY= -308.2133 ZZZZ= -86.4969 XXXY= 0.0001 XXXZ= 13.2354 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6537 ZZZY= 0.0000 XXYY= -111.4794 XXZZ= -73.4636 YYZZ= -68.8239 XXYZ= 0.0000 YYXZ= 4.0254 ZZXY= 0.0000 N-N= 2.317603283750D+02 E-N=-1.001861671847D+03 KE= 2.312269441121D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,6,B8,1,A7,3,D6,0 C,6,B9,1,A8,3,D7,0 H,10,B10,6,A9,1,D8,0 C,10,B11,6,A10,1,D9,0 H,12,B12,10,A11,6,D10,0 C,12,B13,10,A12,6,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.0758502 B2=1.38924467 B3=1.07599174 B4=1.07423655 B5=1.38924479 B6=1.07423661 B7=1.07599171 B8=2.45720923 B9=2.02050695 B10=1.07423662 B11=1.38924476 B12=1.07585019 B13=1.38924476 B14=1.07599176 B15=1.07423658 A1=118.19080104 A2=119.00704893 A3=118.87438996 A4=120.50283184 A5=118.87439943 A6=119.00709628 A7=127.32505251 A8=101.84916764 A9=96.43789812 A10=101.84917996 A11=118.19081857 A12=120.50281795 A13=119.00706095 A14=118.87439022 D1=-18.08003698 D2=-164.4985242 D3=35.80962793 D4=-35.80955418 D5=177.77180527 D6=67.31254487 D7=68.46266663 D8=66.37200858 D9=-54.97433269 D10=-91.22915853 D11=68.46268866 D12=-177.77188051 D13=35.80960567 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|15-Feb-2011|0||# opt=(calcfc,t s,modredundant,noeigen) freq hf/3-21g geom=connectivity||Title Card Re quired||0,1|C,0.0042555981,-0.0329863222,-0.0085354038|H,0.0034234178, -0.0257291651,1.0672899941|C,1.2281489284,-0.0884750014,-0.6635215583| H,2.1216128584,0.1701604536,-0.1226073903|H,1.2683986494,0.1544609481, -1.7091535414|C,-1.1633837906,-0.4044439937,-0.6632403393|H,-1.2655858 769,-0.1803299312,-1.7088559088|H,-2.0932352639,-0.3867062104,-0.12211 20993|H,-1.7937931499,-2.6542991759,-1.4239064396|C,-0.9003289858,-2.3 956646191,-0.8829923204|H,-0.9405787068,-2.6385999804,0.1626398708|C,0 .3235646244,-2.4511525774,-1.5379782062|H,0.3243974246,-2.4584094443,- 2.6138036004|C,1.4912034661,-2.0796945029,-0.8832725962|H,2.4210551138 ,-2.0974330194,-1.4244005997|H,1.5934053385,-2.3038096414,0.1623427358 ||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6193225|RMSD=2.068e-009|R MSF=6.370e-006|Thermal=0.|Dipole=-0.0000001,0.,0.|PG=C01 [X(C6H10)]||@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 18:22:23 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:/module 3/Day 2 - chair and boat transition structures/part d/d_12.chk Charge = 0 Multiplicity = 1 C,0,0.0042555981,-0.0329863222,-0.0085354038 H,0,0.0034234178,-0.0257291651,1.0672899941 C,0,1.2281489284,-0.0884750014,-0.6635215583 H,0,2.1216128584,0.1701604536,-0.1226073903 H,0,1.2683986494,0.1544609481,-1.7091535414 C,0,-1.1633837906,-0.4044439937,-0.6632403393 H,0,-1.2655858769,-0.1803299312,-1.7088559088 H,0,-2.0932352639,-0.3867062104,-0.1221120993 H,0,-1.7937931499,-2.6542991759,-1.4239064396 C,0,-0.9003289858,-2.3956646191,-0.8829923204 H,0,-0.9405787068,-2.6385999804,0.1626398708 C,0,0.3235646244,-2.4511525774,-1.5379782062 H,0,0.3243974246,-2.4584094443,-2.6138036004 C,0,1.4912034661,-2.0796945029,-0.8832725962 H,0,2.4210551138,-2.0974330194,-1.4244005997 H,0,1.5934053385,-2.3038096414,0.1623427358 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6768 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.7769 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.6768 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.7769 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.6768 calculate D2E/DX2 analytically ! ! R11 R(3,14) 2.0205 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.4572 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.3923 calculate D2E/DX2 analytically ! ! R14 R(4,14) 2.4572 calculate D2E/DX2 analytically ! ! R15 R(5,12) 2.7769 calculate D2E/DX2 analytically ! ! R16 R(5,14) 2.3923 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.4572 calculate D2E/DX2 analytically ! ! R20 R(6,10) 2.0205 calculate D2E/DX2 analytically ! ! R21 R(6,11) 2.3923 calculate D2E/DX2 analytically ! ! R22 R(6,12) 2.6768 calculate D2E/DX2 analytically ! ! R23 R(7,10) 2.3923 calculate D2E/DX2 analytically ! ! R24 R(7,12) 2.7769 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.4572 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1908 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1908 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5028 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.007 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8744 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8194 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 118.8744 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 119.0071 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8194 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.8194 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0071 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8744 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.1908 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 120.5028 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1908 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.0071 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 118.8744 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8194 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.08 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4985 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -177.7719 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 35.8096 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 164.4986 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 18.08 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -35.8096 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 177.7718 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 18.08 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 177.7718 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 164.4986 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -35.8096 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -177.7719 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 35.8096 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -18.08 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -164.4985 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 0.004256 -0.032986 -0.008535 2 1 0 0.003423 -0.025729 1.067290 3 6 0 1.228149 -0.088475 -0.663522 4 1 0 2.121613 0.170160 -0.122607 5 1 0 1.268399 0.154461 -1.709154 6 6 0 -1.163384 -0.404444 -0.663240 7 1 0 -1.265586 -0.180330 -1.708856 8 1 0 -2.093235 -0.386706 -0.122112 9 1 0 -1.793793 -2.654299 -1.423906 10 6 0 -0.900329 -2.395665 -0.882992 11 1 0 -0.940579 -2.638600 0.162640 12 6 0 0.323565 -2.451153 -1.537978 13 1 0 0.324397 -2.458409 -2.613804 14 6 0 1.491203 -2.079695 -0.883273 15 1 0 2.421055 -2.097433 -1.424401 16 1 0 1.593405 -2.303810 0.162343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389245 2.121226 0.000000 4 H 2.130137 2.437407 1.075992 0.000000 5 H 2.127274 3.056349 1.074237 1.801485 0.000000 6 C 1.389245 2.121226 2.412315 3.378410 2.705527 7 H 2.127275 3.056349 2.705527 3.756613 2.556005 8 H 2.130137 2.437408 3.378411 4.251476 3.756614 9 H 3.479588 4.042948 4.036555 5.000136 4.165035 10 C 2.676789 3.199526 3.146698 4.036555 3.448052 11 H 2.776911 2.921750 3.448052 4.165035 4.022982 12 C 2.879007 3.573876 2.676788 3.479588 2.776911 13 H 3.573876 4.423958 3.199524 4.042947 2.921750 14 C 2.676788 3.199525 2.020506 2.457209 2.392315 15 H 3.479588 4.042947 2.457209 2.631789 2.545727 16 H 2.776911 2.921750 2.392315 2.545727 3.106642 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075992 1.801486 0.000000 9 H 2.457209 2.545726 2.631789 0.000000 10 C 2.020507 2.392315 2.457209 1.075992 0.000000 11 H 2.392315 3.106641 2.545727 1.801486 1.074237 12 C 2.676789 2.776911 3.479589 2.130137 1.389245 13 H 3.199526 2.921750 4.042948 2.437408 2.121226 14 C 3.146699 3.448052 4.036555 3.378411 2.412315 15 H 4.036555 4.165036 5.000136 4.251476 3.378410 16 H 3.448052 4.022982 4.165035 3.756613 2.705526 11 12 13 14 15 11 H 0.000000 12 C 2.127274 0.000000 13 H 3.056349 1.075850 0.000000 14 C 2.705526 1.389245 2.121226 0.000000 15 H 3.756613 2.130137 2.437408 1.075992 0.000000 16 H 2.556005 2.127274 3.056349 1.074237 1.801485 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 1.412468 -0.000002 0.277680 2 1 0 1.804254 -0.000003 1.279656 3 6 0 0.977079 -1.206159 -0.256758 4 1 0 1.300824 -2.125739 0.198565 5 1 0 0.822892 -1.278003 -1.317441 6 6 0 0.977083 1.206157 -0.256757 7 1 0 0.822895 1.278002 -1.317441 8 1 0 1.300829 2.125736 0.198566 9 1 0 -1.300824 2.125739 -0.198566 10 6 0 -0.977080 1.206159 0.256758 11 1 0 -0.822893 1.278003 1.317441 12 6 0 -1.412467 0.000002 -0.277680 13 1 0 -1.804254 0.000002 -1.279656 14 6 0 -0.977082 -1.206156 0.256758 15 1 0 -1.300829 -2.125736 -0.198565 16 1 0 -0.822896 -1.278001 1.317441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907911 4.0336428 2.4716599 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 231.7603283750 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: D:/module 3/Day 2 - chair and boat transition structures/part d/d_12.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) = -231.619322475 A.U. after 1 cycles Convg = 0.3727D-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= 7.73D-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= 3.22D-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 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03226 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33710 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20676 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12131 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28953 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61265 1.62741 1.67686 Alpha virt. eigenvalues -- 1.77719 1.95838 2.00061 2.28240 2.30808 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303758 0.407692 0.438449 -0.044485 -0.049734 0.438450 2 H 0.407692 0.468730 -0.042378 -0.002379 0.002274 -0.042378 3 C 0.438449 -0.042378 5.373115 0.387646 0.397085 -0.112856 4 H -0.044485 -0.002379 0.387646 0.471758 -0.024076 0.003386 5 H -0.049734 0.002274 0.397085 -0.024076 0.474391 0.000555 6 C 0.438450 -0.042378 -0.112856 0.003386 0.000555 5.373115 7 H -0.049734 0.002274 0.000555 -0.000042 0.001855 0.397085 8 H -0.044485 -0.002379 0.003386 -0.000062 -0.000042 0.387646 9 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010547 10 C -0.055803 0.000217 -0.018450 0.000187 0.000461 0.093322 11 H -0.006386 0.000398 0.000461 -0.000011 -0.000005 -0.020998 12 C -0.052659 0.000010 -0.055803 0.001083 -0.006386 -0.055803 13 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 14 C -0.055803 0.000217 0.093323 -0.010547 -0.020998 -0.018450 15 H 0.001083 -0.000016 -0.010547 -0.000292 -0.000563 0.000187 16 H -0.006386 0.000398 -0.020998 -0.000563 0.000959 0.000461 7 8 9 10 11 12 1 C -0.049734 -0.044485 0.001083 -0.055803 -0.006386 -0.052659 2 H 0.002274 -0.002379 -0.000016 0.000217 0.000398 0.000010 3 C 0.000555 0.003386 0.000187 -0.018450 0.000461 -0.055803 4 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001083 5 H 0.001855 -0.000042 -0.000011 0.000461 -0.000005 -0.006386 6 C 0.397085 0.387646 -0.010547 0.093322 -0.020998 -0.055803 7 H 0.474391 -0.024076 -0.000563 -0.020998 0.000959 -0.006386 8 H -0.024076 0.471758 -0.000292 -0.010547 -0.000563 0.001083 9 H -0.000563 -0.000292 0.471758 0.387646 -0.024076 -0.044485 10 C -0.020998 -0.010547 0.387646 5.373115 0.397085 0.438450 11 H 0.000959 -0.000563 -0.024076 0.397085 0.474391 -0.049734 12 C -0.006386 0.001083 -0.044485 0.438450 -0.049734 5.303758 13 H 0.000398 -0.000016 -0.002379 -0.042378 0.002274 0.407692 14 C 0.000461 0.000187 0.003386 -0.112857 0.000555 0.438449 15 H -0.000011 0.000000 -0.000062 0.003386 -0.000042 -0.044485 16 H -0.000005 -0.000011 -0.000042 0.000555 0.001855 -0.049734 13 14 15 16 1 C 0.000010 -0.055803 0.001083 -0.006386 2 H 0.000004 0.000217 -0.000016 0.000398 3 C 0.000217 0.093323 -0.010547 -0.020998 4 H -0.000016 -0.010547 -0.000292 -0.000563 5 H 0.000398 -0.020998 -0.000563 0.000959 6 C 0.000217 -0.018450 0.000187 0.000461 7 H 0.000398 0.000461 -0.000011 -0.000005 8 H -0.000016 0.000187 0.000000 -0.000011 9 H -0.002379 0.003386 -0.000062 -0.000042 10 C -0.042378 -0.112857 0.003386 0.000555 11 H 0.002274 0.000555 -0.000042 0.001855 12 C 0.407692 0.438449 -0.044485 -0.049734 13 H 0.468730 -0.042378 -0.002379 0.002274 14 C -0.042378 5.373115 0.387646 0.397085 15 H -0.002379 0.387646 0.471758 -0.024076 16 H 0.002274 0.397085 -0.024076 0.474391 Mulliken atomic charges: 1 1 C -0.225049 2 H 0.207332 3 C -0.433390 4 H 0.218413 5 H 0.223836 6 C -0.433390 7 H 0.223836 8 H 0.218413 9 H 0.218413 10 C -0.433390 11 H 0.223836 12 C -0.225049 13 H 0.207332 14 C -0.433390 15 H 0.218413 16 H 0.223836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017717 2 H 0.000000 3 C 0.008859 4 H 0.000000 5 H 0.000000 6 C 0.008859 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008859 11 H 0.000000 12 C -0.017717 13 H 0.000000 14 C 0.008859 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212452 2 H 0.027444 3 C 0.084207 4 H 0.018019 5 H -0.009722 6 C 0.084207 7 H -0.009721 8 H 0.018019 9 H 0.018019 10 C 0.084207 11 H -0.009721 12 C -0.212452 13 H 0.027444 14 C 0.084207 15 H 0.018019 16 H -0.009722 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185008 2 H 0.000000 3 C 0.092504 4 H 0.000000 5 H 0.000000 6 C 0.092504 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092504 11 H 0.000000 12 C -0.185008 13 H 0.000000 14 C 0.092504 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3745 YY= -35.6421 ZZ= -36.8763 XY= 0.0000 XZ= 2.0251 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3222 ZZ= 2.0880 XY= 0.0000 XZ= 2.0251 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6496 YYYY= -308.2133 ZZZZ= -86.4969 XXXY= 0.0001 XXXZ= 13.2354 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6537 ZZZY= 0.0000 XXYY= -111.4794 XXZZ= -73.4636 YYZZ= -68.8239 XXYZ= 0.0000 YYXZ= 4.0254 ZZXY= 0.0000 N-N= 2.317603283750D+02 E-N=-1.001861671849D+03 KE= 2.312269441129D+02 Exact polarizability: 64.159 0.000 70.940 5.801 0.000 49.764 Approx polarizability: 63.865 0.000 69.191 7.398 0.000 45.877 Full mass-weighted force constant matrix: Low frequencies --- -817.9155 -3.9292 -2.1325 -1.0220 -0.0006 -0.0004 Low frequencies --- 0.0002 209.5139 395.9694 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0449274 2.5577279 0.4527344 Diagonal vibrational hyperpolarizability: 0.0000022 -0.0000987 -0.0000025 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 -- -817.9155 209.5139 395.9694 Red. masses -- 9.8859 2.2190 6.7652 Frc consts -- 3.8966 0.0574 0.6250 IR Inten -- 5.8551 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9224 Depolar (P) -- 0.3078 0.5933 0.3837 Depolar (U) -- 0.4707 0.7447 0.5546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 10 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 11 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 -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 -- 419.1869 422.0004 497.0666 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0000 6.3582 0.0000 Raman Activ -- 17.2210 0.0000 3.8806 Depolar (P) -- 0.7500 0.7500 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 9 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 10 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 11 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -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 -- 528.0629 574.7741 876.1791 Red. masses -- 1.5775 2.6371 1.6030 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2919 0.0000 171.7352 Raman Activ -- 0.0000 36.2011 0.0000 Depolar (P) -- 0.7296 0.7495 0.7238 Depolar (U) -- 0.8436 0.8568 0.8398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 9 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 10 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 11 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.00 -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 -- 876.6435 905.2324 909.6347 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6299 0.5704 0.5580 IR Inten -- 0.0000 30.2157 0.0000 Raman Activ -- 9.7532 0.0000 0.7404 Depolar (P) -- 0.7223 0.2391 0.7500 Depolar (U) -- 0.8387 0.3859 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 5 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 6 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 8 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 9 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 10 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 11 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 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 -- 1019.1514 1087.2031 1097.1359 Red. masses -- 1.2973 1.9464 1.2731 Frc consts -- 0.7939 1.3555 0.9029 IR Inten -- 3.4812 0.0000 38.4278 Raman Activ -- 0.0000 36.3892 0.0000 Depolar (P) -- 0.2424 0.1282 0.5680 Depolar (U) -- 0.3902 0.2273 0.7245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 3 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 4 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 5 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 8 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 9 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 10 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 11 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 15 1 -0.02 -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 -- 1107.4244 1135.3819 1137.2824 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2934 0.7820 IR Inten -- 0.0000 4.2864 2.7752 Raman Activ -- 3.5579 0.0000 0.0000 Depolar (P) -- 0.7500 0.7495 0.7396 Depolar (U) -- 0.8571 0.8568 0.8503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 4 1 0.26 0.16 0.10 0.31 0.27 0.09 -0.24 -0.12 -0.06 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 7 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 8 1 -0.26 0.16 -0.10 0.31 -0.27 0.09 0.24 -0.12 0.06 9 1 -0.26 -0.16 -0.10 0.31 0.27 0.09 -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 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.26 -0.16 0.10 0.31 -0.27 0.09 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 -- 1164.9315 1221.9606 1247.3307 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9787 12.5967 7.7143 Depolar (P) -- 0.6645 0.0862 0.7500 Depolar (U) -- 0.7984 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 4 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 5 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 9 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 10 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 11 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 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 -- 1267.1231 1367.8870 1391.5666 Red. masses -- 1.3423 1.4594 1.8722 Frc consts -- 1.2698 1.6089 2.1360 IR Inten -- 6.1968 2.9398 0.0000 Raman Activ -- 0.0000 0.0000 23.8855 Depolar (P) -- 0.7497 0.2407 0.2107 Depolar (U) -- 0.8569 0.3881 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 10 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 11 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.23 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 -- 1411.9199 1414.4327 1575.2505 Red. masses -- 1.3653 1.9621 1.4006 Frc consts -- 1.6036 2.3128 2.0477 IR Inten -- 0.0000 1.1732 4.9128 Raman Activ -- 26.1126 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.4018 Depolar (U) -- 0.8571 0.8571 0.5732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 10 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 11 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9765 1677.7367 1679.4613 Red. masses -- 1.2439 1.4325 1.2232 Frc consts -- 1.8903 2.3757 2.0327 IR Inten -- 0.0000 0.1978 11.5251 Raman Activ -- 18.3193 0.0000 0.0000 Depolar (P) -- 0.7500 0.7216 0.7477 Depolar (U) -- 0.8571 0.8383 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 5 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 9 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 10 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 11 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 15 1 0.07 -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 -- 1680.7080 1732.0535 3299.2095 Red. masses -- 1.2186 2.5179 1.0604 Frc consts -- 2.0281 4.4505 6.8008 IR Inten -- 0.0000 0.0000 18.9985 Raman Activ -- 18.7534 3.3319 0.0000 Depolar (P) -- 0.7470 0.7500 0.7372 Depolar (U) -- 0.8552 0.8571 0.8487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 3 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 4 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.32 0.17 5 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.26 6 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 7 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.26 8 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.32 0.17 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 0.12 0.03 0.00 0.03 0.01 11 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.26 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 14 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.32 0.17 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.7029 3304.0036 3306.0673 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8397 6.8074 IR Inten -- 0.0000 0.0000 42.1619 Raman Activ -- 48.7065 148.8677 0.0000 Depolar (P) -- 0.7500 0.2695 0.1774 Depolar (U) -- 0.8571 0.4245 0.3013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 0.11 -0.32 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 5 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.06 0.02 0.33 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 8 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 9 1 -0.11 0.32 -0.17 0.10 -0.29 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 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 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 -- 3316.8897 3319.4760 3372.5199 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0348 7.4694 IR Inten -- 26.5844 0.0000 6.2336 Raman Activ -- 0.0000 320.2823 0.0000 Depolar (P) -- 0.1964 0.1412 0.5769 Depolar (U) -- 0.3283 0.2474 0.7317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.36 8 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 9 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 11 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 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 -- 3378.1495 3378.5097 3383.0281 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0000 0.0000 43.2984 Raman Activ -- 124.7935 93.2033 0.0000 Depolar (P) -- 0.6438 0.7500 0.7195 Depolar (U) -- 0.7833 0.8571 0.8368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.09 -0.28 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 5 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 8 1 0.09 0.28 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 9 1 -0.09 0.28 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 10 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 11 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.09 -0.28 -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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.12205 447.42217 730.17376 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) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59079 4.03364 2.47166 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.5 (Joules/Mol) 95.77236 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.44 569.71 603.12 607.16 715.17 (Kelvin) 759.76 826.97 1260.62 1261.29 1302.43 1308.76 1466.33 1564.24 1578.53 1593.33 1633.56 1636.29 1676.07 1758.13 1794.63 1823.11 1968.08 2002.15 2031.44 2035.05 2266.43 2310.64 2413.89 2416.37 2418.16 2492.04 4746.82 4747.53 4753.72 4756.69 4772.26 4775.98 4852.30 4860.40 4860.92 4867.42 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.780 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 1.257 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813391D-57 -57.089700 -131.453893 Total V=0 0.129373D+14 13.111843 30.191134 Vib (Bot) 0.216930D-69 -69.663680 -160.406550 Vib (Bot) 1 0.948171D+00 -0.023113 -0.053221 Vib (Bot) 2 0.451451D+00 -0.345390 -0.795289 Vib (Bot) 3 0.419141D+00 -0.377640 -0.869548 Vib (Bot) 4 0.415451D+00 -0.381480 -0.878390 Vib (Bot) 5 0.331506D+00 -0.479509 -1.104110 Vib (Bot) 6 0.303406D+00 -0.517976 -1.192684 Vib (Bot) 7 0.266503D+00 -0.574298 -1.322370 Vib (V=0) 0.345035D+01 0.537864 1.238477 Vib (V=0) 1 0.157193D+01 0.196432 0.452302 Vib (V=0) 2 0.117365D+01 0.069540 0.160121 Vib (V=0) 3 0.115244D+01 0.061619 0.141882 Vib (V=0) 4 0.115008D+01 0.060727 0.139829 Vib (V=0) 5 0.109991D+01 0.041359 0.095232 Vib (V=0) 6 0.108485D+01 0.035372 0.081446 Vib (V=0) 7 0.106659D+01 0.027997 0.064466 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128287D+06 5.108182 11.762024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000794 0.000003018 0.000018975 2 1 -0.000000079 0.000000434 0.000000738 3 6 0.000016030 -0.000002403 -0.000004818 4 1 0.000001669 -0.000001979 -0.000001580 5 1 0.000001272 -0.000001728 -0.000003259 6 6 -0.000014469 -0.000006284 -0.000004733 7 1 -0.000000788 -0.000001958 -0.000003176 8 1 -0.000001075 -0.000002302 -0.000001553 9 1 -0.000001655 0.000001943 0.000001554 10 6 -0.000015647 0.000002243 0.000004728 11 1 -0.000001284 0.000001723 0.000003184 12 6 0.000000127 -0.000003102 -0.000018914 13 1 0.000000044 -0.000000437 -0.000000736 14 6 0.000014791 0.000006511 0.000004788 15 1 0.000001080 0.000002331 0.000001577 16 1 0.000000777 0.000001989 0.000003225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018975 RMS 0.000006370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017501 RMS 0.000004862 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 --- -0.04727 0.00876 0.01065 0.01342 0.01374 Eigenvalues --- 0.01683 0.02140 0.02460 0.02621 0.03174 Eigenvalues --- 0.03310 0.03568 0.04130 0.04641 0.04711 Eigenvalues --- 0.05282 0.08260 0.11809 0.12124 0.12431 Eigenvalues --- 0.12505 0.12599 0.13010 0.13504 0.15932 Eigenvalues --- 0.16007 0.18257 0.22095 0.31872 0.35358 Eigenvalues --- 0.35765 0.36309 0.36451 0.37514 0.38645 Eigenvalues --- 0.39098 0.39279 0.39705 0.40343 0.48198 Eigenvalues --- 0.50253 0.512971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.13948 0.13948 -0.13742 0.05198 R6 R7 R8 R9 R10 1 0.13742 -0.05198 -0.01565 -0.01127 0.13742 R11 R12 R13 R14 R15 1 0.37804 0.19675 0.09495 0.19675 -0.05198 R16 R17 R18 R19 R20 1 0.09495 0.01127 0.01565 -0.19675 -0.37804 R21 R22 R23 R24 R25 1 -0.09495 -0.13742 -0.09495 0.05198 -0.19675 R26 R27 R28 R29 R30 1 0.01565 0.01127 0.13948 0.00000 -0.13948 R31 R32 A1 A2 A3 1 -0.01565 -0.01127 0.02053 -0.02053 0.00000 A4 A5 A6 A7 A8 1 0.06345 0.06776 0.01761 -0.06776 -0.06345 A9 A10 A11 A12 A13 1 -0.01761 -0.01761 -0.06345 -0.06776 -0.02053 A14 A15 A16 A17 A18 1 0.00000 0.02053 0.06345 0.06776 0.01761 D1 D2 D3 D4 D5 1 0.16212 -0.11636 0.16620 -0.11229 -0.11636 D6 D7 D8 D9 D10 1 0.16212 -0.11229 0.16620 0.16212 0.16620 D11 D12 D13 D14 D15 1 -0.11636 -0.11229 0.16620 -0.11229 0.16212 D16 1 -0.11636 Angle between quadratic step and forces= 72.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R3 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R4 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R5 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R6 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R7 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R10 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R11 3.81820 -0.00001 0.00000 -0.00014 -0.00014 3.81806 R12 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R13 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R14 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R15 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R16 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R17 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R20 3.81820 -0.00001 0.00000 -0.00014 -0.00014 3.81806 R21 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R22 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R23 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R24 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R25 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R26 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R27 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R28 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R29 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R30 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R31 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R32 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A3 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A4 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A5 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A6 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A7 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A8 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A9 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A10 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A11 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A12 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A13 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A14 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A15 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A16 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A17 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A18 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 -0.31556 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D2 -2.87104 0.00000 0.00000 0.00001 0.00001 -2.87103 D3 -3.10270 0.00000 0.00000 0.00002 0.00002 -3.10268 D4 0.62500 0.00000 0.00000 0.00004 0.00004 0.62503 D5 2.87104 0.00000 0.00000 -0.00001 -0.00001 2.87103 D6 0.31555 0.00000 0.00000 0.00001 0.00001 0.31556 D7 -0.62499 0.00000 0.00000 -0.00004 -0.00004 -0.62503 D8 3.10270 0.00000 0.00000 -0.00002 -0.00002 3.10268 D9 0.31556 0.00000 0.00000 0.00001 0.00001 0.31556 D10 3.10270 0.00000 0.00000 -0.00002 -0.00002 3.10268 D11 2.87104 0.00000 0.00000 -0.00001 -0.00001 2.87103 D12 -0.62499 0.00000 0.00000 -0.00004 -0.00004 -0.62503 D13 -3.10270 0.00000 0.00000 0.00002 0.00002 -3.10268 D14 0.62500 0.00000 0.00000 0.00004 0.00004 0.62503 D15 -0.31556 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D16 -2.87104 0.00000 0.00000 0.00001 0.00001 -2.87103 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-2.886292D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,11) 2.7769 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7769 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,12) 2.6768 -DE/DX = 0.0 ! ! R11 R(3,14) 2.0205 -DE/DX = 0.0 ! ! R12 R(3,15) 2.4572 -DE/DX = 0.0 ! ! R13 R(3,16) 2.3923 -DE/DX = 0.0 ! ! R14 R(4,14) 2.4572 -DE/DX = 0.0 ! ! R15 R(5,12) 2.7769 -DE/DX = 0.0 ! ! R16 R(5,14) 2.3923 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.4572 -DE/DX = 0.0 ! ! R20 R(6,10) 2.0205 -DE/DX = 0.0 ! ! R21 R(6,11) 2.3923 -DE/DX = 0.0 ! ! R22 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R23 R(7,10) 2.3923 -DE/DX = 0.0 ! ! R24 R(7,12) 2.7769 -DE/DX = 0.0 ! ! R25 R(8,10) 2.4572 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R28 R(10,12) 1.3892 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1908 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5028 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.007 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8744 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8194 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8744 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0071 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8194 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8194 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0071 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8744 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1908 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5028 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1908 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0071 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8744 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8194 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.08 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4985 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7719 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8096 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 164.4986 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 18.08 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -35.8096 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 177.7718 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 18.08 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 177.7718 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 164.4986 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -35.8096 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -177.7719 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 35.8096 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -18.08 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -164.4985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|15-Feb-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,0.0042555981,-0.0329863222,-0.0085354038|H,0.0034234178,-0.025729 1651,1.0672899941|C,1.2281489284,-0.0884750014,-0.6635215583|H,2.12161 28584,0.1701604536,-0.1226073903|H,1.2683986494,0.1544609481,-1.709153 5414|C,-1.1633837906,-0.4044439937,-0.6632403393|H,-1.2655858769,-0.18 03299312,-1.7088559088|H,-2.0932352639,-0.3867062104,-0.1221120993|H,- 1.7937931499,-2.6542991759,-1.4239064396|C,-0.9003289858,-2.3956646191 ,-0.8829923204|H,-0.9405787068,-2.6385999804,0.1626398708|C,0.32356462 44,-2.4511525774,-1.5379782062|H,0.3243974246,-2.4584094443,-2.6138036 004|C,1.4912034661,-2.0796945029,-0.8832725962|H,2.4210551138,-2.09743 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 18:22:55 2011.