Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /home/scan-user-1/run/14121/Gau-29631.inp -scrdir=/home/scan-user-1/run/14121/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 29632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 18-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2367642.cx1/rwf --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 H 6 B8 4 A7 1 D6 0 C 6 B9 4 A8 1 D7 0 H 10 B10 6 A9 4 D8 0 C 10 B11 6 A10 4 D9 0 H 12 B12 10 A11 6 D10 0 C 12 B13 10 A12 6 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.08697 B2 1.08499 B3 1.38609 B4 1.09062 B5 1.38608 B6 1.08697 B7 1.08499 B8 2.57512 B9 2.20658 B10 1.08697 B11 1.38609 B12 1.09062 B13 1.38608 B14 1.08697 B15 1.08499 A1 117.21673 A2 121.64519 A3 117.45634 A4 125.08728 A5 121.13808 A6 121.64518 A7 118.45516 A8 93.87152 A9 72.56013 A10 99.79639 A11 117.45634 A12 125.08728 A13 121.13808 A14 121.64518 D1 -179.94082 D2 -0.09618 D3 179.99219 D4 -0.04386 D5 180. D6 -74.65172 D7 -77.37465 D8 -69.35102 D9 50.37122 D10 104.50319 D11 -75.40844 D12 -0.04386 D13 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.085 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3861 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.691 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.2071 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.6022 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.5005 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.2801 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.504 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3861 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.6839 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.4238 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.7293 calculate D2E/DX2 analytically ! ! R16 R(4,15) 2.4767 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.087 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.085 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.5751 calculate D2E/DX2 analytically ! ! R20 R(6,10) 2.2066 calculate D2E/DX2 analytically ! ! R21 R(6,11) 2.1477 calculate D2E/DX2 analytically ! ! R22 R(7,10) 2.2326 calculate D2E/DX2 analytically ! ! R23 R(7,12) 2.6222 calculate D2E/DX2 analytically ! ! R24 R(8,10) 2.6011 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.085 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.087 calculate D2E/DX2 analytically ! ! R27 R(10,12) 1.3861 calculate D2E/DX2 analytically ! ! R28 R(12,13) 1.0906 calculate D2E/DX2 analytically ! ! R29 R(12,14) 1.3861 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.087 calculate D2E/DX2 analytically ! ! R31 R(14,16) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.2167 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1381 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.6452 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.4563 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.0873 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.4563 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 121.1381 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.6452 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.2167 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 117.2167 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 121.6452 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.1381 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 117.4563 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 125.0873 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.4563 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 121.1381 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.6452 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.2167 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9653 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0537 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0962 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.9922 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -0.0439 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -179.9555 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 0.0884 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -0.0962 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 179.9922 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 179.9653 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 0.0537 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -0.0439 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -179.9555 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 0.0884 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 75 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 1.086975 3 1 0 0.964863 0.000000 -0.496228 4 6 0 -1.186383 -0.001219 -0.716747 5 1 0 -1.116350 -0.000561 -1.805121 6 6 0 -2.454841 -0.001459 -0.157961 7 1 0 -2.594151 -0.001383 0.920050 8 1 0 -3.348149 -0.002438 -0.773756 9 1 0 -3.334918 -2.184371 0.886830 10 6 0 -2.396027 -2.149335 0.344191 11 1 0 -2.450254 -2.069261 -0.738473 12 6 0 -1.175387 -2.205219 0.998520 13 1 0 -1.191030 -2.284630 2.086137 14 6 0 0.063597 -2.166292 0.378331 15 1 0 0.148951 -2.087021 -0.702384 16 1 0 0.986495 -2.214039 0.946821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086975 0.000000 3 H 1.084989 1.854047 0.000000 4 C 1.386085 2.158916 2.162519 0.000000 5 H 2.122428 3.100073 2.458586 1.090624 0.000000 6 C 2.459919 2.752474 3.436394 1.386084 2.122427 7 H 2.752474 2.599516 3.830460 2.158915 3.100072 8 H 3.436394 3.830460 4.321932 2.162518 2.458585 9 H 4.084070 3.991643 5.017215 3.457429 4.115540 10 C 3.237136 3.303379 4.076950 2.683883 3.297626 11 H 3.291037 3.690236 4.000443 2.423766 2.682639 12 C 2.691016 2.500470 3.417299 2.792827 3.567128 13 H 3.315125 2.763406 4.066450 3.615266 4.512697 14 C 2.200000 2.280141 2.503988 2.729320 3.293953 15 H 2.207077 2.753116 2.250304 2.476670 2.677748 16 H 2.602232 2.427917 2.642882 3.519294 4.110307 6 7 8 9 10 6 C 0.000000 7 H 1.086975 0.000000 8 H 1.084990 1.854047 0.000000 9 H 2.575117 2.305489 2.741997 0.000000 10 C 2.206577 2.232614 2.601059 1.084989 0.000000 11 H 2.147747 2.654717 2.253711 1.854047 1.086975 12 C 2.798394 2.622202 3.565684 2.162519 1.386085 13 H 3.441811 2.922623 4.247416 2.458586 2.122428 14 C 3.364021 3.470434 4.201139 3.436394 2.459919 15 H 3.380192 3.808778 4.071890 3.830460 2.752474 16 H 4.237788 4.209226 5.161463 4.321932 3.436394 11 12 13 14 15 11 H 0.000000 12 C 2.158916 0.000000 13 H 3.100073 1.090624 0.000000 14 C 2.752474 1.386084 2.122427 0.000000 15 H 2.599516 2.158915 3.100072 1.086975 0.000000 16 H 3.830460 2.162518 2.458585 1.084990 1.854047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394245 -1.535155 0.330490 2 1 0 -0.057938 -1.342679 1.300025 3 1 0 0.173580 -2.487774 -0.139644 4 6 0 1.216596 -0.598294 -0.275530 5 1 0 1.638883 -0.854052 -1.248013 6 6 0 1.545433 0.637596 0.258954 7 1 0 1.158706 0.953309 1.224501 8 1 0 2.196249 1.329570 -0.265271 9 1 0 -0.233648 2.499132 0.230991 10 6 0 -0.395678 1.547322 -0.263989 11 1 0 0.142322 1.371644 -1.192001 12 6 0 -1.252588 0.591928 0.259614 13 1 0 -1.761194 0.830835 1.194336 14 6 0 -1.512103 -0.644151 -0.311342 15 1 0 -1.037337 -0.944256 -1.241960 16 1 0 -2.195044 -1.351206 0.147859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4917969 3.8630092 2.3715808 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1551065556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.569517781 A.U. after 14 cycles Convg = 0.1641D-08 -V/T = 2.0025 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= 4652682. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.38D-15 Conv= 1.00D-12. Inverted reduced A of dimension 246 with in-core refinement. Isotropic polarizability for W= 0.000000 68.70 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 -- -11.17651 -11.17621 -11.17406 -11.16966 -11.16101 Alpha occ. eigenvalues -- -11.15996 -1.09646 -1.03169 -0.95282 -0.87162 Alpha occ. eigenvalues -- -0.76502 -0.74289 -0.65526 -0.63901 -0.61166 Alpha occ. eigenvalues -- -0.58456 -0.53807 -0.52234 -0.50646 -0.49749 Alpha occ. eigenvalues -- -0.46112 -0.31103 -0.27231 Alpha virt. eigenvalues -- 0.12965 0.17724 0.26855 0.27934 0.29083 Alpha virt. eigenvalues -- 0.29280 0.32035 0.35571 0.36526 0.37070 Alpha virt. eigenvalues -- 0.38307 0.38817 0.41267 0.53215 0.55284 Alpha virt. eigenvalues -- 0.58723 0.59343 0.87032 0.90822 0.92799 Alpha virt. eigenvalues -- 0.93007 0.98630 1.01563 1.02121 1.06211 Alpha virt. eigenvalues -- 1.06352 1.07411 1.12184 1.17235 1.19022 Alpha virt. eigenvalues -- 1.21889 1.28847 1.29826 1.31126 1.33019 Alpha virt. eigenvalues -- 1.35650 1.35959 1.39803 1.40891 1.42201 Alpha virt. eigenvalues -- 1.47269 1.55685 1.63338 1.64818 1.72400 Alpha virt. eigenvalues -- 1.74349 1.83666 2.03627 2.20169 2.25810 Alpha virt. eigenvalues -- 2.60480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.371863 0.400309 0.391778 0.439405 -0.039071 -0.090497 2 H 0.400309 0.449999 -0.019715 -0.049925 0.001805 0.001692 3 H 0.391778 -0.019715 0.458679 -0.046696 -0.001324 0.002230 4 C 0.439405 -0.049925 -0.046696 5.320456 0.402611 0.443317 5 H -0.039071 0.001805 -0.001324 0.402611 0.457835 -0.039257 6 C -0.090497 0.001692 0.002230 0.443317 -0.039257 5.366455 7 H 0.001847 0.001327 -0.000003 -0.049441 0.001786 0.399626 8 H 0.002196 0.000001 -0.000042 -0.046779 -0.001307 0.391754 9 H 0.000106 -0.000001 0.000000 0.001125 -0.000009 -0.004387 10 C -0.015896 0.000549 0.000121 -0.048537 0.000320 0.036394 11 H 0.000497 0.000044 -0.000005 -0.012392 0.000495 -0.023621 12 C -0.045354 -0.008202 0.001048 -0.046254 0.000247 -0.033304 13 H 0.000211 0.000453 -0.000011 0.000121 0.000002 0.000222 14 C 0.047622 -0.017529 -0.006715 -0.041229 0.000165 -0.010940 15 H -0.021486 0.001433 -0.001391 -0.009534 0.000626 0.000352 16 H -0.003525 -0.000688 -0.000239 0.000976 -0.000007 0.000043 7 8 9 10 11 12 1 C 0.001847 0.002196 0.000106 -0.015896 0.000497 -0.045354 2 H 0.001327 0.000001 -0.000001 0.000549 0.000044 -0.008202 3 H -0.000003 -0.000042 0.000000 0.000121 -0.000005 0.001048 4 C -0.049441 -0.046779 0.001125 -0.048537 -0.012392 -0.046254 5 H 0.001786 -0.001307 -0.000009 0.000320 0.000495 0.000247 6 C 0.399626 0.391754 -0.004387 0.036394 -0.023621 -0.033304 7 H 0.445631 -0.019823 -0.001297 -0.016841 0.001137 -0.005996 8 H -0.019823 0.459126 -0.000106 -0.004968 -0.001329 0.000900 9 H -0.001297 -0.000106 0.460638 0.392144 -0.020319 -0.046202 10 C -0.016841 -0.004968 0.392144 5.373675 0.405206 0.445349 11 H 0.001137 -0.001329 -0.020319 0.405206 0.456015 -0.050460 12 C -0.005996 0.000900 -0.046202 0.445349 -0.050460 5.300299 13 H 0.000346 -0.000007 -0.001392 -0.038516 0.001797 0.403144 14 C 0.000322 0.000045 0.002207 -0.089885 0.001967 0.435096 15 H 0.000029 -0.000002 -0.000001 0.001869 0.001322 -0.049895 16 H 0.000000 0.000000 -0.000042 0.002201 0.000000 -0.046175 13 14 15 16 1 C 0.000211 0.047622 -0.021486 -0.003525 2 H 0.000453 -0.017529 0.001433 -0.000688 3 H -0.000011 -0.006715 -0.001391 -0.000239 4 C 0.000121 -0.041229 -0.009534 0.000976 5 H 0.000002 0.000165 0.000626 -0.000007 6 C 0.000222 -0.010940 0.000352 0.000043 7 H 0.000346 0.000322 0.000029 0.000000 8 H -0.000007 0.000045 -0.000002 0.000000 9 H -0.001392 0.002207 -0.000001 -0.000042 10 C -0.038516 -0.089885 0.001869 0.002201 11 H 0.001797 0.001967 0.001322 0.000000 12 C 0.403144 0.435096 -0.049895 -0.046175 13 H 0.457805 -0.039370 0.001796 -0.001362 14 C -0.039370 5.360776 0.401945 0.390808 15 H 0.001796 0.401945 0.453460 -0.020263 16 H -0.001362 0.390808 -0.020263 0.457438 Mulliken atomic charges: 1 1 C -0.440003 2 H 0.238448 3 H 0.222285 4 C -0.257224 5 H 0.215083 6 C -0.440081 7 H 0.241350 8 H 0.220341 9 H 0.217535 10 C -0.443186 11 H 0.239646 12 C -0.254240 13 H 0.214760 14 C -0.435285 15 H 0.239739 16 H 0.220833 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020729 2 H 0.000000 3 H 0.000000 4 C -0.042141 5 H 0.000000 6 C 0.021610 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.013995 11 H 0.000000 12 C -0.039480 13 H 0.000000 14 C 0.025287 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.062767 2 H 0.040427 3 H 0.046561 4 C -0.101174 5 H 0.020768 6 C -0.031593 7 H 0.045912 8 H 0.040058 9 H 0.040970 10 C -0.067249 11 H 0.050357 12 C -0.093585 13 H 0.019738 14 C -0.030601 15 H 0.043097 16 H 0.039079 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024221 2 H 0.000000 3 H 0.000000 4 C -0.080406 5 H 0.000000 6 C 0.054378 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.024078 11 H 0.000000 12 C -0.073847 13 H 0.000000 14 C 0.051576 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 584.5328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0131 Y= -0.0794 Z= 0.0468 Tot= 0.0931 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9810 YY= -37.3806 ZZ= -38.1725 XY= 4.3670 XZ= -3.9951 YZ= 2.1593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4696 YY= 2.1308 ZZ= 1.3388 XY= 4.3670 XZ= -3.9951 YZ= 2.1593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0554 YYY= -0.3600 ZZZ= 0.3584 XYY= -0.0964 XXY= 0.2736 XXZ= 0.2356 XZZ= 0.5046 YZZ= -0.1804 YYZ= 0.2779 XYZ= -0.2737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.0723 YYYY= -324.2930 ZZZZ= -89.5068 XXXY= 20.8960 XXXZ= -20.6280 YYYX= 15.8114 YYYZ= 11.9692 ZZZX= -8.0841 ZZZY= 4.4250 XXYY= -121.1251 XXZZ= -79.3376 YYZZ= -72.1137 XXYZ= 2.0758 YYXZ= -6.9578 ZZXY= 2.0647 N-N= 2.291551065556D+02 E-N=-9.962815960494D+02 KE= 2.309868164919D+02 Exact polarizability: 79.746 1.769 76.663 1.239 -0.009 49.704 Approx polarizability: 75.513 4.275 76.251 -2.573 1.732 44.330 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004177291 -0.030613776 0.012788452 2 1 0.001555509 0.023674720 -0.013996311 3 1 -0.008900293 0.008917667 0.004318898 4 6 -0.001182298 0.050635312 -0.008418823 5 1 -0.000636072 -0.001656688 0.009492987 6 6 0.012600666 -0.025087997 0.016002826 7 1 0.000323573 0.024622413 -0.013916045 8 1 0.008268732 0.004086359 0.005331424 9 1 0.008634481 -0.005474240 -0.004954064 10 6 0.006226719 0.022709059 -0.012478595 11 1 -0.001730239 -0.031604594 0.014011132 12 6 -0.006333162 -0.043063133 0.006839371 13 1 0.000308729 0.002337278 -0.009586357 14 6 -0.007450955 0.033142123 -0.013415698 15 1 0.000867571 -0.028633916 0.013084766 16 1 -0.008375672 -0.003990588 -0.005103963 ------------------------------------------------------------------- Cartesian Forces: Max 0.050635312 RMS 0.016618102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018777642 RMS 0.009138287 Search for a saddle point. Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04592 0.00711 0.01204 0.01463 0.01502 Eigenvalues --- 0.01706 0.02058 0.02221 0.02297 0.02336 Eigenvalues --- 0.02392 0.02885 0.03238 0.03311 0.03595 Eigenvalues --- 0.04497 0.08328 0.08866 0.10572 0.11048 Eigenvalues --- 0.11936 0.12303 0.12517 0.12726 0.15438 Eigenvalues --- 0.15637 0.17251 0.20196 0.29245 0.33829 Eigenvalues --- 0.34173 0.34759 0.35520 0.35836 0.35891 Eigenvalues --- 0.36134 0.36880 0.37403 0.37433 0.46695 Eigenvalues --- 0.48516 0.492521000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00211 0.00745 0.13213 -0.15007 -0.35074 R6 R7 R8 R9 R10 1 0.00172 -0.21921 -0.00728 -0.01132 -0.18662 R11 R12 R13 R14 R15 1 0.00057 -0.12545 0.16137 -0.01936 -0.14514 R16 R17 R18 R19 R20 1 -0.00932 0.00013 -0.01355 0.23153 0.37784 R21 R22 R23 R24 R25 1 -0.02676 -0.02891 0.03050 0.26603 -0.01030 R26 R27 R28 R29 R30 1 -0.00119 -0.12466 -0.00081 0.12818 0.00229 R31 A1 A2 A3 A4 1 0.01080 0.03321 -0.01553 -0.01741 -0.02941 A5 A6 A7 A8 A9 1 0.01361 0.01578 0.01285 0.01342 -0.02646 A10 A11 A12 A13 A14 1 -0.03538 0.01821 0.01743 0.02736 -0.01039 A15 A16 A17 A18 D1 1 -0.01700 -0.01454 -0.01355 0.02790 -0.11697 D2 D3 D4 D5 D6 1 -0.10552 0.18683 0.19829 -0.13346 0.18024 D7 D8 D9 D10 D11 1 -0.12197 0.19173 0.17543 0.19605 -0.11833 D12 D13 D14 D15 D16 1 -0.09770 -0.13625 0.15474 -0.11566 0.17533 RFO step: Lambda0=2.717541561D-05 Lambda=-4.10835321D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.03251415 RMS(Int)= 0.00113257 Iteration 2 RMS(Cart)= 0.00100881 RMS(Int)= 0.00065882 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00065882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05408 -0.01624 0.00000 -0.01446 -0.01440 2.03969 R2 2.05033 -0.01121 0.00000 -0.00923 -0.00907 2.04126 R3 2.61932 -0.01420 0.00000 -0.00665 -0.00692 2.61240 R4 5.08528 0.00231 0.00000 0.00078 0.00094 5.08623 R5 4.15740 -0.00067 0.00000 -0.04390 -0.04376 4.11364 R6 4.17077 0.01107 0.00000 0.06328 0.06285 4.23362 R7 4.91751 -0.00221 0.00000 -0.02672 -0.02709 4.89041 R8 4.72520 0.00439 0.00000 0.05722 0.05768 4.78288 R9 4.30884 0.00672 0.00000 0.03970 0.03945 4.34829 R10 4.73185 0.00275 0.00000 0.00468 0.00436 4.73621 R11 2.06098 -0.00952 0.00000 -0.01065 -0.01065 2.05033 R12 2.61932 -0.01877 0.00000 -0.00973 -0.00987 2.60945 R13 5.07180 0.00286 0.00000 0.00182 0.00167 5.07347 R14 4.58025 0.00593 0.00000 0.06731 0.06795 4.64820 R15 5.15767 -0.00185 0.00000 -0.01799 -0.01813 5.13954 R16 4.68023 0.00352 0.00000 0.05220 0.05311 4.73334 R17 2.05408 -0.01691 0.00000 -0.01540 -0.01534 2.03875 R18 2.05033 -0.00897 0.00000 -0.00739 -0.00718 2.04316 R19 4.86627 0.00048 0.00000 -0.01670 -0.01677 4.84950 R20 4.16983 0.00096 0.00000 -0.04249 -0.04240 4.12742 R21 4.05865 0.01385 0.00000 0.08307 0.08259 4.14124 R22 4.21903 0.01173 0.00000 0.07026 0.06993 4.28896 R23 4.95524 -0.00162 0.00000 0.01854 0.01915 4.97439 R24 4.91529 -0.00160 0.00000 -0.02993 -0.03031 4.88498 R25 2.05033 -0.01003 0.00000 -0.00825 -0.00822 2.04211 R26 2.05408 -0.01878 0.00000 -0.01665 -0.01653 2.03756 R27 2.61932 -0.01560 0.00000 -0.00874 -0.00912 2.61020 R28 2.06098 -0.00973 0.00000 -0.01074 -0.01074 2.05025 R29 2.61932 -0.01335 0.00000 -0.00608 -0.00645 2.61287 R30 2.05408 -0.01774 0.00000 -0.01554 -0.01541 2.03867 R31 2.05033 -0.00841 0.00000 -0.00735 -0.00714 2.04319 A1 2.04582 0.00010 0.00000 0.00540 0.00430 2.05012 A2 2.11426 -0.00054 0.00000 -0.00887 -0.01039 2.10387 A3 2.12311 0.00046 0.00000 0.00355 0.00234 2.12545 A4 2.05000 0.00604 0.00000 0.01302 0.01296 2.06296 A5 2.18318 -0.01201 0.00000 -0.02645 -0.02733 2.15586 A6 2.05000 0.00598 0.00000 0.01349 0.01343 2.06343 A7 2.11426 0.00269 0.00000 -0.00452 -0.00627 2.10799 A8 2.12311 -0.00189 0.00000 0.00137 0.00009 2.12319 A9 2.04582 -0.00079 0.00000 0.00321 0.00205 2.04787 A10 2.04582 0.00053 0.00000 0.00524 0.00429 2.05011 A11 2.12311 -0.00010 0.00000 0.00323 0.00225 2.12536 A12 2.11426 -0.00044 0.00000 -0.00855 -0.01016 2.10410 A13 2.05000 0.00633 0.00000 0.01345 0.01351 2.06351 A14 2.18318 -0.01234 0.00000 -0.02617 -0.02711 2.15607 A15 2.05000 0.00600 0.00000 0.01266 0.01271 2.06271 A16 2.11426 0.00003 0.00000 -0.00759 -0.00952 2.10474 A17 2.12311 -0.00071 0.00000 0.00206 0.00090 2.12401 A18 2.04582 0.00066 0.00000 0.00547 0.00444 2.05026 D1 3.14099 -0.00746 0.00000 -0.03928 -0.03930 3.10169 D2 0.00094 -0.01612 0.00000 -0.08859 -0.08818 -0.08724 D3 -0.00168 0.01004 0.00000 0.05706 0.05704 0.05536 D4 3.14146 0.00138 0.00000 0.00774 0.00816 -3.13357 D5 -0.00077 0.01726 0.00000 0.09513 0.09467 0.09391 D6 3.14159 -0.00038 0.00000 -0.00591 -0.00634 3.13525 D7 -3.14082 0.00860 0.00000 0.04581 0.04578 -3.09504 D8 0.00154 -0.00904 0.00000 -0.05523 -0.05524 -0.05369 D9 -0.00168 -0.00859 0.00000 -0.05461 -0.05443 -0.05611 D10 3.14146 -0.00081 0.00000 -0.00956 -0.00975 3.13171 D11 3.14099 0.00653 0.00000 0.03813 0.03819 -3.10401 D12 0.00094 0.01431 0.00000 0.08318 0.08287 0.08381 D13 -0.00077 -0.01616 0.00000 -0.08966 -0.08908 -0.08984 D14 3.14159 0.00154 0.00000 0.01039 0.01080 -3.13079 D15 -3.14082 -0.00838 0.00000 -0.04461 -0.04441 3.09796 D16 0.00154 0.00932 0.00000 0.05544 0.05547 0.05701 Item Value Threshold Converged? Maximum Force 0.018778 0.000450 NO RMS Force 0.009138 0.000300 NO Maximum Displacement 0.098006 0.001800 NO RMS Displacement 0.032778 0.001200 NO Predicted change in Energy=-1.475448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006332 -0.008350 0.000759 2 1 0 -0.024146 0.037844 1.078979 3 1 0 0.959017 0.018948 -0.483147 4 6 0 -1.184178 0.009705 -0.722737 5 1 0 -1.120785 -0.000361 -1.805826 6 6 0 -2.436555 -0.014640 -0.141587 7 1 0 -2.548958 0.037260 0.930144 8 1 0 -3.338790 0.006360 -0.736990 9 1 0 -3.332817 -2.204445 0.851929 10 6 0 -2.387148 -2.146195 0.332219 11 1 0 -2.412712 -2.121123 -0.745416 12 6 0 -1.182416 -2.211337 1.004714 13 1 0 -1.201847 -2.270615 2.087863 14 6 0 0.047560 -2.151951 0.375891 15 1 0 0.113403 -2.132655 -0.700743 16 1 0 0.973119 -2.215673 0.931132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079356 0.000000 3 H 1.080190 1.845862 0.000000 4 C 1.382422 2.143046 2.156565 0.000000 5 H 2.122691 3.086451 2.464839 1.084989 0.000000 6 C 2.434396 2.704118 3.412873 1.380861 2.121590 7 H 2.707541 2.529195 3.782012 2.143688 3.086523 8 H 3.413175 3.779630 4.305316 2.154662 2.462113 9 H 4.075883 4.003339 5.014554 3.463912 4.100577 10 C 3.216913 3.303249 4.068106 2.684767 3.283217 11 H 3.288047 3.700649 4.002155 2.459724 2.700218 12 C 2.691515 2.530993 3.431274 2.813738 3.576500 13 H 3.301984 2.780972 4.064667 3.619343 4.507930 14 C 2.176845 2.301017 2.506293 2.719728 3.279369 15 H 2.240338 2.810231 2.322026 2.504777 2.700205 16 H 2.587894 2.468752 2.644601 3.513050 4.096704 6 7 8 9 10 6 C 0.000000 7 H 1.078858 0.000000 8 H 1.081192 1.845027 0.000000 9 H 2.566244 2.376088 2.722565 0.000000 10 C 2.184138 2.269619 2.585019 1.080640 0.000000 11 H 2.191449 2.735815 2.320318 1.845277 1.078230 12 C 2.777112 2.632335 3.549883 2.155833 1.381257 13 H 3.403582 2.912268 4.210812 2.464335 2.121957 14 C 3.317636 3.441183 4.167035 3.414135 2.435106 15 H 3.361685 3.802169 4.061322 3.780526 2.705540 16 H 4.197755 4.180996 5.129583 4.306679 3.413929 11 12 13 14 15 11 H 0.000000 12 C 2.141197 0.000000 13 H 3.084803 1.084943 0.000000 14 C 2.703926 1.382673 2.122721 0.000000 15 H 2.526536 2.143343 3.086298 1.078818 0.000000 16 H 3.779365 2.156794 2.464045 1.081209 1.846353 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579417 -1.466374 0.319296 2 1 0 0.159949 -1.333672 1.304916 3 1 0 0.494726 -2.444778 -0.130553 4 6 0 1.291574 -0.446732 -0.284238 5 1 0 1.728609 -0.634115 -1.259475 6 6 0 1.430832 0.813573 0.262587 7 1 0 1.049917 1.033082 1.247805 8 1 0 2.000115 1.587464 -0.233380 9 1 0 -0.545489 2.449436 0.201662 10 6 0 -0.582289 1.475838 -0.265814 11 1 0 -0.088929 1.362381 -1.217813 12 6 0 -1.320899 0.439052 0.270285 13 1 0 -1.830678 0.606128 1.213319 14 6 0 -1.402828 -0.816559 -0.302878 15 1 0 -0.944675 -1.014458 -1.259319 16 1 0 -1.998392 -1.604256 0.137404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5478138 3.8785924 2.3986873 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0571678374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.584202987 A.U. after 15 cycles Convg = 0.2062D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002293990 -0.027050809 0.009871139 2 1 0.002462228 0.020474707 -0.008880327 3 1 -0.005710085 0.006997767 0.002939683 4 6 -0.000403000 0.042936344 -0.005376947 5 1 -0.000382349 -0.001471694 0.006160323 6 6 0.008213343 -0.021677706 0.011943674 7 1 -0.001105594 0.020837683 -0.008744347 8 1 0.005713115 0.002896526 0.003958066 9 1 0.005762702 -0.004119940 -0.003518178 10 6 0.003653286 0.020468584 -0.009409826 11 1 -0.002825987 -0.026921138 0.008333492 12 6 -0.004477406 -0.036862648 0.004525669 13 1 0.000242554 0.001876107 -0.006199400 14 6 -0.005278187 0.028785408 -0.009870016 15 1 0.002248779 -0.024217920 0.008162880 16 1 -0.005819409 -0.002951272 -0.003895886 ------------------------------------------------------------------- Cartesian Forces: Max 0.042936344 RMS 0.013759169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013917547 RMS 0.006607411 Search for a saddle point. Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04587 0.00769 0.01203 0.01463 0.01501 Eigenvalues --- 0.01664 0.02057 0.02221 0.02297 0.02335 Eigenvalues --- 0.02392 0.02884 0.03238 0.03309 0.03590 Eigenvalues --- 0.04517 0.08402 0.08863 0.10544 0.11026 Eigenvalues --- 0.11930 0.12292 0.12499 0.12713 0.15430 Eigenvalues --- 0.15628 0.17246 0.20210 0.29238 0.33826 Eigenvalues --- 0.34164 0.34750 0.35516 0.35835 0.35889 Eigenvalues --- 0.36111 0.36864 0.37388 0.37462 0.46692 Eigenvalues --- 0.48600 0.492831000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00208 0.00761 0.13189 -0.15082 -0.35087 R6 R7 R8 R9 R10 1 0.00127 -0.21960 -0.00595 -0.01128 -0.18726 R11 R12 R13 R14 R15 1 0.00053 -0.12647 0.16406 -0.01979 -0.14751 R16 R17 R18 R19 R20 1 -0.00726 0.00018 -0.01365 0.22974 0.37763 R21 R22 R23 R24 R25 1 -0.02621 -0.02881 0.03129 0.26589 -0.00950 R26 R27 R28 R29 R30 1 -0.00126 -0.12460 -0.00084 0.12762 0.00249 R31 A1 A2 A3 A4 1 0.01077 0.02563 -0.02448 -0.02521 -0.02875 A5 A6 A7 A8 A9 1 0.01274 0.01647 0.02088 0.02247 -0.01736 A10 A11 A12 A13 A14 1 -0.02779 0.02494 0.02551 0.02747 -0.01136 A15 A16 A17 A18 D1 1 -0.01690 -0.02411 -0.02086 0.02065 -0.11697 D2 D3 D4 D5 D6 1 -0.10493 0.18690 0.19895 -0.13254 0.18033 D7 D8 D9 D10 D11 1 -0.12165 0.19122 0.17380 0.19480 -0.11722 D12 D13 D14 D15 D16 1 -0.09622 -0.13557 0.15514 -0.11568 0.17503 RFO step: Lambda0=1.499971749D-05 Lambda=-3.22413607D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.02808818 RMS(Int)= 0.00100807 Iteration 2 RMS(Cart)= 0.00082851 RMS(Int)= 0.00061208 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00061208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03969 -0.01025 0.00000 -0.00841 -0.00837 2.03132 R2 2.04126 -0.00706 0.00000 -0.00535 -0.00526 2.03601 R3 2.61240 -0.00853 0.00000 -0.00256 -0.00273 2.60967 R4 5.08623 0.00141 0.00000 -0.00484 -0.00475 5.08148 R5 4.11364 -0.00225 0.00000 -0.05005 -0.04994 4.06370 R6 4.23362 0.00897 0.00000 0.05966 0.05928 4.29290 R7 4.89041 -0.00270 0.00000 -0.03240 -0.03264 4.85777 R8 4.78288 0.00541 0.00000 0.06507 0.06540 4.84828 R9 4.34829 0.00545 0.00000 0.03745 0.03725 4.38555 R10 4.73621 0.00163 0.00000 -0.00141 -0.00158 4.73463 R11 2.05033 -0.00616 0.00000 -0.00695 -0.00695 2.04339 R12 2.60945 -0.01143 0.00000 -0.00438 -0.00447 2.60498 R13 5.07347 0.00182 0.00000 -0.00407 -0.00424 5.06923 R14 4.64820 0.00685 0.00000 0.07586 0.07638 4.72458 R15 5.13954 -0.00193 0.00000 -0.02219 -0.02242 5.11712 R16 4.73334 0.00486 0.00000 0.06201 0.06276 4.79611 R17 2.03875 -0.01061 0.00000 -0.00881 -0.00877 2.02998 R18 2.04316 -0.00568 0.00000 -0.00450 -0.00435 2.03880 R19 4.84950 -0.00032 0.00000 -0.02107 -0.02108 4.82841 R20 4.12742 -0.00090 0.00000 -0.04765 -0.04758 4.07984 R21 4.14124 0.01137 0.00000 0.07925 0.07886 4.22010 R22 4.28896 0.00960 0.00000 0.06532 0.06508 4.35404 R23 4.97439 0.00023 0.00000 0.02691 0.02740 5.00179 R24 4.88498 -0.00219 0.00000 -0.03434 -0.03461 4.85037 R25 2.04211 -0.00634 0.00000 -0.00498 -0.00497 2.03715 R26 2.03756 -0.01177 0.00000 -0.00955 -0.00945 2.02811 R27 2.61020 -0.00950 0.00000 -0.00424 -0.00451 2.60568 R28 2.05025 -0.00630 0.00000 -0.00698 -0.00698 2.04327 R29 2.61287 -0.00798 0.00000 -0.00242 -0.00265 2.61022 R30 2.03867 -0.01116 0.00000 -0.00891 -0.00882 2.02985 R31 2.04319 -0.00530 0.00000 -0.00451 -0.00438 2.03881 A1 2.05012 -0.00015 0.00000 0.00164 0.00046 2.05058 A2 2.10387 -0.00110 0.00000 -0.00852 -0.00996 2.09391 A3 2.12545 0.00010 0.00000 -0.00066 -0.00189 2.12356 A4 2.06296 0.00408 0.00000 0.00841 0.00830 2.07126 A5 2.15586 -0.00842 0.00000 -0.01927 -0.02006 2.13580 A6 2.06343 0.00407 0.00000 0.00892 0.00880 2.07223 A7 2.10799 0.00102 0.00000 -0.00640 -0.00796 2.10002 A8 2.12319 -0.00143 0.00000 -0.00141 -0.00264 2.12055 A9 2.04787 -0.00079 0.00000 -0.00024 -0.00139 2.04648 A10 2.05011 0.00019 0.00000 0.00127 0.00027 2.05038 A11 2.12536 -0.00015 0.00000 -0.00014 -0.00113 2.12423 A12 2.10410 -0.00103 0.00000 -0.00819 -0.00967 2.09443 A13 2.06351 0.00435 0.00000 0.00894 0.00890 2.07241 A14 2.15607 -0.00870 0.00000 -0.01925 -0.02004 2.13603 A15 2.06271 0.00410 0.00000 0.00852 0.00846 2.07118 A16 2.10474 -0.00082 0.00000 -0.00810 -0.00985 2.09488 A17 2.12401 -0.00066 0.00000 -0.00124 -0.00241 2.12159 A18 2.05026 0.00025 0.00000 0.00118 0.00009 2.05035 D1 3.10169 -0.00614 0.00000 -0.03924 -0.03920 3.06249 D2 -0.08724 -0.01304 0.00000 -0.08818 -0.08783 -0.17507 D3 0.05536 0.00846 0.00000 0.05640 0.05627 0.11164 D4 -3.13357 0.00155 0.00000 0.00745 0.00764 -3.12592 D5 0.09391 0.01392 0.00000 0.09240 0.09197 0.18587 D6 3.13525 -0.00071 0.00000 -0.00486 -0.00511 3.13014 D7 -3.09504 0.00701 0.00000 0.04343 0.04330 -3.05174 D8 -0.05369 -0.00762 0.00000 -0.05383 -0.05378 -0.10747 D9 -0.05611 -0.00726 0.00000 -0.05330 -0.05310 -0.10921 D10 3.13171 -0.00099 0.00000 -0.00732 -0.00739 3.12431 D11 -3.10401 0.00545 0.00000 0.03776 0.03773 -3.06628 D12 0.08381 0.01172 0.00000 0.08374 0.08343 0.16724 D13 -0.08984 -0.01309 0.00000 -0.08897 -0.08846 -0.17830 D14 -3.13079 0.00171 0.00000 0.00892 0.00914 -3.12165 D15 3.09796 -0.00684 0.00000 -0.04302 -0.04280 3.05516 D16 0.05701 0.00797 0.00000 0.05487 0.05480 0.11181 Item Value Threshold Converged? Maximum Force 0.013918 0.000450 NO RMS Force 0.006607 0.000300 NO Maximum Displacement 0.094437 0.001800 NO RMS Displacement 0.028238 0.001200 NO Predicted change in Energy=-1.146585D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008640 -0.018328 0.003173 2 1 0 -0.036530 0.074573 1.073715 3 1 0 0.955058 0.034601 -0.475672 4 6 0 -1.182395 0.019673 -0.723434 5 1 0 -1.125197 -0.000978 -1.803035 6 6 0 -2.423064 -0.028790 -0.124572 7 1 0 -2.515378 0.073139 0.940806 8 1 0 -3.331340 0.012375 -0.705382 9 1 0 -3.332109 -2.220910 0.822378 10 6 0 -2.382318 -2.141356 0.318714 11 1 0 -2.386673 -2.171097 -0.754094 12 6 0 -1.189136 -2.216534 1.005695 13 1 0 -1.212768 -2.255948 2.085968 14 6 0 0.035646 -2.136393 0.372138 15 1 0 0.089914 -2.176247 -0.699902 16 1 0 0.961346 -2.215007 0.920686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074928 0.000000 3 H 1.077408 1.839958 0.000000 4 C 1.380978 2.132080 2.151817 0.000000 5 H 2.123532 3.076784 2.467918 1.081313 0.000000 6 C 2.417823 2.672474 3.396910 1.378494 2.121903 7 H 2.677920 2.482409 3.748576 2.132932 3.076811 8 H 3.397547 3.744974 4.292607 2.149034 2.464161 9 H 4.070369 4.024084 5.015183 3.468575 4.085505 10 C 3.200181 3.314074 4.062501 2.682523 3.265485 11 H 3.295892 3.729221 4.013700 2.500140 2.720481 12 C 2.689002 2.565599 3.443781 2.826757 3.577952 13 H 3.285559 2.799914 4.063014 3.615537 4.496321 14 C 2.150418 2.320731 2.505458 2.707863 3.261738 15 H 2.271705 2.868432 2.384660 2.537989 2.724921 16 H 2.570623 2.502269 2.647753 3.506073 4.083411 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.078889 1.838321 0.000000 9 H 2.555086 2.437978 2.705848 0.000000 10 C 2.158957 2.304060 2.566705 1.078012 0.000000 11 H 2.233182 2.815288 2.379563 1.838911 1.073229 12 C 2.754325 2.646835 3.533392 2.150804 1.378868 13 H 3.363262 2.903935 4.174359 2.467690 2.122301 14 C 3.276274 3.422447 4.137010 3.398769 2.418559 15 H 3.355241 3.813032 4.061414 3.745607 2.674085 16 H 4.162492 4.162166 5.102204 4.294584 3.398217 11 12 13 14 15 11 H 0.000000 12 C 2.129088 0.000000 13 H 3.074280 1.081249 0.000000 14 C 2.671560 1.381271 2.123686 0.000000 15 H 2.477186 2.132289 3.076427 1.074152 0.000000 16 H 3.743801 2.152162 2.467048 1.078891 1.840435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696187 -1.407530 0.307572 2 1 0 0.319467 -1.316497 1.310201 3 1 0 0.713466 -2.392049 -0.129730 4 6 0 1.331852 -0.337276 -0.290414 5 1 0 1.767968 -0.474329 -1.270341 6 6 0 1.334305 0.924186 0.265422 7 1 0 0.983444 1.075119 1.269443 8 1 0 1.844433 1.748136 -0.208788 9 1 0 -0.754331 2.393491 0.180511 10 6 0 -0.699796 1.414234 -0.266916 11 1 0 -0.259420 1.339494 -1.242776 12 6 0 -1.355283 0.330675 0.278535 13 1 0 -1.852003 0.449304 1.231581 14 6 0 -1.311330 -0.925578 -0.294005 15 1 0 -0.894426 -1.054696 -1.275495 16 1 0 -1.844216 -1.760238 0.134225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5842229 3.9030076 2.4230483 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7497147791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.595508280 A.U. after 14 cycles Convg = 0.7202D-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 -0.001257819 -0.023321978 0.007505775 2 1 0.003062143 0.017233310 -0.005570685 3 1 -0.003582945 0.005293850 0.002192247 4 6 -0.000022638 0.035827958 -0.003437337 5 1 -0.000237014 -0.001278996 0.003951184 6 6 0.005247920 -0.018224486 0.008609679 7 1 -0.002016799 0.017062070 -0.005379219 8 1 0.003940575 0.001953495 0.003093806 9 1 0.003793961 -0.002950258 -0.002632527 10 6 0.002029992 0.018037564 -0.006980567 11 1 -0.003444173 -0.022403621 0.004722030 12 6 -0.003058369 -0.031104440 0.003232983 13 1 0.000177260 0.001516445 -0.003963982 14 6 -0.003729148 0.024436882 -0.007264853 15 1 0.003118301 -0.020066361 0.005059983 16 1 -0.004021246 -0.002011433 -0.003138518 ------------------------------------------------------------------- Cartesian Forces: Max 0.035827958 RMS 0.011333984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010879329 RMS 0.004828999 Search for a saddle point. Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04573 0.00884 0.01202 0.01470 0.01514 Eigenvalues --- 0.01648 0.02055 0.02218 0.02301 0.02335 Eigenvalues --- 0.02392 0.02882 0.03249 0.03306 0.03585 Eigenvalues --- 0.04578 0.08511 0.08856 0.10466 0.10964 Eigenvalues --- 0.11916 0.12266 0.12452 0.12684 0.15404 Eigenvalues --- 0.15602 0.17234 0.20220 0.29218 0.33816 Eigenvalues --- 0.34137 0.34735 0.35504 0.35829 0.35885 Eigenvalues --- 0.36040 0.36825 0.37328 0.37499 0.46683 Eigenvalues --- 0.48728 0.493731000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00201 0.00761 0.13153 -0.15194 -0.35239 R6 R7 R8 R9 R10 1 0.00174 -0.22067 -0.00395 -0.01065 -0.18801 R11 R12 R13 R14 R15 1 0.00047 -0.12731 0.16623 -0.01913 -0.15040 R16 R17 R18 R19 R20 1 -0.00457 0.00020 -0.01361 0.22763 0.37669 R21 R22 R23 R24 R25 1 -0.02430 -0.02754 0.03256 0.26490 -0.00876 R26 R27 R28 R29 R30 1 -0.00136 -0.12453 -0.00089 0.12697 0.00263 R31 A1 A2 A3 A4 1 0.01062 0.01785 -0.03375 -0.03324 -0.02801 A5 A6 A7 A8 A9 1 0.01167 0.01724 0.02845 0.03120 -0.00830 A10 A11 A12 A13 A14 1 -0.02015 0.03156 0.03326 0.02765 -0.01258 A15 A16 A17 A18 D1 1 -0.01673 -0.03389 -0.02825 0.01331 -0.11734 D2 D3 D4 D5 D6 1 -0.10547 0.18733 0.19921 -0.12989 0.17984 D7 D8 D9 D10 D11 1 -0.12039 0.18933 0.17110 0.19325 -0.11533 D12 D13 D14 D15 D16 1 -0.09318 -0.13594 0.15528 -0.11605 0.17518 RFO step: Lambda0=1.724743005D-05 Lambda=-2.43590925D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.02410348 RMS(Int)= 0.00086764 Iteration 2 RMS(Cart)= 0.00065029 RMS(Int)= 0.00054853 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00054853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03132 -0.00628 0.00000 -0.00450 -0.00448 2.02684 R2 2.03601 -0.00434 0.00000 -0.00290 -0.00287 2.03314 R3 2.60967 -0.00468 0.00000 0.00015 0.00009 2.60976 R4 5.08148 0.00077 0.00000 -0.00710 -0.00709 5.07439 R5 4.06370 -0.00301 0.00000 -0.05146 -0.05130 4.01240 R6 4.29290 0.00698 0.00000 0.05520 0.05486 4.34776 R7 4.85777 -0.00281 0.00000 -0.03548 -0.03560 4.82217 R8 4.84828 0.00569 0.00000 0.07293 0.07312 4.92140 R9 4.38555 0.00421 0.00000 0.03451 0.03440 4.41994 R10 4.73463 0.00080 0.00000 -0.00531 -0.00537 4.72926 R11 2.04339 -0.00393 0.00000 -0.00455 -0.00455 2.03884 R12 2.60498 -0.00655 0.00000 0.00002 -0.00002 2.60495 R13 5.06923 0.00108 0.00000 -0.00773 -0.00793 5.06130 R14 4.72458 0.00702 0.00000 0.08575 0.08615 4.81073 R15 5.11712 -0.00181 0.00000 -0.02234 -0.02262 5.09450 R16 4.79611 0.00546 0.00000 0.07297 0.07352 4.86962 R17 2.02998 -0.00639 0.00000 -0.00428 -0.00426 2.02572 R18 2.03880 -0.00361 0.00000 -0.00284 -0.00275 2.03606 R19 4.82841 -0.00075 0.00000 -0.02531 -0.02531 4.80310 R20 4.07984 -0.00186 0.00000 -0.05191 -0.05179 4.02805 R21 4.22010 0.00894 0.00000 0.07394 0.07366 4.29376 R22 4.35404 0.00741 0.00000 0.05691 0.05675 4.41079 R23 5.00179 0.00148 0.00000 0.03614 0.03646 5.03826 R24 4.85037 -0.00233 0.00000 -0.03746 -0.03763 4.81274 R25 2.03715 -0.00394 0.00000 -0.00284 -0.00284 2.03431 R26 2.02811 -0.00711 0.00000 -0.00481 -0.00474 2.02337 R27 2.60568 -0.00529 0.00000 0.00005 -0.00011 2.60557 R28 2.04327 -0.00402 0.00000 -0.00459 -0.00459 2.03868 R29 2.61022 -0.00428 0.00000 0.00017 0.00007 2.61029 R30 2.02985 -0.00683 0.00000 -0.00464 -0.00455 2.02530 R31 2.03881 -0.00331 0.00000 -0.00286 -0.00279 2.03602 A1 2.05058 -0.00058 0.00000 -0.00401 -0.00516 2.04543 A2 2.09391 -0.00110 0.00000 -0.00607 -0.00734 2.08657 A3 2.12356 -0.00021 0.00000 -0.00453 -0.00566 2.11791 A4 2.07126 0.00255 0.00000 0.00404 0.00387 2.07513 A5 2.13580 -0.00555 0.00000 -0.01226 -0.01293 2.12287 A6 2.07223 0.00255 0.00000 0.00421 0.00403 2.07625 A7 2.10002 0.00021 0.00000 -0.00554 -0.00688 2.09314 A8 2.12055 -0.00115 0.00000 -0.00461 -0.00575 2.11480 A9 2.04648 -0.00097 0.00000 -0.00506 -0.00617 2.04031 A10 2.05038 -0.00027 0.00000 -0.00395 -0.00497 2.04541 A11 2.12423 -0.00027 0.00000 -0.00388 -0.00487 2.11936 A12 2.09443 -0.00105 0.00000 -0.00595 -0.00730 2.08713 A13 2.07241 0.00281 0.00000 0.00441 0.00426 2.07667 A14 2.13603 -0.00584 0.00000 -0.01261 -0.01328 2.12275 A15 2.07118 0.00263 0.00000 0.00449 0.00433 2.07550 A16 2.09488 -0.00100 0.00000 -0.00592 -0.00740 2.08749 A17 2.12159 -0.00069 0.00000 -0.00464 -0.00569 2.11590 A18 2.05035 -0.00029 0.00000 -0.00470 -0.00574 2.04461 D1 3.06249 -0.00492 0.00000 -0.03825 -0.03815 3.02434 D2 -0.17507 -0.01034 0.00000 -0.08721 -0.08692 -0.26198 D3 0.11164 0.00686 0.00000 0.05331 0.05312 0.16476 D4 -3.12592 0.00144 0.00000 0.00435 0.00436 -3.12156 D5 0.18587 0.01088 0.00000 0.08950 0.08914 0.27502 D6 3.13014 -0.00073 0.00000 -0.00304 -0.00312 3.12703 D7 -3.05174 0.00545 0.00000 0.04051 0.04034 -3.01140 D8 -0.10747 -0.00615 0.00000 -0.05203 -0.05192 -0.15939 D9 -0.10921 -0.00588 0.00000 -0.05187 -0.05167 -0.16088 D10 3.12431 -0.00087 0.00000 -0.00436 -0.00434 3.11997 D11 -3.06628 0.00438 0.00000 0.03753 0.03741 -3.02887 D12 0.16724 0.00940 0.00000 0.08504 0.08474 0.25199 D13 -0.17830 -0.01036 0.00000 -0.08756 -0.08718 -0.26548 D14 -3.12165 0.00154 0.00000 0.00440 0.00445 -3.11720 D15 3.05516 -0.00536 0.00000 -0.04008 -0.03988 3.01528 D16 0.11181 0.00653 0.00000 0.05188 0.05175 0.16356 Item Value Threshold Converged? Maximum Force 0.010879 0.000450 NO RMS Force 0.004829 0.000300 NO Maximum Displacement 0.090086 0.001800 NO RMS Displacement 0.024173 0.001200 NO Predicted change in Energy=-8.868041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007585 -0.028948 0.006519 2 1 0 -0.035864 0.109126 1.069776 3 1 0 0.952124 0.047049 -0.473818 4 6 0 -1.180968 0.029746 -0.719398 5 1 0 -1.129663 -0.000775 -1.796652 6 6 0 -2.414042 -0.043619 -0.107549 7 1 0 -2.495561 0.105040 0.950922 8 1 0 -3.324967 0.016298 -0.679817 9 1 0 -3.332160 -2.233469 0.798985 10 6 0 -2.381182 -2.134759 0.304240 11 1 0 -2.373864 -2.218768 -0.763158 12 6 0 -1.195193 -2.221907 1.002059 13 1 0 -1.223332 -2.241790 2.080330 14 6 0 0.027603 -2.121000 0.367558 15 1 0 0.080424 -2.217217 -0.698550 16 1 0 0.950645 -2.212232 0.915735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072558 0.000000 3 H 1.075890 1.833755 0.000000 4 C 1.381024 2.125726 2.147251 0.000000 5 H 2.123977 3.069998 2.466985 1.078906 0.000000 6 C 2.409204 2.658036 3.387248 1.378483 2.122389 7 H 2.664559 2.462570 3.730922 2.126921 3.070185 8 H 3.387938 3.726646 4.282159 2.144406 2.463122 9 H 4.067027 4.052980 5.017557 3.472068 4.071025 10 C 3.187011 3.334904 4.059136 2.678326 3.245602 11 H 3.314663 3.774253 4.034828 2.545728 2.745112 12 C 2.685252 2.604293 3.455045 2.834353 3.573584 13 H 3.267323 2.821012 4.061411 3.605572 4.479052 14 C 2.123269 2.338932 2.502616 2.695891 3.243212 15 H 2.300736 2.924444 2.436650 2.576894 2.753680 16 H 2.551785 2.526982 2.652397 3.499128 4.071273 6 7 8 9 10 6 C 0.000000 7 H 1.071963 0.000000 8 H 1.077434 1.831693 0.000000 9 H 2.541690 2.488294 2.692278 0.000000 10 C 2.131553 2.334091 2.546791 1.076511 0.000000 11 H 2.272160 2.890149 2.430445 1.832713 1.070723 12 C 2.731623 2.666131 3.517699 2.146626 1.378810 13 H 3.322132 2.898575 4.139352 2.467604 2.122868 14 C 3.240814 3.414957 4.111540 3.389216 2.409657 15 H 3.360978 3.840486 4.072545 3.726742 2.659303 16 H 4.131721 4.152990 5.078680 4.284449 3.388363 11 12 13 14 15 11 H 0.000000 12 C 2.122561 0.000000 13 H 3.067519 1.078821 0.000000 14 C 2.656148 1.381305 2.124386 0.000000 15 H 2.455139 2.125862 3.069618 1.071743 0.000000 16 H 3.724390 2.147596 2.466441 1.077417 1.833909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775874 -1.360233 0.295555 2 1 0 0.444941 -1.304580 1.314263 3 1 0 0.874371 -2.340592 -0.136572 4 6 0 1.355234 -0.253792 -0.293817 5 1 0 1.783026 -0.352050 -1.279402 6 6 0 1.252422 1.001198 0.267115 7 1 0 0.942646 1.107026 1.287871 8 1 0 1.718632 1.857148 -0.192082 9 1 0 -0.905263 2.340872 0.167843 10 6 0 -0.778889 1.364305 -0.267153 11 1 0 -0.394560 1.319346 -1.265511 12 6 0 -1.373592 0.249189 0.284175 13 1 0 -1.850603 0.333776 1.248105 14 6 0 -1.234803 -1.001762 -0.284913 15 1 0 -0.870143 -1.089176 -1.288913 16 1 0 -1.720522 -1.865195 0.138628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6017064 3.9334010 2.4430293 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2395221454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.604254337 A.U. after 13 cycles Convg = 0.2816D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000985520 -0.019163178 0.005418659 2 1 0.003152850 0.013891397 -0.003396898 3 1 -0.002130188 0.003705409 0.001677586 4 6 0.000137931 0.029151867 -0.002075339 5 1 -0.000148193 -0.001033325 0.002456819 6 6 0.003445624 -0.014820057 0.005891185 7 1 -0.002304011 0.013325955 -0.003229870 8 1 0.002619875 0.001165386 0.002391456 9 1 0.002421111 -0.001902160 -0.001989717 10 6 0.001359601 0.015373116 -0.004876374 11 1 -0.003503374 -0.017923310 0.002494566 12 6 -0.002028251 -0.025570063 0.002226344 13 1 0.000122593 0.001162443 -0.002458128 14 6 -0.002818402 0.019805078 -0.005120947 15 1 0.003320074 -0.015998211 0.003073951 16 1 -0.002661720 -0.001170347 -0.002483293 ------------------------------------------------------------------- Cartesian Forces: Max 0.029151867 RMS 0.009095264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008296352 RMS 0.003544186 Search for a saddle point. Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04551 0.00960 0.01202 0.01474 0.01531 Eigenvalues --- 0.01682 0.02050 0.02213 0.02302 0.02340 Eigenvalues --- 0.02394 0.02878 0.03271 0.03302 0.03576 Eigenvalues --- 0.04674 0.08481 0.08836 0.10343 0.10864 Eigenvalues --- 0.11898 0.12225 0.12387 0.12656 0.15360 Eigenvalues --- 0.15559 0.17219 0.20212 0.29186 0.33799 Eigenvalues --- 0.34093 0.34716 0.35486 0.35807 0.35876 Eigenvalues --- 0.35930 0.36772 0.37213 0.37518 0.46673 Eigenvalues --- 0.48750 0.494141000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00194 0.00741 0.13132 -0.15329 -0.35411 R6 R7 R8 R9 R10 1 0.00211 -0.22171 -0.00214 -0.01008 -0.18846 R11 R12 R13 R14 R15 1 0.00043 -0.12804 0.16786 -0.01782 -0.15350 R16 R17 R18 R19 R20 1 -0.00198 0.00021 -0.01340 0.22568 0.37545 R21 R22 R23 R24 R25 1 -0.02209 -0.02599 0.03436 0.26367 -0.00802 R26 R27 R28 R29 R30 1 -0.00147 -0.12449 -0.00092 0.12652 0.00278 R31 A1 A2 A3 A4 1 0.01033 0.00984 -0.04254 -0.04132 -0.02743 A5 A6 A7 A8 A9 1 0.01091 0.01781 0.03566 0.03940 0.00051 A10 A11 A12 A13 A14 1 -0.01255 0.03796 0.04080 0.02762 -0.01353 A15 A16 A17 A18 D1 1 -0.01672 -0.04298 -0.03556 0.00589 -0.11779 D2 D3 D4 D5 D6 1 -0.10601 0.18724 0.19902 -0.12729 0.17868 D7 D8 D9 D10 D11 1 -0.11915 0.18682 0.16807 0.19135 -0.11351 D12 D13 D14 D15 D16 1 -0.09022 -0.13629 0.15508 -0.11646 0.17491 RFO step: Lambda0=1.657874115D-05 Lambda=-1.75047538D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.02141774 RMS(Int)= 0.00076392 Iteration 2 RMS(Cart)= 0.00054947 RMS(Int)= 0.00049097 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00049097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02684 -0.00365 0.00000 -0.00184 -0.00182 2.02502 R2 2.03314 -0.00251 0.00000 -0.00121 -0.00121 2.03192 R3 2.60976 -0.00247 0.00000 0.00162 0.00160 2.61136 R4 5.07439 0.00045 0.00000 -0.00657 -0.00662 5.06777 R5 4.01240 -0.00299 0.00000 -0.05064 -0.05046 3.96193 R6 4.34776 0.00519 0.00000 0.05052 0.05019 4.39795 R7 4.82217 -0.00258 0.00000 -0.03872 -0.03879 4.78339 R8 4.92140 0.00518 0.00000 0.07707 0.07722 4.99862 R9 4.41994 0.00314 0.00000 0.03159 0.03150 4.45144 R10 4.72926 0.00022 0.00000 -0.01074 -0.01074 4.71852 R11 2.03884 -0.00243 0.00000 -0.00299 -0.00299 2.03585 R12 2.60495 -0.00364 0.00000 0.00260 0.00258 2.60754 R13 5.06130 0.00068 0.00000 -0.00748 -0.00771 5.05359 R14 4.81073 0.00640 0.00000 0.09337 0.09373 4.90446 R15 5.09450 -0.00138 0.00000 -0.01848 -0.01878 5.07572 R16 4.86962 0.00521 0.00000 0.08082 0.08127 4.95090 R17 2.02572 -0.00362 0.00000 -0.00130 -0.00129 2.02443 R18 2.03606 -0.00223 0.00000 -0.00168 -0.00162 2.03444 R19 4.80310 -0.00096 0.00000 -0.03055 -0.03056 4.77254 R20 4.02805 -0.00208 0.00000 -0.05389 -0.05374 3.97431 R21 4.29376 0.00668 0.00000 0.06716 0.06689 4.36065 R22 4.41079 0.00530 0.00000 0.04586 0.04575 4.45654 R23 5.03826 0.00204 0.00000 0.04342 0.04366 5.08192 R24 4.81274 -0.00210 0.00000 -0.03984 -0.03995 4.77279 R25 2.03431 -0.00234 0.00000 -0.00136 -0.00136 2.03295 R26 2.02337 -0.00406 0.00000 -0.00158 -0.00151 2.02186 R27 2.60557 -0.00283 0.00000 0.00258 0.00248 2.60805 R28 2.03868 -0.00248 0.00000 -0.00303 -0.00303 2.03565 R29 2.61029 -0.00218 0.00000 0.00160 0.00156 2.61185 R30 2.02530 -0.00398 0.00000 -0.00173 -0.00165 2.02365 R31 2.03602 -0.00196 0.00000 -0.00167 -0.00163 2.03440 A1 2.04543 -0.00088 0.00000 -0.00903 -0.01007 2.03536 A2 2.08657 -0.00090 0.00000 -0.00443 -0.00553 2.08104 A3 2.11791 -0.00038 0.00000 -0.00695 -0.00793 2.10998 A4 2.07513 0.00153 0.00000 0.00110 0.00088 2.07601 A5 2.12287 -0.00359 0.00000 -0.00838 -0.00905 2.11382 A6 2.07625 0.00151 0.00000 0.00099 0.00076 2.07702 A7 2.09314 -0.00021 0.00000 -0.00520 -0.00633 2.08682 A8 2.11480 -0.00087 0.00000 -0.00666 -0.00766 2.10714 A9 2.04031 -0.00104 0.00000 -0.00910 -0.01011 2.03019 A10 2.04541 -0.00061 0.00000 -0.00868 -0.00967 2.03574 A11 2.11936 -0.00036 0.00000 -0.00661 -0.00754 2.11181 A12 2.08713 -0.00087 0.00000 -0.00467 -0.00591 2.08122 A13 2.07667 0.00176 0.00000 0.00128 0.00104 2.07772 A14 2.12275 -0.00390 0.00000 -0.00900 -0.00965 2.11310 A15 2.07550 0.00164 0.00000 0.00166 0.00142 2.07692 A16 2.08749 -0.00092 0.00000 -0.00452 -0.00576 2.08173 A17 2.11590 -0.00066 0.00000 -0.00664 -0.00752 2.10838 A18 2.04461 -0.00066 0.00000 -0.00954 -0.01045 2.03417 D1 3.02434 -0.00379 0.00000 -0.03702 -0.03688 2.98746 D2 -0.26198 -0.00806 0.00000 -0.08759 -0.08731 -0.34929 D3 0.16476 0.00528 0.00000 0.04898 0.04876 0.21352 D4 -3.12156 0.00101 0.00000 -0.00158 -0.00167 -3.12324 D5 0.27502 0.00830 0.00000 0.08792 0.08759 0.36260 D6 3.12703 -0.00043 0.00000 0.00159 0.00160 3.12863 D7 -3.01140 0.00403 0.00000 0.03733 0.03714 -2.97426 D8 -0.15939 -0.00470 0.00000 -0.04900 -0.04885 -0.20824 D9 -0.16088 -0.00456 0.00000 -0.04954 -0.04932 -0.21020 D10 3.11997 -0.00051 0.00000 0.00115 0.00122 3.12119 D11 -3.02887 0.00340 0.00000 0.03725 0.03709 -2.99178 D12 0.25199 0.00745 0.00000 0.08794 0.08763 0.33961 D13 -0.26548 -0.00806 0.00000 -0.08769 -0.08737 -0.35285 D14 -3.11720 0.00103 0.00000 -0.00285 -0.00287 -3.12008 D15 3.01528 -0.00402 0.00000 -0.03701 -0.03683 2.97845 D16 0.16356 0.00506 0.00000 0.04783 0.04767 0.21123 Item Value Threshold Converged? Maximum Force 0.008296 0.000450 NO RMS Force 0.003544 0.000300 NO Maximum Displacement 0.085032 0.001800 NO RMS Displacement 0.021468 0.001200 NO Predicted change in Energy=-6.694158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005235 -0.039840 0.010561 2 1 0 -0.027440 0.140809 1.066586 3 1 0 0.949648 0.055405 -0.474502 4 6 0 -1.179785 0.041513 -0.712892 5 1 0 -1.133447 0.002273 -1.788505 6 6 0 -2.407992 -0.058603 -0.092033 7 1 0 -2.486048 0.132526 0.959166 8 1 0 -3.319367 0.017523 -0.660030 9 1 0 -3.332156 -2.240653 0.781368 10 6 0 -2.381838 -2.126517 0.290256 11 1 0 -2.370609 -2.263765 -0.770768 12 6 0 -1.200215 -2.229098 0.995933 13 1 0 -1.232497 -2.229955 2.072667 14 6 0 0.021993 -2.106505 0.362324 15 1 0 0.080167 -2.255473 -0.696537 16 1 0 0.941236 -2.206866 0.913589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071595 0.000000 3 H 1.075248 1.826731 0.000000 4 C 1.381871 2.122334 2.142780 0.000000 5 H 2.123975 3.064961 2.463475 1.077325 0.000000 6 C 2.405019 2.655032 3.381276 1.379849 2.122778 7 H 2.661577 2.460968 3.723621 2.123767 3.065320 8 H 3.381782 3.719300 4.273212 2.140370 2.460068 9 H 4.062773 4.083364 5.018260 3.474738 4.058237 10 C 3.175010 3.359560 4.055173 2.674246 3.226681 11 H 3.339358 3.827309 4.060841 2.595327 2.775120 12 C 2.681750 2.645156 3.464540 2.841861 3.568833 13 H 3.248855 2.843393 4.058657 3.594675 4.461088 14 C 2.096565 2.355599 2.496933 2.685953 3.226152 15 H 2.327297 2.976970 2.479002 2.619903 2.786157 16 H 2.531259 2.544272 2.654192 3.492761 4.060285 6 7 8 9 10 6 C 0.000000 7 H 1.071281 0.000000 8 H 1.076578 1.824677 0.000000 9 H 2.525521 2.525766 2.679021 0.000000 10 C 2.103116 2.358299 2.525651 1.075790 0.000000 11 H 2.307557 2.957737 2.473192 1.825989 1.069923 12 C 2.711724 2.689235 3.504330 2.142743 1.380122 13 H 3.283670 2.896997 4.107776 2.464982 2.123364 14 C 3.210167 3.414637 4.089180 3.382885 2.404994 15 H 3.373811 3.876771 4.089582 3.718652 2.655533 16 H 4.104101 4.149832 5.057363 4.275571 3.381984 11 12 13 14 15 11 H 0.000000 12 C 2.119495 0.000000 13 H 3.062935 1.077218 0.000000 14 C 2.652013 1.382129 2.124678 0.000000 15 H 2.451914 2.122387 3.064674 1.070870 0.000000 16 H 3.715995 2.143149 2.463556 1.076556 1.826556 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839351 -1.317552 0.284306 2 1 0 0.554563 -1.294289 1.317104 3 1 0 1.007526 -2.287907 -0.147305 4 6 0 1.372116 -0.181517 -0.294618 5 1 0 1.788764 -0.247813 -1.285899 6 6 0 1.177153 1.063565 0.267293 7 1 0 0.911034 1.140678 1.302125 8 1 0 1.605017 1.943182 -0.182401 9 1 0 -1.029235 2.287957 0.162563 10 6 0 -0.840974 1.319490 -0.266335 11 1 0 -0.513770 1.301260 -1.284834 12 6 0 -1.386102 0.178822 0.287244 13 1 0 -1.840957 0.236505 1.262015 14 6 0 -1.164806 -1.063581 -0.276443 15 1 0 -0.855093 -1.126736 -1.299601 16 1 0 -1.608272 -1.948197 0.147545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6097767 3.9635854 2.4586396 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5840406389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.610859592 A.U. after 13 cycles Convg = 0.1718D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000792980 -0.014569113 0.003612336 2 1 0.002858148 0.010447191 -0.001930420 3 1 -0.001171664 0.002297281 0.001246957 4 6 0.000213271 0.022399379 -0.001147803 5 1 -0.000091074 -0.000737550 0.001421002 6 6 0.002081850 -0.011353382 0.003737152 7 1 -0.002179440 0.009686022 -0.001841787 8 1 0.001640703 0.000543249 0.001753388 9 1 0.001466394 -0.001010157 -0.001462134 10 6 0.000891557 0.012239182 -0.003137339 11 1 -0.003183079 -0.013439024 0.001151278 12 6 -0.001232510 -0.019741022 0.001438465 13 1 0.000082001 0.000796441 -0.001417742 14 6 -0.001973616 0.014889328 -0.003339445 15 1 0.003051610 -0.011953292 0.001766618 16 1 -0.001661171 -0.000494535 -0.001850526 ------------------------------------------------------------------- Cartesian Forces: Max 0.022399379 RMS 0.006874331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005937844 RMS 0.002498808 Search for a saddle point. Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04525 0.01006 0.01202 0.01474 0.01535 Eigenvalues --- 0.01704 0.02043 0.02206 0.02296 0.02343 Eigenvalues --- 0.02406 0.02874 0.03286 0.03299 0.03564 Eigenvalues --- 0.04768 0.08411 0.08807 0.10176 0.10725 Eigenvalues --- 0.11875 0.12165 0.12313 0.12624 0.15296 Eigenvalues --- 0.15496 0.17199 0.20199 0.29140 0.33776 Eigenvalues --- 0.34037 0.34692 0.35463 0.35696 0.35847 Eigenvalues --- 0.35883 0.36715 0.37047 0.37518 0.46660 Eigenvalues --- 0.48741 0.494451000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00191 0.00707 0.13124 -0.15455 -0.35519 R6 R7 R8 R9 R10 1 0.00182 -0.22226 -0.00127 -0.00994 -0.18856 R11 R12 R13 R14 R15 1 0.00041 -0.12873 0.16967 -0.01681 -0.15617 R16 R17 R18 R19 R20 1 -0.00020 0.00023 -0.01306 0.22417 0.37466 R21 R22 R23 R24 R25 1 -0.02044 -0.02515 0.03629 0.26281 -0.00726 R26 R27 R28 R29 R30 1 -0.00157 -0.12447 -0.00094 0.12627 0.00296 R31 A1 A2 A3 A4 1 0.00993 0.00184 -0.05063 -0.04893 -0.02691 A5 A6 A7 A8 A9 1 0.01037 0.01825 0.04243 0.04706 0.00891 A10 A11 A12 A13 A14 1 -0.00509 0.04415 0.04819 0.02746 -0.01437 A15 A16 A17 A18 D1 1 -0.01679 -0.05120 -0.04235 -0.00138 -0.11783 D2 D3 D4 D5 D6 1 -0.10582 0.18615 0.19816 -0.12542 0.17724 D7 D8 D9 D10 D11 1 -0.11834 0.18432 0.16515 0.18937 -0.11209 D12 D13 D14 D15 D16 1 -0.08787 -0.13595 0.15428 -0.11645 0.17377 RFO step: Lambda0=1.003651240D-05 Lambda=-1.13846591D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.01958619 RMS(Int)= 0.00067372 Iteration 2 RMS(Cart)= 0.00048993 RMS(Int)= 0.00042373 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00042373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02502 -0.00190 0.00000 0.00013 0.00014 2.02516 R2 2.03192 -0.00131 0.00000 -0.00014 -0.00016 2.03176 R3 2.61136 -0.00109 0.00000 0.00297 0.00298 2.61434 R4 5.06777 0.00029 0.00000 -0.00539 -0.00549 5.06228 R5 3.96193 -0.00253 0.00000 -0.04917 -0.04896 3.91297 R6 4.39795 0.00356 0.00000 0.04579 0.04548 4.44344 R7 4.78339 -0.00214 0.00000 -0.04249 -0.04252 4.74086 R8 4.99862 0.00426 0.00000 0.07951 0.07964 5.07826 R9 4.45144 0.00216 0.00000 0.02826 0.02818 4.47962 R10 4.71852 -0.00016 0.00000 -0.01742 -0.01737 4.70115 R11 2.03585 -0.00140 0.00000 -0.00183 -0.00183 2.03402 R12 2.60754 -0.00175 0.00000 0.00435 0.00435 2.61189 R13 5.05359 0.00048 0.00000 -0.00483 -0.00508 5.04851 R14 4.90446 0.00533 0.00000 0.10075 0.10108 5.00553 R15 5.07572 -0.00085 0.00000 -0.01329 -0.01361 5.06210 R16 4.95090 0.00446 0.00000 0.08772 0.08809 5.03899 R17 2.02443 -0.00184 0.00000 0.00070 0.00070 2.02513 R18 2.03444 -0.00130 0.00000 -0.00090 -0.00087 2.03357 R19 4.77254 -0.00102 0.00000 -0.03616 -0.03616 4.73638 R20 3.97431 -0.00190 0.00000 -0.05363 -0.05345 3.92087 R21 4.36065 0.00459 0.00000 0.05947 0.05920 4.41985 R22 4.45654 0.00340 0.00000 0.03357 0.03351 4.49005 R23 5.08192 0.00214 0.00000 0.04951 0.04966 5.13158 R24 4.77279 -0.00171 0.00000 -0.04132 -0.04138 4.73141 R25 2.03295 -0.00127 0.00000 -0.00039 -0.00039 2.03256 R26 2.02186 -0.00205 0.00000 0.00080 0.00086 2.02272 R27 2.60805 -0.00123 0.00000 0.00435 0.00429 2.61234 R28 2.03565 -0.00142 0.00000 -0.00184 -0.00184 2.03380 R29 2.61185 -0.00089 0.00000 0.00291 0.00292 2.61477 R30 2.02365 -0.00210 0.00000 0.00039 0.00046 2.02412 R31 2.03440 -0.00107 0.00000 -0.00089 -0.00087 2.03353 A1 2.03536 -0.00096 0.00000 -0.01308 -0.01397 2.02139 A2 2.08104 -0.00064 0.00000 -0.00286 -0.00377 2.07727 A3 2.10998 -0.00040 0.00000 -0.00867 -0.00946 2.10052 A4 2.07601 0.00080 0.00000 -0.00155 -0.00181 2.07421 A5 2.11382 -0.00213 0.00000 -0.00537 -0.00603 2.10779 A6 2.07702 0.00077 0.00000 -0.00184 -0.00211 2.07490 A7 2.08682 -0.00037 0.00000 -0.00429 -0.00518 2.08164 A8 2.10714 -0.00060 0.00000 -0.00818 -0.00899 2.09815 A9 2.03019 -0.00095 0.00000 -0.01225 -0.01311 2.01709 A10 2.03574 -0.00076 0.00000 -0.01286 -0.01375 2.02200 A11 2.11181 -0.00036 0.00000 -0.00875 -0.00955 2.10226 A12 2.08122 -0.00063 0.00000 -0.00316 -0.00425 2.07696 A13 2.07772 0.00099 0.00000 -0.00159 -0.00189 2.07582 A14 2.11310 -0.00242 0.00000 -0.00603 -0.00668 2.10642 A15 2.07692 0.00090 0.00000 -0.00114 -0.00145 2.07547 A16 2.08173 -0.00072 0.00000 -0.00304 -0.00405 2.07768 A17 2.10838 -0.00054 0.00000 -0.00809 -0.00880 2.09958 A18 2.03417 -0.00079 0.00000 -0.01321 -0.01397 2.02020 D1 2.98746 -0.00273 0.00000 -0.03619 -0.03602 2.95144 D2 -0.34929 -0.00591 0.00000 -0.08813 -0.08787 -0.43716 D3 0.21352 0.00372 0.00000 0.04315 0.04291 0.25643 D4 -3.12324 0.00054 0.00000 -0.00879 -0.00894 -3.13218 D5 0.36260 0.00594 0.00000 0.08608 0.08579 0.44839 D6 3.12863 -0.00012 0.00000 0.00792 0.00799 3.13661 D7 -2.97426 0.00276 0.00000 0.03414 0.03395 -2.94031 D8 -0.20824 -0.00331 0.00000 -0.04402 -0.04385 -0.25209 D9 -0.21020 -0.00326 0.00000 -0.04476 -0.04454 -0.25474 D10 3.12119 -0.00015 0.00000 0.00869 0.00879 3.12998 D11 -2.99178 0.00247 0.00000 0.03685 0.03668 -2.95509 D12 0.33961 0.00558 0.00000 0.09030 0.09001 0.42963 D13 -0.35285 -0.00591 0.00000 -0.08799 -0.08772 -0.44057 D14 -3.12008 0.00050 0.00000 -0.01087 -0.01093 -3.13101 D15 2.97845 -0.00281 0.00000 -0.03451 -0.03435 2.94411 D16 0.21123 0.00360 0.00000 0.04260 0.04243 0.25366 Item Value Threshold Converged? Maximum Force 0.005938 0.000450 NO RMS Force 0.002499 0.000300 NO Maximum Displacement 0.079300 0.001800 NO RMS Displacement 0.019645 0.001200 NO Predicted change in Energy=-4.694412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002142 -0.050837 0.015333 2 1 0 -0.012688 0.169064 1.064144 3 1 0 0.947534 0.059108 -0.476602 4 6 0 -1.178758 0.055511 -0.704522 5 1 0 -1.136064 0.009359 -1.779041 6 6 0 -2.404474 -0.073321 -0.078932 7 1 0 -2.486513 0.154929 0.964912 8 1 0 -3.314280 0.015557 -0.646719 9 1 0 -3.331818 -2.241517 0.770144 10 6 0 -2.383768 -2.117192 0.277575 11 1 0 -2.376942 -2.305729 -0.776047 12 6 0 -1.204003 -2.238533 0.987815 13 1 0 -1.239546 -2.221205 2.063331 14 6 0 0.018578 -2.093108 0.356384 15 1 0 0.088078 -2.290834 -0.694027 16 1 0 0.933222 -2.198480 0.913435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071668 0.000000 3 H 1.075161 1.818795 0.000000 4 C 1.383447 2.121507 2.138475 0.000000 5 H 2.123483 3.061239 2.457682 1.076358 0.000000 6 C 2.404286 2.661957 3.378111 1.382151 2.122751 7 H 2.667608 2.475854 3.725562 2.122996 3.061728 8 H 3.378310 3.721710 4.265430 2.136678 2.454958 9 H 4.056546 4.112659 5.015985 3.476586 4.047979 10 C 3.163975 3.386396 4.050017 2.671555 3.210711 11 H 3.369050 3.885949 4.090753 2.648814 2.811656 12 C 2.678844 2.687300 3.471711 2.850839 3.565548 13 H 3.230474 2.866521 4.053937 3.584430 4.444092 14 C 2.070656 2.370512 2.487742 2.678750 3.211481 15 H 2.351365 3.025297 2.511606 2.666518 2.822529 16 H 2.508757 2.553963 2.651247 3.486936 4.050423 6 7 8 9 10 6 C 0.000000 7 H 1.071652 0.000000 8 H 1.076117 1.817135 0.000000 9 H 2.506386 2.548614 2.664994 0.000000 10 C 2.074834 2.376031 2.503755 1.075583 0.000000 11 H 2.338883 3.016253 2.506730 1.818411 1.070380 12 C 2.695779 2.715515 3.493693 2.138922 1.382393 13 H 3.249577 2.899563 4.080686 2.459745 2.123437 14 C 3.184372 3.420447 4.069476 3.379109 2.403760 15 H 3.392421 3.919484 4.110683 3.720473 2.661614 16 H 4.079376 4.151598 5.037590 4.267664 3.378365 11 12 13 14 15 11 H 0.000000 12 C 2.119318 0.000000 13 H 3.059882 1.076243 0.000000 14 C 2.658218 1.383675 2.124371 0.000000 15 H 2.466429 2.121509 3.061120 1.071116 0.000000 16 H 3.717935 2.138894 2.458394 1.076096 1.818443 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890919 -1.278889 0.274302 2 1 0 0.651336 -1.286167 1.318821 3 1 0 1.118095 -2.235537 -0.160655 4 6 0 1.385622 -0.117974 -0.292682 5 1 0 1.790443 -0.158387 -1.289192 6 6 0 1.108142 1.115548 0.265680 7 1 0 0.884085 1.178713 1.311743 8 1 0 1.501352 2.012596 -0.180101 9 1 0 -1.131742 2.235723 0.165182 10 6 0 -0.891163 1.279400 -0.264291 11 1 0 -0.620895 1.287553 -1.299956 12 6 0 -1.395655 0.116678 0.287591 13 1 0 -1.827549 0.152563 1.272720 14 6 0 -1.100466 -1.115225 -0.269038 15 1 0 -0.845021 -1.168659 -1.307875 16 1 0 -1.504493 -2.015628 0.159938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6105250 3.9915052 2.4693752 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7953926675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.615490754 A.U. after 12 cycles Convg = 0.4186D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557150 -0.009775514 0.002089350 2 1 0.002208390 0.006961916 -0.000938784 3 1 -0.000555426 0.001150208 0.000813139 4 6 0.000222154 0.015467592 -0.000532749 5 1 -0.000051969 -0.000408348 0.000709088 6 6 0.001032506 -0.007772907 0.002075385 7 1 -0.001699203 0.006241131 -0.000950518 8 1 0.000909471 0.000102760 0.001128716 9 1 0.000806825 -0.000331402 -0.000958823 10 6 0.000484743 0.008594417 -0.001744443 11 1 -0.002494277 -0.008993522 0.000398359 12 6 -0.000655685 -0.013567179 0.000796183 13 1 0.000052245 0.000423240 -0.000704201 14 6 -0.001151272 0.009907329 -0.001872255 15 1 0.002375992 -0.007953759 0.000890024 16 1 -0.000927345 -0.000045963 -0.001198471 ------------------------------------------------------------------- Cartesian Forces: Max 0.015467592 RMS 0.004642496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003911998 RMS 0.001601782 Search for a saddle point. Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04496 0.01036 0.01202 0.01473 0.01533 Eigenvalues --- 0.01718 0.02035 0.02196 0.02285 0.02339 Eigenvalues --- 0.02431 0.02867 0.03285 0.03301 0.03548 Eigenvalues --- 0.04843 0.08308 0.08770 0.09966 0.10546 Eigenvalues --- 0.11848 0.12088 0.12240 0.12586 0.15208 Eigenvalues --- 0.15415 0.17174 0.20178 0.29082 0.33747 Eigenvalues --- 0.33971 0.34666 0.35438 0.35499 0.35831 Eigenvalues --- 0.35876 0.36655 0.36846 0.37500 0.46644 Eigenvalues --- 0.48706 0.494631000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00190 0.00657 0.13131 -0.15575 -0.35564 R6 R7 R8 R9 R10 1 0.00102 -0.22232 -0.00131 -0.01007 -0.18833 R11 R12 R13 R14 R15 1 0.00039 -0.12938 0.17161 -0.01615 -0.15851 R16 R17 R18 R19 R20 1 0.00073 0.00025 -0.01265 0.22307 0.37426 R21 R22 R23 R24 R25 1 -0.01919 -0.02484 0.03824 0.26230 -0.00652 R26 R27 R28 R29 R30 1 -0.00170 -0.12446 -0.00095 0.12624 0.00318 R31 A1 A2 A3 A4 1 0.00941 -0.00588 -0.05789 -0.05584 -0.02641 A5 A6 A7 A8 A9 1 0.00998 0.01859 0.04855 0.05402 0.01673 A10 A11 A12 A13 A14 1 0.00204 0.04997 0.05519 0.02720 -0.01514 A15 A16 A17 A18 D1 1 -0.01690 -0.05850 -0.04843 -0.00826 -0.11754 D2 D3 D4 D5 D6 1 -0.10506 0.18425 0.19672 -0.12415 0.17566 D7 D8 D9 D10 D11 1 -0.11793 0.18188 0.16240 0.18738 -0.11109 D12 D13 D14 D15 D16 1 -0.08611 -0.13513 0.15302 -0.11620 0.17195 RFO step: Lambda0=3.906420376D-06 Lambda=-6.05977978D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.01907437 RMS(Int)= 0.00060753 Iteration 2 RMS(Cart)= 0.00048081 RMS(Int)= 0.00035476 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00035476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02516 -0.00076 0.00000 0.00161 0.00162 2.02678 R2 2.03176 -0.00056 0.00000 0.00049 0.00044 2.03220 R3 2.61434 -0.00029 0.00000 0.00423 0.00427 2.61860 R4 5.06228 0.00022 0.00000 -0.00367 -0.00383 5.05845 R5 3.91297 -0.00182 0.00000 -0.04720 -0.04696 3.86601 R6 4.44344 0.00213 0.00000 0.04057 0.04029 4.48373 R7 4.74086 -0.00153 0.00000 -0.04597 -0.04597 4.69490 R8 5.07826 0.00305 0.00000 0.08005 0.08016 5.15843 R9 4.47962 0.00127 0.00000 0.02372 0.02364 4.50326 R10 4.70115 -0.00032 0.00000 -0.02445 -0.02435 4.67680 R11 2.03402 -0.00069 0.00000 -0.00094 -0.00094 2.03308 R12 2.61189 -0.00060 0.00000 0.00551 0.00554 2.61743 R13 5.04851 0.00039 0.00000 -0.00016 -0.00044 5.04806 R14 5.00553 0.00391 0.00000 0.10774 0.10803 5.11357 R15 5.06210 -0.00035 0.00000 -0.00708 -0.00742 5.05469 R16 5.03899 0.00332 0.00000 0.09360 0.09391 5.13290 R17 2.02513 -0.00075 0.00000 0.00193 0.00192 2.02705 R18 2.03357 -0.00066 0.00000 -0.00038 -0.00038 2.03319 R19 4.73638 -0.00089 0.00000 -0.04189 -0.04187 4.69451 R20 3.92087 -0.00143 0.00000 -0.05164 -0.05142 3.86945 R21 4.41985 0.00274 0.00000 0.05165 0.05137 4.47122 R22 4.49005 0.00183 0.00000 0.02126 0.02124 4.51129 R23 5.13158 0.00181 0.00000 0.05319 0.05327 5.18485 R24 4.73141 -0.00121 0.00000 -0.04231 -0.04232 4.68909 R25 2.03256 -0.00059 0.00000 0.00018 0.00017 2.03273 R26 2.02272 -0.00080 0.00000 0.00255 0.00263 2.02535 R27 2.61234 -0.00028 0.00000 0.00548 0.00548 2.61782 R28 2.03380 -0.00070 0.00000 -0.00089 -0.00089 2.03291 R29 2.61477 -0.00017 0.00000 0.00413 0.00419 2.61896 R30 2.02412 -0.00089 0.00000 0.00198 0.00205 2.02616 R31 2.03353 -0.00051 0.00000 -0.00038 -0.00038 2.03314 A1 2.02139 -0.00081 0.00000 -0.01569 -0.01642 2.00497 A2 2.07727 -0.00039 0.00000 -0.00150 -0.00222 2.07504 A3 2.10052 -0.00033 0.00000 -0.00980 -0.01039 2.09013 A4 2.07421 0.00032 0.00000 -0.00384 -0.00411 2.07010 A5 2.10779 -0.00108 0.00000 -0.00319 -0.00385 2.10394 A6 2.07490 0.00029 0.00000 -0.00419 -0.00447 2.07043 A7 2.08164 -0.00038 0.00000 -0.00332 -0.00396 2.07767 A8 2.09815 -0.00034 0.00000 -0.00904 -0.00965 2.08850 A9 2.01709 -0.00070 0.00000 -0.01403 -0.01472 2.00237 A10 2.02200 -0.00068 0.00000 -0.01576 -0.01649 2.00551 A11 2.10226 -0.00030 0.00000 -0.01022 -0.01085 2.09142 A12 2.07696 -0.00039 0.00000 -0.00163 -0.00253 2.07443 A13 2.07582 0.00045 0.00000 -0.00420 -0.00454 2.07128 A14 2.10642 -0.00130 0.00000 -0.00346 -0.00410 2.10233 A15 2.07547 0.00038 0.00000 -0.00388 -0.00422 2.07125 A16 2.07768 -0.00048 0.00000 -0.00172 -0.00252 2.07516 A17 2.09958 -0.00038 0.00000 -0.00920 -0.00974 2.08984 A18 2.02020 -0.00067 0.00000 -0.01534 -0.01595 2.00424 D1 2.95144 -0.00176 0.00000 -0.03619 -0.03603 2.91542 D2 -0.43716 -0.00388 0.00000 -0.08854 -0.08832 -0.52548 D3 0.25643 0.00227 0.00000 0.03547 0.03523 0.29166 D4 -3.13218 0.00014 0.00000 -0.01688 -0.01707 3.13394 D5 0.44839 0.00380 0.00000 0.08421 0.08398 0.53237 D6 3.13661 0.00011 0.00000 0.01528 0.01539 -3.13118 D7 -2.94031 0.00168 0.00000 0.03190 0.03172 -2.90859 D8 -0.25209 -0.00201 0.00000 -0.03703 -0.03686 -0.28895 D9 -0.25474 -0.00202 0.00000 -0.03712 -0.03691 -0.29165 D10 3.12998 0.00012 0.00000 0.01754 0.01766 -3.13555 D11 -2.95509 0.00161 0.00000 0.03708 0.03694 -2.91815 D12 0.42963 0.00375 0.00000 0.09174 0.09151 0.52113 D13 -0.44057 -0.00388 0.00000 -0.08783 -0.08761 -0.52817 D14 -3.13101 0.00009 0.00000 -0.01873 -0.01882 3.13336 D15 2.94411 -0.00176 0.00000 -0.03314 -0.03300 2.91111 D16 0.25366 0.00222 0.00000 0.03596 0.03579 0.28945 Item Value Threshold Converged? Maximum Force 0.003912 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.073485 0.001800 NO RMS Displacement 0.019163 0.001200 NO Predicted change in Energy=-2.819531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001357 -0.061770 0.020465 2 1 0 0.007321 0.193318 1.062196 3 1 0 0.945665 0.057853 -0.479979 4 6 0 -1.177878 0.072064 -0.694847 5 1 0 -1.137453 0.021986 -1.768782 6 6 0 -2.403007 -0.087573 -0.068726 7 1 0 -2.495700 0.171827 0.967969 8 1 0 -3.309585 0.009979 -0.639866 9 1 0 -3.331027 -2.235693 0.765394 10 6 0 -2.386651 -2.107485 0.266601 11 1 0 -2.392369 -2.344615 -0.778593 12 6 0 -1.206621 -2.250173 0.978078 13 1 0 -1.244415 -2.216312 2.052652 14 6 0 0.017146 -2.080789 0.350060 15 1 0 0.103271 -2.323026 -0.690859 16 1 0 0.926362 -2.186818 0.915418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072525 0.000000 3 H 1.075393 1.810288 0.000000 4 C 1.385705 2.122875 2.134434 0.000000 5 H 2.122571 3.058480 2.449833 1.075862 0.000000 6 C 2.406156 2.677231 3.376964 1.385082 2.122220 7 H 2.680975 2.504887 3.735310 2.124045 3.058937 8 H 3.376910 3.732625 4.258522 2.133319 2.448010 9 H 4.047919 4.139173 5.010130 3.477657 4.041154 10 C 3.154064 3.414347 4.043563 2.671320 3.199675 11 H 3.402911 3.948180 4.123530 2.705983 2.855887 12 C 2.676816 2.729722 3.476385 2.862218 3.565492 13 H 3.213065 2.890357 4.047530 3.576289 4.429986 14 C 2.045806 2.383023 2.474854 2.674826 3.200664 15 H 2.372688 3.068289 2.534302 2.716214 2.863633 16 H 2.484433 2.555627 2.643115 3.481857 4.042657 6 7 8 9 10 6 C 0.000000 7 H 1.072669 0.000000 8 H 1.075918 1.809347 0.000000 9 H 2.484230 2.556357 2.649200 0.000000 10 C 2.047622 2.387273 2.481359 1.075676 0.000000 11 H 2.366065 3.064904 2.530740 1.810204 1.071771 12 C 2.684023 2.743704 3.485468 2.135075 1.385291 13 H 3.220887 2.906107 4.058442 2.451807 2.122858 14 C 3.163137 3.430815 4.051963 3.377390 2.405394 15 H 3.415513 3.966189 4.134380 3.731314 2.676359 16 H 4.057101 4.156498 5.018772 4.260311 3.376879 11 12 13 14 15 11 H 0.000000 12 C 2.121512 0.000000 13 H 3.057811 1.075772 0.000000 14 C 2.673804 1.385895 2.123376 0.000000 15 H 2.497275 2.122846 3.058513 1.072198 0.000000 16 H 3.729417 2.134843 2.450805 1.075893 1.810016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934656 -1.242906 0.265581 2 1 0 0.738049 -1.279933 1.319281 3 1 0 1.211836 -2.183368 -0.176204 4 6 0 1.397874 -0.059992 -0.287882 5 1 0 1.792553 -0.079291 -1.288549 6 6 0 1.043745 1.160774 0.262367 7 1 0 0.857071 1.222123 1.316885 8 1 0 1.403731 2.070820 -0.184652 9 1 0 -1.218434 2.183718 0.175580 10 6 0 -0.934117 1.242718 -0.261182 11 1 0 -0.719744 1.278634 -1.310680 12 6 0 -1.403852 0.059533 0.285126 13 1 0 -1.813665 0.077030 1.279627 14 6 0 -1.040013 -1.160343 -0.262805 15 1 0 -0.835711 -1.215945 -1.313889 16 1 0 -1.405444 -2.072487 0.175372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6056386 4.0156740 2.4749735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8845673945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.618269078 A.U. after 12 cycles Convg = 0.3557D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217192 -0.005014999 0.000880955 2 1 0.001270545 0.003540405 -0.000292636 3 1 -0.000171129 0.000347935 0.000356560 4 6 0.000179298 0.008319121 -0.000169035 5 1 -0.000023100 -0.000098499 0.000235654 6 6 0.000218040 -0.004090399 0.000853342 7 1 -0.000963429 0.003082321 -0.000367701 8 1 0.000370004 -0.000119173 0.000519880 9 1 0.000352357 0.000055726 -0.000447424 10 6 0.000066264 0.004570624 -0.000714108 11 1 -0.001480905 -0.004657562 0.000028731 12 6 -0.000249883 -0.007141651 0.000308144 13 1 0.000029132 0.000088605 -0.000231746 14 6 -0.000377277 0.005051683 -0.000717677 15 1 0.001385440 -0.004068144 0.000301953 16 1 -0.000388163 0.000134005 -0.000544891 ------------------------------------------------------------------- Cartesian Forces: Max 0.008319121 RMS 0.002416769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002230312 RMS 0.000803839 Search for a saddle point. Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04465 0.01059 0.01202 0.01473 0.01528 Eigenvalues --- 0.01720 0.02026 0.02184 0.02272 0.02329 Eigenvalues --- 0.02463 0.02859 0.03276 0.03295 0.03531 Eigenvalues --- 0.04889 0.08184 0.08727 0.09717 0.10328 Eigenvalues --- 0.11816 0.12002 0.12172 0.12545 0.15099 Eigenvalues --- 0.15316 0.17144 0.20146 0.29013 0.33714 Eigenvalues --- 0.33902 0.34640 0.35276 0.35420 0.35822 Eigenvalues --- 0.35872 0.36552 0.36673 0.37461 0.46622 Eigenvalues --- 0.48643 0.494661000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00190 0.00595 0.13150 -0.15692 -0.35565 R6 R7 R8 R9 R10 1 -0.00013 -0.22199 -0.00207 -0.01036 -0.18778 R11 R12 R13 R14 R15 1 0.00038 -0.12999 0.17357 -0.01580 -0.16063 R16 R17 R18 R19 R20 1 0.00093 0.00026 -0.01219 0.22235 0.37415 R21 R22 R23 R24 R25 1 -0.01814 -0.02487 0.04014 0.26204 -0.00582 R26 R27 R28 R29 R30 1 -0.00187 -0.12447 -0.00095 0.12641 0.00342 R31 A1 A2 A3 A4 1 0.00880 -0.01303 -0.06422 -0.06187 -0.02589 A5 A6 A7 A8 A9 1 0.00967 0.01886 0.05385 0.06018 0.02385 A10 A11 A12 A13 A14 1 0.00864 0.05524 0.06157 0.02686 -0.01586 A15 A16 A17 A18 D1 1 -0.01703 -0.06489 -0.05373 -0.01459 -0.11701 D2 D3 D4 D5 D6 1 -0.10395 0.18184 0.19490 -0.12329 0.17401 D7 D8 D9 D10 D11 1 -0.11777 0.17954 0.15983 0.18542 -0.11047 D12 D13 D14 D15 D16 1 -0.08488 -0.13407 0.15149 -0.11584 0.16972 RFO step: Lambda0=7.318126596D-07 Lambda=-1.94773753D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.02023484 RMS(Int)= 0.00056686 Iteration 2 RMS(Cart)= 0.00051386 RMS(Int)= 0.00028935 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00028935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02678 -0.00011 0.00000 0.00267 0.00268 2.02946 R2 2.03220 -0.00012 0.00000 0.00082 0.00073 2.03293 R3 2.61860 0.00012 0.00000 0.00558 0.00566 2.62426 R4 5.05845 0.00016 0.00000 -0.00138 -0.00160 5.05685 R5 3.86601 -0.00100 0.00000 -0.04427 -0.04399 3.82202 R6 4.48373 0.00090 0.00000 0.03464 0.03442 4.51815 R7 4.69490 -0.00080 0.00000 -0.04717 -0.04713 4.64777 R8 5.15843 0.00168 0.00000 0.07922 0.07929 5.23772 R9 4.50326 0.00051 0.00000 0.01758 0.01751 4.52077 R10 4.67680 -0.00027 0.00000 -0.02972 -0.02957 4.64722 R11 2.03308 -0.00023 0.00000 -0.00021 -0.00021 2.03288 R12 2.61743 0.00005 0.00000 0.00653 0.00660 2.62403 R13 5.04806 0.00029 0.00000 0.00629 0.00599 5.05405 R14 5.11357 0.00223 0.00000 0.11521 0.11545 5.22901 R15 5.05469 0.00001 0.00000 0.00028 -0.00009 5.05460 R16 5.13290 0.00192 0.00000 0.09938 0.09962 5.23252 R17 2.02705 -0.00016 0.00000 0.00257 0.00255 2.02960 R18 2.03319 -0.00023 0.00000 -0.00006 -0.00008 2.03311 R19 4.69451 -0.00056 0.00000 -0.04584 -0.04579 4.64872 R20 3.86945 -0.00081 0.00000 -0.04772 -0.04748 3.82196 R21 4.47122 0.00120 0.00000 0.04479 0.04452 4.51574 R22 4.51129 0.00067 0.00000 0.01004 0.01008 4.52137 R23 5.18485 0.00115 0.00000 0.05454 0.05454 5.23939 R24 4.68909 -0.00063 0.00000 -0.04183 -0.04178 4.64731 R25 2.03273 -0.00019 0.00000 0.00045 0.00042 2.03315 R26 2.02535 -0.00011 0.00000 0.00381 0.00389 2.02924 R27 2.61782 0.00020 0.00000 0.00640 0.00645 2.62427 R28 2.03291 -0.00023 0.00000 -0.00007 -0.00007 2.03285 R29 2.61896 0.00017 0.00000 0.00538 0.00551 2.62447 R30 2.02616 -0.00017 0.00000 0.00314 0.00320 2.02936 R31 2.03314 -0.00016 0.00000 -0.00007 -0.00009 2.03305 A1 2.00497 -0.00045 0.00000 -0.01662 -0.01720 1.98777 A2 2.07504 -0.00018 0.00000 -0.00017 -0.00072 2.07432 A3 2.09013 -0.00020 0.00000 -0.01078 -0.01118 2.07895 A4 2.07010 0.00003 0.00000 -0.00590 -0.00615 2.06395 A5 2.10394 -0.00032 0.00000 -0.00099 -0.00163 2.10231 A6 2.07043 0.00001 0.00000 -0.00623 -0.00649 2.06394 A7 2.07767 -0.00028 0.00000 -0.00219 -0.00263 2.07505 A8 2.08850 -0.00012 0.00000 -0.00961 -0.01004 2.07846 A9 2.00237 -0.00034 0.00000 -0.01438 -0.01491 1.98746 A10 2.00551 -0.00039 0.00000 -0.01699 -0.01755 1.98796 A11 2.09142 -0.00019 0.00000 -0.01159 -0.01204 2.07937 A12 2.07443 -0.00017 0.00000 0.00026 -0.00044 2.07399 A13 2.07128 0.00010 0.00000 -0.00674 -0.00707 2.06422 A14 2.10233 -0.00044 0.00000 -0.00023 -0.00080 2.10153 A15 2.07125 0.00005 0.00000 -0.00663 -0.00697 2.06428 A16 2.07516 -0.00025 0.00000 -0.00029 -0.00090 2.07425 A17 2.08984 -0.00021 0.00000 -0.01045 -0.01084 2.07901 A18 2.00424 -0.00037 0.00000 -0.01595 -0.01643 1.98781 D1 2.91542 -0.00089 0.00000 -0.03785 -0.03769 2.87773 D2 -0.52548 -0.00196 0.00000 -0.08835 -0.08821 -0.61370 D3 0.29166 0.00100 0.00000 0.02542 0.02519 0.31685 D4 3.13394 -0.00008 0.00000 -0.02509 -0.02533 3.10861 D5 0.53237 0.00186 0.00000 0.08214 0.08199 0.61436 D6 -3.13118 0.00020 0.00000 0.02282 0.02298 -3.10820 D7 -2.90859 0.00079 0.00000 0.03167 0.03152 -2.87706 D8 -0.28895 -0.00088 0.00000 -0.02764 -0.02749 -0.31644 D9 -0.29165 -0.00089 0.00000 -0.02612 -0.02594 -0.31759 D10 -3.13555 0.00021 0.00000 0.02651 0.02665 -3.10890 D11 -2.91815 0.00083 0.00000 0.03921 0.03910 -2.87905 D12 0.52113 0.00194 0.00000 0.09184 0.09169 0.61283 D13 -0.52817 -0.00196 0.00000 -0.08647 -0.08631 -0.61448 D14 3.13336 -0.00010 0.00000 -0.02547 -0.02559 3.10777 D15 2.91111 -0.00086 0.00000 -0.03382 -0.03370 2.87741 D16 0.28945 0.00099 0.00000 0.02718 0.02702 0.31647 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.068170 0.001800 NO RMS Displacement 0.020366 0.001200 NO Predicted change in Energy=-1.059836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005483 -0.072368 0.025150 2 1 0 0.032801 0.213028 1.060118 3 1 0 0.943847 0.052052 -0.486021 4 6 0 -1.177195 0.091261 -0.684062 5 1 0 -1.137960 0.042259 -1.757981 6 6 0 -2.403446 -0.101111 -0.061614 7 1 0 -2.512812 0.183016 0.968351 8 1 0 -3.305115 0.001087 -0.639587 9 1 0 -3.329600 -2.223927 0.767525 10 6 0 -2.390709 -2.098250 0.257382 11 1 0 -2.417065 -2.380689 -0.778302 12 6 0 -1.208307 -2.263491 0.966689 13 1 0 -1.247595 -2.216460 2.040679 14 6 0 0.017892 -2.069547 0.344106 15 1 0 0.126129 -2.351750 -0.686374 16 1 0 0.920069 -2.172337 0.921126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073944 0.000000 3 H 1.075780 1.801795 0.000000 4 C 1.388699 2.126283 2.130628 0.000000 5 H 2.121358 3.056391 2.439651 1.075753 0.000000 6 C 2.410663 2.700420 3.377566 1.388575 2.121243 7 H 2.701233 2.547443 3.752445 2.126678 3.056619 8 H 3.377474 3.751747 4.252042 2.130294 2.439070 9 H 4.037711 4.162944 5.001381 3.478512 4.039439 10 C 3.146405 3.443805 4.036795 2.674489 3.195755 11 H 3.441311 4.013602 4.159253 2.767074 2.909735 12 C 2.675968 2.771683 3.479062 2.875900 3.570050 13 H 3.198389 2.916046 4.041383 3.571378 4.420820 14 C 2.022526 2.392288 2.459204 2.674781 3.196011 15 H 2.390901 3.104357 2.546973 2.768928 2.911622 16 H 2.459494 2.548829 2.632211 3.478364 4.039496 6 7 8 9 10 6 C 0.000000 7 H 1.074019 0.000000 8 H 1.075874 1.801751 0.000000 9 H 2.459996 2.549676 2.632727 0.000000 10 C 2.022495 2.392605 2.459249 1.075898 0.000000 11 H 2.389625 3.103635 2.545729 1.801909 1.073829 12 C 2.676126 2.772567 3.479230 2.130989 1.388702 13 H 3.198489 2.916872 4.041625 2.440434 2.121516 14 C 3.146780 3.445022 4.037022 3.377694 2.410332 15 H 3.443029 4.015863 4.160705 3.751295 2.699891 16 H 4.037513 4.163482 5.001177 4.252756 3.377469 11 12 13 14 15 11 H 0.000000 12 C 2.125988 0.000000 13 H 3.056352 1.075737 0.000000 14 C 2.699189 1.388808 2.121651 0.000000 15 H 2.545019 2.126294 3.056507 1.073891 0.000000 16 H 3.750724 2.130814 2.440105 1.075845 1.801828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975194 1.207585 0.257687 2 1 0 -0.818267 1.275151 1.317953 3 1 0 -1.296637 2.129138 -0.194771 4 6 0 -1.409888 0.003227 -0.279944 5 1 0 -1.798882 0.004140 -1.282903 6 6 0 -0.980982 -1.203071 0.257666 7 1 0 -0.824746 -1.272284 1.318004 8 1 0 -1.306815 -2.122892 -0.195397 9 1 0 1.297003 -2.129498 0.193631 10 6 0 0.974824 -1.207366 -0.257398 11 1 0 0.814901 -1.273953 -1.317162 12 6 0 1.411031 -0.003303 0.279679 13 1 0 1.801857 -0.004294 1.281909 14 6 0 0.980632 1.202960 -0.257419 15 1 0 0.822430 1.271054 -1.317408 16 1 0 1.306621 2.123247 0.194515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5945307 4.0348329 2.4745941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8372283475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.619306762 A.U. after 12 cycles Convg = 0.4980D-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 0.000071243 -0.000496171 0.000002759 2 1 0.000122402 0.000316697 0.000086580 3 1 0.000071096 -0.000070055 -0.000082856 4 6 0.000079485 0.001050239 -0.000017348 5 1 -0.000001207 0.000102235 -0.000040443 6 6 -0.000239288 -0.000400531 -0.000003123 7 1 -0.000061813 0.000282059 0.000029300 8 1 -0.000032276 -0.000095288 -0.000041123 9 1 0.000014054 0.000105895 0.000045498 10 6 -0.000169596 0.000431565 0.000032552 11 1 -0.000181905 -0.000503824 -0.000110545 12 6 0.000017252 -0.000759936 -0.000018211 13 1 0.000008110 -0.000118979 0.000037936 14 6 0.000117653 0.000490913 0.000100966 15 1 0.000157917 -0.000394878 -0.000080610 16 1 0.000026875 0.000060058 0.000058669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050239 RMS 0.000266497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000309739 RMS 0.000112536 Search for a saddle point. Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04434 0.01074 0.01202 0.01471 0.01521 Eigenvalues --- 0.01713 0.02017 0.02171 0.02258 0.02319 Eigenvalues --- 0.02494 0.02851 0.03259 0.03286 0.03516 Eigenvalues --- 0.04911 0.08039 0.08679 0.09446 0.10079 Eigenvalues --- 0.11781 0.11916 0.12110 0.12506 0.14978 Eigenvalues --- 0.15208 0.17108 0.20092 0.28935 0.33678 Eigenvalues --- 0.33835 0.34616 0.35060 0.35402 0.35815 Eigenvalues --- 0.35868 0.36347 0.36607 0.37404 0.46592 Eigenvalues --- 0.48552 0.494351000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00190 0.00525 0.13180 -0.15803 -0.35555 R6 R7 R8 R9 R10 1 -0.00137 -0.22155 -0.00312 -0.01055 -0.18708 R11 R12 R13 R14 R15 1 0.00038 -0.13053 0.17529 -0.01532 -0.16258 R16 R17 R18 R19 R20 1 0.00083 0.00029 -0.01171 0.22181 0.37403 R21 R22 R23 R24 R25 1 -0.01693 -0.02507 0.04213 0.26175 -0.00521 R26 R27 R28 R29 R30 1 -0.00210 -0.12452 -0.00096 0.12675 0.00370 R31 A1 A2 A3 A4 1 0.00815 -0.01951 -0.06957 -0.06706 -0.02539 A5 A6 A7 A8 A9 1 0.00941 0.01907 0.05825 0.06544 0.03013 A10 A11 A12 A13 A14 1 0.01455 0.05984 0.06720 0.02644 -0.01647 A15 A16 A17 A18 D1 1 -0.01719 -0.07042 -0.05835 -0.02035 -0.11647 D2 D3 D4 D5 D6 1 -0.10296 0.17932 0.19283 -0.12246 0.17240 D7 D8 D9 D10 D11 1 -0.11766 0.17719 0.15739 0.18359 -0.11010 D12 D13 D14 D15 D16 1 -0.08389 -0.13325 0.14980 -0.11562 0.16744 RFO step: Lambda0=4.685680087D-09 Lambda=-3.15198740D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00394645 RMS(Int)= 0.00001063 Iteration 2 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02946 0.00015 0.00000 0.00065 0.00065 2.03011 R2 2.03293 0.00011 0.00000 0.00033 0.00032 2.03325 R3 2.62426 0.00015 0.00000 0.00118 0.00119 2.62545 R4 5.05685 0.00007 0.00000 0.00209 0.00208 5.05893 R5 3.82202 -0.00014 0.00000 -0.00352 -0.00352 3.81850 R6 4.51815 -0.00004 0.00000 0.00258 0.00258 4.52073 R7 4.64777 -0.00002 0.00000 -0.00382 -0.00381 4.64396 R8 5.23772 0.00020 0.00000 0.01020 0.01020 5.24792 R9 4.52077 -0.00006 0.00000 -0.00008 -0.00008 4.52069 R10 4.64722 -0.00003 0.00000 -0.00334 -0.00333 4.64389 R11 2.03288 0.00004 0.00000 0.00019 0.00019 2.03307 R12 2.62403 0.00021 0.00000 0.00129 0.00130 2.62533 R13 5.05405 0.00012 0.00000 0.00483 0.00482 5.05887 R14 5.22901 0.00031 0.00000 0.01856 0.01856 5.24757 R15 5.05460 0.00014 0.00000 0.00443 0.00442 5.05902 R16 5.23252 0.00027 0.00000 0.01548 0.01548 5.24799 R17 2.02960 0.00008 0.00000 0.00047 0.00047 2.03007 R18 2.03311 0.00005 0.00000 0.00016 0.00016 2.03326 R19 4.64872 -0.00005 0.00000 -0.00482 -0.00481 4.64391 R20 3.82196 -0.00010 0.00000 -0.00351 -0.00351 3.81845 R21 4.51574 0.00002 0.00000 0.00470 0.00470 4.52044 R22 4.52137 -0.00006 0.00000 -0.00106 -0.00106 4.52031 R23 5.23939 0.00021 0.00000 0.00813 0.00813 5.24752 R24 4.64731 -0.00001 0.00000 -0.00332 -0.00332 4.64399 R25 2.03315 0.00003 0.00000 0.00014 0.00013 2.03329 R26 2.02924 0.00015 0.00000 0.00087 0.00087 2.03011 R27 2.62427 0.00018 0.00000 0.00113 0.00114 2.62540 R28 2.03285 0.00003 0.00000 0.00024 0.00024 2.03309 R29 2.62447 0.00011 0.00000 0.00103 0.00103 2.62550 R30 2.02936 0.00014 0.00000 0.00074 0.00075 2.03011 R31 2.03305 0.00006 0.00000 0.00018 0.00018 2.03323 A1 1.98777 0.00002 0.00000 -0.00152 -0.00153 1.98625 A2 2.07432 -0.00002 0.00000 0.00052 0.00052 2.07484 A3 2.07895 -0.00005 0.00000 -0.00172 -0.00172 2.07723 A4 2.06395 -0.00005 0.00000 -0.00121 -0.00121 2.06274 A5 2.10231 0.00009 0.00000 0.00098 0.00096 2.10327 A6 2.06394 -0.00006 0.00000 -0.00121 -0.00121 2.06273 A7 2.07505 -0.00012 0.00000 -0.00018 -0.00019 2.07486 A8 2.07846 0.00004 0.00000 -0.00125 -0.00126 2.07720 A9 1.98746 0.00005 0.00000 -0.00113 -0.00113 1.98632 A10 1.98796 0.00002 0.00000 -0.00161 -0.00162 1.98634 A11 2.07937 -0.00006 0.00000 -0.00213 -0.00213 2.07725 A12 2.07399 -0.00001 0.00000 0.00081 0.00081 2.07480 A13 2.06422 -0.00004 0.00000 -0.00151 -0.00151 2.06271 A14 2.10153 0.00009 0.00000 0.00173 0.00173 2.10325 A15 2.06428 -0.00007 0.00000 -0.00155 -0.00156 2.06273 A16 2.07425 -0.00004 0.00000 0.00053 0.00052 2.07478 A17 2.07901 -0.00004 0.00000 -0.00182 -0.00182 2.07718 A18 1.98781 0.00002 0.00000 -0.00144 -0.00144 1.98637 D1 2.87773 -0.00010 0.00000 -0.00652 -0.00652 2.87121 D2 -0.61370 -0.00019 0.00000 -0.01136 -0.01137 -0.62506 D3 0.31685 -0.00001 0.00000 -0.00100 -0.00100 0.31584 D4 3.10861 -0.00010 0.00000 -0.00585 -0.00586 3.10276 D5 0.61436 0.00015 0.00000 0.01049 0.01049 0.62485 D6 -3.10820 0.00011 0.00000 0.00537 0.00538 -3.10283 D7 -2.87706 0.00007 0.00000 0.00564 0.00564 -2.87142 D8 -0.31644 0.00003 0.00000 0.00053 0.00053 -0.31591 D9 -0.31759 0.00002 0.00000 0.00153 0.00153 -0.31606 D10 -3.10890 0.00011 0.00000 0.00608 0.00609 -3.10281 D11 -2.87905 0.00012 0.00000 0.00748 0.00747 -2.87158 D12 0.61283 0.00021 0.00000 0.01203 0.01203 0.62486 D13 -0.61448 -0.00019 0.00000 -0.01053 -0.01054 -0.62502 D14 3.10777 -0.00009 0.00000 -0.00501 -0.00501 3.10275 D15 2.87741 -0.00010 0.00000 -0.00599 -0.00599 2.87142 D16 0.31647 0.00000 0.00000 -0.00046 -0.00046 0.31601 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.013335 0.001800 NO RMS Displacement 0.003951 0.001200 NO Predicted change in Energy=-1.578553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006412 -0.073368 0.024938 2 1 0 0.037667 0.214120 1.059574 3 1 0 0.943744 0.050349 -0.488652 4 6 0 -1.177198 0.095048 -0.682829 5 1 0 -1.137873 0.049315 -1.756992 6 6 0 -2.404312 -0.102338 -0.062121 7 1 0 -2.516928 0.183222 0.967355 8 1 0 -3.304866 -0.000643 -0.642074 9 1 0 -3.329238 -2.221277 0.770751 10 6 0 -2.391865 -2.097548 0.257201 11 1 0 -2.422991 -2.384908 -0.777474 12 6 0 -1.208300 -2.265959 0.965000 13 1 0 -1.247664 -2.220028 2.039162 14 6 0 0.018909 -2.068603 0.344263 15 1 0 0.131497 -2.354381 -0.685175 16 1 0 0.919424 -2.170229 0.924258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074290 0.000000 3 H 1.075951 1.801332 0.000000 4 C 1.389327 2.127450 2.130281 0.000000 5 H 2.121253 3.056485 2.437585 1.075855 0.000000 6 C 2.412470 2.705847 3.378568 1.389262 2.121192 7 H 2.705778 2.556446 3.756842 2.127383 3.056434 8 H 3.378574 3.756895 4.251685 2.130209 2.437498 9 H 4.036869 4.165408 5.000475 3.479875 4.043161 10 C 3.146901 3.448222 4.036836 2.677041 3.199765 11 H 3.448055 4.023000 4.165189 2.776893 2.921716 12 C 2.677069 2.777080 3.479897 2.879351 3.574171 13 H 3.199681 2.921771 4.043108 3.574042 4.424112 14 C 2.020665 2.392247 2.457443 2.677120 3.199843 15 H 2.392265 3.106470 2.545799 2.777119 2.921960 16 H 2.457477 2.545766 2.632085 3.479946 4.043259 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.075957 1.801364 0.000000 9 H 2.457451 2.545607 2.632087 0.000000 10 C 2.020639 2.392043 2.457494 1.075969 0.000000 11 H 2.392112 3.106210 2.545733 1.801405 1.074290 12 C 2.677065 2.776869 3.479933 2.130283 1.389304 13 H 3.199662 2.921543 4.043115 2.437584 2.121222 14 C 3.146958 3.448105 4.036930 3.378651 2.412519 15 H 3.448220 4.022989 4.165397 3.756877 2.705807 16 H 4.036872 4.165225 5.000512 4.251740 3.378591 11 12 13 14 15 11 H 0.000000 12 C 2.127402 0.000000 13 H 3.056472 1.075865 0.000000 14 C 2.705775 1.389354 2.121278 0.000000 15 H 2.556338 2.127429 3.056494 1.074285 0.000000 16 H 3.756822 2.130266 2.437573 1.075941 1.801392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976803 1.206522 0.256721 2 1 0 -0.822361 1.278498 1.317412 3 1 0 -1.300356 2.126223 -0.198399 4 6 0 -1.412657 0.000379 -0.277582 5 1 0 -1.804474 0.000478 -1.279552 6 6 0 -0.977518 -1.205948 0.256721 7 1 0 -0.822922 -1.277948 1.317364 8 1 0 -1.301672 -2.125462 -0.198364 9 1 0 1.300347 -2.126269 0.198349 10 6 0 0.976798 -1.206525 -0.256730 11 1 0 0.822223 -1.278372 -1.317410 12 6 0 1.412662 -0.000426 0.277604 13 1 0 1.804296 -0.000562 1.279656 14 6 0 0.977537 1.205994 -0.256740 15 1 0 0.823157 1.277965 -1.317436 16 1 0 1.301645 2.125471 0.198413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903089 4.0330207 2.4712181 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7471851242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.619322359 A.U. after 11 cycles Convg = 0.2530D-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 -0.000049177 -0.000006965 0.000093953 2 1 -0.000027292 0.000003214 -0.000034959 3 1 0.000013498 -0.000012007 -0.000041441 4 6 0.000034295 -0.000059580 0.000016107 5 1 0.000001902 0.000016192 -0.000000437 6 6 0.000020007 0.000015229 0.000101374 7 1 0.000021588 0.000021038 -0.000022418 8 1 -0.000010634 -0.000020164 -0.000032277 9 1 -0.000002539 0.000017495 0.000029048 10 6 0.000055363 -0.000025674 -0.000097600 11 1 0.000016358 -0.000014557 0.000039970 12 6 0.000014174 0.000076771 -0.000031487 13 1 0.000003324 -0.000024454 -0.000005459 14 6 -0.000092961 0.000005910 -0.000084166 15 1 -0.000018325 -0.000006444 0.000032983 16 1 0.000020419 0.000013997 0.000036812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101374 RMS 0.000040272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061847 RMS 0.000023583 Search for a saddle point. Step number 9 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.04432 0.01054 0.01202 0.01472 0.01531 Eigenvalues --- 0.01667 0.02016 0.02170 0.02256 0.02318 Eigenvalues --- 0.02514 0.02850 0.03257 0.03284 0.03524 Eigenvalues --- 0.04940 0.08020 0.08672 0.09415 0.10049 Eigenvalues --- 0.11777 0.11904 0.12103 0.12499 0.14968 Eigenvalues --- 0.15198 0.17104 0.20082 0.28926 0.33675 Eigenvalues --- 0.33829 0.34615 0.35044 0.35402 0.35815 Eigenvalues --- 0.35867 0.36327 0.36606 0.37405 0.46588 Eigenvalues --- 0.48539 0.494341000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00189 0.00512 0.13184 -0.15814 -0.35537 R6 R7 R8 R9 R10 1 -0.00175 -0.22113 -0.00382 -0.01058 -0.18668 R11 R12 R13 R14 R15 1 0.00037 -0.13063 0.17522 -0.01621 -0.16286 R16 R17 R18 R19 R20 1 -0.00004 0.00031 -0.01166 0.22212 0.37430 R21 R22 R23 R24 R25 1 -0.01710 -0.02521 0.04199 0.26196 -0.00517 R26 R27 R28 R29 R30 1 -0.00214 -0.12456 -0.00096 0.12683 0.00373 R31 A1 A2 A3 A4 1 0.00802 -0.02007 -0.06999 -0.06741 -0.02531 A5 A6 A7 A8 A9 1 0.00940 0.01911 0.05862 0.06599 0.03075 A10 A11 A12 A13 A14 1 0.01518 0.06040 0.06769 0.02643 -0.01653 A15 A16 A17 A18 D1 1 -0.01716 -0.07091 -0.05868 -0.02085 -0.11605 D2 D3 D4 D5 D6 1 -0.10230 0.17910 0.19285 -0.12290 0.17196 D7 D8 D9 D10 D11 1 -0.11796 0.17690 0.15705 0.18312 -0.11055 D12 D13 D14 D15 D16 1 -0.08448 -0.13272 0.14982 -0.11530 0.16723 RFO step: Lambda0=6.911946016D-10 Lambda=-3.09813322D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031659 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03011 -0.00004 0.00000 -0.00009 -0.00009 2.03002 R2 2.03325 0.00003 0.00000 0.00008 0.00008 2.03334 R3 2.62545 -0.00004 0.00000 -0.00009 -0.00009 2.62536 R4 5.05893 -0.00003 0.00000 -0.00085 -0.00085 5.05807 R5 3.81850 0.00000 0.00000 -0.00081 -0.00081 3.81770 R6 4.52073 0.00002 0.00000 0.00001 0.00001 4.52074 R7 4.64396 -0.00001 0.00000 -0.00109 -0.00109 4.64286 R8 5.24792 -0.00001 0.00000 -0.00049 -0.00049 5.24743 R9 4.52069 0.00002 0.00000 -0.00002 -0.00002 4.52067 R10 4.64389 0.00000 0.00000 -0.00100 -0.00100 4.64290 R11 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03307 R12 2.62533 -0.00001 0.00000 0.00001 0.00001 2.62533 R13 5.05887 -0.00002 0.00000 -0.00073 -0.00073 5.05814 R14 5.24757 -0.00001 0.00000 -0.00007 -0.00007 5.24750 R15 5.05902 -0.00004 0.00000 -0.00095 -0.00095 5.05807 R16 5.24799 -0.00002 0.00000 -0.00050 -0.00050 5.24749 R17 2.03007 -0.00004 0.00000 -0.00007 -0.00007 2.03000 R18 2.03326 0.00003 0.00000 0.00008 0.00008 2.03335 R19 4.64391 -0.00001 0.00000 -0.00096 -0.00096 4.64295 R20 3.81845 0.00000 0.00000 -0.00061 -0.00061 3.81784 R21 4.52044 0.00003 0.00000 0.00041 0.00041 4.52085 R22 4.52031 0.00005 0.00000 0.00056 0.00056 4.52087 R23 5.24752 -0.00002 0.00000 -0.00015 -0.00015 5.24737 R24 4.64399 -0.00001 0.00000 -0.00109 -0.00109 4.64290 R25 2.03329 0.00002 0.00000 0.00005 0.00005 2.03334 R26 2.03011 -0.00005 0.00000 -0.00012 -0.00012 2.03000 R27 2.62540 -0.00005 0.00000 -0.00009 -0.00009 2.62531 R28 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03307 R29 2.62550 -0.00006 0.00000 -0.00013 -0.00013 2.62537 R30 2.03011 -0.00004 0.00000 -0.00008 -0.00008 2.03002 R31 2.03323 0.00004 0.00000 0.00012 0.00012 2.03335 A1 1.98625 0.00003 0.00000 0.00027 0.00027 1.98651 A2 2.07484 -0.00001 0.00000 -0.00021 -0.00021 2.07464 A3 2.07723 -0.00002 0.00000 -0.00012 -0.00012 2.07711 A4 2.06274 0.00001 0.00000 0.00014 0.00014 2.06288 A5 2.10327 -0.00003 0.00000 -0.00026 -0.00026 2.10301 A6 2.06273 0.00002 0.00000 0.00014 0.00014 2.06288 A7 2.07486 0.00000 0.00000 -0.00020 -0.00020 2.07466 A8 2.07720 -0.00002 0.00000 -0.00008 -0.00008 2.07712 A9 1.98632 0.00002 0.00000 0.00018 0.00018 1.98651 A10 1.98634 0.00002 0.00000 0.00017 0.00017 1.98651 A11 2.07725 -0.00003 0.00000 -0.00013 -0.00013 2.07712 A12 2.07480 0.00000 0.00000 -0.00012 -0.00012 2.07468 A13 2.06271 0.00001 0.00000 0.00016 0.00016 2.06287 A14 2.10325 -0.00002 0.00000 -0.00021 -0.00021 2.10304 A15 2.06273 0.00001 0.00000 0.00015 0.00015 2.06287 A16 2.07478 -0.00001 0.00000 -0.00015 -0.00015 2.07463 A17 2.07718 -0.00002 0.00000 -0.00007 -0.00007 2.07711 A18 1.98637 0.00002 0.00000 0.00014 0.00014 1.98651 D1 2.87121 0.00000 0.00000 -0.00024 -0.00024 2.87096 D2 -0.62506 -0.00001 0.00000 -0.00011 -0.00011 -0.62517 D3 0.31584 -0.00001 0.00000 -0.00021 -0.00021 0.31563 D4 3.10276 -0.00002 0.00000 -0.00008 -0.00008 3.10268 D5 0.62485 0.00001 0.00000 0.00033 0.00033 0.62518 D6 -3.10283 0.00001 0.00000 0.00021 0.00021 -3.10262 D7 -2.87142 0.00001 0.00000 0.00047 0.00047 -2.87095 D8 -0.31591 0.00001 0.00000 0.00034 0.00034 -0.31557 D9 -0.31606 0.00001 0.00000 0.00051 0.00051 -0.31555 D10 -3.10281 0.00001 0.00000 0.00018 0.00018 -3.10263 D11 -2.87158 0.00001 0.00000 0.00060 0.00060 -2.87098 D12 0.62486 0.00001 0.00000 0.00026 0.00026 0.62512 D13 -0.62502 -0.00001 0.00000 -0.00015 -0.00015 -0.62517 D14 3.10275 -0.00001 0.00000 -0.00006 -0.00006 3.10270 D15 2.87142 -0.00001 0.00000 -0.00049 -0.00049 2.87094 D16 0.31601 -0.00001 0.00000 -0.00039 -0.00039 0.31561 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000731 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-1.545615D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.6771 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3923 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4575 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7771 -DE/DX = 0.0 ! ! R9 R(2,14) 2.3922 -DE/DX = 0.0 ! ! R10 R(3,14) 2.4574 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,10) 2.677 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7769 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6771 -DE/DX = 0.0 ! ! R16 R(4,15) 2.7771 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.4575 -DE/DX = 0.0 ! ! R20 R(6,10) 2.0206 -DE/DX = 0.0 ! ! R21 R(6,11) 2.3921 -DE/DX = 0.0 ! ! R22 R(7,10) 2.392 -DE/DX = 0.0 ! ! R23 R(7,12) 2.7769 -DE/DX = 0.0 ! ! R24 R(8,10) 2.4575 -DE/DX = 0.0 ! ! R25 R(9,10) 1.076 -DE/DX = 0.0 ! ! R26 R(10,11) 1.0743 -DE/DX = -0.0001 ! ! R27 R(10,12) 1.3893 -DE/DX = -0.0001 ! ! R28 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R29 R(12,14) 1.3894 -DE/DX = -0.0001 ! ! R30 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R31 R(14,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8035 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8798 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0167 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1862 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5085 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1858 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8808 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.015 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8079 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.809 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0174 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8772 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1844 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5076 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1855 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8759 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0138 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8105 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5081 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8136 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0965 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7748 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.8012 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.7788 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.5205 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.1004 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.1091 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) -177.778 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -164.5294 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.8017 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -35.8109 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 177.7746 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 164.5205 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 18.106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006412 -0.073368 0.024938 2 1 0 0.037667 0.214120 1.059574 3 1 0 0.943744 0.050349 -0.488652 4 6 0 -1.177198 0.095048 -0.682829 5 1 0 -1.137873 0.049315 -1.756992 6 6 0 -2.404312 -0.102338 -0.062121 7 1 0 -2.516928 0.183222 0.967355 8 1 0 -3.304866 -0.000643 -0.642074 9 1 0 -3.329238 -2.221277 0.770751 10 6 0 -2.391865 -2.097548 0.257201 11 1 0 -2.422991 -2.384908 -0.777474 12 6 0 -1.208300 -2.265959 0.965000 13 1 0 -1.247664 -2.220028 2.039162 14 6 0 0.018909 -2.068603 0.344263 15 1 0 0.131497 -2.354381 -0.685175 16 1 0 0.919424 -2.170229 0.924258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074290 0.000000 3 H 1.075951 1.801332 0.000000 4 C 1.389327 2.127450 2.130281 0.000000 5 H 2.121253 3.056485 2.437585 1.075855 0.000000 6 C 2.412470 2.705847 3.378568 1.389262 2.121192 7 H 2.705778 2.556446 3.756842 2.127383 3.056434 8 H 3.378574 3.756895 4.251685 2.130209 2.437498 9 H 4.036869 4.165408 5.000475 3.479875 4.043161 10 C 3.146901 3.448222 4.036836 2.677041 3.199765 11 H 3.448055 4.023000 4.165189 2.776893 2.921716 12 C 2.677069 2.777080 3.479897 2.879351 3.574171 13 H 3.199681 2.921771 4.043108 3.574042 4.424112 14 C 2.020665 2.392247 2.457443 2.677120 3.199843 15 H 2.392265 3.106470 2.545799 2.777119 2.921960 16 H 2.457477 2.545766 2.632085 3.479946 4.043259 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.075957 1.801364 0.000000 9 H 2.457451 2.545607 2.632087 0.000000 10 C 2.020639 2.392043 2.457494 1.075969 0.000000 11 H 2.392112 3.106210 2.545733 1.801405 1.074290 12 C 2.677065 2.776869 3.479933 2.130283 1.389304 13 H 3.199662 2.921543 4.043115 2.437584 2.121222 14 C 3.146958 3.448105 4.036930 3.378651 2.412519 15 H 3.448220 4.022989 4.165397 3.756877 2.705807 16 H 4.036872 4.165225 5.000512 4.251740 3.378591 11 12 13 14 15 11 H 0.000000 12 C 2.127402 0.000000 13 H 3.056472 1.075865 0.000000 14 C 2.705775 1.389354 2.121278 0.000000 15 H 2.556338 2.127429 3.056494 1.074285 0.000000 16 H 3.756822 2.130266 2.437573 1.075941 1.801392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976803 1.206522 0.256721 2 1 0 -0.822361 1.278498 1.317412 3 1 0 -1.300356 2.126223 -0.198399 4 6 0 -1.412657 0.000379 -0.277582 5 1 0 -1.804474 0.000478 -1.279552 6 6 0 -0.977518 -1.205948 0.256721 7 1 0 -0.822922 -1.277948 1.317364 8 1 0 -1.301672 -2.125462 -0.198364 9 1 0 1.300347 -2.126269 0.198349 10 6 0 0.976798 -1.206525 -0.256730 11 1 0 0.822223 -1.278372 -1.317410 12 6 0 1.412662 -0.000426 0.277604 13 1 0 1.804296 -0.000562 1.279656 14 6 0 0.977537 1.205994 -0.256740 15 1 0 0.823157 1.277965 -1.317436 16 1 0 1.301645 2.125471 0.198413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903089 4.0330207 2.4712181 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10049 -1.03224 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65468 -0.63084 -0.60681 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50790 -0.50746 -0.50302 Alpha occ. eigenvalues -- -0.47902 -0.33707 -0.28109 Alpha virt. eigenvalues -- 0.14413 0.20670 0.28005 0.28800 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33094 0.34108 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38822 0.41865 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57359 0.87996 0.88831 0.89372 Alpha virt. eigenvalues -- 0.93604 0.97948 0.98268 1.06953 1.07130 Alpha virt. eigenvalues -- 1.07489 1.09162 1.12133 1.14697 1.20020 Alpha virt. eigenvalues -- 1.26118 1.28948 1.29575 1.31542 1.33179 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45972 1.48852 1.61264 1.62730 1.67659 Alpha virt. eigenvalues -- 1.77702 1.95825 2.00046 2.28240 2.30787 Alpha virt. eigenvalues -- 2.75378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372940 0.397060 0.387638 0.438467 -0.042382 -0.112795 2 H 0.397060 0.474431 -0.024099 -0.049712 0.002274 0.000553 3 H 0.387638 -0.024099 0.471764 -0.044466 -0.002378 0.003383 4 C 0.438467 -0.049712 -0.044466 5.303537 0.407678 0.438483 5 H -0.042382 0.002274 -0.002378 0.407678 0.468760 -0.042391 6 C -0.112795 0.000553 0.003383 0.438483 -0.042391 5.373021 7 H 0.000554 0.001853 -0.000042 -0.049716 0.002274 0.397069 8 H 0.003383 -0.000042 -0.000062 -0.044473 -0.002378 0.387647 9 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010537 10 C -0.018439 0.000460 0.000187 -0.055767 0.000216 0.093283 11 H 0.000461 -0.000005 -0.000011 -0.006385 0.000398 -0.021005 12 C -0.055759 -0.006384 0.001082 -0.052608 0.000010 -0.055761 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000216 14 C 0.093362 -0.020999 -0.010537 -0.055753 0.000217 -0.018435 15 H -0.020996 0.000959 -0.000563 -0.006381 0.000398 0.000461 16 H -0.010537 -0.000563 -0.000290 0.001082 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000554 0.003383 0.000187 -0.018439 0.000461 -0.055759 2 H 0.001853 -0.000042 -0.000011 0.000460 -0.000005 -0.006384 3 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001082 4 C -0.049716 -0.044473 0.001082 -0.055767 -0.006385 -0.052608 5 H 0.002274 -0.002378 -0.000016 0.000216 0.000398 0.000010 6 C 0.397069 0.387647 -0.010537 0.093283 -0.021005 -0.055761 7 H 0.474413 -0.024092 -0.000564 -0.021011 0.000960 -0.006387 8 H -0.024092 0.471753 -0.000290 -0.010533 -0.000564 0.001082 9 H -0.000564 -0.000290 0.471748 0.387643 -0.024090 -0.044465 10 C -0.021011 -0.010533 0.387643 5.373034 0.397062 0.438489 11 H 0.000960 -0.000564 -0.024090 0.397062 0.474422 -0.049718 12 C -0.006387 0.001082 -0.044465 0.438489 -0.049718 5.303534 13 H 0.000399 -0.000016 -0.002377 -0.042393 0.002274 0.407672 14 C 0.000461 0.000187 0.003383 -0.112785 0.000553 0.438460 15 H -0.000005 -0.000011 -0.000042 0.000553 0.001854 -0.049715 16 H -0.000011 0.000000 -0.000062 0.003383 -0.000042 -0.044469 13 14 15 16 1 C 0.000217 0.093362 -0.020996 -0.010537 2 H 0.000398 -0.020999 0.000959 -0.000563 3 H -0.000016 -0.010537 -0.000563 -0.000290 4 C 0.000010 -0.055753 -0.006381 0.001082 5 H 0.000004 0.000217 0.000398 -0.000016 6 C 0.000216 -0.018435 0.000461 0.000187 7 H 0.000399 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 H -0.002377 0.003383 -0.000042 -0.000062 10 C -0.042393 -0.112785 0.000553 0.003383 11 H 0.002274 0.000553 0.001854 -0.000042 12 C 0.407672 0.438460 -0.049715 -0.044469 13 H 0.468780 -0.042385 0.002274 -0.002377 14 C -0.042385 5.372943 0.397057 0.387640 15 H 0.002274 0.397057 0.474418 -0.024090 16 H -0.002377 0.387640 -0.024090 0.471750 Mulliken atomic charges: 1 1 C -0.433362 2 H 0.223825 3 H 0.218409 4 C -0.225078 5 H 0.207331 6 C -0.433379 7 H 0.223845 8 H 0.218410 9 H 0.218413 10 C -0.433382 11 H 0.223835 12 C -0.225064 13 H 0.207319 14 C -0.433369 15 H 0.223830 16 H 0.218416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008872 2 H 0.000000 3 H 0.000000 4 C -0.017747 5 H 0.000000 6 C 0.008876 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008866 11 H 0.000000 12 C -0.017745 13 H 0.000000 14 C 0.008878 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6396 ZZ= -36.8784 XY= 0.0028 XZ= 2.0267 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3247 ZZ= 2.0859 XY= 0.0028 XZ= 2.0267 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0027 YYY= -0.0005 ZZZ= 0.0001 XYY= 0.0001 XXY= 0.0004 XXZ= -0.0008 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0006 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7208 YYYY= -308.2367 ZZZZ= -86.4945 XXXY= 0.0198 XXXZ= 13.2416 YYYX= 0.0061 YYYZ= -0.0034 ZZZX= 2.6593 ZZZY= -0.0009 XXYY= -111.4894 XXZZ= -73.4798 YYZZ= -68.8315 XXYZ= -0.0012 YYXZ= 4.0239 ZZXY= 0.0007 N-N= 2.317471851242D+02 E-N=-1.001834263375D+03 KE= 2.312258143384D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 H,6,B8,4,A7,1,D6,0 C,6,B9,4,A8,1,D7,0 H,10,B10,6,A9,4,D8,0 C,10,B11,6,A10,4,D9,0 H,12,B12,10,A11,6,D10,0 C,12,B13,10,A12,6,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.07428952 B2=1.07595093 B3=1.38932727 B4=1.07585517 B5=1.38926229 B6=1.07426625 B7=1.07595743 B8=2.45745074 B9=2.02063919 B10=1.07428966 B11=1.38930422 B12=1.07586469 B13=1.38935416 B14=1.07428539 B15=1.07594064 A1=113.80346929 A2=119.01668084 A3=118.18616592 A4=120.50846387 A5=118.88081025 A6=119.01497337 A7=127.32822405 A8=101.85624627 A9=96.4156251 A10=101.85601082 A11=118.18443959 A12=120.50755644 A13=118.87588954 A14=119.01384847 D1=148.03112846 D2=18.09646129 D3=177.77476721 D4=35.80116702 D5=-177.7788135 D6=-67.30080927 D7=-68.44682427 D8=-66.37936122 D9=54.96474905 D10=91.21972978 D11=-68.44914731 D12=-35.81086608 D13=177.77464956 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\18-Feb-2009\0\\# o pt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Title Card Req uired\\0,1\C,0.0064121852,-0.0733675775,0.0249378129\H,0.0376670341,0. 2141202478,1.0595739133\H,0.9437436787,0.0503491508,-0.488651763\C,-1. 1771977203,0.0950475403,-0.6828292504\H,-1.1378733454,0.0493153699,-1. 75699242\C,-2.4043123684,-0.102338386,-0.0621214673\H,-2.5169284971,0. 1832217782,0.9673545994\H,-3.304866407,-0.000642922,-0.6420739222\H,-3 .3292377037,-2.2212770436,0.7707507988\C,-2.3918650058,-2.0975478132,0 .2572014429\H,-2.4229912287,-2.3849075076,-0.7774742761\C,-1.208300283 3,-2.2659590999,0.9649997233\H,-1.2476642421,-2.2200279466,2.039162488 \C,0.0189086344,-2.0686028803,0.344263241\H,0.1314970705,-2.3543813094 ,-0.6851752589\H,0.9194235072,-2.1702285752,0.9242575967\\Version=EM64 L-G03RevE.01\State=1-A\HF=-231.6193224\RMSD=2.530e-09\RMSF=4.027e-05\T hermal=0.\Dipole=-0.0000003,0.0000516,-0.0000157\PG=C01 [X(C6H10)]\\@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 7 minutes 35.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 17:23:10 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0064121852,-0.0733675775,0.0249378129 H,0,0.0376670341,0.2141202478,1.0595739133 H,0,0.9437436787,0.0503491508,-0.488651763 C,0,-1.1771977203,0.0950475403,-0.6828292504 H,0,-1.1378733454,0.0493153699,-1.75699242 C,0,-2.4043123684,-0.102338386,-0.0621214673 H,0,-2.5169284971,0.1832217782,0.9673545994 H,0,-3.304866407,-0.000642922,-0.6420739222 H,0,-3.3292377037,-2.2212770436,0.7707507988 C,0,-2.3918650058,-2.0975478132,0.2572014429 H,0,-2.4229912287,-2.3849075076,-0.7774742761 C,0,-1.2083002833,-2.2659590999,0.9649997233 H,0,-1.2476642421,-2.2200279466,2.039162488 C,0,0.0189086344,-2.0686028803,0.344263241 H,0,0.1314970705,-2.3543813094,-0.6851752589 H,0,0.9194235072,-2.1702285752,0.9242575967 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.6771 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.0207 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.3923 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.4575 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.7771 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.3922 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.4574 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.677 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.7769 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.6771 calculate D2E/DX2 analytically ! ! R16 R(4,15) 2.7771 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.4575 calculate D2E/DX2 analytically ! ! R20 R(6,10) 2.0206 calculate D2E/DX2 analytically ! ! R21 R(6,11) 2.3921 calculate D2E/DX2 analytically ! ! R22 R(7,10) 2.392 calculate D2E/DX2 analytically ! ! R23 R(7,12) 2.7769 calculate D2E/DX2 analytically ! ! R24 R(8,10) 2.4575 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.0743 calculate D2E/DX2 analytically ! ! R27 R(10,12) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R29 R(12,14) 1.3894 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R31 R(14,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8035 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8798 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0167 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1862 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.5085 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1858 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.8808 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.015 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8079 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.809 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0174 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8772 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.1844 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 120.5076 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1855 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.8759 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.0138 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8105 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5081 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8136 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0965 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7748 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 35.8012 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -177.7788 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -164.5205 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -18.1004 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -18.1091 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) -177.778 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -164.5294 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 35.8017 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -35.8109 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 177.7746 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 164.5205 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 18.106 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 0.006412 -0.073368 0.024938 2 1 0 0.037667 0.214120 1.059574 3 1 0 0.943744 0.050349 -0.488652 4 6 0 -1.177198 0.095048 -0.682829 5 1 0 -1.137873 0.049315 -1.756992 6 6 0 -2.404312 -0.102338 -0.062121 7 1 0 -2.516928 0.183222 0.967355 8 1 0 -3.304866 -0.000643 -0.642074 9 1 0 -3.329238 -2.221277 0.770751 10 6 0 -2.391865 -2.097548 0.257201 11 1 0 -2.422991 -2.384908 -0.777474 12 6 0 -1.208300 -2.265959 0.965000 13 1 0 -1.247664 -2.220028 2.039162 14 6 0 0.018909 -2.068603 0.344263 15 1 0 0.131497 -2.354381 -0.685175 16 1 0 0.919424 -2.170229 0.924258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074290 0.000000 3 H 1.075951 1.801332 0.000000 4 C 1.389327 2.127450 2.130281 0.000000 5 H 2.121253 3.056485 2.437585 1.075855 0.000000 6 C 2.412470 2.705847 3.378568 1.389262 2.121192 7 H 2.705778 2.556446 3.756842 2.127383 3.056434 8 H 3.378574 3.756895 4.251685 2.130209 2.437498 9 H 4.036869 4.165408 5.000475 3.479875 4.043161 10 C 3.146901 3.448222 4.036836 2.677041 3.199765 11 H 3.448055 4.023000 4.165189 2.776893 2.921716 12 C 2.677069 2.777080 3.479897 2.879351 3.574171 13 H 3.199681 2.921771 4.043108 3.574042 4.424112 14 C 2.020665 2.392247 2.457443 2.677120 3.199843 15 H 2.392265 3.106470 2.545799 2.777119 2.921960 16 H 2.457477 2.545766 2.632085 3.479946 4.043259 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.075957 1.801364 0.000000 9 H 2.457451 2.545607 2.632087 0.000000 10 C 2.020639 2.392043 2.457494 1.075969 0.000000 11 H 2.392112 3.106210 2.545733 1.801405 1.074290 12 C 2.677065 2.776869 3.479933 2.130283 1.389304 13 H 3.199662 2.921543 4.043115 2.437584 2.121222 14 C 3.146958 3.448105 4.036930 3.378651 2.412519 15 H 3.448220 4.022989 4.165397 3.756877 2.705807 16 H 4.036872 4.165225 5.000512 4.251740 3.378591 11 12 13 14 15 11 H 0.000000 12 C 2.127402 0.000000 13 H 3.056472 1.075865 0.000000 14 C 2.705775 1.389354 2.121278 0.000000 15 H 2.556338 2.127429 3.056494 1.074285 0.000000 16 H 3.756822 2.130266 2.437573 1.075941 1.801392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976803 1.206522 0.256721 2 1 0 -0.822361 1.278498 1.317412 3 1 0 -1.300356 2.126223 -0.198399 4 6 0 -1.412657 0.000379 -0.277582 5 1 0 -1.804474 0.000478 -1.279552 6 6 0 -0.977518 -1.205948 0.256721 7 1 0 -0.822922 -1.277948 1.317364 8 1 0 -1.301672 -2.125462 -0.198364 9 1 0 1.300347 -2.126269 0.198349 10 6 0 0.976798 -1.206525 -0.256730 11 1 0 0.822223 -1.278372 -1.317410 12 6 0 1.412662 -0.000426 0.277604 13 1 0 1.804296 -0.000562 1.279656 14 6 0 0.977537 1.205994 -0.256740 15 1 0 0.823157 1.277965 -1.317436 16 1 0 1.301645 2.125471 0.198413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903089 4.0330207 2.4712181 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7471851242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.619322359 A.U. after 1 cycles Convg = 0.3622D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652346. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 9.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652682. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.12D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10049 -1.03224 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65468 -0.63084 -0.60681 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50790 -0.50746 -0.50302 Alpha occ. eigenvalues -- -0.47902 -0.33707 -0.28109 Alpha virt. eigenvalues -- 0.14413 0.20670 0.28005 0.28800 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33094 0.34108 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38822 0.41865 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57359 0.87996 0.88831 0.89372 Alpha virt. eigenvalues -- 0.93604 0.97948 0.98268 1.06953 1.07130 Alpha virt. eigenvalues -- 1.07489 1.09162 1.12133 1.14697 1.20020 Alpha virt. eigenvalues -- 1.26118 1.28948 1.29575 1.31542 1.33179 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45972 1.48852 1.61264 1.62730 1.67659 Alpha virt. eigenvalues -- 1.77702 1.95825 2.00046 2.28240 2.30787 Alpha virt. eigenvalues -- 2.75378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372940 0.397060 0.387638 0.438467 -0.042382 -0.112795 2 H 0.397060 0.474431 -0.024099 -0.049712 0.002274 0.000553 3 H 0.387638 -0.024099 0.471764 -0.044466 -0.002378 0.003383 4 C 0.438467 -0.049712 -0.044466 5.303537 0.407678 0.438483 5 H -0.042382 0.002274 -0.002378 0.407678 0.468760 -0.042391 6 C -0.112795 0.000553 0.003383 0.438483 -0.042391 5.373021 7 H 0.000554 0.001853 -0.000042 -0.049716 0.002274 0.397069 8 H 0.003383 -0.000042 -0.000062 -0.044473 -0.002378 0.387647 9 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010537 10 C -0.018439 0.000460 0.000187 -0.055767 0.000216 0.093283 11 H 0.000461 -0.000005 -0.000011 -0.006385 0.000398 -0.021005 12 C -0.055759 -0.006384 0.001082 -0.052608 0.000010 -0.055761 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000216 14 C 0.093362 -0.020999 -0.010537 -0.055753 0.000217 -0.018435 15 H -0.020996 0.000959 -0.000563 -0.006381 0.000398 0.000461 16 H -0.010537 -0.000563 -0.000290 0.001082 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000554 0.003383 0.000187 -0.018439 0.000461 -0.055759 2 H 0.001853 -0.000042 -0.000011 0.000460 -0.000005 -0.006384 3 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001082 4 C -0.049716 -0.044473 0.001082 -0.055767 -0.006385 -0.052608 5 H 0.002274 -0.002378 -0.000016 0.000216 0.000398 0.000010 6 C 0.397069 0.387647 -0.010537 0.093283 -0.021005 -0.055761 7 H 0.474413 -0.024092 -0.000564 -0.021011 0.000960 -0.006387 8 H -0.024092 0.471753 -0.000290 -0.010533 -0.000564 0.001082 9 H -0.000564 -0.000290 0.471748 0.387643 -0.024090 -0.044465 10 C -0.021011 -0.010533 0.387643 5.373034 0.397062 0.438489 11 H 0.000960 -0.000564 -0.024090 0.397062 0.474422 -0.049718 12 C -0.006387 0.001082 -0.044465 0.438489 -0.049718 5.303534 13 H 0.000399 -0.000016 -0.002377 -0.042393 0.002274 0.407672 14 C 0.000461 0.000187 0.003383 -0.112785 0.000553 0.438460 15 H -0.000005 -0.000011 -0.000042 0.000553 0.001854 -0.049715 16 H -0.000011 0.000000 -0.000062 0.003383 -0.000042 -0.044469 13 14 15 16 1 C 0.000217 0.093362 -0.020996 -0.010537 2 H 0.000398 -0.020999 0.000959 -0.000563 3 H -0.000016 -0.010537 -0.000563 -0.000290 4 C 0.000010 -0.055753 -0.006381 0.001082 5 H 0.000004 0.000217 0.000398 -0.000016 6 C 0.000216 -0.018435 0.000461 0.000187 7 H 0.000399 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 H -0.002377 0.003383 -0.000042 -0.000062 10 C -0.042393 -0.112785 0.000553 0.003383 11 H 0.002274 0.000553 0.001854 -0.000042 12 C 0.407672 0.438460 -0.049715 -0.044469 13 H 0.468780 -0.042385 0.002274 -0.002377 14 C -0.042385 5.372943 0.397057 0.387640 15 H 0.002274 0.397057 0.474418 -0.024090 16 H -0.002377 0.387640 -0.024090 0.471750 Mulliken atomic charges: 1 1 C -0.433362 2 H 0.223825 3 H 0.218409 4 C -0.225078 5 H 0.207331 6 C -0.433379 7 H 0.223845 8 H 0.218410 9 H 0.218413 10 C -0.433382 11 H 0.223835 12 C -0.225064 13 H 0.207319 14 C -0.433369 15 H 0.223830 16 H 0.218416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008872 2 H 0.000000 3 H 0.000000 4 C -0.017747 5 H 0.000000 6 C 0.008876 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008866 11 H 0.000000 12 C -0.017745 13 H 0.000000 14 C 0.008878 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084173 2 H -0.009743 3 H 0.018007 4 C -0.212349 5 H 0.027442 6 C 0.084171 7 H -0.009725 8 H 0.018020 9 H 0.018028 10 C 0.084148 11 H -0.009728 12 C -0.212361 13 H 0.027442 14 C 0.084191 15 H -0.009733 16 H 0.018016 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092436 2 H 0.000000 3 H 0.000000 4 C -0.184907 5 H 0.000000 6 C 0.092467 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092448 11 H 0.000000 12 C -0.184919 13 H 0.000000 14 C 0.092475 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6396 ZZ= -36.8784 XY= 0.0028 XZ= 2.0267 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3247 ZZ= 2.0859 XY= 0.0028 XZ= 2.0267 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0027 YYY= -0.0005 ZZZ= 0.0001 XYY= 0.0001 XXY= 0.0004 XXZ= -0.0008 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0006 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7208 YYYY= -308.2367 ZZZZ= -86.4945 XXXY= 0.0198 XXXZ= 13.2416 YYYX= 0.0061 YYYZ= -0.0034 ZZZX= 2.6593 ZZZY= -0.0009 XXYY= -111.4894 XXZZ= -73.4798 YYZZ= -68.8315 XXYZ= -0.0012 YYXZ= 4.0239 ZZXY= 0.0007 N-N= 2.317471851242D+02 E-N=-1.001834263377D+03 KE= 2.312258143366D+02 Exact polarizability: 64.170 0.003 70.948 5.803 -0.002 49.763 Approx polarizability: 63.879 0.002 69.201 7.402 -0.002 45.874 Full mass-weighted force constant matrix: Low frequencies --- -818.0317 -0.0006 -0.0006 -0.0004 4.8864 5.1797 Low frequencies --- 6.6535 209.6217 395.8014 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0421369 2.5544440 0.4533173 Diagonal vibrational hyperpolarizability: -0.0063694 0.0175699 -0.0028622 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0317 209.6217 395.8014 Red. masses -- 9.8845 2.2189 6.7611 Frc consts -- 3.8971 0.0574 0.6241 IR Inten -- 5.8644 1.5705 0.0000 Raman Activ -- 0.0000 0.0000 16.9097 Depolar (P) -- 0.1289 0.7184 0.3831 Depolar (U) -- 0.2284 0.8361 0.5540 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -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 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.1376 422.0465 497.0302 Red. masses -- 4.3765 1.9981 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0000 6.3462 0.0000 Raman Activ -- 17.2247 0.0000 3.8783 Depolar (P) -- 0.7500 0.7291 0.5430 Depolar (U) -- 0.8571 0.8433 0.7038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 2 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 6 6 0.20 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 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.0526 574.7966 876.0534 Red. masses -- 1.5775 2.6379 1.6024 Frc consts -- 0.2592 0.5135 0.7246 IR Inten -- 1.2908 0.0000 171.4461 Raman Activ -- 0.0000 36.2075 0.0110 Depolar (P) -- 0.7289 0.7495 0.7238 Depolar (U) -- 0.8432 0.8568 0.8398 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.15 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.37 -0.03 0.12 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.34 0.00 0.18 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.15 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.37 0.03 0.12 9 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.35 -0.03 0.11 10 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 11 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.31 0.00 0.17 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.35 0.03 0.11 10 11 12 A A A Frequencies -- 876.5487 905.0295 909.5850 Red. masses -- 1.3912 1.1816 1.1447 Frc consts -- 0.6298 0.5702 0.5580 IR Inten -- 0.1938 30.2347 0.0000 Raman Activ -- 9.7522 0.0000 0.7426 Depolar (P) -- 0.7222 0.7082 0.7500 Depolar (U) -- 0.8387 0.8292 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 1 0.13 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 3 1 -0.30 0.02 0.15 -0.42 -0.02 0.17 0.21 -0.11 -0.26 4 6 0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 -0.40 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 6 6 -0.01 -0.03 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.13 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 8 1 -0.30 -0.02 0.15 0.42 -0.02 -0.17 -0.21 -0.11 0.26 9 1 0.32 -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 0.43 0.00 -0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 16 1 0.32 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.0911 1087.0228 1097.1131 Red. masses -- 1.2974 1.9475 1.2742 Frc consts -- 0.7939 1.3558 0.9036 IR Inten -- 3.4687 0.0000 38.4262 Raman Activ -- 0.0000 36.4076 0.0000 Depolar (P) -- 0.1852 0.1279 0.3104 Depolar (U) -- 0.3125 0.2268 0.4738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 3 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.24 0.29 -0.10 -0.03 0.09 0.01 -0.24 -0.08 0.05 8 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 9 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.11 -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 -0.24 0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 15 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3589 1135.2420 1137.2641 Red. masses -- 1.0524 1.7019 1.0262 Frc consts -- 0.7604 1.2923 0.7820 IR Inten -- 0.0000 4.3401 2.7691 Raman Activ -- 3.5651 0.0000 0.0000 Depolar (P) -- 0.7500 0.5261 0.2753 Depolar (U) -- 0.8571 0.6895 0.4317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 3 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 7 1 0.23 -0.25 -0.02 -0.04 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 0.26 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 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.8130 1222.0251 1247.3243 Red. masses -- 1.2576 1.1707 1.2330 Frc consts -- 1.0053 1.0300 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9753 12.5798 7.7069 Depolar (P) -- 0.6642 0.0867 0.7500 Depolar (U) -- 0.7982 0.1595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 3 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 4 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 -0.16 0.01 0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 8 1 -0.40 0.20 0.00 -0.03 0.02 -0.01 0.34 -0.06 -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 0.00 -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 0.16 -0.01 -0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 16 1 0.40 -0.20 0.00 0.03 -0.02 0.01 -0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.1450 1367.7836 1391.4648 Red. masses -- 1.3420 1.4599 1.8722 Frc consts -- 1.2696 1.6092 2.1357 IR Inten -- 6.2134 2.9433 0.0000 Raman Activ -- 0.0000 0.0001 23.8758 Depolar (P) -- 0.6891 0.4004 0.2109 Depolar (U) -- 0.8159 0.5719 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 0.40 0.08 -0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 3 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 10 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 11 1 0.40 0.08 -0.07 -0.19 -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 0.40 -0.08 -0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8350 1414.3000 1575.1759 Red. masses -- 1.3660 1.9622 1.4008 Frc consts -- 1.6043 2.3125 2.0478 IR Inten -- 0.0003 1.1659 4.9062 Raman Activ -- 26.1186 0.0070 0.0000 Depolar (P) -- 0.7500 0.7490 0.6108 Depolar (U) -- 0.8571 0.8565 0.7583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 2 1 -0.08 -0.20 -0.04 -0.12 -0.38 -0.04 0.00 -0.14 0.03 3 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 1 -0.04 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 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 15 1 -0.08 0.20 -0.04 -0.12 0.38 -0.04 0.00 -0.14 -0.03 16 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9463 1677.7200 1679.4906 Red. masses -- 1.2445 1.4313 1.2229 Frc consts -- 1.8911 2.3737 2.0324 IR Inten -- 0.0000 0.1998 11.5225 Raman Activ -- 18.3185 0.0008 0.0050 Depolar (P) -- 0.7500 0.7500 0.7473 Depolar (U) -- 0.8571 0.8571 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 2 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.32 -0.04 3 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.32 -0.04 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.31 9 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 0.07 0.15 0.33 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 -0.08 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7273 1731.9146 3299.3165 Red. masses -- 1.2184 2.5131 1.0604 Frc consts -- 2.0278 4.4413 6.8008 IR Inten -- 0.0031 0.0000 19.0874 Raman Activ -- 18.7401 3.3430 0.3150 Depolar (P) -- 0.7471 0.7500 0.7373 Depolar (U) -- 0.8552 0.8571 0.8488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 2 1 0.07 -0.33 0.05 -0.04 0.32 -0.06 0.04 0.01 0.23 3 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.10 0.29 -0.15 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 0.26 6 6 0.01 -0.06 0.04 0.02 -0.12 0.03 0.01 0.03 -0.01 7 1 0.08 0.33 0.05 0.04 0.32 0.06 0.05 -0.01 0.28 8 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.12 -0.34 -0.18 9 1 0.06 0.15 0.32 -0.03 -0.02 -0.22 -0.12 0.35 -0.18 10 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.01 -0.03 -0.01 11 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.05 0.01 0.29 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 0.05 -0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 15 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.23 16 1 0.06 -0.15 0.32 0.03 -0.02 0.22 -0.10 -0.29 -0.15 34 35 36 A A A Frequencies -- 3299.7610 3304.0842 3306.0890 Red. masses -- 1.0588 1.0634 1.0571 Frc consts -- 6.7927 6.8399 6.8074 IR Inten -- 0.1249 0.0096 41.9215 Raman Activ -- 47.9201 147.9834 0.0303 Depolar (P) -- 0.7497 0.2698 0.2769 Depolar (U) -- 0.8569 0.4250 0.4336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 1 0.06 0.01 0.34 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 3 1 -0.12 0.35 -0.18 0.10 -0.29 0.15 0.11 -0.31 0.16 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.01 0.00 0.02 -0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.05 0.01 -0.30 -0.04 0.01 -0.24 0.06 -0.02 0.33 8 1 0.10 0.29 0.15 0.11 0.30 0.16 -0.11 -0.31 -0.16 9 1 0.10 -0.30 0.16 -0.10 0.29 -0.15 0.11 -0.30 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 -0.30 0.04 0.01 0.23 -0.05 -0.01 -0.33 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.01 0.00 0.02 0.14 0.00 0.36 0.00 0.00 0.01 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.06 -0.01 0.34 0.04 -0.01 0.23 0.06 -0.02 0.34 16 1 -0.12 -0.34 -0.18 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.7398 3319.3188 3372.4124 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0501 7.0341 7.4690 IR Inten -- 26.5147 0.0082 6.4329 Raman Activ -- 0.1009 320.2742 0.0019 Depolar (P) -- 0.1334 0.1415 0.7264 Depolar (U) -- 0.2353 0.2480 0.8415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.36 3 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 -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 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.30 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 -0.22 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 0.59 -0.20 0.00 -0.51 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 16 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.0321 3378.3860 3382.8915 Red. masses -- 1.1146 1.1137 1.1122 Frc consts -- 7.4934 7.4889 7.4993 IR Inten -- 0.0010 0.0002 43.2178 Raman Activ -- 124.4307 94.8845 0.0025 Depolar (P) -- 0.6413 0.7443 0.7078 Depolar (U) -- 0.7815 0.8534 0.8289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.05 0.01 -0.02 0.03 0.01 -0.02 0.04 2 1 0.07 0.03 0.41 -0.04 -0.02 -0.30 -0.06 -0.03 -0.36 3 1 0.11 -0.33 0.16 -0.08 0.22 -0.11 -0.09 0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.15 0.01 0.00 0.03 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.03 -0.02 -0.02 -0.05 0.01 0.02 0.04 7 1 0.05 -0.02 0.27 0.07 -0.03 0.43 -0.06 0.03 -0.36 8 1 0.07 0.22 0.11 0.11 0.33 0.16 -0.09 -0.27 -0.13 9 1 -0.11 0.33 -0.16 0.07 -0.22 0.10 -0.09 0.27 -0.13 10 6 0.01 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 11 1 -0.07 -0.03 -0.41 0.04 0.02 0.30 -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 -0.01 0.00 -0.03 -0.06 0.00 -0.16 14 6 0.01 0.02 0.03 0.01 0.02 0.05 0.01 0.02 0.04 15 1 -0.05 0.02 -0.27 -0.07 0.03 -0.43 -0.06 0.03 -0.36 16 1 -0.08 -0.23 -0.11 -0.11 -0.33 -0.16 -0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.16334 447.49118 730.30429 X 0.99990 0.00018 0.01382 Y -0.00018 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19355 0.11860 Rotational constants (GHZ): 4.59031 4.03302 2.47122 1 imaginary frequencies ignored. Zero-point vibrational energy 400698.1 (Joules/Mol) 95.76914 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.60 569.47 603.04 607.23 715.11 (Kelvin) 759.75 827.00 1260.44 1261.16 1302.13 1308.69 1466.24 1563.98 1578.50 1593.24 1633.36 1636.27 1675.90 1758.22 1794.62 1823.14 1967.93 2002.01 2031.31 2034.86 2266.32 2310.60 2413.86 2416.41 2418.19 2491.84 4746.97 4747.61 4753.83 4756.72 4772.04 4775.75 4852.14 4860.23 4860.74 4867.22 Zero-point correction= 0.152618 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158922 Thermal correction to Gibbs Free Energy= 0.124112 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 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 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.817915D-57 -57.087292 -131.448347 Total V=0 0.129389D+14 13.111898 30.191261 Vib (Bot) 0.218089D-69 -69.661366 -160.401223 Vib (Bot) 1 0.947642D+00 -0.023356 -0.053778 Vib (Bot) 2 0.451697D+00 -0.345153 -0.794743 Vib (Bot) 3 0.419206D+00 -0.377572 -0.869393 Vib (Bot) 4 0.415391D+00 -0.381543 -0.878535 Vib (Bot) 5 0.331541D+00 -0.479463 -1.104004 Vib (Bot) 6 0.303415D+00 -0.517964 -1.192655 Vib (Bot) 7 0.266486D+00 -0.574325 -1.322432 Vib (V=0) 0.345004D+01 0.537824 1.238385 Vib (V=0) 1 0.157146D+01 0.196303 0.452005 Vib (V=0) 2 0.117382D+01 0.069601 0.160261 Vib (V=0) 3 0.115248D+01 0.061634 0.141919 Vib (V=0) 4 0.115004D+01 0.060712 0.139795 Vib (V=0) 5 0.109993D+01 0.041366 0.095249 Vib (V=0) 6 0.108486D+01 0.035373 0.081450 Vib (V=0) 7 0.106658D+01 0.027994 0.064459 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128315D+06 5.108277 11.762243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049177 -0.000006965 0.000093952 2 1 -0.000027292 0.000003214 -0.000034959 3 1 0.000013497 -0.000012007 -0.000041440 4 6 0.000034296 -0.000059580 0.000016106 5 1 0.000001902 0.000016192 -0.000000436 6 6 0.000020008 0.000015229 0.000101372 7 1 0.000021588 0.000021038 -0.000022417 8 1 -0.000010635 -0.000020164 -0.000032277 9 1 -0.000002541 0.000017495 0.000029049 10 6 0.000055364 -0.000025673 -0.000097600 11 1 0.000016358 -0.000014557 0.000039969 12 6 0.000014176 0.000076771 -0.000031487 13 1 0.000003324 -0.000024454 -0.000005458 14 6 -0.000092960 0.000005909 -0.000084168 15 1 -0.000018325 -0.000006444 0.000032984 16 1 0.000020418 0.000013997 0.000036812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101372 RMS 0.000040272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061847 RMS 0.000023583 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 --- -0.04851 0.00904 0.01078 0.01355 0.01401 Eigenvalues --- 0.01686 0.02146 0.02460 0.02620 0.03274 Eigenvalues --- 0.03311 0.03568 0.04143 0.04696 0.04979 Eigenvalues --- 0.06332 0.08505 0.11858 0.12428 0.12483 Eigenvalues --- 0.12581 0.12833 0.13404 0.13813 0.15952 Eigenvalues --- 0.16599 0.19610 0.22710 0.32712 0.35562 Eigenvalues --- 0.35905 0.36348 0.36764 0.37536 0.38664 Eigenvalues --- 0.39097 0.39293 0.39761 0.40588 0.48466 Eigenvalues --- 0.50255 0.512831000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01098 0.01600 0.14106 -0.13196 -0.37309 R6 R7 R8 R9 R10 1 -0.09404 -0.19166 0.05053 -0.08939 -0.19831 R11 R12 R13 R14 R15 1 0.00017 -0.14049 0.13818 -0.05668 -0.12551 R16 R17 R18 R19 R20 1 0.05001 -0.01209 -0.01770 0.20401 0.39444 R21 R22 R23 R24 R25 1 0.09471 0.08922 -0.02081 0.21399 -0.01630 R26 R27 R28 R29 R30 1 -0.01127 -0.13618 -0.00025 0.14085 0.01125 R31 A1 A2 A3 A4 1 0.01564 -0.01700 -0.06712 -0.06493 -0.02225 A5 A6 A7 A8 A9 1 0.00304 0.02005 0.06606 0.06962 0.02198 A10 A11 A12 A13 A14 1 0.01642 0.06417 0.06633 0.02290 -0.00694 A15 A16 A17 A18 D1 1 -0.01836 -0.06817 -0.06231 -0.01753 -0.11445 D2 D3 D4 D5 D6 1 -0.10786 0.16429 0.17088 -0.12124 0.17499 D7 D8 D9 D10 D11 1 -0.12304 0.17318 0.16126 0.17237 -0.11344 D12 D13 D14 D15 D16 1 -0.10233 -0.11708 0.15991 -0.11416 0.16283 Angle between quadratic step and forces= 57.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020300 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03011 -0.00004 0.00000 -0.00009 -0.00009 2.03002 R2 2.03325 0.00003 0.00000 0.00008 0.00008 2.03333 R3 2.62545 -0.00004 0.00000 -0.00011 -0.00011 2.62534 R4 5.05893 -0.00003 0.00000 -0.00058 -0.00058 5.05834 R5 3.81850 0.00000 0.00000 -0.00044 -0.00044 3.81806 R6 4.52073 0.00002 0.00000 -0.00003 -0.00003 4.52070 R7 4.64396 -0.00001 0.00000 -0.00065 -0.00065 4.64331 R8 5.24792 -0.00001 0.00000 -0.00039 -0.00039 5.24753 R9 4.52069 0.00002 0.00000 0.00001 0.00001 4.52070 R10 4.64389 0.00000 0.00000 -0.00059 -0.00059 4.64331 R11 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R12 2.62533 -0.00001 0.00000 0.00001 0.00001 2.62534 R13 5.05887 -0.00002 0.00000 -0.00053 -0.00053 5.05834 R14 5.24757 -0.00001 0.00000 -0.00004 -0.00004 5.24753 R15 5.05902 -0.00004 0.00000 -0.00068 -0.00068 5.05834 R16 5.24799 -0.00002 0.00000 -0.00046 -0.00046 5.24753 R17 2.03007 -0.00004 0.00000 -0.00005 -0.00005 2.03002 R18 2.03326 0.00003 0.00000 0.00007 0.00007 2.03333 R19 4.64391 -0.00001 0.00000 -0.00060 -0.00060 4.64331 R20 3.81845 0.00000 0.00000 -0.00039 -0.00039 3.81806 R21 4.52044 0.00003 0.00000 0.00026 0.00026 4.52070 R22 4.52031 0.00005 0.00000 0.00039 0.00039 4.52070 R23 5.24752 -0.00002 0.00000 0.00001 0.00001 5.24753 R24 4.64399 -0.00001 0.00000 -0.00068 -0.00068 4.64331 R25 2.03329 0.00002 0.00000 0.00004 0.00004 2.03333 R26 2.03011 -0.00005 0.00000 -0.00009 -0.00009 2.03002 R27 2.62540 -0.00005 0.00000 -0.00007 -0.00007 2.62534 R28 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R29 2.62550 -0.00006 0.00000 -0.00016 -0.00016 2.62534 R30 2.03011 -0.00004 0.00000 -0.00009 -0.00009 2.03002 R31 2.03323 0.00004 0.00000 0.00010 0.00010 2.03333 A1 1.98625 0.00003 0.00000 0.00027 0.00027 1.98651 A2 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A3 2.07723 -0.00002 0.00000 -0.00016 -0.00016 2.07707 A4 2.06274 0.00001 0.00000 0.00009 0.00009 2.06283 A5 2.10327 -0.00003 0.00000 -0.00013 -0.00013 2.10314 A6 2.06273 0.00002 0.00000 0.00010 0.00010 2.06283 A7 2.07486 0.00000 0.00000 -0.00012 -0.00012 2.07474 A8 2.07720 -0.00002 0.00000 -0.00013 -0.00013 2.07707 A9 1.98632 0.00002 0.00000 0.00019 0.00019 1.98651 A10 1.98634 0.00002 0.00000 0.00017 0.00017 1.98651 A11 2.07725 -0.00003 0.00000 -0.00017 -0.00017 2.07707 A12 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A13 2.06271 0.00001 0.00000 0.00012 0.00012 2.06283 A14 2.10325 -0.00002 0.00000 -0.00011 -0.00011 2.10314 A15 2.06273 0.00001 0.00000 0.00010 0.00010 2.06283 A16 2.07478 -0.00001 0.00000 -0.00003 -0.00003 2.07474 A17 2.07718 -0.00002 0.00000 -0.00011 -0.00011 2.07707 A18 1.98637 0.00002 0.00000 0.00014 0.00014 1.98651 D1 2.87121 0.00000 0.00000 -0.00017 -0.00017 2.87103 D2 -0.62506 -0.00001 0.00000 0.00003 0.00003 -0.62503 D3 0.31584 -0.00001 0.00000 -0.00028 -0.00028 0.31556 D4 3.10276 -0.00002 0.00000 -0.00007 -0.00007 3.10268 D5 0.62485 0.00001 0.00000 0.00018 0.00018 0.62503 D6 -3.10283 0.00001 0.00000 0.00014 0.00014 -3.10268 D7 -2.87142 0.00001 0.00000 0.00039 0.00039 -2.87103 D8 -0.31591 0.00001 0.00000 0.00035 0.00035 -0.31556 D9 -0.31606 0.00001 0.00000 0.00050 0.00050 -0.31556 D10 -3.10281 0.00001 0.00000 0.00013 0.00013 -3.10268 D11 -2.87158 0.00001 0.00000 0.00054 0.00054 -2.87103 D12 0.62486 0.00001 0.00000 0.00017 0.00017 0.62503 D13 -0.62502 -0.00001 0.00000 -0.00001 -0.00001 -0.62503 D14 3.10275 -0.00001 0.00000 -0.00007 -0.00007 3.10268 D15 2.87142 -0.00001 0.00000 -0.00039 -0.00039 2.87103 D16 0.31601 -0.00001 0.00000 -0.00044 -0.00044 0.31556 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000487 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-1.186809D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.6771 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3923 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4575 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7771 -DE/DX = 0.0 ! ! R9 R(2,14) 2.3922 -DE/DX = 0.0 ! ! R10 R(3,14) 2.4574 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,10) 2.677 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7769 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6771 -DE/DX = 0.0 ! ! R16 R(4,15) 2.7771 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.4575 -DE/DX = 0.0 ! ! R20 R(6,10) 2.0206 -DE/DX = 0.0 ! ! R21 R(6,11) 2.3921 -DE/DX = 0.0 ! ! R22 R(7,10) 2.392 -DE/DX = 0.0 ! ! R23 R(7,12) 2.7769 -DE/DX = 0.0 ! ! R24 R(8,10) 2.4575 -DE/DX = 0.0 ! ! R25 R(9,10) 1.076 -DE/DX = 0.0 ! ! R26 R(10,11) 1.0743 -DE/DX = -0.0001 ! ! R27 R(10,12) 1.3893 -DE/DX = -0.0001 ! ! R28 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R29 R(12,14) 1.3894 -DE/DX = -0.0001 ! ! R30 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R31 R(14,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8035 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8798 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0167 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1862 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5085 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1858 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8808 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.015 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8079 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.809 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0174 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8772 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1844 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5076 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1855 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8759 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0138 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8105 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5081 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8136 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0965 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7748 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.8012 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.7788 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.5205 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.1004 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.1091 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) -177.778 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -164.5294 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.8017 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -35.8109 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 177.7746 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 164.5205 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 17:24:44 2009.