Entering Link 1 = C:\G03W\l1.exe PID= 2620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.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, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevC.01 3-Apr-2004 25-Oct-2012 ****************************************** %chk=C:\Users\user\Desktop\DA 2 once.chk Default route: MaxDisk=2000MB --------------------------------------------------------- # 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=11,27=262144000/1; 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(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 -1.45647 -0.84682 -0.23297 C -1.57976 0.52868 -0.22726 H -1.90394 -1.42705 0.55154 H -1.29609 -1.36821 -1.15414 H -1.54585 1.0637 -1.15492 H -2.16484 0.99832 0.54178 C 0.62389 -1.37107 0.48549 H 0.69213 -2.4352 0.35696 H 0.27111 -1.05627 1.44621 C 1.37922 -0.5344 -0.29697 H 1.98184 -0.95979 -1.07842 C 1.19228 0.84313 -0.28419 C 0.22295 1.424 0.50166 H 1.65634 1.42967 -1.05542 H 0.02292 2.47551 0.40528 H -0.00628 1.01824 1.46654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.381 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0735 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0706 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2625 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.7363 calculate D2E/DX2 analytically ! ! R6 R(1,9) 2.4183 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0714 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0744 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.1407 calculate D2E/DX2 analytically ! ! R10 R(2,15) 2.5998 calculate D2E/DX2 analytically ! ! R11 R(2,16) 2.3632 calculate D2E/DX2 analytically ! ! R12 R(3,7) 2.5293 calculate D2E/DX2 analytically ! ! R13 R(4,7) 2.5248 calculate D2E/DX2 analytically ! ! R14 R(5,13) 2.4501 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.4258 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.074 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.0708 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.3721 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0746 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.3902 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3764 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0743 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0747 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0715 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8757 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.1325 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.3424 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.4033 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.1405 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.7529 calculate D2E/DX2 analytically ! ! A7 A(8,7,9) 114.8089 calculate D2E/DX2 analytically ! ! A8 A(8,7,10) 120.0599 calculate D2E/DX2 analytically ! ! A9 A(9,7,10) 120.9135 calculate D2E/DX2 analytically ! ! A10 A(7,10,11) 118.8165 calculate D2E/DX2 analytically ! ! A11 A(7,10,12) 121.6631 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.3164 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 121.2056 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 118.4439 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.9236 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 119.5238 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 120.328 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 114.2954 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -152.7046 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -2.8846 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 2.0102 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 151.8302 calculate D2E/DX2 analytically ! ! D5 D(8,7,10,11) 4.1813 calculate D2E/DX2 analytically ! ! D6 D(8,7,10,12) 171.4292 calculate D2E/DX2 analytically ! ! D7 D(9,7,10,11) 159.9123 calculate D2E/DX2 analytically ! ! D8 D(9,7,10,12) -32.8398 calculate D2E/DX2 analytically ! ! D9 D(7,10,12,13) -1.0566 calculate D2E/DX2 analytically ! ! D10 D(7,10,12,14) -167.277 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 166.2528 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 0.0324 calculate D2E/DX2 analytically ! ! D13 D(10,12,13,15) -172.7997 calculate D2E/DX2 analytically ! ! D14 D(10,12,13,16) 35.6654 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) -6.6439 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) -158.1788 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456471 -0.846823 -0.232969 2 6 0 -1.579764 0.528678 -0.227262 3 1 0 -1.903936 -1.427053 0.551537 4 1 0 -1.296094 -1.368213 -1.154138 5 1 0 -1.545854 1.063700 -1.154923 6 1 0 -2.164842 0.998323 0.541785 7 6 0 0.623889 -1.371068 0.485493 8 1 0 0.692133 -2.435203 0.356956 9 1 0 0.271106 -1.056272 1.446213 10 6 0 1.379220 -0.534400 -0.296971 11 1 0 1.981845 -0.959792 -1.078424 12 6 0 1.192283 0.843126 -0.284186 13 6 0 0.222952 1.424001 0.501659 14 1 0 1.656344 1.429673 -1.055417 15 1 0 0.022924 2.475511 0.405282 16 1 0 -0.006276 1.018238 1.466542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381028 0.000000 3 H 1.073472 2.129907 0.000000 4 H 1.070570 2.130203 1.811702 0.000000 5 H 2.123225 1.071425 3.040408 2.444704 0.000000 6 H 2.122875 1.074391 2.439389 3.038317 1.807273 7 C 2.262503 2.995521 2.529307 2.524824 3.650595 8 H 2.736323 3.779871 2.791739 2.715681 4.420032 9 H 2.418273 2.956063 2.380910 3.052090 3.815957 10 C 2.853568 3.144930 3.506553 2.930407 3.441811 11 H 3.542538 3.952857 4.239623 3.304153 4.067558 12 C 3.142364 2.790406 3.929214 3.440764 2.881706 13 C 2.918353 2.140728 3.557338 3.584080 2.450053 14 H 3.943156 3.459773 4.839296 4.068759 3.224580 15 H 3.692409 2.599785 4.354790 4.352679 2.624598 16 H 2.910302 2.363156 3.227662 3.771836 3.040468 6 7 8 9 10 6 H 0.000000 7 C 3.659810 0.000000 8 H 4.470523 1.074040 0.000000 9 H 3.312582 1.070764 1.806985 0.000000 10 C 3.951345 1.372148 2.124326 2.130483 0.000000 11 H 4.863569 2.111641 2.429096 3.051185 1.074609 12 C 3.460723 2.412081 3.377670 2.729571 1.390210 13 C 2.425773 2.823726 3.890312 2.654478 2.410415 14 H 4.163963 3.359244 4.226318 3.789057 2.123586 15 H 2.643301 3.894068 4.956338 3.690342 3.375242 16 H 2.348400 2.658637 3.693942 2.093071 2.727684 11 12 13 14 15 11 H 0.000000 12 C 2.122436 0.000000 13 C 3.357505 1.376434 0.000000 14 H 2.411643 1.074331 2.116396 0.000000 15 H 4.223750 2.123075 1.074696 2.428061 0.000000 16 H 3.787093 2.128909 1.071535 3.048583 1.802989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456471 -0.846823 -0.232969 2 6 0 -1.579764 0.528678 -0.227262 3 1 0 -1.903936 -1.427053 0.551537 4 1 0 -1.296094 -1.368213 -1.154138 5 1 0 -1.545854 1.063700 -1.154923 6 1 0 -2.164842 0.998323 0.541785 7 6 0 0.623889 -1.371068 0.485493 8 1 0 0.692133 -2.435203 0.356956 9 1 0 0.271106 -1.056272 1.446213 10 6 0 1.379220 -0.534400 -0.296971 11 1 0 1.981845 -0.959792 -1.078424 12 6 0 1.192283 0.843126 -0.284186 13 6 0 0.222952 1.424001 0.501659 14 1 0 1.656344 1.429673 -1.055417 15 1 0 0.022925 2.475511 0.405282 16 1 0 -0.006276 1.018238 1.466542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4553872 3.6209084 2.3560641 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5242721132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.602896840 A.U. after 13 cycles Convg = 0.5269D-08 -V/T = 2.0019 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= 4252374. 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. 46 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= 3.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 244 with in-core refinement. Isotropic polarizability for W= 0.000000 62.20 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 -- -11.17305 -11.17131 -11.16402 -11.16307 -11.15629 Alpha occ. eigenvalues -- -11.15474 -1.09723 -1.01452 -0.97746 -0.84948 Alpha occ. eigenvalues -- -0.79347 -0.71196 -0.67534 -0.63925 -0.59403 Alpha occ. eigenvalues -- -0.56796 -0.56226 -0.51420 -0.50114 -0.48096 Alpha occ. eigenvalues -- -0.47779 -0.30984 -0.29321 Alpha virt. eigenvalues -- 0.14048 0.17419 0.26667 0.28130 0.31617 Alpha virt. eigenvalues -- 0.32953 0.33288 0.33694 0.35694 0.39584 Alpha virt. eigenvalues -- 0.39633 0.43788 0.44675 0.49359 0.53152 Alpha virt. eigenvalues -- 0.60290 0.66134 0.84117 0.88089 0.92897 Alpha virt. eigenvalues -- 0.97460 1.00350 1.00813 1.02717 1.06466 Alpha virt. eigenvalues -- 1.08450 1.08784 1.10656 1.12797 1.18437 Alpha virt. eigenvalues -- 1.21268 1.30092 1.31649 1.32299 1.33299 Alpha virt. eigenvalues -- 1.37216 1.38025 1.39884 1.42590 1.43920 Alpha virt. eigenvalues -- 1.47101 1.52431 1.57026 1.62878 1.67604 Alpha virt. eigenvalues -- 1.78800 1.87955 1.93446 2.21282 2.30103 Alpha virt. eigenvalues -- 2.77149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.327756 0.429934 0.392171 0.396055 -0.045775 -0.048853 2 C 0.429934 5.362724 -0.049746 -0.046284 0.396142 0.391268 3 H 0.392171 -0.049746 0.478880 -0.024488 0.002175 -0.002438 4 H 0.396055 -0.046284 -0.024488 0.461304 -0.002557 0.002153 5 H -0.045775 0.396142 0.002175 -0.002557 0.464052 -0.024782 6 H -0.048853 0.391268 -0.002438 0.002153 -0.024782 0.479200 7 C 0.071158 -0.013436 -0.009047 -0.008457 0.000839 0.001047 8 H -0.004286 0.000313 0.000008 -0.000142 -0.000009 -0.000007 9 H -0.015436 -0.004091 -0.001218 0.000464 0.000015 0.000132 10 C -0.023918 -0.021952 0.000402 -0.002886 0.000772 0.000128 11 H 0.000701 -0.000022 -0.000005 0.000046 0.000007 0.000001 12 C -0.025648 -0.034885 0.000114 0.000708 -0.003920 0.000625 13 C -0.019691 0.064084 0.001180 0.000922 -0.012739 -0.013328 14 H -0.000039 0.000734 0.000000 0.000005 0.000079 -0.000009 15 H 0.000544 -0.006951 -0.000011 -0.000013 -0.000277 -0.000083 16 H -0.005203 -0.021657 0.000192 0.000009 0.000731 -0.001827 7 8 9 10 11 12 1 C 0.071158 -0.004286 -0.015436 -0.023918 0.000701 -0.025648 2 C -0.013436 0.000313 -0.004091 -0.021952 -0.000022 -0.034885 3 H -0.009047 0.000008 -0.001218 0.000402 -0.000005 0.000114 4 H -0.008457 -0.000142 0.000464 -0.002886 0.000046 0.000708 5 H 0.000839 -0.000009 0.000015 0.000772 0.000007 -0.003920 6 H 0.001047 -0.000007 0.000132 0.000128 0.000001 0.000625 7 C 5.290970 0.391496 0.399429 0.459837 -0.038678 -0.101592 8 H 0.391496 0.470391 -0.024012 -0.046235 -0.002489 0.003279 9 H 0.399429 -0.024012 0.464570 -0.053851 0.001880 0.000480 10 C 0.459837 -0.046235 -0.053851 5.234097 0.405709 0.432956 11 H -0.038678 -0.002489 0.001880 0.405709 0.450882 -0.039107 12 C -0.101592 0.003279 0.000480 0.432956 -0.039107 5.244354 13 C -0.030024 0.000184 -0.000189 -0.102846 0.002430 0.455914 14 H 0.002414 -0.000044 0.000041 -0.039068 -0.001677 0.406493 15 H 0.000219 -0.000001 -0.000029 0.003461 -0.000043 -0.045714 16 H 0.000041 -0.000039 0.004267 0.000328 0.000038 -0.053186 13 14 15 16 1 C -0.019691 -0.000039 0.000544 -0.005203 2 C 0.064084 0.000734 -0.006951 -0.021657 3 H 0.001180 0.000000 -0.000011 0.000192 4 H 0.000922 0.000005 -0.000013 0.000009 5 H -0.012739 0.000079 -0.000277 0.000731 6 H -0.013328 -0.000009 -0.000083 -0.001827 7 C -0.030024 0.002414 0.000219 0.000041 8 H 0.000184 -0.000044 -0.000001 -0.000039 9 H -0.000189 0.000041 -0.000029 0.004267 10 C -0.102846 -0.039068 0.003461 0.000328 11 H 0.002430 -0.001677 -0.000043 0.000038 12 C 0.455914 0.406493 -0.045714 -0.053186 13 C 5.324781 -0.038895 0.389907 0.399913 14 H -0.038895 0.451472 -0.002605 0.001902 15 H 0.389907 -0.002605 0.472032 -0.024441 16 H 0.399913 0.001902 -0.024441 0.467340 Mulliken atomic charges: 1 1 C -0.429468 2 C -0.446175 3 H 0.211830 4 H 0.223159 5 H 0.225248 6 H 0.216772 7 C -0.416216 8 H 0.211593 9 H 0.227548 10 C -0.246934 11 H 0.220326 12 C -0.240873 13 C -0.421603 14 H 0.219196 15 H 0.214006 16 H 0.231591 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005520 2 C -0.004155 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.022925 8 H 0.000000 9 H 0.000000 10 C -0.026608 11 H 0.000000 12 C -0.021677 13 C 0.023994 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.043332 2 C -0.044812 3 H 0.018429 4 H 0.008282 5 H 0.004982 6 H 0.024148 7 C 0.055450 8 H 0.011863 9 H 0.013903 10 C -0.084879 11 H 0.027932 12 C -0.132746 13 C 0.086744 14 H 0.030250 15 H 0.016332 16 H 0.007457 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016621 2 C -0.015682 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.081215 8 H 0.000000 9 H 0.000000 10 C -0.056948 11 H 0.000000 12 C -0.102497 13 C 0.110532 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.1994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5937 Y= -0.0208 Z= 0.0607 Tot= 0.5971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1679 YY= -36.0426 ZZ= -37.4738 XY= -0.8318 XZ= -3.0356 YZ= -0.3591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6064 YY= 2.5188 ZZ= 1.0876 XY= -0.8318 XZ= -3.0356 YZ= -0.3591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9583 YYY= -0.5276 ZZZ= 0.4493 XYY= -1.4061 XXY= 0.1314 XXZ= -2.5182 XZZ= -1.1358 YZZ= -0.1454 YYZ= -1.1787 XYZ= -0.1853 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -421.8147 YYYY= -302.3562 ZZZZ= -99.5998 XXXY= -4.1458 XXXZ= -20.3484 YYYX= -3.7377 YYYZ= -1.7745 ZZZX= -4.1219 ZZZY= -0.5757 XXYY= -118.9254 XXZZ= -80.2676 YYZZ= -69.5624 XXYZ= -0.8552 YYXZ= -5.3733 ZZXY= -0.0626 N-N= 2.275242721132D+02 E-N=-9.933260860117D+02 KE= 2.311568722532D+02 Exact polarizability: 67.515 -0.975 73.685 -7.168 -1.101 45.413 Approx polarizability: 64.906 -0.669 72.918 -8.427 -1.305 42.226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005999077 -0.001526703 0.002052570 2 6 0.000325287 0.000157436 0.000142477 3 1 -0.000012081 0.000001212 0.000007813 4 1 0.000000844 -0.000007299 -0.000002586 5 1 0.000003160 0.000009649 -0.000008142 6 1 -0.000013864 0.000003362 -0.000002888 7 6 -0.006024514 0.001500322 -0.002083039 8 1 0.000009577 0.000001532 0.000006094 9 1 0.000010758 -0.000011916 0.000015679 10 6 0.000011114 0.000032453 -0.000020188 11 1 0.000003313 -0.000006655 0.000009734 12 6 0.000005826 -0.000036465 -0.000026871 13 6 -0.000300000 -0.000135229 -0.000102001 14 1 -0.000005067 0.000003974 0.000000694 15 1 -0.000008387 0.000002179 -0.000001394 16 1 -0.000005042 0.000012147 0.000012047 ------------------------------------------------------------------- Cartesian Forces: Max 0.006024514 RMS 0.001336138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002958298 RMS 0.000581337 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06114 0.00639 0.01849 0.02100 0.02257 Eigenvalues --- 0.02347 0.02557 0.02663 0.02807 0.03043 Eigenvalues --- 0.03200 0.03340 0.03432 0.04237 0.10508 Eigenvalues --- 0.11062 0.12188 0.12653 0.12906 0.13016 Eigenvalues --- 0.13673 0.14480 0.16069 0.17595 0.18703 Eigenvalues --- 0.21358 0.24231 0.26813 0.37878 0.38469 Eigenvalues --- 0.38618 0.39238 0.39526 0.39688 0.40397 Eigenvalues --- 0.40643 0.40936 0.45353 0.46799 0.53298 Eigenvalues --- 0.58336 0.594041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16099 -0.00874 -0.00921 0.41644 0.22010 R6 R7 R8 R9 R10 1 0.04240 -0.01230 -0.01169 0.44460 0.22056 R11 R12 R13 R14 R15 1 0.05442 0.10500 0.10764 0.11773 0.11096 R16 R17 R18 R19 R20 1 -0.01864 -0.00835 -0.12415 0.00037 0.13594 R21 R22 R23 R24 A1 1 -0.13159 0.00066 -0.01965 -0.01127 0.06022 A2 A3 A4 A5 A6 1 0.05522 0.00543 0.06758 0.07561 0.01218 A7 A8 A9 A10 A11 1 0.00659 0.04890 0.04239 0.00383 0.02237 A12 A13 A14 A15 A16 1 -0.02865 0.02335 -0.02962 0.00379 0.05956 A17 A18 D1 D2 D3 1 0.05182 0.01325 -0.31531 0.01128 -0.00279 D4 D5 D6 D7 D8 1 0.32380 -0.09020 -0.10675 0.17939 0.16284 D9 D10 D11 D12 D13 1 0.00376 0.01519 -0.00876 0.00267 0.12007 D14 D15 D16 1 -0.16648 0.10411 -0.18244 RFO step: Lambda0=1.371367839D-04 Lambda=-7.30207276D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.02904795 RMS(Int)= 0.00041489 Iteration 2 RMS(Cart)= 0.00035824 RMS(Int)= 0.00019089 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60976 0.00013 0.00000 -0.01008 -0.01013 2.59963 R2 2.02857 0.00044 0.00000 0.00059 0.00054 2.02911 R3 2.02308 0.00040 0.00000 0.00047 0.00043 2.02352 R4 4.27551 -0.00296 0.00000 -0.09519 -0.09534 4.18017 R5 5.17090 -0.00128 0.00000 -0.11446 -0.11450 5.05640 R6 4.56987 -0.00029 0.00000 -0.06049 -0.06047 4.50941 R7 2.02470 0.00023 0.00000 -0.00130 -0.00136 2.02334 R8 2.03030 0.00016 0.00000 -0.00133 -0.00139 2.02892 R9 4.04539 -0.00051 0.00000 0.11868 0.11841 4.16380 R10 4.91288 0.00028 0.00000 0.11915 0.11918 5.03206 R11 4.46572 0.00025 0.00000 0.03785 0.03783 4.50354 R12 4.77970 -0.00096 0.00000 -0.10089 -0.10079 4.67891 R13 4.77123 -0.00089 0.00000 -0.07252 -0.07244 4.69879 R14 4.62993 -0.00044 0.00000 0.05796 0.05810 4.68803 R15 4.58405 -0.00032 0.00000 0.07881 0.07893 4.66297 R16 2.02964 0.00077 0.00000 0.00059 0.00061 2.03025 R17 2.02345 0.00011 0.00000 0.00007 0.00006 2.02351 R18 2.59298 0.00015 0.00000 -0.00429 -0.00425 2.58873 R19 2.03072 0.00000 0.00000 -0.00026 -0.00026 2.03045 R20 2.62712 -0.00013 0.00000 0.00779 0.00785 2.63496 R21 2.60108 -0.00024 0.00000 -0.01227 -0.01225 2.58883 R22 2.03019 0.00000 0.00000 0.00024 0.00024 2.03043 R23 2.03088 -0.00016 0.00000 -0.00093 -0.00095 2.02993 R24 2.02491 -0.00010 0.00000 -0.00144 -0.00143 2.02348 A1 2.09223 -0.00045 0.00000 -0.00185 -0.00185 2.09037 A2 2.09671 -0.00037 0.00000 -0.00254 -0.00255 2.09416 A3 2.01310 0.00024 0.00000 -0.00268 -0.00276 2.01034 A4 2.08398 -0.00024 0.00000 0.01016 0.00964 2.09362 A5 2.07939 -0.00015 0.00000 0.01116 0.01062 2.09002 A6 2.00282 0.00010 0.00000 0.00722 0.00654 2.00936 A7 2.00379 0.00015 0.00000 -0.00253 -0.00256 2.00123 A8 2.09544 -0.00064 0.00000 -0.00170 -0.00175 2.09369 A9 2.11034 0.00006 0.00000 -0.00119 -0.00120 2.10913 A10 2.07374 -0.00019 0.00000 0.00170 0.00163 2.07537 A11 2.12342 0.00030 0.00000 -0.00322 -0.00315 2.12027 A12 2.06501 -0.00007 0.00000 -0.00069 -0.00075 2.06426 A13 2.11544 -0.00010 0.00000 0.00378 0.00385 2.11929 A14 2.06724 0.00005 0.00000 -0.00276 -0.00281 2.06442 A15 2.07561 0.00007 0.00000 0.00015 0.00011 2.07572 A16 2.08608 0.00014 0.00000 0.00832 0.00788 2.09397 A17 2.10012 0.00009 0.00000 0.00861 0.00814 2.10826 A18 1.99483 -0.00005 0.00000 0.00651 0.00602 2.00085 D1 -2.66520 0.00104 0.00000 -0.01333 -0.01364 -2.67883 D2 -0.05035 0.00046 0.00000 0.04813 0.04826 -0.00209 D3 0.03509 -0.00040 0.00000 -0.03219 -0.03234 0.00275 D4 2.64994 -0.00098 0.00000 0.02926 0.02956 2.67949 D5 0.07298 0.00076 0.00000 0.01902 0.01904 0.09202 D6 2.99200 0.00098 0.00000 0.00743 0.00745 2.99945 D7 2.79100 -0.00039 0.00000 0.00358 0.00361 2.79460 D8 -0.57316 -0.00017 0.00000 -0.00801 -0.00799 -0.58115 D9 -0.01844 0.00006 0.00000 0.01730 0.01732 -0.00112 D10 -2.91953 -0.00004 0.00000 0.01179 0.01180 -2.90773 D11 2.90166 0.00026 0.00000 0.00606 0.00609 2.90775 D12 0.00057 0.00016 0.00000 0.00055 0.00058 0.00114 D13 -3.01592 0.00015 0.00000 0.01824 0.01833 -2.99759 D14 0.62248 -0.00025 0.00000 -0.03677 -0.03684 0.58564 D15 -0.11596 0.00025 0.00000 0.02338 0.02349 -0.09246 D16 -2.76074 -0.00015 0.00000 -0.03162 -0.03168 -2.79242 Item Value Threshold Converged? Maximum Force 0.002958 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.074269 0.001800 NO RMS Displacement 0.029083 0.001200 NO Predicted change in Energy=-3.282299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437372 -0.860971 -0.238144 2 6 0 -1.598763 0.505130 -0.224934 3 1 0 -1.878271 -1.457434 0.538259 4 1 0 -1.268834 -1.371028 -1.164454 5 1 0 -1.558227 1.057161 -1.141464 6 1 0 -2.166386 0.966956 0.560726 7 6 0 0.594970 -1.356045 0.481343 8 1 0 0.652832 -2.421677 0.357506 9 1 0 0.247677 -1.036122 1.442405 10 6 0 1.367956 -0.534081 -0.295502 11 1 0 1.960892 -0.967301 -1.079870 12 6 0 1.200009 0.850066 -0.282177 13 6 0 0.253397 1.447170 0.507859 14 1 0 1.669387 1.427340 -1.057357 15 1 0 0.052439 2.497282 0.404064 16 1 0 -0.002246 1.035982 1.462917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375665 0.000000 3 H 1.073760 2.124204 0.000000 4 H 1.070801 2.124034 1.810555 0.000000 5 H 2.123635 1.070705 3.040902 2.445481 0.000000 6 H 2.123905 1.073657 2.441553 3.041055 1.809819 7 C 2.212052 2.962307 2.475972 2.486491 3.618470 8 H 2.675734 3.738330 2.714575 2.667025 4.386115 9 H 2.386275 2.926571 2.348326 3.034416 3.784112 10 C 2.824892 3.144259 3.476453 2.899693 3.436605 11 H 3.502571 3.945898 4.194966 3.255960 4.060349 12 C 3.144100 2.820529 3.933634 3.436111 2.896400 13 C 2.956812 2.203389 3.603006 3.613317 2.480797 14 H 3.944544 3.496313 4.842910 4.058999 3.249861 15 H 3.729588 2.662851 4.402888 4.378337 2.656473 16 H 2.924316 2.383173 3.254471 3.781669 3.033864 6 7 8 9 10 6 H 0.000000 7 C 3.609394 0.000000 8 H 4.412722 1.074362 0.000000 9 H 3.258432 1.070795 1.805801 0.000000 10 C 3.934185 1.369898 2.121517 2.127766 0.000000 11 H 4.844309 2.110510 2.427401 3.049870 1.074470 12 C 3.472286 2.411630 3.378298 2.727420 1.394363 13 C 2.467539 2.824073 3.892317 2.653327 2.411014 14 H 4.188472 3.356963 4.224943 3.786648 2.125666 15 H 2.699931 3.892100 4.955683 3.687982 3.377742 16 H 2.345680 2.653667 3.688694 2.087222 2.726645 11 12 13 14 15 11 H 0.000000 12 C 2.125577 0.000000 13 C 3.356500 1.369952 0.000000 14 H 2.412424 1.074459 2.110763 0.000000 15 H 4.224641 2.121595 1.074194 2.427972 0.000000 16 H 3.785871 2.127284 1.070778 3.049475 1.805425 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523559 -0.700319 -0.230944 2 6 0 -1.533447 0.675310 -0.230016 3 1 0 -2.026855 -1.237613 0.550701 4 1 0 -1.412999 -1.234095 -1.152613 5 1 0 -1.433087 1.211304 -1.151453 6 1 0 -2.046092 1.203863 0.551372 7 6 0 0.442452 -1.409850 0.493305 8 1 0 0.382455 -2.476433 0.379040 9 1 0 0.133306 -1.045038 1.451398 10 6 0 1.300658 -0.685030 -0.290747 11 1 0 1.841613 -1.187930 -1.071096 12 6 0 1.286242 0.709258 -0.289867 13 6 0 0.411823 1.414057 0.494619 14 1 0 1.815730 1.224355 -1.070111 15 1 0 0.327700 2.478947 0.381375 16 1 0 0.113214 1.042086 1.453282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4473859 3.6277755 2.3565438 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6160468741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.603206192 A.U. after 14 cycles Convg = 0.4727D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394792 -0.000642130 0.000119657 2 6 0.000020119 0.000473863 0.000053265 3 1 -0.000019185 -0.000007837 -0.000035769 4 1 -0.000061280 -0.000011981 0.000010816 5 1 -0.000023502 0.000027759 -0.000109333 6 1 -0.000170012 -0.000024565 0.000039517 7 6 -0.000478090 -0.000100030 -0.000004471 8 1 -0.000032663 0.000057709 0.000012198 9 1 0.000067220 -0.000017204 0.000015291 10 6 0.000208473 0.000297671 -0.000104661 11 1 0.000018299 0.000001788 0.000005048 12 6 0.000274153 -0.000355066 -0.000303715 13 6 -0.000379903 0.000168466 0.000160556 14 1 0.000022808 -0.000000203 0.000009973 15 1 0.000143897 0.000118063 0.000069669 16 1 0.000014875 0.000013698 0.000061958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642130 RMS 0.000193017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000570150 RMS 0.000116545 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.06075 0.00654 0.01849 0.02107 0.02258 Eigenvalues --- 0.02352 0.02556 0.02663 0.02806 0.03043 Eigenvalues --- 0.03200 0.03338 0.03436 0.04241 0.10507 Eigenvalues --- 0.11059 0.12187 0.12651 0.12906 0.13016 Eigenvalues --- 0.13672 0.14479 0.16069 0.17590 0.18703 Eigenvalues --- 0.21354 0.24228 0.26806 0.37887 0.38468 Eigenvalues --- 0.38617 0.39237 0.39529 0.39688 0.40396 Eigenvalues --- 0.40643 0.40935 0.45351 0.46801 0.53299 Eigenvalues --- 0.58337 0.593941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16005 -0.00865 -0.00917 0.42376 0.22625 R6 R7 R8 R9 R10 1 0.04578 -0.01222 -0.01168 0.43797 0.21676 R11 R12 R13 R14 R15 1 0.05302 0.11078 0.11186 0.11546 0.10817 R16 R17 R18 R19 R20 1 -0.01828 -0.00829 -0.12363 0.00039 0.13551 R21 R22 R23 R24 A1 1 -0.13077 0.00066 -0.02000 -0.01128 0.06199 A2 A3 A4 A5 A6 1 0.05710 0.00763 0.06084 0.06884 0.00477 A7 A8 A9 A10 A11 1 0.00820 0.04989 0.04364 0.00359 0.02276 A12 A13 A14 A15 A16 1 -0.02876 0.02318 -0.02947 0.00385 0.05467 A17 A18 D1 D2 D3 1 0.04679 0.00760 -0.31632 0.01093 -0.00344 D4 D5 D6 D7 D8 1 0.32381 -0.09050 -0.10639 0.17907 0.16318 D9 D10 D11 D12 D13 1 0.00282 0.01442 -0.00884 0.00276 0.12035 D14 D15 D16 1 -0.16639 0.10434 -0.18240 RFO step: Lambda0=2.856150994D-06 Lambda=-7.39545189D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00262750 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59963 0.00057 0.00000 0.00037 0.00037 2.60000 R2 2.02911 -0.00001 0.00000 0.00000 0.00000 2.02911 R3 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02351 R4 4.18017 -0.00014 0.00000 -0.00484 -0.00484 4.17533 R5 5.05640 -0.00011 0.00000 -0.00755 -0.00755 5.04885 R6 4.50941 -0.00001 0.00000 -0.00151 -0.00151 4.50790 R7 2.02334 0.00010 0.00000 0.00017 0.00017 2.02350 R8 2.02892 0.00007 0.00000 0.00019 0.00019 2.02911 R9 4.16380 -0.00007 0.00000 0.01149 0.01149 4.17530 R10 5.03206 0.00014 0.00000 0.01623 0.01623 5.04829 R11 4.50354 0.00000 0.00000 0.00456 0.00456 4.50810 R12 4.67891 -0.00001 0.00000 -0.00449 -0.00449 4.67442 R13 4.69879 -0.00002 0.00000 -0.00337 -0.00337 4.69542 R14 4.68803 0.00001 0.00000 0.00744 0.00745 4.69547 R15 4.66297 0.00008 0.00000 0.01110 0.01110 4.67407 R16 2.03025 0.00000 0.00000 -0.00014 -0.00014 2.03011 R17 2.02351 -0.00001 0.00000 -0.00002 -0.00002 2.02349 R18 2.58873 0.00027 0.00000 0.00019 0.00020 2.58893 R19 2.03045 0.00001 0.00000 0.00000 0.00000 2.03045 R20 2.63496 -0.00014 0.00000 0.00020 0.00020 2.63516 R21 2.58883 0.00048 0.00000 0.00007 0.00007 2.58891 R22 2.03043 0.00000 0.00000 0.00002 0.00002 2.03045 R23 2.02993 0.00000 0.00000 0.00018 0.00018 2.03011 R24 2.02348 0.00005 0.00000 0.00001 0.00001 2.02349 A1 2.09037 0.00000 0.00000 -0.00024 -0.00024 2.09013 A2 2.09416 -0.00001 0.00000 -0.00019 -0.00019 2.09397 A3 2.01034 -0.00003 0.00000 -0.00030 -0.00030 2.01004 A4 2.09362 -0.00002 0.00000 0.00038 0.00038 2.09401 A5 2.09002 -0.00005 0.00000 0.00017 0.00016 2.09018 A6 2.00936 0.00003 0.00000 0.00069 0.00069 2.01004 A7 2.00123 0.00000 0.00000 -0.00016 -0.00016 2.00107 A8 2.09369 -0.00002 0.00000 0.00006 0.00006 2.09375 A9 2.10913 -0.00003 0.00000 -0.00035 -0.00035 2.10878 A10 2.07537 0.00000 0.00000 0.00011 0.00011 2.07548 A11 2.12027 0.00001 0.00000 -0.00022 -0.00022 2.12006 A12 2.06426 -0.00001 0.00000 -0.00001 -0.00001 2.06426 A13 2.11929 0.00006 0.00000 0.00077 0.00077 2.12006 A14 2.06442 -0.00003 0.00000 -0.00016 -0.00016 2.06426 A15 2.07572 -0.00002 0.00000 -0.00024 -0.00024 2.07548 A16 2.09397 -0.00004 0.00000 -0.00015 -0.00015 2.09381 A17 2.10826 0.00001 0.00000 0.00054 0.00054 2.10880 A18 2.00085 -0.00001 0.00000 0.00023 0.00023 2.00108 D1 -2.67883 0.00008 0.00000 -0.00095 -0.00095 -2.67978 D2 -0.00209 -0.00001 0.00000 0.00224 0.00224 0.00015 D3 0.00275 -0.00002 0.00000 -0.00283 -0.00283 -0.00008 D4 2.67949 -0.00011 0.00000 0.00035 0.00036 2.67985 D5 0.09202 0.00005 0.00000 0.00066 0.00066 0.09268 D6 2.99945 0.00006 0.00000 0.00012 0.00012 2.99957 D7 2.79460 -0.00007 0.00000 -0.00058 -0.00058 2.79403 D8 -0.58115 -0.00007 0.00000 -0.00112 -0.00112 -0.58226 D9 -0.00112 0.00002 0.00000 0.00124 0.00124 0.00012 D10 -2.90773 -0.00002 0.00000 -0.00052 -0.00052 -2.90825 D11 2.90775 0.00003 0.00000 0.00072 0.00072 2.90848 D12 0.00114 -0.00001 0.00000 -0.00104 -0.00104 0.00010 D13 -2.99759 -0.00008 0.00000 -0.00180 -0.00180 -2.99940 D14 0.58564 0.00002 0.00000 -0.00348 -0.00348 0.58216 D15 -0.09246 -0.00004 0.00000 -0.00001 -0.00002 -0.09248 D16 -2.79242 0.00005 0.00000 -0.00169 -0.00169 -2.79411 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.009743 0.001800 NO RMS Displacement 0.002628 0.001200 NO Predicted change in Energy=-2.269570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436806 -0.862572 -0.238358 2 6 0 -1.601212 0.503365 -0.225100 3 1 0 -1.877310 -1.459900 0.537601 4 1 0 -1.267924 -1.372137 -1.164869 5 1 0 -1.560117 1.056126 -1.141268 6 1 0 -2.168948 0.964227 0.561183 7 6 0 0.593415 -1.355076 0.481005 8 1 0 0.650196 -2.420706 0.357303 9 1 0 0.247243 -1.034847 1.442356 10 6 0 1.367545 -0.533874 -0.295689 11 1 0 1.959872 -0.967556 -1.080260 12 6 0 1.200849 0.850528 -0.282192 13 6 0 0.255830 1.449446 0.508446 14 1 0 1.671417 1.427395 -1.056966 15 1 0 0.057594 2.500240 0.405324 16 1 0 -0.002186 1.037769 1.462661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375859 0.000000 3 H 1.073759 2.124230 0.000000 4 H 1.070794 2.124089 1.810375 0.000000 5 H 2.124112 1.070792 3.041315 2.445894 0.000000 6 H 2.124263 1.073760 2.441721 3.041331 1.810375 7 C 2.209489 2.961212 2.473595 2.484709 3.617094 8 H 2.671736 3.736070 2.709971 2.663774 4.384012 9 H 2.385477 2.926310 2.347973 3.034324 3.783363 10 C 2.824130 3.145530 3.475770 2.898940 3.437195 11 H 3.501035 3.946673 4.193309 3.254154 4.060707 12 C 3.145450 2.824062 3.935124 3.437179 2.898830 13 C 2.961108 2.209471 3.607690 3.617062 2.484737 14 H 3.946532 3.500847 4.844851 4.060634 3.253884 15 H 3.735781 2.671438 4.409542 4.383812 2.663532 16 H 2.926243 2.385584 3.257326 3.783339 3.034457 6 7 8 9 10 6 H 0.000000 7 C 3.607803 0.000000 8 H 4.409865 1.074287 0.000000 9 H 3.257413 1.070784 1.805635 0.000000 10 C 3.935139 1.370001 2.121584 2.127640 0.000000 11 H 4.844923 2.110670 2.427650 3.049791 1.074469 12 C 3.475592 2.411666 3.378334 2.727282 1.394467 13 C 2.473412 2.824900 3.893128 2.654048 2.411660 14 H 4.193010 3.357021 4.225036 3.786492 2.125667 15 H 2.709450 3.893109 4.956732 3.688935 3.378349 16 H 2.347962 2.654072 3.688966 2.087669 2.727274 11 12 13 14 15 11 H 0.000000 12 C 2.125667 0.000000 13 C 3.357030 1.369990 0.000000 14 H 2.412372 1.074470 2.110661 0.000000 15 H 4.225072 2.121618 1.074290 2.427698 0.000000 16 H 3.786483 2.127644 1.070783 3.049800 1.805646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529533 -0.688212 -0.230327 2 6 0 -1.529814 0.687647 -0.230389 3 1 0 -2.037315 -1.221187 0.551371 4 1 0 -1.423631 -1.223230 -1.151816 5 1 0 -1.424055 1.222664 -1.151892 6 1 0 -2.037681 1.220534 0.551316 7 6 0 0.428211 -1.412399 0.493989 8 1 0 0.357340 -2.478340 0.380677 9 1 0 0.123736 -1.043870 1.452143 10 6 0 1.293940 -0.696965 -0.290593 11 1 0 1.829468 -1.205785 -1.070848 12 6 0 1.293589 0.697502 -0.290596 13 6 0 0.427605 1.412501 0.494084 14 1 0 1.828782 1.206588 -1.070907 15 1 0 0.356020 2.478392 0.380714 16 1 0 0.123344 1.043799 1.452239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455467 3.6242562 2.3546595 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5577880198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.603208551 A.U. after 11 cycles Convg = 0.4217D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006430 -0.000018864 -0.000004132 2 6 0.000012876 0.000017943 0.000015296 3 1 -0.000005490 -0.000000400 0.000000217 4 1 -0.000004134 -0.000001171 -0.000002666 5 1 -0.000003103 -0.000001366 -0.000004138 6 1 -0.000015316 -0.000008459 -0.000004733 7 6 -0.000002095 -0.000006446 0.000007369 8 1 0.000005137 -0.000002243 0.000002422 9 1 0.000002162 -0.000000751 0.000002711 10 6 -0.000000213 0.000020951 -0.000009822 11 1 0.000000878 -0.000000036 0.000000313 12 6 0.000017138 -0.000016787 -0.000007643 13 6 -0.000028593 0.000013866 -0.000009058 14 1 0.000003331 0.000000657 0.000002443 15 1 0.000021276 0.000002941 0.000008294 16 1 0.000002576 0.000000166 0.000003127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028593 RMS 0.000009710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019668 RMS 0.000006519 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.06048 0.00669 0.01849 0.02097 0.02258 Eigenvalues --- 0.02325 0.02547 0.02663 0.02806 0.03041 Eigenvalues --- 0.03200 0.03335 0.03430 0.04240 0.10506 Eigenvalues --- 0.11059 0.12186 0.12649 0.12906 0.13014 Eigenvalues --- 0.13671 0.14479 0.16069 0.17589 0.18703 Eigenvalues --- 0.21354 0.24227 0.26804 0.37880 0.38467 Eigenvalues --- 0.38617 0.39237 0.39527 0.39688 0.40396 Eigenvalues --- 0.40643 0.40935 0.45349 0.46794 0.53299 Eigenvalues --- 0.58337 0.593901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15982 -0.00864 -0.00916 0.42696 0.23012 R6 R7 R8 R9 R10 1 0.04693 -0.01219 -0.01176 0.43485 0.21362 R11 R12 R13 R14 R15 1 0.05146 0.11347 0.11391 0.11323 0.10589 R16 R17 R18 R19 R20 1 -0.01823 -0.00830 -0.12357 0.00041 0.13531 R21 R22 R23 R24 A1 1 -0.13048 0.00065 -0.02023 -0.01123 0.06231 A2 A3 A4 A5 A6 1 0.05746 0.00800 0.06031 0.06826 0.00440 A7 A8 A9 A10 A11 1 0.00843 0.04998 0.04390 0.00350 0.02302 A12 A13 A14 A15 A16 1 -0.02883 0.02307 -0.02945 0.00388 0.05436 A17 A18 D1 D2 D3 1 0.04644 0.00744 -0.31636 0.00974 -0.00227 D4 D5 D6 D7 D8 1 0.32383 -0.09084 -0.10619 0.17948 0.16413 D9 D10 D11 D12 D13 1 0.00212 0.01406 -0.00899 0.00296 0.12036 D14 D15 D16 1 -0.16545 0.10403 -0.18177 RFO step: Lambda0=4.252700202D-09 Lambda=-4.00130509D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015006 RMS(Int)= 0.00000002 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 2.60000 0.00002 0.00000 0.00004 0.00004 2.60004 R2 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R3 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R4 4.17533 0.00000 0.00000 0.00014 0.00014 4.17547 R5 5.04885 0.00000 0.00000 0.00022 0.00022 5.04907 R6 4.50790 0.00000 0.00000 0.00019 0.00019 4.50809 R7 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 R8 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R9 4.17530 0.00000 0.00000 0.00019 0.00019 4.17548 R10 5.04829 0.00002 0.00000 0.00077 0.00077 5.04906 R11 4.50810 -0.00001 0.00000 0.00002 0.00002 4.50812 R12 4.67442 0.00001 0.00000 0.00025 0.00025 4.67467 R13 4.69542 0.00001 0.00000 0.00017 0.00017 4.69559 R14 4.69547 0.00000 0.00000 0.00014 0.00014 4.69561 R15 4.67407 0.00001 0.00000 0.00058 0.00058 4.67465 R16 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R17 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R18 2.58893 0.00001 0.00000 0.00002 0.00002 2.58895 R19 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R20 2.63516 -0.00001 0.00000 -0.00003 -0.00003 2.63513 R21 2.58891 0.00002 0.00000 0.00004 0.00004 2.58895 R22 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R23 2.03011 -0.00001 0.00000 0.00000 0.00000 2.03012 R24 2.02349 0.00000 0.00000 0.00001 0.00001 2.02349 A1 2.09013 0.00000 0.00000 -0.00002 -0.00002 2.09010 A2 2.09397 0.00000 0.00000 0.00001 0.00001 2.09397 A3 2.01004 0.00000 0.00000 0.00000 0.00000 2.01004 A4 2.09401 0.00000 0.00000 -0.00003 -0.00003 2.09397 A5 2.09018 -0.00001 0.00000 -0.00007 -0.00007 2.09011 A6 2.01004 0.00000 0.00000 0.00000 0.00000 2.01004 A7 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A8 2.09375 0.00000 0.00000 -0.00002 -0.00002 2.09373 A9 2.10878 0.00000 0.00000 -0.00001 -0.00001 2.10877 A10 2.07548 0.00000 0.00000 -0.00001 -0.00001 2.07547 A11 2.12006 0.00001 0.00000 0.00003 0.00003 2.12008 A12 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A13 2.12006 0.00000 0.00000 0.00002 0.00002 2.12008 A14 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A15 2.07548 0.00000 0.00000 -0.00001 -0.00001 2.07547 A16 2.09381 -0.00001 0.00000 -0.00008 -0.00008 2.09374 A17 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A18 2.00108 0.00000 0.00000 -0.00002 -0.00002 2.00106 D1 -2.67978 0.00001 0.00000 0.00012 0.00012 -2.67967 D2 0.00015 -0.00001 0.00000 -0.00014 -0.00014 0.00001 D3 -0.00008 0.00001 0.00000 0.00008 0.00008 -0.00001 D4 2.67985 -0.00001 0.00000 -0.00018 -0.00018 2.67967 D5 0.09268 0.00000 0.00000 0.00002 0.00002 0.09269 D6 2.99957 0.00001 0.00000 0.00015 0.00015 2.99972 D7 2.79403 0.00000 0.00000 -0.00004 -0.00004 2.79398 D8 -0.58226 0.00000 0.00000 0.00009 0.00009 -0.58218 D9 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00001 D10 -2.90825 0.00000 0.00000 -0.00022 -0.00022 -2.90848 D11 2.90848 0.00000 0.00000 0.00002 0.00002 2.90849 D12 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D13 -2.99940 -0.00001 0.00000 -0.00032 -0.00032 -2.99971 D14 0.58216 0.00001 0.00000 0.00001 0.00001 0.58217 D15 -0.09248 -0.00001 0.00000 -0.00020 -0.00020 -0.09268 D16 -2.79411 0.00001 0.00000 0.00013 0.00013 -2.79399 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000666 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-1.788016D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0738 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0708 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2095 -DE/DX = 0.0 ! ! R5 R(1,8) 2.6717 -DE/DX = 0.0 ! ! R6 R(1,9) 2.3855 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0708 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0738 -DE/DX = 0.0 ! ! R9 R(2,13) 2.2095 -DE/DX = 0.0 ! ! R10 R(2,15) 2.6714 -DE/DX = 0.0 ! ! R11 R(2,16) 2.3856 -DE/DX = 0.0 ! ! R12 R(3,7) 2.4736 -DE/DX = 0.0 ! ! R13 R(4,7) 2.4847 -DE/DX = 0.0 ! ! R14 R(5,13) 2.4847 -DE/DX = 0.0 ! ! R15 R(6,13) 2.4734 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0743 -DE/DX = 0.0 ! ! R17 R(7,9) 1.0708 -DE/DX = 0.0 ! ! R18 R(7,10) 1.37 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0745 -DE/DX = 0.0 ! ! R20 R(10,12) 1.3945 -DE/DX = 0.0 ! ! R21 R(12,13) 1.37 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0745 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7555 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9754 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.1669 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9778 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7585 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.167 -DE/DX = 0.0 ! ! A7 A(8,7,9) 114.6528 -DE/DX = 0.0 ! ! A8 A(8,7,10) 119.9629 -DE/DX = 0.0 ! ! A9 A(9,7,10) 120.8241 -DE/DX = 0.0 ! ! A10 A(7,10,11) 118.9163 -DE/DX = 0.0 ! ! A11 A(7,10,12) 121.4703 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.2733 -DE/DX = 0.0 ! ! A13 A(10,12,13) 121.4705 -DE/DX = 0.0 ! ! A14 A(10,12,14) 118.2733 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.9164 -DE/DX = 0.0 ! ! A16 A(12,13,15) 119.9668 -DE/DX = 0.0 ! ! A17 A(12,13,16) 120.8255 -DE/DX = 0.0 ! ! A18 A(15,13,16) 114.6537 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -153.5402 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0086 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0048 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 153.544 -DE/DX = 0.0 ! ! D5 D(8,7,10,11) 5.3099 -DE/DX = 0.0 ! ! D6 D(8,7,10,12) 171.8627 -DE/DX = 0.0 ! ! D7 D(9,7,10,11) 160.0859 -DE/DX = 0.0 ! ! D8 D(9,7,10,12) -33.3613 -DE/DX = 0.0 ! ! D9 D(7,10,12,13) 0.0071 -DE/DX = 0.0 ! ! D10 D(7,10,12,14) -166.6305 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 166.6434 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 0.0058 -DE/DX = 0.0 ! ! D13 D(10,12,13,15) -171.8527 -DE/DX = 0.0 ! ! D14 D(10,12,13,16) 33.3551 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -5.2986 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) -160.0908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436806 -0.862572 -0.238358 2 6 0 -1.601212 0.503365 -0.225100 3 1 0 -1.877310 -1.459900 0.537601 4 1 0 -1.267924 -1.372137 -1.164869 5 1 0 -1.560117 1.056126 -1.141268 6 1 0 -2.168948 0.964227 0.561183 7 6 0 0.593415 -1.355076 0.481005 8 1 0 0.650196 -2.420706 0.357303 9 1 0 0.247243 -1.034847 1.442356 10 6 0 1.367545 -0.533874 -0.295689 11 1 0 1.959872 -0.967556 -1.080260 12 6 0 1.200849 0.850528 -0.282192 13 6 0 0.255830 1.449446 0.508446 14 1 0 1.671417 1.427395 -1.056966 15 1 0 0.057594 2.500240 0.405324 16 1 0 -0.002186 1.037769 1.462661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375859 0.000000 3 H 1.073759 2.124230 0.000000 4 H 1.070794 2.124089 1.810375 0.000000 5 H 2.124112 1.070792 3.041315 2.445894 0.000000 6 H 2.124263 1.073760 2.441721 3.041331 1.810375 7 C 2.209489 2.961212 2.473595 2.484709 3.617094 8 H 2.671736 3.736070 2.709971 2.663774 4.384012 9 H 2.385477 2.926310 2.347973 3.034324 3.783363 10 C 2.824130 3.145530 3.475770 2.898940 3.437195 11 H 3.501035 3.946673 4.193309 3.254154 4.060707 12 C 3.145450 2.824062 3.935124 3.437179 2.898830 13 C 2.961108 2.209471 3.607690 3.617062 2.484737 14 H 3.946532 3.500847 4.844851 4.060634 3.253884 15 H 3.735781 2.671438 4.409542 4.383812 2.663532 16 H 2.926243 2.385584 3.257326 3.783339 3.034457 6 7 8 9 10 6 H 0.000000 7 C 3.607803 0.000000 8 H 4.409865 1.074287 0.000000 9 H 3.257413 1.070784 1.805635 0.000000 10 C 3.935139 1.370001 2.121584 2.127640 0.000000 11 H 4.844923 2.110670 2.427650 3.049791 1.074469 12 C 3.475592 2.411666 3.378334 2.727282 1.394467 13 C 2.473412 2.824900 3.893128 2.654048 2.411660 14 H 4.193010 3.357021 4.225036 3.786492 2.125667 15 H 2.709450 3.893109 4.956732 3.688935 3.378349 16 H 2.347962 2.654072 3.688966 2.087669 2.727274 11 12 13 14 15 11 H 0.000000 12 C 2.125667 0.000000 13 C 3.357030 1.369990 0.000000 14 H 2.412372 1.074470 2.110661 0.000000 15 H 4.225072 2.121618 1.074290 2.427698 0.000000 16 H 3.786483 2.127644 1.070783 3.049800 1.805646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529533 -0.688212 -0.230327 2 6 0 -1.529814 0.687647 -0.230389 3 1 0 -2.037315 -1.221187 0.551371 4 1 0 -1.423631 -1.223230 -1.151816 5 1 0 -1.424055 1.222664 -1.151892 6 1 0 -2.037681 1.220534 0.551316 7 6 0 0.428211 -1.412399 0.493989 8 1 0 0.357340 -2.478340 0.380677 9 1 0 0.123736 -1.043870 1.452143 10 6 0 1.293940 -0.696965 -0.290593 11 1 0 1.829468 -1.205785 -1.070848 12 6 0 1.293589 0.697502 -0.290596 13 6 0 0.427605 1.412501 0.494084 14 1 0 1.828782 1.206588 -1.070907 15 1 0 0.356020 2.478392 0.380714 16 1 0 0.123344 1.043799 1.452239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455467 3.6242562 2.3546595 ********************************************************************** 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 -- -11.17187 -11.17140 -11.16235 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01490 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67580 -0.63968 -0.59519 Alpha occ. eigenvalues -- -0.56720 -0.56498 -0.51452 -0.50040 -0.48110 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14242 0.17296 0.26624 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32851 0.33399 0.33553 0.35653 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44671 0.49574 0.53396 Alpha virt. eigenvalues -- 0.60226 0.66367 0.83947 0.88186 0.92839 Alpha virt. eigenvalues -- 0.97468 1.00368 1.00716 1.02726 1.06613 Alpha virt. eigenvalues -- 1.08578 1.08638 1.10663 1.12709 1.18704 Alpha virt. eigenvalues -- 1.20797 1.30190 1.31992 1.32447 1.33317 Alpha virt. eigenvalues -- 1.37295 1.38084 1.39956 1.42613 1.44082 Alpha virt. eigenvalues -- 1.47237 1.52607 1.57273 1.63118 1.67554 Alpha virt. eigenvalues -- 1.78626 1.88043 1.92906 2.21319 2.29892 Alpha virt. eigenvalues -- 2.77303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343571 0.439469 0.392407 0.396627 -0.046145 -0.049496 2 C 0.439469 5.343596 -0.049502 -0.046148 0.396627 0.392406 3 H 0.392407 -0.049502 0.478591 -0.024573 0.002164 -0.002414 4 H 0.396627 -0.046148 -0.024573 0.461726 -0.002517 0.002163 5 H -0.046145 0.396627 0.002164 -0.002517 0.461724 -0.024574 6 H -0.049496 0.392406 -0.002414 0.002163 -0.024574 0.478585 7 C 0.057155 -0.016159 -0.010778 -0.010064 0.000841 0.001090 8 H -0.005137 0.000408 -0.000034 -0.000223 -0.000011 -0.000009 9 H -0.018160 -0.004677 -0.001612 0.000591 0.000012 0.000160 10 C -0.028690 -0.023496 0.000491 -0.003435 0.000717 0.000116 11 H 0.000679 -0.000030 -0.000007 0.000067 0.000006 0.000001 12 C -0.023503 -0.028697 0.000116 0.000717 -0.003435 0.000491 13 C -0.016163 0.057141 0.001090 0.000841 -0.010062 -0.010781 14 H -0.000030 0.000679 0.000001 0.000006 0.000067 -0.000007 15 H 0.000408 -0.005141 -0.000009 -0.000011 -0.000223 -0.000035 16 H -0.004678 -0.018153 0.000160 0.000012 0.000591 -0.001612 7 8 9 10 11 12 1 C 0.057155 -0.005137 -0.018160 -0.028690 0.000679 -0.023503 2 C -0.016159 0.000408 -0.004677 -0.023496 -0.000030 -0.028697 3 H -0.010778 -0.000034 -0.001612 0.000491 -0.000007 0.000116 4 H -0.010064 -0.000223 0.000591 -0.003435 0.000067 0.000717 5 H 0.000841 -0.000011 0.000012 0.000717 0.000006 -0.003435 6 H 0.001090 -0.000009 0.000160 0.000116 0.000001 0.000491 7 C 5.308038 0.391033 0.400322 0.464834 -0.038994 -0.101941 8 H 0.391033 0.470317 -0.024170 -0.046103 -0.002546 0.003348 9 H 0.400322 -0.024170 0.464870 -0.053650 0.001903 0.000360 10 C 0.464834 -0.046103 -0.053650 5.237733 0.406086 0.426750 11 H -0.038994 -0.002546 0.001903 0.406086 0.451171 -0.038915 12 C -0.101941 0.003348 0.000360 0.426750 -0.038915 5.237737 13 C -0.029696 0.000195 -0.000047 -0.101943 0.002420 0.464837 14 H 0.002420 -0.000044 0.000042 -0.038914 -0.001633 0.406085 15 H 0.000195 -0.000001 -0.000035 0.003348 -0.000044 -0.046099 16 H -0.000047 -0.000035 0.004265 0.000360 0.000042 -0.053648 13 14 15 16 1 C -0.016163 -0.000030 0.000408 -0.004678 2 C 0.057141 0.000679 -0.005141 -0.018153 3 H 0.001090 0.000001 -0.000009 0.000160 4 H 0.000841 0.000006 -0.000011 0.000012 5 H -0.010062 0.000067 -0.000223 0.000591 6 H -0.010781 -0.000007 -0.000035 -0.001612 7 C -0.029696 0.002420 0.000195 -0.000047 8 H 0.000195 -0.000044 -0.000001 -0.000035 9 H -0.000047 0.000042 -0.000035 0.004265 10 C -0.101943 -0.038914 0.003348 0.000360 11 H 0.002420 -0.001633 -0.000044 0.000042 12 C 0.464837 0.406085 -0.046099 -0.053648 13 C 5.308058 -0.038994 0.391029 0.400323 14 H -0.038994 0.451168 -0.002545 0.001903 15 H 0.391029 -0.002545 0.470305 -0.024169 16 H 0.400323 0.001903 -0.024169 0.464858 Mulliken atomic charges: 1 1 C -0.438316 2 C -0.438323 3 H 0.213909 4 H 0.224221 5 H 0.224219 6 H 0.213916 7 C -0.418247 8 H 0.213012 9 H 0.229826 10 C -0.244205 11 H 0.219794 12 C -0.244206 13 C -0.418250 14 H 0.219796 15 H 0.213027 16 H 0.229829 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000187 2 C -0.000189 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.024590 8 H 0.000000 9 H 0.000000 10 C -0.024410 11 H 0.000000 12 C -0.024410 13 C 0.024606 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 597.2179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5723 Y= 0.0001 Z= 0.0644 Tot= 0.5759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4398 YY= -35.8791 ZZ= -37.4484 XY= -0.0020 XZ= -3.1318 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8507 YY= 2.7100 ZZ= 1.1407 XY= -0.0020 XZ= -3.1318 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5907 YYY= -0.0005 ZZZ= 0.4227 XYY= -1.5868 XXY= -0.0006 XXZ= -2.4921 XZZ= -1.1430 YZZ= 0.0002 YYZ= -1.1567 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1556 YYYY= -301.8576 ZZZZ= -99.5500 XXXY= -0.0080 XXXZ= -20.6177 YYYX= -0.0111 YYYZ= -0.0042 ZZZX= -4.3670 ZZZY= -0.0015 XXYY= -119.1864 XXZZ= -80.1989 YYZZ= -69.6678 XXYZ= -0.0015 YYXZ= -5.4965 ZZXY= -0.0002 N-N= 2.275577880198D+02 E-N=-9.934161165547D+02 KE= 2.311843756386D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|25-Oct-2012|0||# OPT=(CALCFC,T S,NOEIGEN) FREQ HF/3-21G GEOM=CONNECTIVITY||Title Card Required||0,1|C ,-1.436535446,-0.863474113,-0.2386134746|C,-1.6009412745,0.5024625134, -0.2253554496|H,-1.8770393515,-1.4608024912,0.5373456674|H,-1.26765383 18,-1.3730394078,-1.1651241476|H,-1.5598468432,1.055224031,-1.14152270 43|H,-2.168677515,0.9633247307,0.5609280199|C,0.5936854671,-1.35597858 26,0.4807498912|H,0.650466757,-2.421608183,0.3570481635|H,0.2475130339 ,-1.0357491764,1.4421013713|C,1.3678150469,-0.5347766768,-0.2959440878 |H,1.9601427445,-0.9684585406,-1.0805153648|C,1.2011192541,0.849625271 4,-0.2824472477|C,0.2561001121,1.4485435821,0.5081912255|H,1.671687598 3,1.4264927883,-1.0572215985|H,0.0578645484,2.4993377698,0.4050692109| H,-0.0019160984,1.0368665116,1.4624062399||Version=IA32W-G03RevC.01|St ate=1-A|HF=-231.6032086|RMSD=4.217e-009|RMSF=9.710e-006|Dipole=-0.2235 596,-0.027067,0.0250838|PG=C01 [X(C6H10)]||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 25 17:01:42 2012. 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=11,27=262144000/1; 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: C:\Users\user\Desktop\DA 2 once.chk Charge = 0 Multiplicity = 1 C,0,-1.436535446,-0.863474113,-0.2386134746 C,0,-1.6009412745,0.5024625134,-0.2253554496 H,0,-1.8770393515,-1.4608024912,0.5373456674 H,0,-1.2676538318,-1.3730394078,-1.1651241476 H,0,-1.5598468432,1.055224031,-1.1415227043 H,0,-2.168677515,0.9633247307,0.5609280199 C,0,0.5936854671,-1.3559785826,0.4807498912 H,0,0.650466757,-2.421608183,0.3570481635 H,0,0.2475130339,-1.0357491764,1.4421013713 C,0,1.3678150469,-0.5347766768,-0.2959440878 H,0,1.9601427445,-0.9684585406,-1.0805153648 C,0,1.2011192541,0.8496252714,-0.2824472477 C,0,0.2561001121,1.4485435821,0.5081912255 H,0,1.6716875983,1.4264927883,-1.0572215985 H,0,0.0578645484,2.4993377698,0.4050692109 H,0,-0.0019160984,1.0368665116,1.4624062399 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0738 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0708 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2095 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.6717 calculate D2E/DX2 analytically ! ! R6 R(1,9) 2.3855 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0708 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0738 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.2095 calculate D2E/DX2 analytically ! ! R10 R(2,15) 2.6714 calculate D2E/DX2 analytically ! ! R11 R(2,16) 2.3856 calculate D2E/DX2 analytically ! ! R12 R(3,7) 2.4736 calculate D2E/DX2 analytically ! ! R13 R(4,7) 2.4847 calculate D2E/DX2 analytically ! ! R14 R(5,13) 2.4847 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.4734 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.0708 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.37 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0745 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.3945 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.37 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0745 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7555 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9754 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.1669 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.9778 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7585 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 115.167 calculate D2E/DX2 analytically ! ! A7 A(8,7,9) 114.6528 calculate D2E/DX2 analytically ! ! A8 A(8,7,10) 119.9629 calculate D2E/DX2 analytically ! ! A9 A(9,7,10) 120.8241 calculate D2E/DX2 analytically ! ! A10 A(7,10,11) 118.9163 calculate D2E/DX2 analytically ! ! A11 A(7,10,12) 121.4703 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.2733 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 121.4705 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 118.2733 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.9164 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 119.9668 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 120.8255 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 114.6537 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -153.5402 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0086 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.0048 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 153.544 calculate D2E/DX2 analytically ! ! D5 D(8,7,10,11) 5.3099 calculate D2E/DX2 analytically ! ! D6 D(8,7,10,12) 171.8627 calculate D2E/DX2 analytically ! ! D7 D(9,7,10,11) 160.0859 calculate D2E/DX2 analytically ! ! D8 D(9,7,10,12) -33.3613 calculate D2E/DX2 analytically ! ! D9 D(7,10,12,13) 0.0071 calculate D2E/DX2 analytically ! ! D10 D(7,10,12,14) -166.6305 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 166.6434 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 0.0058 calculate D2E/DX2 analytically ! ! D13 D(10,12,13,15) -171.8527 calculate D2E/DX2 analytically ! ! D14 D(10,12,13,16) 33.3551 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) -5.2986 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) -160.0908 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 -1.436535 -0.863474 -0.238613 2 6 0 -1.600941 0.502463 -0.225355 3 1 0 -1.877039 -1.460802 0.537346 4 1 0 -1.267654 -1.373039 -1.165124 5 1 0 -1.559847 1.055224 -1.141523 6 1 0 -2.168678 0.963325 0.560928 7 6 0 0.593685 -1.355979 0.480750 8 1 0 0.650467 -2.421608 0.357048 9 1 0 0.247513 -1.035749 1.442101 10 6 0 1.367815 -0.534777 -0.295944 11 1 0 1.960143 -0.968459 -1.080515 12 6 0 1.201119 0.849625 -0.282447 13 6 0 0.256100 1.448544 0.508191 14 1 0 1.671688 1.426493 -1.057222 15 1 0 0.057865 2.499338 0.405069 16 1 0 -0.001916 1.036867 1.462406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375859 0.000000 3 H 1.073759 2.124230 0.000000 4 H 1.070794 2.124089 1.810375 0.000000 5 H 2.124112 1.070792 3.041315 2.445894 0.000000 6 H 2.124263 1.073760 2.441721 3.041331 1.810375 7 C 2.209489 2.961212 2.473595 2.484709 3.617094 8 H 2.671736 3.736070 2.709971 2.663774 4.384012 9 H 2.385477 2.926310 2.347973 3.034324 3.783363 10 C 2.824130 3.145530 3.475770 2.898940 3.437195 11 H 3.501035 3.946673 4.193309 3.254154 4.060707 12 C 3.145450 2.824062 3.935124 3.437179 2.898830 13 C 2.961108 2.209471 3.607690 3.617062 2.484737 14 H 3.946532 3.500847 4.844851 4.060634 3.253884 15 H 3.735781 2.671438 4.409542 4.383812 2.663532 16 H 2.926243 2.385584 3.257326 3.783339 3.034457 6 7 8 9 10 6 H 0.000000 7 C 3.607803 0.000000 8 H 4.409865 1.074287 0.000000 9 H 3.257413 1.070784 1.805635 0.000000 10 C 3.935139 1.370001 2.121584 2.127640 0.000000 11 H 4.844923 2.110670 2.427650 3.049791 1.074469 12 C 3.475592 2.411666 3.378334 2.727282 1.394467 13 C 2.473412 2.824900 3.893128 2.654048 2.411660 14 H 4.193010 3.357021 4.225036 3.786492 2.125667 15 H 2.709450 3.893109 4.956732 3.688935 3.378349 16 H 2.347962 2.654072 3.688966 2.087669 2.727274 11 12 13 14 15 11 H 0.000000 12 C 2.125667 0.000000 13 C 3.357030 1.369990 0.000000 14 H 2.412372 1.074470 2.110661 0.000000 15 H 4.225072 2.121618 1.074290 2.427698 0.000000 16 H 3.786483 2.127644 1.070783 3.049800 1.805646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529533 -0.688212 -0.230327 2 6 0 -1.529814 0.687647 -0.230389 3 1 0 -2.037315 -1.221187 0.551371 4 1 0 -1.423631 -1.223230 -1.151816 5 1 0 -1.424055 1.222664 -1.151892 6 1 0 -2.037681 1.220534 0.551316 7 6 0 0.428211 -1.412399 0.493989 8 1 0 0.357340 -2.478340 0.380677 9 1 0 0.123736 -1.043870 1.452143 10 6 0 1.293940 -0.696965 -0.290593 11 1 0 1.829468 -1.205785 -1.070848 12 6 0 1.293589 0.697502 -0.290596 13 6 0 0.427605 1.412501 0.494084 14 1 0 1.828782 1.206588 -1.070907 15 1 0 0.356020 2.478392 0.380714 16 1 0 0.123344 1.043799 1.452239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455467 3.6242562 2.3546595 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5577880198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: C:\Users\user\Desktop\DA 2 once.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= 4495564. SCF Done: E(RHF) = -231.603208551 A.U. after 1 cycles Convg = 0.1087D-08 -V/T = 2.0018 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= 4252182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 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= 4252374. 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. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.96D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.68 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 -- -11.17187 -11.17140 -11.16235 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01490 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67580 -0.63968 -0.59519 Alpha occ. eigenvalues -- -0.56720 -0.56498 -0.51452 -0.50040 -0.48110 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14242 0.17296 0.26624 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32851 0.33399 0.33553 0.35653 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44671 0.49574 0.53396 Alpha virt. eigenvalues -- 0.60226 0.66367 0.83947 0.88186 0.92839 Alpha virt. eigenvalues -- 0.97468 1.00368 1.00716 1.02726 1.06613 Alpha virt. eigenvalues -- 1.08578 1.08638 1.10663 1.12709 1.18704 Alpha virt. eigenvalues -- 1.20797 1.30190 1.31992 1.32447 1.33317 Alpha virt. eigenvalues -- 1.37295 1.38084 1.39956 1.42613 1.44082 Alpha virt. eigenvalues -- 1.47237 1.52607 1.57273 1.63118 1.67554 Alpha virt. eigenvalues -- 1.78626 1.88043 1.92906 2.21319 2.29892 Alpha virt. eigenvalues -- 2.77303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343571 0.439469 0.392407 0.396627 -0.046145 -0.049496 2 C 0.439469 5.343595 -0.049502 -0.046148 0.396627 0.392406 3 H 0.392407 -0.049502 0.478591 -0.024573 0.002164 -0.002414 4 H 0.396627 -0.046148 -0.024573 0.461726 -0.002517 0.002163 5 H -0.046145 0.396627 0.002164 -0.002517 0.461724 -0.024574 6 H -0.049496 0.392406 -0.002414 0.002163 -0.024574 0.478585 7 C 0.057155 -0.016159 -0.010778 -0.010064 0.000841 0.001090 8 H -0.005137 0.000408 -0.000034 -0.000223 -0.000011 -0.000009 9 H -0.018160 -0.004677 -0.001612 0.000591 0.000012 0.000160 10 C -0.028690 -0.023496 0.000491 -0.003435 0.000717 0.000116 11 H 0.000679 -0.000030 -0.000007 0.000067 0.000006 0.000001 12 C -0.023503 -0.028697 0.000116 0.000717 -0.003435 0.000491 13 C -0.016163 0.057141 0.001090 0.000841 -0.010062 -0.010781 14 H -0.000030 0.000679 0.000001 0.000006 0.000067 -0.000007 15 H 0.000408 -0.005141 -0.000009 -0.000011 -0.000223 -0.000035 16 H -0.004678 -0.018153 0.000160 0.000012 0.000591 -0.001612 7 8 9 10 11 12 1 C 0.057155 -0.005137 -0.018160 -0.028690 0.000679 -0.023503 2 C -0.016159 0.000408 -0.004677 -0.023496 -0.000030 -0.028697 3 H -0.010778 -0.000034 -0.001612 0.000491 -0.000007 0.000116 4 H -0.010064 -0.000223 0.000591 -0.003435 0.000067 0.000717 5 H 0.000841 -0.000011 0.000012 0.000717 0.000006 -0.003435 6 H 0.001090 -0.000009 0.000160 0.000116 0.000001 0.000491 7 C 5.308038 0.391033 0.400322 0.464834 -0.038994 -0.101941 8 H 0.391033 0.470317 -0.024170 -0.046103 -0.002546 0.003348 9 H 0.400322 -0.024170 0.464870 -0.053650 0.001903 0.000360 10 C 0.464834 -0.046103 -0.053650 5.237733 0.406086 0.426750 11 H -0.038994 -0.002546 0.001903 0.406086 0.451171 -0.038915 12 C -0.101941 0.003348 0.000360 0.426750 -0.038915 5.237737 13 C -0.029696 0.000195 -0.000047 -0.101943 0.002420 0.464837 14 H 0.002420 -0.000044 0.000042 -0.038914 -0.001633 0.406085 15 H 0.000195 -0.000001 -0.000035 0.003348 -0.000044 -0.046099 16 H -0.000047 -0.000035 0.004265 0.000360 0.000042 -0.053648 13 14 15 16 1 C -0.016163 -0.000030 0.000408 -0.004678 2 C 0.057141 0.000679 -0.005141 -0.018153 3 H 0.001090 0.000001 -0.000009 0.000160 4 H 0.000841 0.000006 -0.000011 0.000012 5 H -0.010062 0.000067 -0.000223 0.000591 6 H -0.010781 -0.000007 -0.000035 -0.001612 7 C -0.029696 0.002420 0.000195 -0.000047 8 H 0.000195 -0.000044 -0.000001 -0.000035 9 H -0.000047 0.000042 -0.000035 0.004265 10 C -0.101943 -0.038914 0.003348 0.000360 11 H 0.002420 -0.001633 -0.000044 0.000042 12 C 0.464837 0.406085 -0.046099 -0.053648 13 C 5.308058 -0.038994 0.391029 0.400323 14 H -0.038994 0.451168 -0.002545 0.001903 15 H 0.391029 -0.002545 0.470305 -0.024169 16 H 0.400323 0.001903 -0.024169 0.464858 Mulliken atomic charges: 1 1 C -0.438316 2 C -0.438323 3 H 0.213909 4 H 0.224221 5 H 0.224219 6 H 0.213916 7 C -0.418247 8 H 0.213011 9 H 0.229826 10 C -0.244205 11 H 0.219794 12 C -0.244206 13 C -0.418250 14 H 0.219796 15 H 0.213027 16 H 0.229829 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000187 2 C -0.000189 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.024590 8 H 0.000000 9 H 0.000000 10 C -0.024410 11 H 0.000000 12 C -0.024410 13 C 0.024606 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.048063 2 C -0.048069 3 H 0.023907 4 H 0.009113 5 H 0.009113 6 H 0.023924 7 C 0.065729 8 H 0.016406 9 H 0.012563 10 C -0.109146 11 H 0.029492 12 C -0.109201 13 C 0.065748 14 H 0.029492 15 H 0.016421 16 H 0.012571 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015043 2 C -0.015032 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.094698 8 H 0.000000 9 H 0.000000 10 C -0.079654 11 H 0.000000 12 C -0.079710 13 C 0.094739 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.2179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5723 Y= 0.0001 Z= 0.0644 Tot= 0.5759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4398 YY= -35.8791 ZZ= -37.4484 XY= -0.0020 XZ= -3.1318 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8507 YY= 2.7100 ZZ= 1.1407 XY= -0.0020 XZ= -3.1318 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5907 YYY= -0.0005 ZZZ= 0.4227 XYY= -1.5868 XXY= -0.0006 XXZ= -2.4921 XZZ= -1.1430 YZZ= 0.0002 YYZ= -1.1567 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1556 YYYY= -301.8576 ZZZZ= -99.5500 XXXY= -0.0080 XXXZ= -20.6177 YYYX= -0.0111 YYYZ= -0.0042 ZZZX= -4.3670 ZZZY= -0.0015 XXYY= -119.1864 XXZZ= -80.1989 YYZZ= -69.6678 XXYZ= -0.0015 YYXZ= -5.4965 ZZXY= -0.0002 N-N= 2.275577880198D+02 E-N=-9.934161161048D+02 KE= 2.311843754878D+02 Exact polarizability: 65.862 -0.003 73.834 -7.844 -0.002 45.331 Approx polarizability: 63.459 -0.004 72.909 -9.112 -0.002 42.212 Full mass-weighted force constant matrix: Low frequencies --- -818.3450 -3.2565 -2.6287 -1.9576 -0.0005 0.0006 Low frequencies --- 0.0008 166.4846 284.4603 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8831452 2.3421287 1.2185530 Diagonal vibrational hyperpolarizability: -62.9648283 0.0069538 4.2670017 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 -- -818.3450 166.4845 284.4603 Red. masses -- 7.0078 2.0103 4.4047 Frc consts -- 2.7651 0.0328 0.2100 IR Inten -- 9.3081 0.6929 1.1435 Raman Activ -- 185.8557 0.1523 5.9186 Depolar (P) -- 0.4422 0.7500 0.7500 Depolar (U) -- 0.6132 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.14 0.11 -0.07 0.02 0.17 -0.06 0.19 -0.07 2 6 0.32 0.14 0.11 0.07 0.02 -0.17 0.06 0.19 0.07 3 1 -0.20 0.04 -0.09 -0.04 0.27 0.36 -0.03 0.13 -0.11 4 1 -0.20 0.02 -0.05 -0.21 -0.23 0.30 0.04 0.26 -0.09 5 1 -0.20 -0.02 -0.05 0.21 -0.23 -0.30 -0.04 0.26 0.09 6 1 -0.20 -0.04 -0.09 0.04 0.27 -0.36 0.03 0.13 0.11 7 6 -0.33 0.09 -0.08 0.05 -0.04 -0.06 0.24 -0.15 0.09 8 1 -0.11 0.06 -0.02 0.05 -0.03 -0.14 0.35 -0.16 0.11 9 1 0.24 -0.08 0.18 0.10 -0.12 -0.02 0.06 -0.12 0.02 10 6 0.02 0.10 -0.04 0.01 0.02 -0.05 0.12 -0.05 0.06 11 1 0.12 0.00 0.09 0.00 0.09 -0.10 0.23 -0.02 0.11 12 6 0.02 -0.10 -0.04 -0.01 0.02 0.05 -0.12 -0.05 -0.06 13 6 -0.33 -0.09 -0.08 -0.05 -0.04 0.06 -0.24 -0.15 -0.09 14 1 0.12 0.00 0.09 0.00 0.09 0.10 -0.23 -0.02 -0.11 15 1 -0.11 -0.06 -0.02 -0.05 -0.03 0.14 -0.35 -0.16 -0.11 16 1 0.24 0.08 0.18 -0.10 -0.12 0.02 -0.06 -0.12 -0.02 4 5 6 A A A Frequencies -- 324.4592 426.9480 476.4125 Red. masses -- 2.7560 2.5596 2.6359 Frc consts -- 0.1709 0.2749 0.3525 IR Inten -- 0.5655 0.2500 2.9902 Raman Activ -- 10.2434 8.2707 7.0831 Depolar (P) -- 0.6209 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 0.22 0.08 0.06 2 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 -0.22 0.08 -0.06 3 1 0.00 0.00 0.15 -0.05 -0.01 0.01 0.29 0.01 0.05 4 1 -0.26 0.00 0.05 -0.09 -0.01 -0.01 0.33 0.07 0.09 5 1 -0.26 0.00 0.05 -0.09 0.01 -0.01 -0.33 0.07 -0.09 6 1 0.00 0.00 0.15 -0.05 0.01 0.01 -0.29 0.01 -0.05 7 6 -0.04 -0.04 -0.16 -0.01 0.22 0.03 0.04 -0.03 0.03 8 1 -0.03 -0.03 -0.28 -0.04 0.20 0.33 -0.14 -0.01 -0.05 9 1 -0.14 -0.14 -0.15 0.00 0.47 -0.06 0.30 -0.05 0.13 10 6 0.16 0.00 0.09 0.10 0.00 -0.06 -0.05 -0.05 -0.07 11 1 0.37 0.03 0.22 0.16 -0.12 0.07 -0.21 -0.02 -0.21 12 6 0.16 0.00 0.09 0.10 0.00 -0.06 0.05 -0.05 0.07 13 6 -0.04 0.04 -0.16 -0.01 -0.22 0.03 -0.04 -0.03 -0.03 14 1 0.37 -0.03 0.22 0.16 0.12 0.07 0.21 -0.02 0.21 15 1 -0.03 0.03 -0.28 -0.04 -0.20 0.33 0.14 -0.01 0.05 16 1 -0.14 0.14 -0.15 0.00 -0.47 -0.06 -0.30 -0.05 -0.13 7 8 9 A A A Frequencies -- 567.4799 668.8350 730.7420 Red. masses -- 2.6461 2.0082 1.1030 Frc consts -- 0.5021 0.5293 0.3470 IR Inten -- 0.5512 0.2282 4.0916 Raman Activ -- 6.5115 1.1969 15.1390 Depolar (P) -- 0.7500 0.7500 0.5997 Depolar (U) -- 0.8571 0.8571 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 2 6 0.13 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 3 1 -0.14 -0.05 -0.08 -0.03 -0.01 -0.03 0.45 0.09 0.27 4 1 -0.09 0.00 -0.08 0.03 0.00 0.00 -0.43 -0.09 -0.05 5 1 0.09 0.00 0.08 -0.03 0.00 0.00 -0.43 0.09 -0.05 6 1 0.14 -0.05 0.08 0.03 -0.01 0.03 0.45 -0.09 0.27 7 6 0.09 0.02 0.09 -0.02 -0.07 0.07 0.00 0.00 0.01 8 1 -0.01 0.03 0.15 0.11 -0.04 -0.33 0.00 0.00 0.06 9 1 0.28 0.14 0.10 -0.06 -0.47 0.22 -0.05 0.05 -0.02 10 6 -0.13 0.00 -0.14 -0.11 0.11 0.10 -0.02 0.00 0.02 11 1 -0.37 0.05 -0.34 -0.24 0.02 0.07 -0.04 0.00 0.01 12 6 0.13 0.00 0.14 0.11 0.11 -0.10 -0.02 0.00 0.02 13 6 -0.09 0.02 -0.09 0.02 -0.07 -0.07 0.00 0.00 0.01 14 1 0.37 0.05 0.34 0.24 0.02 -0.07 -0.04 0.00 0.01 15 1 0.01 0.03 -0.15 -0.11 -0.04 0.33 0.00 0.00 0.06 16 1 -0.28 0.14 -0.10 0.06 -0.47 -0.22 -0.05 -0.05 -0.02 10 11 12 A A A Frequencies -- 789.5699 867.9167 896.4434 Red. masses -- 1.2068 1.2974 1.4426 Frc consts -- 0.4433 0.5758 0.6831 IR Inten -- 45.8323 0.7230 1.1343 Raman Activ -- 9.6580 107.6236 4.5549 Depolar (P) -- 0.6670 0.2147 0.7500 Depolar (U) -- 0.8002 0.3535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.05 0.06 0.04 -0.04 -0.02 -0.01 2 6 0.01 0.01 0.01 0.05 -0.06 0.04 0.04 -0.02 0.01 3 1 -0.06 0.01 -0.02 0.27 -0.09 0.07 -0.11 -0.02 -0.05 4 1 -0.02 0.00 0.00 0.38 0.06 0.09 0.01 0.02 -0.03 5 1 -0.02 0.00 0.00 0.38 -0.06 0.09 -0.01 0.02 0.03 6 1 -0.06 -0.01 -0.02 0.27 0.09 0.07 0.11 -0.02 0.05 7 6 0.01 -0.05 0.00 -0.02 0.02 -0.05 0.02 0.04 0.02 8 1 0.36 -0.11 0.29 -0.24 0.04 -0.04 -0.44 0.11 -0.32 9 1 -0.14 0.09 -0.11 -0.32 0.17 -0.21 0.29 -0.13 0.18 10 6 -0.06 0.01 -0.04 -0.04 -0.04 0.01 0.11 -0.03 0.05 11 1 0.37 -0.04 0.29 0.04 -0.04 0.07 -0.09 0.01 -0.12 12 6 -0.06 -0.01 -0.04 -0.04 0.04 0.01 -0.11 -0.03 -0.05 13 6 0.01 0.05 0.00 -0.02 -0.02 -0.05 -0.02 0.04 -0.02 14 1 0.37 0.04 0.28 0.04 0.04 0.07 0.09 0.01 0.12 15 1 0.36 0.11 0.29 -0.24 -0.04 -0.04 0.44 0.11 0.32 16 1 -0.14 -0.09 -0.11 -0.32 -0.17 -0.21 -0.29 -0.13 -0.18 13 14 15 A A A Frequencies -- 966.5460 1045.2479 1090.3463 Red. masses -- 1.0262 1.7382 1.2143 Frc consts -- 0.5648 1.1189 0.8505 IR Inten -- 0.4615 16.8418 18.8104 Raman Activ -- 7.3668 11.3192 6.4985 Depolar (P) -- 0.6251 0.0495 0.1018 Depolar (U) -- 0.7693 0.0943 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.02 2 6 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.02 3 1 -0.18 0.43 0.15 0.10 -0.01 0.05 -0.07 0.03 -0.02 4 1 0.09 -0.42 0.25 0.10 -0.04 0.04 0.00 0.00 0.01 5 1 0.09 0.42 0.25 0.10 0.04 0.04 0.00 0.00 0.01 6 1 -0.18 -0.43 0.15 0.10 0.01 0.05 -0.07 -0.03 -0.02 7 6 0.00 0.00 0.00 0.04 0.13 0.00 -0.01 0.02 -0.06 8 1 -0.06 0.01 -0.02 0.33 0.15 -0.42 0.38 -0.03 0.18 9 1 -0.04 0.01 -0.02 -0.10 -0.27 0.10 -0.23 0.10 -0.17 10 6 0.00 -0.01 0.00 -0.07 0.10 0.01 0.02 0.03 0.06 11 1 0.02 -0.01 0.01 0.07 0.01 0.18 -0.35 0.14 -0.26 12 6 0.00 0.01 0.00 -0.07 -0.10 0.01 0.02 -0.03 0.06 13 6 0.00 0.00 0.00 0.04 -0.13 0.00 -0.01 -0.02 -0.06 14 1 0.02 0.01 0.01 0.07 -0.01 0.18 -0.35 -0.14 -0.26 15 1 -0.06 -0.01 -0.02 0.33 -0.15 -0.42 0.38 0.03 0.18 16 1 -0.04 -0.01 -0.02 -0.10 0.27 0.10 -0.23 -0.10 -0.17 16 17 18 A A A Frequencies -- 1097.9892 1116.0006 1145.9383 Red. masses -- 1.1650 1.1513 1.2006 Frc consts -- 0.8275 0.8448 0.9289 IR Inten -- 15.9561 0.6143 12.5491 Raman Activ -- 1.8862 0.4118 0.8691 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 -0.04 0.00 0.05 0.02 -0.01 -0.02 2 6 -0.05 -0.01 -0.04 0.04 0.00 -0.05 -0.02 -0.01 0.02 3 1 -0.44 0.08 -0.21 -0.28 -0.07 -0.16 0.08 0.02 0.04 4 1 -0.13 0.11 -0.06 0.54 0.00 0.12 -0.25 0.01 -0.07 5 1 0.13 0.11 0.06 -0.54 0.00 -0.12 0.25 0.01 0.07 6 1 0.44 0.08 0.21 0.28 -0.07 0.16 -0.08 0.02 -0.04 7 6 -0.05 0.00 -0.02 0.01 0.00 0.00 0.01 0.02 0.02 8 1 0.27 -0.04 0.16 -0.09 0.02 -0.08 -0.12 0.04 -0.14 9 1 0.30 -0.07 0.13 -0.06 0.00 -0.02 0.20 -0.09 0.13 10 6 0.02 0.00 0.00 -0.03 0.00 -0.04 -0.06 0.00 -0.06 11 1 0.03 0.04 -0.02 0.20 -0.02 0.14 0.43 -0.09 0.34 12 6 -0.02 0.00 0.00 0.03 0.00 0.04 0.06 0.00 0.06 13 6 0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 0.02 -0.02 14 1 -0.03 0.04 0.02 -0.20 -0.02 -0.14 -0.43 -0.09 -0.34 15 1 -0.27 -0.04 -0.16 0.09 0.02 0.08 0.12 0.04 0.14 16 1 -0.30 -0.07 -0.13 0.06 0.00 0.02 -0.20 -0.09 -0.13 19 20 21 A A A Frequencies -- 1176.3334 1176.5954 1213.3410 Red. masses -- 1.3122 1.1825 1.4726 Frc consts -- 1.0698 0.9645 1.2773 IR Inten -- 0.1937 59.7099 1.0204 Raman Activ -- 0.7600 1.2899 12.8680 Depolar (P) -- 0.7499 0.5376 0.1319 Depolar (U) -- 0.8571 0.6993 0.2330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.03 0.05 0.01 0.02 0.02 0.01 0.01 2 6 0.08 0.02 0.03 0.05 -0.01 0.02 0.02 -0.01 0.01 3 1 0.32 -0.11 0.13 -0.27 0.10 -0.11 -0.14 0.06 -0.06 4 1 0.26 -0.08 0.07 -0.31 0.14 -0.10 -0.12 0.06 -0.05 5 1 -0.25 -0.07 -0.07 -0.31 -0.14 -0.10 -0.12 -0.06 -0.05 6 1 -0.31 -0.10 -0.13 -0.28 -0.11 -0.12 -0.14 -0.06 -0.06 7 6 -0.06 0.02 -0.04 0.05 0.01 0.04 0.07 0.01 -0.04 8 1 0.28 -0.02 0.10 -0.13 0.04 -0.17 -0.28 0.04 0.01 9 1 0.40 -0.09 0.16 -0.42 -0.03 -0.11 0.17 0.26 -0.11 10 6 0.01 -0.01 0.02 0.00 -0.01 -0.03 -0.07 0.08 0.05 11 1 0.03 -0.03 0.04 -0.05 -0.14 0.02 0.17 0.46 -0.02 12 6 -0.01 -0.01 -0.02 0.00 0.01 -0.03 -0.07 -0.08 0.05 13 6 0.06 0.02 0.04 0.05 -0.01 0.04 0.07 -0.01 -0.04 14 1 -0.02 -0.03 -0.04 -0.05 0.14 0.02 0.17 -0.46 -0.02 15 1 -0.28 -0.02 -0.10 -0.14 -0.04 -0.17 -0.28 -0.04 0.01 16 1 -0.39 -0.09 -0.16 -0.43 0.03 -0.11 0.17 -0.26 -0.11 22 23 24 A A A Frequencies -- 1230.9239 1349.8950 1387.0756 Red. masses -- 1.5183 1.8533 1.5026 Frc consts -- 1.3555 1.9898 1.7034 IR Inten -- 0.4125 0.6846 0.0016 Raman Activ -- 5.5549 41.4358 1.6326 Depolar (P) -- 0.7500 0.1505 0.7500 Depolar (U) -- 0.8571 0.2616 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 0.18 0.00 -0.03 0.00 0.10 2 6 0.01 0.00 0.01 0.02 -0.18 0.00 0.03 0.00 -0.10 3 1 0.04 -0.01 0.02 -0.11 0.35 0.02 0.09 -0.35 -0.07 4 1 0.02 -0.01 0.00 -0.05 0.36 -0.09 -0.10 0.36 -0.13 5 1 -0.02 -0.01 0.00 -0.05 -0.36 -0.09 0.10 0.36 0.13 6 1 -0.04 -0.01 -0.02 -0.11 -0.35 0.02 -0.09 -0.35 0.07 7 6 -0.04 -0.12 0.01 -0.02 0.02 -0.05 0.05 -0.01 -0.06 8 1 -0.39 -0.13 0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 9 1 0.21 0.18 -0.01 0.32 0.01 0.07 0.17 0.21 -0.11 10 6 -0.01 0.08 0.03 -0.02 -0.05 0.03 -0.04 0.01 0.06 11 1 0.15 0.34 -0.03 -0.06 -0.20 0.11 -0.15 -0.24 0.16 12 6 0.01 0.08 -0.03 -0.02 0.05 0.03 0.04 0.01 -0.06 13 6 0.04 -0.12 -0.01 -0.02 -0.02 -0.05 -0.05 -0.01 0.06 14 1 -0.15 0.34 0.03 -0.06 0.20 0.11 0.15 -0.24 -0.16 15 1 0.39 -0.13 -0.31 0.15 0.00 0.03 0.06 0.00 0.02 16 1 -0.21 0.18 0.01 0.32 -0.01 0.07 -0.17 0.21 0.11 25 26 27 A A A Frequencies -- 1401.4096 1438.6920 1597.4618 Red. masses -- 1.4782 1.5599 1.2300 Frc consts -- 1.7105 1.9023 1.8493 IR Inten -- 0.0237 0.4901 2.9579 Raman Activ -- 4.8420 5.4983 5.3702 Depolar (P) -- 0.7500 0.3045 0.7500 Depolar (U) -- 0.8571 0.4669 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.08 -0.01 0.09 -0.01 0.00 0.00 0.00 2 6 0.03 0.00 -0.08 -0.01 -0.09 -0.01 0.00 0.00 0.00 3 1 0.17 -0.33 -0.03 0.07 0.15 0.08 0.01 0.00 0.01 4 1 -0.08 0.30 -0.10 0.09 0.16 -0.02 0.01 0.01 0.00 5 1 0.08 0.30 0.10 0.09 -0.16 -0.02 -0.01 0.01 0.00 6 1 -0.17 -0.33 0.03 0.07 -0.15 0.08 -0.01 0.00 -0.01 7 6 -0.05 0.01 0.07 -0.06 -0.01 0.07 0.01 0.00 -0.02 8 1 0.06 0.00 0.01 0.02 -0.03 0.08 -0.20 -0.04 0.38 9 1 -0.21 -0.21 0.11 -0.22 -0.21 0.11 -0.10 -0.34 0.09 10 6 0.04 -0.01 -0.07 0.06 0.04 -0.07 0.05 0.06 -0.06 11 1 0.16 0.27 -0.17 0.21 0.44 -0.23 -0.13 -0.37 0.10 12 6 -0.04 -0.01 0.07 0.06 -0.04 -0.07 -0.05 0.06 0.06 13 6 0.05 0.01 -0.07 -0.06 0.01 0.07 -0.01 0.00 0.02 14 1 -0.16 0.27 0.17 0.21 -0.44 -0.23 0.13 -0.37 -0.10 15 1 -0.06 0.00 -0.01 0.02 0.03 0.08 0.20 -0.04 -0.38 16 1 0.21 -0.21 -0.11 -0.22 0.21 0.11 0.10 -0.34 -0.09 28 29 30 A A A Frequencies -- 1633.1385 1634.1017 1690.4639 Red. masses -- 1.1065 1.8251 1.2488 Frc consts -- 1.7388 2.8714 2.1027 IR Inten -- 2.7753 7.5448 3.6986 Raman Activ -- 4.4646 11.7913 12.2697 Depolar (P) -- 0.7500 0.4572 0.5175 Depolar (U) -- 0.8571 0.6275 0.6820 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 -0.02 -0.01 -0.01 -0.02 -0.08 -0.01 2 6 -0.01 0.07 0.00 -0.02 0.01 -0.01 -0.02 0.08 -0.01 3 1 -0.01 -0.38 -0.31 0.05 0.15 0.14 0.02 0.25 0.25 4 1 -0.19 -0.40 0.24 0.13 0.15 -0.07 0.17 0.26 -0.18 5 1 0.19 -0.40 -0.24 0.13 -0.15 -0.07 0.17 -0.26 -0.18 6 1 0.01 -0.38 0.31 0.05 -0.15 0.14 0.02 -0.25 0.25 7 6 0.00 0.00 0.00 0.03 -0.04 -0.02 -0.02 -0.04 0.04 8 1 -0.01 0.00 0.00 -0.26 -0.06 0.33 0.13 0.00 -0.31 9 1 0.00 0.00 0.00 -0.07 -0.16 0.00 0.04 0.34 -0.09 10 6 0.00 0.00 0.00 0.03 0.18 -0.02 0.01 0.01 -0.01 11 1 -0.01 -0.01 0.00 -0.20 -0.31 0.16 -0.01 -0.02 -0.01 12 6 0.00 0.00 0.00 0.03 -0.18 -0.02 0.01 -0.01 -0.01 13 6 0.00 0.00 0.00 0.03 0.04 -0.02 -0.02 0.04 0.04 14 1 0.00 -0.01 0.00 -0.20 0.31 0.16 -0.01 0.02 -0.01 15 1 0.01 0.00 0.00 -0.26 0.06 0.33 0.13 0.00 -0.31 16 1 -0.01 0.00 0.00 -0.07 0.16 0.00 0.04 -0.34 -0.09 31 32 33 A A A Frequencies -- 1724.8325 1736.3606 3315.6684 Red. masses -- 1.8402 2.0136 1.0595 Frc consts -- 3.2257 3.5768 6.8628 IR Inten -- 2.7510 2.7272 1.9023 Raman Activ -- 16.6236 9.1899 7.4055 Depolar (P) -- 0.7301 0.7500 0.7500 Depolar (U) -- 0.8440 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 2 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 3 1 0.04 -0.22 -0.21 -0.02 0.00 -0.01 -0.21 -0.22 0.34 4 1 -0.11 -0.23 0.19 -0.01 0.00 0.00 0.04 -0.14 -0.25 5 1 -0.11 0.23 0.19 0.01 0.00 0.00 -0.04 -0.14 0.25 6 1 0.04 0.22 -0.21 0.02 0.00 0.01 0.21 -0.22 -0.34 7 6 -0.05 -0.07 0.05 0.08 0.09 -0.09 -0.01 -0.02 0.01 8 1 0.10 -0.05 -0.26 -0.16 0.07 0.34 0.02 0.30 0.04 9 1 0.07 0.38 -0.09 -0.07 -0.39 0.05 0.05 -0.07 -0.16 10 6 0.04 0.11 -0.03 -0.09 -0.09 0.09 -0.01 0.01 0.02 11 1 -0.07 -0.12 0.04 0.10 0.36 -0.05 0.15 -0.14 -0.21 12 6 0.04 -0.11 -0.03 0.09 -0.09 -0.09 0.01 0.01 -0.02 13 6 -0.05 0.07 0.05 -0.08 0.09 0.09 0.01 -0.02 -0.01 14 1 -0.07 0.12 0.04 -0.10 0.36 0.05 -0.15 -0.14 0.21 15 1 0.10 0.05 -0.26 0.16 0.07 -0.34 -0.02 0.30 -0.04 16 1 0.07 -0.38 -0.09 0.07 -0.39 -0.05 -0.05 -0.07 0.16 34 35 36 A A A Frequencies -- 3319.2759 3323.5760 3331.7456 Red. masses -- 1.0706 1.0626 1.0705 Frc consts -- 6.9498 6.9158 7.0010 IR Inten -- 0.8325 11.1024 32.0901 Raman Activ -- 73.5268 77.0436 8.0243 Depolar (P) -- 0.7500 0.5744 0.7500 Depolar (U) -- 0.8571 0.7297 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 0.16 0.18 -0.27 -0.07 -0.07 0.11 0.07 0.07 -0.11 4 1 -0.03 0.11 0.20 0.01 -0.05 -0.08 -0.01 0.05 0.09 5 1 0.03 0.11 -0.20 0.01 0.05 -0.08 0.01 0.05 -0.09 6 1 -0.16 0.18 0.27 -0.07 0.07 0.11 -0.07 0.07 0.11 7 6 0.00 -0.02 0.00 -0.01 -0.04 0.02 -0.01 -0.03 0.02 8 1 0.01 0.21 0.03 0.04 0.54 0.07 0.03 0.46 0.06 9 1 0.02 -0.02 -0.04 0.10 -0.13 -0.29 0.11 -0.13 -0.31 10 6 -0.02 0.02 0.03 -0.01 0.01 0.01 0.02 -0.01 -0.02 11 1 0.26 -0.24 -0.37 0.13 -0.12 -0.19 -0.18 0.17 0.26 12 6 0.02 0.02 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 0.02 13 6 0.00 -0.02 0.00 -0.01 0.04 0.02 0.01 -0.03 -0.02 14 1 -0.26 -0.24 0.37 0.13 0.12 -0.19 0.18 0.17 -0.26 15 1 -0.01 0.21 -0.03 0.04 -0.54 0.07 -0.03 0.45 -0.06 16 1 -0.02 -0.02 0.05 0.10 0.13 -0.29 -0.11 -0.13 0.31 37 38 39 A A A Frequencies -- 3334.8291 3348.1085 3395.5727 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9808 7.1997 7.5509 IR Inten -- 12.9187 14.2305 0.4544 Raman Activ -- 127.7732 227.5379 57.8348 Depolar (P) -- 0.0865 0.1186 0.7500 Depolar (U) -- 0.1592 0.2121 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.06 2 6 0.02 -0.05 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.06 3 1 -0.26 -0.27 0.41 -0.02 -0.03 0.04 -0.16 -0.17 0.25 4 1 0.05 -0.19 -0.34 0.00 -0.02 -0.04 -0.06 0.29 0.49 5 1 0.05 0.19 -0.34 0.00 0.02 -0.04 0.06 0.29 -0.49 6 1 -0.26 0.27 0.41 -0.02 0.03 0.04 0.16 -0.17 -0.25 7 6 0.00 0.01 0.00 0.01 0.01 -0.02 0.00 0.02 0.02 8 1 -0.01 -0.13 -0.01 -0.01 -0.19 -0.02 -0.01 -0.14 -0.01 9 1 -0.01 0.02 0.04 -0.07 0.09 0.21 0.06 -0.06 -0.17 10 6 0.01 0.00 -0.01 -0.03 0.03 0.04 0.00 0.00 0.00 11 1 -0.06 0.06 0.09 0.32 -0.30 -0.46 0.02 -0.02 -0.02 12 6 0.01 0.00 -0.01 -0.03 -0.03 0.04 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.00 0.02 -0.02 14 1 -0.06 -0.06 0.09 0.32 0.30 -0.46 -0.02 -0.02 0.02 15 1 -0.01 0.13 -0.01 -0.01 0.19 -0.02 0.01 -0.14 0.01 16 1 -0.01 -0.02 0.04 -0.07 -0.09 0.21 -0.06 -0.06 0.17 40 41 42 A A A Frequencies -- 3408.3535 3409.0000 3425.5488 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6125 7.6131 7.7086 IR Inten -- 12.8816 4.7776 20.2431 Raman Activ -- 14.1850 80.8887 37.7514 Depolar (P) -- 0.7500 0.7160 0.6934 Depolar (U) -- 0.8571 0.8345 0.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.01 -0.02 0.01 0.06 2 6 -0.01 0.00 0.02 0.00 0.00 0.01 -0.02 -0.01 0.06 3 1 -0.07 -0.07 0.11 0.03 0.04 -0.05 0.18 0.20 -0.28 4 1 -0.02 0.09 0.16 0.02 -0.07 -0.12 0.06 -0.29 -0.48 5 1 0.02 0.09 -0.16 0.02 0.07 -0.12 0.06 0.29 -0.48 6 1 0.07 -0.07 -0.11 0.03 -0.04 -0.05 0.18 -0.20 -0.28 7 6 0.01 -0.05 -0.04 0.01 -0.05 -0.04 0.00 0.01 0.01 8 1 0.03 0.36 0.03 0.03 0.37 0.04 -0.01 -0.08 -0.01 9 1 -0.17 0.19 0.49 -0.17 0.20 0.50 0.04 -0.05 -0.12 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.04 0.04 0.06 -0.05 0.05 0.07 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 -0.01 -0.05 0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 14 1 0.04 0.04 -0.06 -0.05 -0.05 0.07 0.01 0.01 -0.01 15 1 -0.03 0.35 -0.03 0.03 -0.37 0.04 -0.01 0.08 -0.01 16 1 0.17 0.19 -0.49 -0.17 -0.20 0.50 0.04 0.05 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 405.96608 497.96182 766.45530 X 0.99975 -0.00007 -0.02225 Y 0.00007 1.00000 -0.00001 Z 0.02225 0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17394 0.11301 Rotational constants (GHZ): 4.44555 3.62426 2.35466 1 imaginary frequencies ignored. Zero-point vibrational energy 398740.0 (Joules/Mol) 95.30115 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.53 409.27 466.82 614.28 685.45 (Kelvin) 816.48 962.30 1051.37 1136.01 1248.74 1289.78 1390.64 1503.88 1568.76 1579.76 1605.67 1648.75 1692.48 1692.86 1745.72 1771.02 1942.20 1995.69 2016.31 2069.95 2298.39 2349.72 2351.11 2432.20 2481.65 2498.23 4770.50 4775.69 4781.88 4793.63 4798.07 4817.18 4885.47 4903.85 4904.78 4928.59 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157560 Thermal correction to Enthalpy= 0.158504 Thermal correction to Gibbs Free Energy= 0.122932 Sum of electronic and zero-point Energies= -231.451337 Sum of electronic and thermal Energies= -231.445648 Sum of electronic and thermal Enthalpies= -231.444704 Sum of electronic and thermal Free Energies= -231.480277 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.870 21.702 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.093 15.741 9.198 Vibration 1 0.624 1.884 2.475 Vibration 2 0.683 1.702 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285393D-56 -56.544556 -130.198652 Total V=0 0.204923D+14 13.311590 30.651068 Vib (Bot) 0.692969D-69 -69.159286 -159.245142 Vib (Bot) 1 0.121185D+01 0.083450 0.192151 Vib (Bot) 2 0.674282D+00 -0.171158 -0.394106 Vib (Bot) 3 0.577820D+00 -0.238208 -0.548493 Vib (Bot) 4 0.409073D+00 -0.388199 -0.893862 Vib (Bot) 5 0.352132D+00 -0.453294 -1.043748 Vib (Bot) 6 0.271883D+00 -0.565617 -1.302382 Vib (V=0) 0.497576D+01 0.696860 1.604579 Vib (V=0) 1 0.181095D+01 0.257906 0.593852 Vib (V=0) 2 0.133944D+01 0.126923 0.292250 Vib (V=0) 3 0.126412D+01 0.101787 0.234374 Vib (V=0) 4 0.114602D+01 0.059192 0.136294 Vib (V=0) 5 0.111155D+01 0.045930 0.105758 Vib (V=0) 6 0.106914D+01 0.029035 0.066855 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140907D+06 5.148933 11.855856 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006434 -0.000018854 -0.000004133 2 6 0.000012867 0.000017938 0.000015292 3 1 -0.000005489 -0.000000401 0.000000217 4 1 -0.000004133 -0.000001172 -0.000002664 5 1 -0.000003104 -0.000001368 -0.000004135 6 1 -0.000015314 -0.000008461 -0.000004735 7 6 -0.000002086 -0.000006446 0.000007373 8 1 0.000005135 -0.000002241 0.000002421 9 1 0.000002165 -0.000000752 0.000002709 10 6 -0.000000219 0.000020942 -0.000009818 11 1 0.000000878 -0.000000036 0.000000310 12 6 0.000017138 -0.000016778 -0.000007638 13 6 -0.000028589 0.000013865 -0.000009059 14 1 0.000003333 0.000000657 0.000002444 15 1 0.000021278 0.000002941 0.000008295 16 1 0.000002573 0.000000165 0.000003123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028589 RMS 0.000009708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019663 RMS 0.000006518 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 --- -0.05660 0.00677 0.01976 0.02117 0.02277 Eigenvalues --- 0.02296 0.02547 0.02739 0.02752 0.02952 Eigenvalues --- 0.03028 0.03219 0.03401 0.04248 0.10407 Eigenvalues --- 0.11114 0.12157 0.12709 0.12802 0.12960 Eigenvalues --- 0.13636 0.14353 0.16053 0.17439 0.18567 Eigenvalues --- 0.21114 0.24135 0.26585 0.37834 0.38571 Eigenvalues --- 0.38616 0.39331 0.39563 0.39737 0.40495 Eigenvalues --- 0.40645 0.40919 0.45034 0.46995 0.54479 Eigenvalues --- 0.59063 0.593931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15234 -0.00941 -0.00969 0.43105 0.22595 R6 R7 R8 R9 R10 1 0.05002 -0.00970 -0.00941 0.43102 0.22581 R11 R12 R13 R14 R15 1 0.05012 0.11160 0.11371 0.11377 0.11155 R16 R17 R18 R19 R20 1 -0.01814 -0.00950 -0.12136 0.00053 0.13499 R21 R22 R23 R24 A1 1 -0.12136 0.00053 -0.01812 -0.00950 0.06436 A2 A3 A4 A5 A6 1 0.05760 0.00832 0.05758 0.06434 0.00829 A7 A8 A9 A10 A11 1 0.00979 0.05176 0.04396 0.00390 0.02372 A12 A13 A14 A15 A16 1 -0.02948 0.02372 -0.02948 0.00390 0.05173 A17 A18 D1 D2 D3 1 0.04394 0.00977 -0.32032 0.00001 -0.00002 D4 D5 D6 D7 D8 1 0.32031 -0.09804 -0.11126 0.18098 0.16776 D9 D10 D11 D12 D13 1 0.00003 0.00889 -0.00882 0.00003 0.11128 D14 D15 D16 1 -0.16776 0.09806 -0.18098 Angle between quadratic step and forces= 53.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015475 RMS(Int)= 0.00000002 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 2.60000 0.00002 0.00000 0.00004 0.00004 2.60004 R2 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R3 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R4 4.17533 0.00000 0.00000 0.00014 0.00014 4.17547 R5 5.04885 0.00000 0.00000 0.00022 0.00022 5.04907 R6 4.50790 0.00000 0.00000 0.00019 0.00019 4.50808 R7 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 R8 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R9 4.17530 0.00000 0.00000 0.00017 0.00017 4.17547 R10 5.04829 0.00002 0.00000 0.00078 0.00078 5.04907 R11 4.50810 -0.00001 0.00000 -0.00001 -0.00001 4.50808 R12 4.67442 0.00001 0.00000 0.00025 0.00025 4.67467 R13 4.69542 0.00001 0.00000 0.00016 0.00016 4.69558 R14 4.69547 0.00000 0.00000 0.00011 0.00011 4.69558 R15 4.67407 0.00001 0.00000 0.00060 0.00060 4.67467 R16 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 R17 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R18 2.58893 0.00001 0.00000 0.00002 0.00002 2.58895 R19 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R20 2.63516 -0.00001 0.00000 -0.00004 -0.00004 2.63512 R21 2.58891 0.00002 0.00000 0.00004 0.00004 2.58895 R22 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R23 2.03011 -0.00001 0.00000 0.00000 0.00000 2.03011 R24 2.02349 0.00000 0.00000 0.00001 0.00001 2.02349 A1 2.09013 0.00000 0.00000 -0.00002 -0.00002 2.09010 A2 2.09397 0.00000 0.00000 0.00001 0.00001 2.09397 A3 2.01004 0.00000 0.00000 0.00000 0.00000 2.01004 A4 2.09401 0.00000 0.00000 -0.00003 -0.00003 2.09397 A5 2.09018 -0.00001 0.00000 -0.00008 -0.00008 2.09010 A6 2.01004 0.00000 0.00000 0.00000 0.00000 2.01004 A7 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A8 2.09375 0.00000 0.00000 -0.00002 -0.00002 2.09373 A9 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A10 2.07548 0.00000 0.00000 -0.00001 -0.00001 2.07547 A11 2.12006 0.00001 0.00000 0.00003 0.00003 2.12008 A12 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A13 2.12006 0.00000 0.00000 0.00002 0.00002 2.12008 A14 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A15 2.07548 0.00000 0.00000 -0.00001 -0.00001 2.07547 A16 2.09381 -0.00001 0.00000 -0.00008 -0.00008 2.09373 A17 2.10880 0.00000 0.00000 -0.00003 -0.00003 2.10877 A18 2.00108 0.00000 0.00000 -0.00002 -0.00002 2.00107 D1 -2.67978 0.00001 0.00000 0.00012 0.00012 -2.67966 D2 0.00015 -0.00001 0.00000 -0.00015 -0.00015 0.00000 D3 -0.00008 0.00001 0.00000 0.00008 0.00008 0.00000 D4 2.67985 -0.00001 0.00000 -0.00018 -0.00018 2.67966 D5 0.09268 0.00000 0.00000 0.00001 0.00001 0.09269 D6 2.99957 0.00001 0.00000 0.00015 0.00015 2.99972 D7 2.79403 0.00000 0.00000 -0.00005 -0.00005 2.79398 D8 -0.58226 0.00000 0.00000 0.00009 0.00009 -0.58217 D9 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D10 -2.90825 0.00000 0.00000 -0.00024 -0.00024 -2.90849 D11 2.90848 0.00000 0.00000 0.00001 0.00001 2.90849 D12 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D13 -2.99940 -0.00001 0.00000 -0.00033 -0.00033 -2.99972 D14 0.58216 0.00001 0.00000 0.00002 0.00002 0.58217 D15 -0.09248 -0.00001 0.00000 -0.00021 -0.00021 -0.09269 D16 -2.79411 0.00001 0.00000 0.00013 0.00013 -2.79398 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.845833D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0738 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0708 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2095 -DE/DX = 0.0 ! ! R5 R(1,8) 2.6717 -DE/DX = 0.0 ! ! R6 R(1,9) 2.3855 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0708 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0738 -DE/DX = 0.0 ! ! R9 R(2,13) 2.2095 -DE/DX = 0.0 ! ! R10 R(2,15) 2.6714 -DE/DX = 0.0 ! ! R11 R(2,16) 2.3856 -DE/DX = 0.0 ! ! R12 R(3,7) 2.4736 -DE/DX = 0.0 ! ! R13 R(4,7) 2.4847 -DE/DX = 0.0 ! ! R14 R(5,13) 2.4847 -DE/DX = 0.0 ! ! R15 R(6,13) 2.4734 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0743 -DE/DX = 0.0 ! ! R17 R(7,9) 1.0708 -DE/DX = 0.0 ! ! R18 R(7,10) 1.37 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0745 -DE/DX = 0.0 ! ! R20 R(10,12) 1.3945 -DE/DX = 0.0 ! ! R21 R(12,13) 1.37 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0745 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7555 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9754 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.1669 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9778 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7585 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.167 -DE/DX = 0.0 ! ! A7 A(8,7,9) 114.6528 -DE/DX = 0.0 ! ! A8 A(8,7,10) 119.9629 -DE/DX = 0.0 ! ! A9 A(9,7,10) 120.8241 -DE/DX = 0.0 ! ! A10 A(7,10,11) 118.9163 -DE/DX = 0.0 ! ! A11 A(7,10,12) 121.4703 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.2733 -DE/DX = 0.0 ! ! A13 A(10,12,13) 121.4705 -DE/DX = 0.0 ! ! A14 A(10,12,14) 118.2733 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.9164 -DE/DX = 0.0 ! ! A16 A(12,13,15) 119.9668 -DE/DX = 0.0 ! ! A17 A(12,13,16) 120.8255 -DE/DX = 0.0 ! ! A18 A(15,13,16) 114.6537 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -153.5402 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0086 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0048 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 153.544 -DE/DX = 0.0 ! ! D5 D(8,7,10,11) 5.3099 -DE/DX = 0.0 ! ! D6 D(8,7,10,12) 171.8627 -DE/DX = 0.0 ! ! D7 D(9,7,10,11) 160.0859 -DE/DX = 0.0 ! ! D8 D(9,7,10,12) -33.3613 -DE/DX = 0.0 ! ! D9 D(7,10,12,13) 0.0071 -DE/DX = 0.0 ! ! D10 D(7,10,12,14) -166.6305 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 166.6434 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 0.0058 -DE/DX = 0.0 ! ! D13 D(10,12,13,15) -171.8527 -DE/DX = 0.0 ! ! D14 D(10,12,13,16) 33.3551 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -5.2986 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) -160.0908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|25-Oct-2012|0||#N GEOM=ALLCHE CK GUESS=READ SCRF=CHECK GENCHK RHF/3-21G FREQ||Title Card Required||0 ,1|C,-1.436535446,-0.863474113,-0.2386134746|C,-1.6009412745,0.5024625 134,-0.2253554496|H,-1.8770393515,-1.4608024912,0.5373456674|H,-1.2676 538318,-1.3730394078,-1.1651241476|H,-1.5598468432,1.055224031,-1.1415 227043|H,-2.168677515,0.9633247307,0.5609280199|C,0.5936854671,-1.3559 785826,0.4807498912|H,0.650466757,-2.421608183,0.3570481635|H,0.247513 0339,-1.0357491764,1.4421013713|C,1.3678150469,-0.5347766768,-0.295944 0878|H,1.9601427445,-0.9684585406,-1.0805153648|C,1.2011192541,0.84962 52714,-0.2824472477|C,0.2561001121,1.4485435821,0.5081912255|H,1.67168 75983,1.4264927883,-1.0572215985|H,0.0578645484,2.4993377698,0.4050692 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In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 25 17:01:58 2012.