Entering Link 1 = C:\G03W\l1.exe PID= 344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2011 ****************************************** %chk=H:\Comp Labs\Project 3\anti2dftfreq.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------ # freq b3lyp/6-31g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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; 1/10=4,30=1/3; 99//99; --------------- Anti 2 freq DFT --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 1 B6 4 A5 6 D4 0 H 7 B7 1 A6 4 D5 0 C 4 B8 1 A7 7 D6 0 H 9 B9 4 A8 1 D7 0 C 7 B10 1 A9 4 D8 0 H 11 B11 7 A10 1 D9 0 H 11 B12 7 A11 1 D10 0 C 9 B13 4 A12 1 D11 0 H 14 B14 9 A13 4 D12 0 H 14 B15 9 A14 4 D13 0 Variables: B1 1.09852 B2 1.10025 B3 1.55496 B4 1.10025 B5 1.09852 B6 1.5074 B7 1.09168 B8 1.50739 B9 1.09168 B10 1.33822 B11 1.08598 B12 1.08781 B13 1.33822 B14 1.08598 B15 1.08781 A1 106.7263 A2 109.44938 A3 108.08106 A4 109.4493 A5 112.64033 A6 115.5563 A7 112.64038 A8 115.55585 A9 125.20579 A10 122.01078 A11 121.70442 A12 125.20606 A13 122.01091 A14 121.7044 D1 116.73083 D2 64.13662 D3 -179.99119 D4 57.51539 D5 -60.51237 D6 -179.99314 D7 60.51326 D8 118.80518 D9 -179.60434 D10 0.64811 D11 -118.80677 D12 179.60784 D13 -0.64621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0985 calculate D2E/DX2 analytically ! ! B2 1.1002 calculate D2E/DX2 analytically ! ! B3 1.555 calculate D2E/DX2 analytically ! ! B4 1.1003 calculate D2E/DX2 analytically ! ! B5 1.0985 calculate D2E/DX2 analytically ! ! B6 1.5074 calculate D2E/DX2 analytically ! ! B7 1.0917 calculate D2E/DX2 analytically ! ! B8 1.5074 calculate D2E/DX2 analytically ! ! B9 1.0917 calculate D2E/DX2 analytically ! ! B10 1.3382 calculate D2E/DX2 analytically ! ! B11 1.086 calculate D2E/DX2 analytically ! ! B12 1.0878 calculate D2E/DX2 analytically ! ! B13 1.3382 calculate D2E/DX2 analytically ! ! B14 1.086 calculate D2E/DX2 analytically ! ! B15 1.0878 calculate D2E/DX2 analytically ! ! A1 106.7263 calculate D2E/DX2 analytically ! ! A2 109.4494 calculate D2E/DX2 analytically ! ! A3 108.0811 calculate D2E/DX2 analytically ! ! A4 109.4493 calculate D2E/DX2 analytically ! ! A5 112.6403 calculate D2E/DX2 analytically ! ! A6 115.5563 calculate D2E/DX2 analytically ! ! A7 112.6404 calculate D2E/DX2 analytically ! ! A8 115.5559 calculate D2E/DX2 analytically ! ! A9 125.2058 calculate D2E/DX2 analytically ! ! A10 122.0108 calculate D2E/DX2 analytically ! ! A11 121.7044 calculate D2E/DX2 analytically ! ! A12 125.2061 calculate D2E/DX2 analytically ! ! A13 122.0109 calculate D2E/DX2 analytically ! ! A14 121.7044 calculate D2E/DX2 analytically ! ! D1 116.7308 calculate D2E/DX2 analytically ! ! D2 64.1366 calculate D2E/DX2 analytically ! ! D3 -179.9912 calculate D2E/DX2 analytically ! ! D4 57.5154 calculate D2E/DX2 analytically ! ! D5 -60.5124 calculate D2E/DX2 analytically ! ! D6 -179.9931 calculate D2E/DX2 analytically ! ! D7 60.5133 calculate D2E/DX2 analytically ! ! D8 118.8052 calculate D2E/DX2 analytically ! ! D9 -179.6043 calculate D2E/DX2 analytically ! ! D10 0.6481 calculate D2E/DX2 analytically ! ! D11 -118.8068 calculate D2E/DX2 analytically ! ! D12 179.6078 calculate D2E/DX2 analytically ! ! D13 -0.6462 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.098525 3 1 0 1.053696 0.000000 -0.316651 4 6 0 -0.659510 -1.309533 -0.517762 5 1 0 -1.713249 -1.309466 -0.201243 6 1 0 -0.659367 -1.309603 -1.616286 7 6 0 -0.689992 1.238755 -0.511515 8 1 0 -0.701279 1.357462 -1.596660 9 6 0 0.030378 -2.548285 -0.006117 10 1 0 0.041533 -2.666938 1.079034 11 6 0 -1.281186 2.164113 0.253363 12 1 0 -1.769807 3.035827 -0.171753 13 1 0 -1.294751 2.085464 1.338242 14 6 0 0.621587 -3.473725 -0.770887 15 1 0 1.110083 -4.345465 -0.345678 16 1 0 0.635270 -3.395133 -1.855769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098525 0.000000 3 H 1.100247 1.764370 0.000000 4 C 1.554962 2.182249 2.165732 0.000000 5 H 2.165739 2.517801 3.063333 1.100251 0.000000 6 H 2.182248 3.085454 2.517677 1.098524 1.764374 7 C 1.507399 2.145421 2.147775 2.548478 2.763468 8 H 2.209936 3.098147 2.561457 2.877261 3.175497 9 C 2.548473 2.777573 2.763579 1.507392 2.147785 10 H 2.877255 2.667333 3.175684 2.209924 2.561464 11 C 2.527650 2.653134 3.234189 3.612109 3.529745 12 H 3.518233 3.736585 4.148423 4.498293 4.345762 13 H 2.795789 2.466375 3.550076 3.921006 3.751094 14 C 3.612119 3.993474 3.529846 2.527649 3.234188 15 H 4.498315 4.711801 4.345927 3.518231 4.148415 16 H 3.921017 4.545146 3.751119 2.795791 3.550071 6 7 8 9 10 6 H 0.000000 7 C 2.777695 0.000000 8 H 2.667467 1.091676 0.000000 9 C 2.145396 3.887934 4.280188 0.000000 10 H 3.098123 4.280118 4.889469 1.091676 0.000000 11 C 3.993614 1.338221 2.099895 4.898390 5.076453 12 H 4.711955 2.123889 2.447247 5.869447 6.112851 13 H 4.545265 2.122322 3.081533 5.003489 4.943498 14 C 2.653105 4.898467 5.076637 1.338223 2.099899 15 H 3.736556 5.869521 6.113049 2.123893 2.447255 16 H 2.466348 5.003625 4.943750 2.122323 3.081535 11 12 13 14 15 11 C 0.000000 12 H 1.085983 0.000000 13 H 1.087811 1.846335 0.000000 14 C 6.037785 6.960747 6.247028 0.000000 15 H 6.960720 7.925117 7.069347 1.085984 0.000000 16 H 6.247116 7.069481 6.630508 1.087811 1.846334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563493 0.214274 0.490966 2 1 0 0.675527 1.306755 0.464692 3 1 0 0.245113 -0.046943 1.511233 4 6 0 -0.563496 -0.214393 -0.490893 5 1 0 -0.245054 0.046683 -1.511180 6 1 0 -0.675636 -1.306860 -0.464502 7 6 0 1.884174 -0.442962 0.180976 8 1 0 1.890174 -1.533576 0.228751 9 6 0 -1.884132 0.442966 -0.181006 10 1 0 -1.890044 1.533575 -0.228894 11 6 0 3.008278 0.202890 -0.150838 12 1 0 3.931832 -0.324568 -0.370373 13 1 0 3.047335 1.288308 -0.211468 14 6 0 -3.008308 -0.202770 0.150798 15 1 0 -3.931843 0.324776 0.370203 16 1 0 -3.047452 -1.288179 0.211524 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2211701 1.3272591 1.3069238 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9930451658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 5709079. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.559704395 A.U. after 13 cycles Convg = 0.2289D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 11 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.14D-15 Conv= 1.00D-12. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 62.37 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 -- -10.18546 -10.18544 -10.18322 -10.18312 -10.17255 Alpha occ. eigenvalues -- -10.17255 -0.81135 -0.77187 -0.71271 -0.63346 Alpha occ. eigenvalues -- -0.55830 -0.54957 -0.47721 -0.46110 -0.44231 Alpha occ. eigenvalues -- -0.40365 -0.40282 -0.38154 -0.35140 -0.33865 Alpha occ. eigenvalues -- -0.32996 -0.26066 -0.24746 Alpha virt. eigenvalues -- 0.01855 0.02597 0.10949 0.11310 0.12772 Alpha virt. eigenvalues -- 0.14644 0.15078 0.15755 0.18698 0.18720 Alpha virt. eigenvalues -- 0.19159 0.20511 0.24128 0.29705 0.31278 Alpha virt. eigenvalues -- 0.37513 0.37801 0.51111 0.53618 0.54641 Alpha virt. eigenvalues -- 0.55114 0.56898 0.59167 0.62530 0.62966 Alpha virt. eigenvalues -- 0.66085 0.67257 0.70885 0.71122 0.71903 Alpha virt. eigenvalues -- 0.76219 0.79258 0.81435 0.85461 0.87026 Alpha virt. eigenvalues -- 0.90302 0.90669 0.94144 0.95229 0.96391 Alpha virt. eigenvalues -- 0.96972 0.99074 1.00341 1.03518 1.14080 Alpha virt. eigenvalues -- 1.22037 1.23457 1.36520 1.37182 1.41500 Alpha virt. eigenvalues -- 1.61960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139050 0.374516 0.366612 0.303376 -0.046755 -0.041863 2 H 0.374516 0.608854 -0.036554 -0.041868 -0.004789 0.005278 3 H 0.366612 -0.036554 0.606932 -0.046751 0.006208 -0.004792 4 C 0.303376 -0.041868 -0.046751 5.139047 0.366614 0.374513 5 H -0.046755 -0.004789 0.006208 0.366614 0.606927 -0.036553 6 H -0.041863 0.005278 -0.004792 0.374513 -0.036553 0.608858 7 C 0.346893 -0.044671 -0.036525 -0.043410 0.000636 -0.001587 8 H -0.053856 0.005021 -0.002136 -0.002137 -0.000237 0.003891 9 C -0.043410 -0.001587 0.000636 0.346899 -0.036523 -0.044673 10 H -0.002138 0.003892 -0.000237 -0.053858 -0.002136 0.005021 11 C -0.038238 -0.005177 0.000853 -0.001159 0.001681 0.000086 12 H 0.004761 0.000114 -0.000208 -0.000107 -0.000053 0.000008 13 H -0.011379 0.006152 0.000182 0.000190 0.000071 0.000016 14 C -0.001158 0.000086 0.001681 -0.038238 0.000853 -0.005177 15 H -0.000107 0.000008 -0.000053 0.004761 -0.000208 0.000114 16 H 0.000190 0.000016 0.000071 -0.011379 0.000182 0.006153 7 8 9 10 11 12 1 C 0.346893 -0.053856 -0.043410 -0.002138 -0.038238 0.004761 2 H -0.044671 0.005021 -0.001587 0.003892 -0.005177 0.000114 3 H -0.036525 -0.002136 0.000636 -0.000237 0.000853 -0.000208 4 C -0.043410 -0.002137 0.346899 -0.053858 -0.001159 -0.000107 5 H 0.000636 -0.000237 -0.036523 -0.002136 0.001681 -0.000053 6 H -0.001587 0.003891 -0.044673 0.005021 0.000086 0.000008 7 C 4.860363 0.370666 0.004857 0.000060 0.648065 -0.026328 8 H 0.370666 0.608988 0.000060 0.000004 -0.045455 -0.007372 9 C 0.004857 0.000060 4.860359 0.370666 -0.000072 0.000002 10 H 0.000060 0.000004 0.370666 0.608988 0.000001 0.000000 11 C 0.648065 -0.045455 -0.000072 0.000001 4.999697 0.365959 12 H -0.026328 -0.007372 0.000002 0.000000 0.365959 0.581267 13 H -0.040180 0.005557 -0.000004 -0.000001 0.374871 -0.041585 14 C -0.000072 0.000001 0.648063 -0.045455 0.000000 0.000000 15 H 0.000002 0.000000 -0.026327 -0.007372 0.000000 0.000000 16 H -0.000004 -0.000001 -0.040180 0.005557 0.000000 0.000000 13 14 15 16 1 C -0.011379 -0.001158 -0.000107 0.000190 2 H 0.006152 0.000086 0.000008 0.000016 3 H 0.000182 0.001681 -0.000053 0.000071 4 C 0.000190 -0.038238 0.004761 -0.011379 5 H 0.000071 0.000853 -0.000208 0.000182 6 H 0.000016 -0.005177 0.000114 0.006153 7 C -0.040180 -0.000072 0.000002 -0.000004 8 H 0.005557 0.000001 0.000000 -0.000001 9 C -0.000004 0.648063 -0.026327 -0.040180 10 H -0.000001 -0.045455 -0.007372 0.005557 11 C 0.374871 0.000000 0.000000 0.000000 12 H -0.041585 0.000000 0.000000 0.000000 13 H 0.585076 0.000000 0.000000 0.000000 14 C 0.000000 4.999700 0.365959 0.374870 15 H 0.000000 0.365959 0.581266 -0.041585 16 H 0.000000 0.374870 -0.041585 0.585076 Mulliken atomic charges: 1 1 C -0.296493 2 H 0.130709 3 H 0.144081 4 C -0.296493 5 H 0.144082 6 H 0.130708 7 C -0.038766 8 H 0.117006 9 C -0.038765 10 H 0.117007 11 C -0.301113 12 H 0.123542 13 H 0.121033 14 C -0.301113 15 H 0.123542 16 H 0.121033 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021704 2 H 0.000000 3 H 0.000000 4 C -0.021703 5 H 0.000000 6 H 0.000000 7 C 0.078241 8 H 0.000000 9 C 0.078241 10 H 0.000000 11 C -0.056538 12 H 0.000000 13 H 0.000000 14 C -0.056537 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.085179 2 H -0.032677 3 H -0.034367 4 C 0.085177 5 H -0.034363 6 H -0.032680 7 C 0.064198 8 H -0.006294 9 C 0.064196 10 H -0.006294 11 C -0.121382 12 H 0.019618 13 H 0.025725 14 C -0.121382 15 H 0.019619 16 H 0.025725 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018135 2 H 0.000000 3 H 0.000000 4 C 0.018134 5 H 0.000000 6 H 0.000000 7 C 0.057905 8 H 0.000000 9 C 0.057902 10 H 0.000000 11 C -0.076038 12 H 0.000000 13 H 0.000000 14 C -0.076038 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 931.2258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5759 YY= -35.9996 ZZ= -40.7610 XY= -0.1832 XZ= -1.1419 YZ= -0.4163 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1304 YY= 2.4459 ZZ= -2.3155 XY= -0.1832 XZ= -1.1419 YZ= -0.4163 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0001 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0010 XZZ= 0.0003 YZZ= -0.0002 YYZ= 0.0001 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.5426 YYYY= -100.9657 ZZZZ= -84.2568 XXXY= -7.5601 XXXZ= -27.8636 YYYX= 1.1505 YYYZ= -1.0210 ZZZX= 0.2695 ZZZY= -0.8128 XXYY= -188.7828 XXZZ= -218.0889 YYZZ= -33.5347 XXYZ= -0.3999 YYXZ= -0.4899 ZZXY= -0.0228 N-N= 2.109930451658D+02 E-N=-9.647255580940D+02 KE= 2.331486936128D+02 Exact polarizability: 92.215 8.313 58.263 -10.561 -2.849 36.644 Approx polarizability: 115.982 19.804 84.793 -18.511 -7.285 49.456 Full mass-weighted force constant matrix: Low frequencies --- -9.2473 -0.0007 -0.0005 0.0003 3.2316 12.9602 Low frequencies --- 71.9614 80.0136 116.8392 Diagonal vibrational polarizability: 1.6044995 1.0310897 4.6457603 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 -- 71.9614 80.0136 116.8323 Red. masses -- 2.7276 2.6330 2.4454 Frc consts -- 0.0083 0.0099 0.0197 IR Inten -- 0.0220 0.1089 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.13 0.01 0.18 -0.06 0.06 0.08 -0.11 2 1 0.03 0.00 0.12 0.12 0.17 -0.15 0.06 0.08 -0.30 3 1 0.05 0.01 0.14 -0.05 0.30 -0.04 0.18 0.25 -0.02 4 6 0.03 0.00 0.13 0.01 0.18 -0.06 -0.06 -0.08 0.11 5 1 0.05 0.01 0.14 -0.05 0.30 -0.04 -0.18 -0.25 0.02 6 1 0.03 0.00 0.12 0.12 0.17 -0.15 -0.06 -0.08 0.30 7 6 0.03 0.00 0.10 -0.05 0.00 0.06 0.03 0.03 -0.13 8 1 0.09 0.01 0.31 -0.18 0.01 0.19 -0.06 0.02 -0.29 9 6 0.03 0.00 0.10 -0.05 0.00 0.06 -0.03 -0.03 0.13 10 1 0.09 0.01 0.31 -0.18 0.01 0.19 0.06 -0.02 0.29 11 6 -0.06 -0.01 -0.22 0.04 -0.18 0.00 0.12 -0.01 0.10 12 1 -0.07 -0.01 -0.26 -0.02 -0.32 0.10 0.10 -0.06 0.12 13 1 -0.12 -0.02 -0.44 0.18 -0.19 -0.13 0.22 -0.01 0.27 14 6 -0.06 -0.01 -0.22 0.04 -0.18 0.00 -0.12 0.01 -0.10 15 1 -0.07 -0.01 -0.26 -0.02 -0.32 0.10 -0.10 0.06 -0.12 16 1 -0.12 -0.02 -0.44 0.18 -0.19 -0.13 -0.22 0.01 -0.27 4 5 6 A A A Frequencies -- 224.2905 354.8868 402.4987 Red. masses -- 1.7810 2.5506 1.9799 Frc consts -- 0.0528 0.1893 0.1890 IR Inten -- 0.1770 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.13 0.07 -0.08 0.00 -0.06 0.04 0.08 2 1 0.03 0.05 0.20 0.06 -0.08 0.16 -0.23 0.06 0.23 3 1 0.10 -0.04 0.13 0.11 -0.22 -0.02 -0.09 -0.17 0.01 4 6 0.02 0.05 0.13 -0.07 0.08 0.00 0.06 -0.04 -0.08 5 1 0.10 -0.04 0.13 -0.11 0.22 0.02 0.09 0.17 -0.01 6 1 0.03 0.05 0.20 -0.06 0.08 -0.16 0.23 -0.06 -0.23 7 6 -0.04 0.01 -0.10 0.17 0.00 0.04 -0.03 0.15 0.01 8 1 -0.17 0.00 -0.41 0.30 0.01 0.28 -0.12 0.14 -0.10 9 6 -0.04 0.01 -0.10 -0.17 0.00 -0.04 0.03 -0.15 -0.01 10 1 -0.17 0.00 -0.41 -0.30 -0.01 -0.28 0.12 -0.14 0.10 11 6 0.01 -0.05 -0.03 0.17 0.00 -0.02 0.08 -0.05 -0.03 12 1 -0.08 -0.12 -0.26 0.21 0.00 0.18 -0.08 -0.30 -0.13 13 1 0.17 -0.04 0.27 0.12 -0.01 -0.27 0.38 -0.06 0.02 14 6 0.01 -0.05 -0.03 -0.17 0.00 0.02 -0.08 0.05 0.03 15 1 -0.08 -0.12 -0.26 -0.21 0.00 -0.18 0.08 0.30 0.13 16 1 0.17 -0.04 0.27 -0.12 0.01 0.27 -0.38 0.06 -0.02 7 8 9 A A A Frequencies -- 471.3722 632.7337 679.9358 Red. masses -- 1.9498 1.5447 1.4720 Frc consts -- 0.2553 0.3644 0.4010 IR Inten -- 2.6658 0.0000 25.0100 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.01 -0.03 -0.01 -0.04 0.03 0.03 0.05 2 1 0.29 0.04 -0.19 -0.11 0.00 0.11 0.06 0.03 0.19 3 1 0.06 0.28 0.03 0.08 -0.19 -0.05 0.17 -0.12 0.05 4 6 0.10 0.06 -0.01 0.03 0.01 0.04 0.03 0.03 0.05 5 1 0.06 0.28 0.03 -0.08 0.19 0.05 0.17 -0.12 0.05 6 1 0.29 0.04 -0.19 0.11 0.00 -0.11 0.06 0.03 0.19 7 6 0.00 -0.13 0.00 -0.08 0.04 -0.11 -0.04 -0.02 -0.12 8 1 -0.03 -0.13 -0.09 -0.03 0.05 0.22 0.01 -0.01 0.20 9 6 0.00 -0.13 0.00 0.08 -0.04 0.11 -0.04 -0.02 -0.12 10 1 -0.03 -0.13 -0.09 0.03 -0.05 -0.22 0.01 -0.01 0.20 11 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 12 1 -0.01 0.25 -0.12 0.05 -0.06 0.50 0.13 0.06 0.48 13 1 -0.33 0.05 0.18 -0.05 -0.03 -0.31 -0.14 -0.02 -0.28 14 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 15 1 -0.01 0.25 -0.12 -0.05 0.06 -0.50 0.13 0.06 0.48 16 1 -0.33 0.05 0.18 0.05 0.03 0.31 -0.14 -0.02 -0.28 10 11 12 A A A Frequencies -- 806.5547 946.5899 956.0427 Red. masses -- 1.2216 2.3247 1.5484 Frc consts -- 0.4682 1.2273 0.8339 IR Inten -- 5.0048 0.4918 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.06 0.16 -0.08 -0.04 0.01 -0.11 -0.06 2 1 0.05 0.06 0.45 0.17 -0.08 -0.06 0.18 -0.13 -0.18 3 1 -0.16 -0.41 -0.23 0.19 -0.07 -0.04 0.00 0.07 -0.02 4 6 0.04 0.05 -0.06 0.16 -0.08 -0.04 -0.01 0.11 0.07 5 1 -0.16 -0.41 -0.23 0.19 -0.07 -0.04 0.00 -0.07 0.02 6 1 0.05 0.06 0.45 0.17 -0.08 -0.06 -0.18 0.13 0.18 7 6 0.00 -0.01 0.04 -0.07 0.08 0.02 -0.02 0.03 0.03 8 1 -0.09 -0.01 0.00 0.04 0.08 -0.01 0.22 0.03 -0.06 9 6 0.00 -0.01 0.04 -0.07 0.08 0.02 0.02 -0.03 -0.03 10 1 -0.09 -0.01 0.00 0.04 0.08 -0.01 -0.22 -0.03 0.06 11 6 -0.02 -0.01 0.00 -0.11 0.04 0.03 -0.05 0.05 0.02 12 1 -0.01 0.05 -0.11 -0.34 -0.38 0.10 -0.29 -0.34 -0.05 13 1 -0.10 -0.01 0.05 0.29 0.01 -0.05 0.35 0.02 -0.11 14 6 -0.02 -0.01 0.00 -0.11 0.04 0.03 0.05 -0.05 -0.02 15 1 -0.01 0.05 -0.11 -0.34 -0.38 0.10 0.29 0.34 0.05 16 1 -0.10 -0.01 0.05 0.29 0.01 -0.05 -0.35 -0.02 0.11 13 14 15 A A A Frequencies -- 975.2153 977.2866 1016.3076 Red. masses -- 1.3189 1.3376 1.8284 Frc consts -- 0.7390 0.7527 1.1127 IR Inten -- 0.0000 103.5997 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.16 0.03 -0.05 2 1 -0.04 0.02 0.05 0.00 0.00 0.01 0.04 0.05 0.21 3 1 0.06 -0.06 -0.02 -0.02 -0.01 -0.01 0.36 -0.28 -0.06 4 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.16 -0.03 0.05 5 1 -0.06 0.06 0.02 -0.02 -0.01 -0.01 -0.36 0.28 0.06 6 1 0.04 -0.02 -0.05 0.00 0.00 0.01 -0.04 -0.05 -0.21 7 6 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.03 0.04 0.04 8 1 -0.06 0.00 -0.01 0.01 0.00 0.04 -0.12 0.06 0.27 9 6 0.01 0.00 0.02 0.01 0.00 0.03 0.03 -0.04 -0.04 10 1 0.06 0.00 0.01 0.01 0.00 0.04 0.12 -0.06 -0.27 11 6 0.03 0.00 0.11 -0.03 -0.01 -0.11 -0.06 -0.01 0.00 12 1 -0.10 0.02 -0.47 0.12 0.03 0.44 -0.11 -0.05 -0.12 13 1 -0.18 -0.03 -0.46 0.13 0.02 0.51 0.01 0.00 0.28 14 6 -0.03 0.00 -0.11 -0.03 -0.01 -0.11 0.06 0.01 0.00 15 1 0.10 -0.02 0.47 0.12 0.03 0.44 0.11 0.05 0.12 16 1 0.18 0.03 0.46 0.13 0.02 0.51 -0.01 0.00 -0.28 16 17 18 A A A Frequencies -- 1035.6783 1047.1192 1056.7135 Red. masses -- 2.3705 1.1055 1.4081 Frc consts -- 1.4981 0.7142 0.9264 IR Inten -- 0.0000 19.6929 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.05 0.20 -0.01 0.00 0.00 0.02 0.00 -0.08 2 1 0.33 0.03 0.04 0.06 -0.01 0.03 -0.04 0.00 0.08 3 1 0.08 0.20 0.21 -0.10 0.04 -0.01 0.07 -0.12 -0.08 4 6 -0.14 -0.05 -0.20 -0.01 0.00 0.00 -0.02 0.00 0.08 5 1 -0.08 -0.20 -0.21 -0.10 0.04 -0.01 -0.07 0.12 0.08 6 1 -0.33 -0.03 -0.04 0.06 -0.01 0.03 0.04 0.00 -0.08 7 6 -0.02 0.00 -0.02 0.02 -0.01 0.06 0.02 0.02 0.10 8 1 0.00 0.00 -0.25 -0.08 -0.03 -0.55 -0.22 -0.01 -0.55 9 6 0.02 0.00 0.02 0.02 -0.01 0.06 -0.02 -0.02 -0.10 10 1 0.00 0.00 0.25 -0.08 -0.03 -0.55 0.22 0.01 0.55 11 6 -0.03 0.02 0.02 0.00 0.01 -0.02 -0.01 -0.01 -0.02 12 1 -0.05 -0.12 0.26 0.05 -0.02 0.27 0.06 0.02 0.21 13 1 0.05 0.00 -0.30 -0.02 -0.01 -0.30 -0.10 -0.02 -0.20 14 6 0.03 -0.03 -0.02 0.00 0.01 -0.02 0.01 0.01 0.02 15 1 0.05 0.12 -0.26 0.05 -0.02 0.27 -0.06 -0.02 -0.21 16 1 -0.06 0.00 0.30 -0.02 -0.01 -0.30 0.10 0.02 0.20 19 20 21 A A A Frequencies -- 1088.0064 1221.1988 1264.4824 Red. masses -- 1.3312 2.1165 1.4090 Frc consts -- 0.9284 1.8597 1.3273 IR Inten -- 9.9244 0.0000 1.2321 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.02 -0.02 0.15 -0.03 -0.03 0.06 -0.03 2 1 -0.29 0.00 -0.12 -0.22 0.17 0.25 -0.39 0.10 0.03 3 1 0.29 -0.06 0.05 -0.05 -0.16 -0.11 0.47 -0.12 0.08 4 6 0.06 -0.03 -0.02 0.02 -0.15 0.03 -0.03 0.06 -0.03 5 1 0.29 -0.06 0.05 0.05 0.16 0.11 0.47 -0.12 0.08 6 1 -0.29 0.00 -0.12 0.22 -0.17 -0.25 -0.39 0.10 0.03 7 6 -0.02 0.07 0.03 0.06 -0.13 -0.01 0.05 -0.08 0.02 8 1 -0.38 0.07 -0.05 0.27 -0.13 -0.07 0.07 -0.08 -0.07 9 6 -0.02 0.07 0.03 -0.06 0.13 0.01 0.05 -0.08 0.02 10 1 -0.38 0.07 -0.05 -0.27 0.13 0.07 0.07 -0.08 -0.07 11 6 0.01 -0.05 -0.01 -0.05 0.06 0.01 -0.04 0.03 0.01 12 1 0.14 0.19 -0.01 -0.19 -0.22 0.06 -0.13 -0.14 0.01 13 1 -0.30 -0.04 0.03 0.27 0.03 -0.07 0.14 0.02 -0.02 14 6 0.01 -0.05 -0.01 0.05 -0.06 -0.01 -0.04 0.03 0.01 15 1 0.14 0.19 -0.01 0.19 0.22 -0.06 -0.13 -0.14 0.01 16 1 -0.30 -0.04 0.03 -0.27 -0.03 0.07 0.14 0.02 -0.02 22 23 24 A A A Frequencies -- 1321.6361 1333.1654 1358.3516 Red. masses -- 1.2774 1.1041 1.2570 Frc consts -- 1.3146 1.1562 1.3665 IR Inten -- 1.3075 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.04 0.03 0.03 -0.04 0.02 0.03 -0.01 2 1 0.47 -0.06 0.13 0.38 -0.01 0.17 0.08 0.02 0.08 3 1 0.43 -0.03 0.11 -0.48 -0.04 -0.21 -0.14 -0.02 -0.08 4 6 -0.08 -0.01 -0.04 -0.03 -0.03 0.04 -0.02 -0.03 0.01 5 1 0.43 -0.03 0.11 0.48 0.04 0.21 0.14 0.02 0.08 6 1 0.47 -0.06 0.13 -0.38 0.01 -0.17 -0.08 -0.02 -0.08 7 6 -0.02 0.04 0.03 -0.02 0.00 -0.01 -0.01 0.06 0.00 8 1 0.16 0.03 -0.06 -0.16 0.00 0.07 0.58 0.07 -0.15 9 6 -0.02 0.04 0.03 0.02 0.00 0.01 0.01 -0.06 0.00 10 1 0.16 0.03 -0.06 0.16 0.00 -0.07 -0.58 -0.07 0.15 11 6 0.01 -0.03 0.00 0.02 0.02 -0.01 -0.02 -0.07 0.01 12 1 0.05 0.07 -0.06 0.05 0.06 -0.01 0.01 -0.01 0.00 13 1 -0.07 -0.02 0.05 0.08 0.02 -0.02 -0.28 -0.06 0.08 14 6 0.01 -0.03 0.00 -0.02 -0.02 0.01 0.02 0.07 -0.01 15 1 0.05 0.07 -0.06 -0.05 -0.06 0.01 -0.01 0.01 0.00 16 1 -0.07 -0.02 0.05 -0.08 -0.02 0.02 0.28 0.06 -0.08 25 26 27 A A A Frequencies -- 1361.1871 1390.0473 1493.8293 Red. masses -- 1.2238 1.3273 1.1765 Frc consts -- 1.3360 1.5111 1.5468 IR Inten -- 1.4751 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.11 -0.03 0.02 0.02 0.01 0.01 2 1 -0.20 0.05 -0.02 -0.49 0.02 -0.25 -0.07 0.00 -0.14 3 1 -0.07 0.01 -0.03 -0.39 -0.02 -0.14 0.04 -0.14 -0.03 4 6 0.02 0.02 0.01 -0.11 0.03 -0.02 -0.02 -0.01 -0.01 5 1 -0.07 0.01 -0.03 0.39 0.02 0.14 -0.04 0.14 0.03 6 1 -0.20 0.05 -0.02 0.49 -0.02 0.25 0.07 0.00 0.14 7 6 0.01 0.05 -0.01 0.01 0.00 -0.01 -0.08 -0.01 0.02 8 1 0.56 0.06 -0.15 -0.05 0.00 0.00 0.18 -0.02 -0.06 9 6 0.01 0.05 -0.01 -0.01 0.00 0.01 0.08 0.01 -0.02 10 1 0.56 0.06 -0.15 0.05 0.00 0.00 -0.18 0.02 0.06 11 6 -0.03 -0.07 0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 12 1 -0.03 -0.05 0.02 -0.04 -0.07 0.04 0.23 0.42 -0.08 13 1 -0.29 -0.06 0.08 -0.06 0.00 -0.01 0.41 -0.03 -0.11 14 6 -0.03 -0.07 0.01 0.01 0.00 0.00 0.01 0.02 0.00 15 1 -0.03 -0.05 0.02 0.04 0.07 -0.04 -0.23 -0.42 0.08 16 1 -0.29 -0.06 0.08 0.06 0.00 0.01 -0.41 0.03 0.11 28 29 30 A A A Frequencies -- 1497.5064 1528.1855 1541.0509 Red. masses -- 1.1824 1.1004 1.1014 Frc consts -- 1.5622 1.5141 1.5411 IR Inten -- 2.4395 0.0000 8.5282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.03 0.04 0.04 0.02 -0.04 -0.05 2 1 0.08 -0.01 0.07 0.20 -0.01 -0.45 -0.15 0.01 0.47 3 1 -0.02 0.09 0.03 0.02 -0.47 -0.10 0.01 0.48 0.10 4 6 -0.03 -0.01 0.00 0.03 -0.04 -0.04 0.02 -0.04 -0.05 5 1 -0.02 0.09 0.03 -0.02 0.47 0.10 0.01 0.48 0.10 6 1 0.08 -0.01 0.07 -0.20 0.01 0.45 -0.15 0.01 0.47 7 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.20 0.02 0.06 -0.03 0.00 -0.01 0.01 0.00 0.02 9 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 10 1 -0.20 0.02 0.06 0.03 0.00 0.01 0.01 0.00 0.02 11 6 0.02 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 12 1 -0.23 -0.43 0.08 -0.05 -0.10 0.02 0.03 0.05 -0.02 13 1 -0.41 0.03 0.11 -0.09 0.01 0.02 0.06 0.00 -0.01 14 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 -0.23 -0.43 0.08 0.05 0.10 -0.02 0.03 0.05 -0.02 16 1 -0.41 0.03 0.11 0.09 -0.01 -0.02 0.06 0.00 -0.01 31 32 33 A A A Frequencies -- 1724.6753 1728.1457 3017.8190 Red. masses -- 4.3754 4.4502 1.0599 Frc consts -- 7.6680 7.8305 5.6875 IR Inten -- 0.0000 19.4803 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 -0.05 -0.01 0.01 0.01 -0.01 -0.04 2 1 -0.10 0.01 0.02 0.13 -0.02 0.00 0.04 0.33 -0.03 3 1 0.11 -0.04 0.01 -0.08 0.04 0.01 -0.18 -0.16 0.57 4 6 -0.03 -0.01 0.01 -0.05 -0.01 0.01 -0.01 0.01 0.04 5 1 -0.11 0.04 -0.01 -0.07 0.04 0.01 0.18 0.16 -0.57 6 1 0.10 -0.01 -0.02 0.13 -0.02 0.00 -0.04 -0.33 0.03 7 6 -0.26 -0.10 0.08 0.27 0.10 -0.08 0.00 0.00 0.00 8 1 0.24 -0.14 -0.06 -0.25 0.14 0.06 0.00 0.01 0.00 9 6 0.26 0.10 -0.08 0.27 0.10 -0.08 0.00 0.00 0.00 10 1 -0.24 0.14 0.06 -0.25 0.14 0.06 0.00 -0.01 0.00 11 6 0.22 0.12 -0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 12 1 0.02 -0.33 0.00 -0.03 0.32 0.00 0.00 0.00 0.00 13 1 -0.31 0.18 0.08 0.31 -0.18 -0.07 0.00 -0.01 0.00 14 6 -0.22 -0.12 0.07 -0.22 -0.12 0.06 0.00 0.00 0.00 15 1 -0.02 0.33 0.00 -0.03 0.32 0.00 0.00 0.00 0.00 16 1 0.31 -0.18 -0.08 0.31 -0.18 -0.07 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3027.9919 3058.3492 3081.0626 Red. masses -- 1.0598 1.0966 1.1015 Frc consts -- 5.7253 6.0433 6.1607 IR Inten -- 59.1461 0.0000 36.4255 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 0.06 -0.03 -0.01 -0.05 0.03 2 1 0.04 0.39 -0.03 -0.06 -0.62 0.02 0.06 0.57 -0.01 3 1 -0.17 -0.15 0.54 -0.10 -0.07 0.31 0.11 0.08 -0.36 4 6 0.01 -0.02 -0.04 -0.01 -0.06 0.03 -0.01 -0.05 0.03 5 1 -0.17 -0.15 0.54 0.10 0.07 -0.30 0.11 0.08 -0.36 6 1 0.04 0.39 -0.03 0.06 0.62 -0.02 0.06 0.57 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.13 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.13 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3138.1902 3139.5083 3158.8063 Red. masses -- 1.0823 1.0822 1.0691 Frc consts -- 6.2801 6.2847 6.2854 IR Inten -- 0.0002 60.0421 13.6912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.05 0.00 0.01 0.11 0.00 0.00 -0.01 0.00 3 1 0.01 0.01 -0.03 0.02 0.01 -0.06 -0.01 0.00 0.02 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.03 0.02 0.01 -0.06 -0.01 0.00 0.02 6 1 0.00 -0.05 0.00 0.01 0.11 0.00 0.00 -0.01 0.00 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 8 1 0.00 0.67 -0.03 0.00 0.66 -0.03 0.00 -0.19 0.01 9 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 10 1 0.00 -0.67 0.03 0.00 0.66 -0.03 0.00 -0.19 0.01 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 12 1 0.16 -0.10 -0.04 0.16 -0.10 -0.04 0.34 -0.20 -0.08 13 1 0.00 0.11 -0.01 0.00 0.11 -0.01 0.01 0.55 -0.03 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 15 1 -0.16 0.09 0.04 0.16 -0.10 -0.04 0.33 -0.20 -0.08 16 1 0.00 -0.11 0.01 0.00 0.11 -0.01 0.01 0.55 -0.03 40 41 42 A A A Frequencies -- 3159.0196 3243.5384 3243.5837 Red. masses -- 1.0692 1.1140 1.1140 Frc consts -- 6.2864 6.9050 6.9052 IR Inten -- 0.0002 0.0007 56.4677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.19 -0.01 0.00 0.08 0.00 0.00 -0.09 0.00 9 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.00 -0.19 0.01 0.00 -0.08 0.00 0.00 -0.09 0.00 11 6 0.04 0.03 -0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 12 1 -0.33 0.20 0.08 -0.47 0.26 0.11 0.47 -0.26 -0.11 13 1 -0.01 -0.55 0.03 0.02 0.42 -0.03 -0.02 -0.43 0.03 14 6 -0.04 -0.03 0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 0.34 -0.20 -0.08 0.47 -0.27 -0.11 0.47 -0.26 -0.11 16 1 0.01 0.55 -0.03 -0.02 -0.43 0.03 -0.02 -0.42 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 111.258391359.750531380.90775 X 0.99998 0.00359 -0.00546 Y -0.00353 0.99994 0.00999 Z 0.00549 -0.00997 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77849 0.06370 0.06272 Rotational constants (GHZ): 16.22117 1.32726 1.30692 Zero-point vibrational energy 376652.4 (Joules/Mol) 90.02209 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.54 115.12 168.10 322.70 510.60 (Kelvin) 579.11 678.20 910.36 978.27 1160.45 1361.93 1375.53 1403.12 1406.10 1462.24 1490.11 1506.57 1520.37 1565.40 1757.03 1819.31 1901.54 1918.13 1954.36 1958.44 1999.97 2149.28 2154.58 2198.72 2217.23 2481.42 2486.41 4341.96 4356.60 4400.28 4432.96 4515.15 4517.05 4544.81 4545.12 4666.72 4666.79 Zero-point correction= 0.143459 (Hartree/Particle) Thermal correction to Energy= 0.150750 Thermal correction to Enthalpy= 0.151694 Thermal correction to Gibbs Free Energy= 0.111856 Sum of electronic and zero-point Energies= -234.416245 Sum of electronic and thermal Energies= -234.408955 Sum of electronic and thermal Enthalpies= -234.408010 Sum of electronic and thermal Free Energies= -234.447848 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.597 25.091 83.846 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.838 Vibrational 92.819 19.130 17.879 Vibration 1 0.598 1.967 4.099 Vibration 2 0.600 1.963 3.891 Vibration 3 0.608 1.935 3.152 Vibration 4 0.649 1.804 1.924 Vibration 5 0.731 1.565 1.144 Vibration 6 0.768 1.465 0.954 Vibration 7 0.828 1.314 0.734 Q Log10(Q) Ln(Q) Total Bot 0.354772D-51 -51.450051 -118.468121 Total V=0 0.343973D+15 14.536525 33.471586 Vib (Bot) 0.741868D-64 -64.129673 -147.664030 Vib (Bot) 1 0.286525D+01 0.457162 1.052656 Vib (Bot) 2 0.257385D+01 0.410583 0.945403 Vib (Bot) 3 0.175042D+01 0.243142 0.559855 Vib (Bot) 4 0.880310D+00 -0.055365 -0.127482 Vib (Bot) 5 0.518226D+00 -0.285481 -0.657343 Vib (Bot) 6 0.442013D+00 -0.354565 -0.816415 Vib (Bot) 7 0.357423D+00 -0.446818 -1.028836 Vib (V=0) 0.719288D+02 1.856903 4.275677 Vib (V=0) 1 0.340855D+01 0.532570 1.226287 Vib (V=0) 2 0.312197D+01 0.494428 1.138463 Vib (V=0) 3 0.232043D+01 0.365569 0.841753 Vib (V=0) 4 0.151240D+01 0.179665 0.413695 Vib (V=0) 5 0.122011D+01 0.086399 0.198941 Vib (V=0) 6 0.116736D+01 0.067207 0.154749 Vib (V=0) 7 0.111461D+01 0.047125 0.108509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163616D+06 5.213825 12.005275 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000930 0.000000831 0.000000791 2 1 -0.000003350 -0.000001044 0.000001828 3 1 0.000001265 -0.000003764 0.000004120 4 6 -0.000000538 0.000002482 -0.000005097 5 1 0.000001584 0.000002075 -0.000002974 6 1 0.000000841 0.000003339 -0.000002397 7 6 0.000003440 -0.000001336 0.000001372 8 1 0.000007601 0.000002097 0.000001951 9 6 -0.000004436 -0.000004126 0.000000430 10 1 -0.000006600 -0.000002915 -0.000001444 11 6 0.000000888 0.000001565 0.000002598 12 1 0.000005735 0.000002078 0.000001548 13 1 -0.000000468 -0.000000561 0.000000799 14 6 -0.000002729 -0.000000562 -0.000001102 15 1 -0.000004495 -0.000000865 -0.000001255 16 1 0.000000332 0.000000704 -0.000001169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007601 RMS 0.000002788 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000002( 1) 3 H 1 0.000000( 2) 2 -0.000009( 16) 4 C 1 0.000012( 3) 2 0.000117( 17) 3 0.000191( 30) 0 5 H 4 -0.000002( 4) 1 -0.000002( 18) 2 0.000006( 31) 0 6 H 4 0.000002( 5) 1 -0.000007( 19) 2 0.000039( 32) 0 7 C 1 -0.000008( 6) 4 0.000080( 20) 6 -0.000040( 33) 0 8 H 7 -0.000002( 7) 1 -0.000004( 21) 4 -0.000014( 34) 0 9 C 4 -0.000003( 8) 1 0.000080( 22) 7 0.000023( 35) 0 10 H 9 -0.000001( 9) 4 -0.000001( 23) 1 0.000013( 36) 0 11 C 7 0.000002( 10) 1 -0.000012( 24) 4 0.000013( 37) 0 12 H 11 -0.000002( 11) 7 0.000001( 25) 1 -0.000011( 38) 0 13 H 11 0.000001( 12) 7 0.000000( 26) 1 -0.000001( 39) 0 14 C 9 -0.000001( 13) 4 -0.000012( 27) 1 -0.000012( 40) 0 15 H 14 -0.000002( 14) 9 0.000001( 28) 4 0.000008( 41) 0 16 H 14 0.000001( 15) 9 -0.000001( 29) 4 0.000001( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000191366 RMS 0.000040351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00562 0.00630 0.00640 0.03228 0.03269 Eigenvalues --- 0.06903 0.08129 0.08147 0.11539 0.12566 Eigenvalues --- 0.12707 0.12720 0.14883 0.15072 0.16019 Eigenvalues --- 0.20732 0.21318 0.21409 0.24878 0.27471 Eigenvalues --- 0.28744 0.29542 0.31343 0.32149 0.32160 Eigenvalues --- 0.32513 0.33357 0.33430 0.34165 0.34560 Eigenvalues --- 0.34965 0.35848 0.36039 0.36537 0.37508 Eigenvalues --- 0.37509 0.42059 0.46986 0.47029 0.65271 Eigenvalues --- 0.65321 1.00280 Angle between quadratic step and forces= 53.09 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.07591 0.00000 0.00000 0.00001 0.00001 2.07592 B2 2.07917 0.00000 0.00000 0.00002 0.00002 2.07919 B3 2.93845 0.00001 0.00000 -0.00023 -0.00023 2.93822 B4 2.07917 0.00000 0.00000 0.00001 0.00001 2.07918 B5 2.07591 0.00000 0.00000 0.00001 0.00001 2.07592 B6 2.84857 -0.00001 0.00000 0.00016 0.00016 2.84873 B7 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 B8 2.84856 0.00000 0.00000 -0.00002 -0.00002 2.84854 B9 2.06297 0.00000 0.00000 -0.00001 -0.00001 2.06296 B10 2.52887 0.00000 0.00000 0.00000 0.00000 2.52887 B11 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 B12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05567 B13 2.52887 0.00000 0.00000 0.00000 0.00000 2.52887 B14 2.05221 0.00000 0.00000 -0.00001 -0.00001 2.05221 B15 2.05566 0.00000 0.00000 0.00000 0.00000 2.05567 A1 1.86273 -0.00001 0.00000 -0.00017 -0.00017 1.86255 A2 1.91025 0.00012 0.00000 0.00081 0.00081 1.91107 A3 1.88637 0.00000 0.00000 -0.00013 -0.00013 1.88624 A4 1.91025 -0.00001 0.00000 -0.00013 -0.00013 1.91013 A5 1.96594 0.00008 0.00000 -0.00008 -0.00008 1.96587 A6 2.01684 0.00000 0.00000 0.00001 0.00001 2.01685 A7 1.96595 0.00008 0.00000 0.00047 0.00047 1.96641 A8 2.01683 0.00000 0.00000 0.00002 0.00002 2.01685 A9 2.18525 -0.00001 0.00000 -0.00003 -0.00003 2.18522 A10 2.12949 0.00000 0.00000 0.00002 0.00002 2.12951 A11 2.12414 0.00000 0.00000 -0.00001 -0.00001 2.12413 A12 2.18526 -0.00001 0.00000 -0.00006 -0.00006 2.18520 A13 2.12949 0.00000 0.00000 0.00001 0.00001 2.12950 A14 2.12414 0.00000 0.00000 -0.00001 -0.00001 2.12413 D1 2.03734 0.00019 0.00000 0.00125 0.00125 2.03859 D2 1.11940 0.00001 0.00000 0.00085 0.00085 1.12024 D3 -3.14144 0.00004 0.00000 0.00062 0.00062 -3.14082 D4 1.00383 -0.00004 0.00000 0.00077 0.00077 1.00461 D5 -1.05614 -0.00001 0.00000 0.00024 0.00024 -1.05590 D6 -3.14147 0.00002 0.00000 0.00097 0.00097 -3.14051 D7 1.05616 0.00001 0.00000 -0.00002 -0.00002 1.05614 D8 2.07354 0.00001 0.00000 0.00072 0.00072 2.07426 D9 -3.13469 -0.00001 0.00000 -0.00048 -0.00048 -3.13517 D10 0.01131 0.00000 0.00000 -0.00041 -0.00041 0.01090 D11 -2.07357 -0.00001 0.00000 -0.00044 -0.00044 -2.07401 D12 3.13475 0.00001 0.00000 0.00039 0.00039 3.13514 D13 -0.01128 0.00000 0.00000 0.00035 0.00035 -0.01093 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001254 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-2.030138D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0985 -DE/DX = 0.0 ! ! B2 1.1002 -DE/DX = 0.0 ! ! B3 1.555 -DE/DX = 0.0 ! ! B4 1.1003 -DE/DX = 0.0 ! ! B5 1.0985 -DE/DX = 0.0 ! ! B6 1.5074 -DE/DX = 0.0 ! ! B7 1.0917 -DE/DX = 0.0 ! ! B8 1.5074 -DE/DX = 0.0 ! ! B9 1.0917 -DE/DX = 0.0 ! ! B10 1.3382 -DE/DX = 0.0 ! ! B11 1.086 -DE/DX = 0.0 ! ! B12 1.0878 -DE/DX = 0.0 ! ! B13 1.3382 -DE/DX = 0.0 ! ! B14 1.086 -DE/DX = 0.0 ! ! B15 1.0878 -DE/DX = 0.0 ! ! A1 106.7263 -DE/DX = 0.0 ! ! A2 109.4494 -DE/DX = 0.0001 ! ! A3 108.0811 -DE/DX = 0.0 ! ! A4 109.4493 -DE/DX = 0.0 ! ! A5 112.6403 -DE/DX = 0.0001 ! ! A6 115.5563 -DE/DX = 0.0 ! ! A7 112.6404 -DE/DX = 0.0001 ! ! A8 115.5559 -DE/DX = 0.0 ! ! A9 125.2058 -DE/DX = 0.0 ! ! A10 122.0108 -DE/DX = 0.0 ! ! A11 121.7044 -DE/DX = 0.0 ! ! A12 125.2061 -DE/DX = 0.0 ! ! A13 122.0109 -DE/DX = 0.0 ! ! A14 121.7044 -DE/DX = 0.0 ! ! D1 116.7308 -DE/DX = 0.0002 ! ! D2 64.1366 -DE/DX = 0.0 ! ! D3 -179.9912 -DE/DX = 0.0 ! ! D4 57.5154 -DE/DX = 0.0 ! ! D5 -60.5124 -DE/DX = 0.0 ! ! D6 -179.9931 -DE/DX = 0.0 ! ! D7 60.5133 -DE/DX = 0.0 ! ! D8 118.8052 -DE/DX = 0.0 ! ! D9 -179.6043 -DE/DX = 0.0 ! ! D10 0.6481 -DE/DX = 0.0 ! ! D11 -118.8068 -DE/DX = 0.0 ! ! D12 179.6078 -DE/DX = 0.0 ! ! D13 -0.6462 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|C6H10|PCUSER|22-Mar-2011|1||# freq b3ly p/6-31g geom=connectivity||Anti 2 freq DFT||0,1|C|H,1,B1|H,1,B2,2,A1|C ,1,B3,2,A2,3,D1,0|H,4,B4,1,A3,2,D2,0|H,4,B5,1,A4,2,D3,0|C,1,B6,4,A5,6, D4,0|H,7,B7,1,A6,4,D5,0|C,4,B8,1,A7,7,D6,0|H,9,B9,4,A8,1,D7,0|C,7,B10, 1,A9,4,D8,0|H,11,B11,7,A10,1,D9,0|H,11,B12,7,A11,1,D10,0|C,9,B13,4,A12 ,1,D11,0|H,14,B14,9,A13,4,D12,0|H,14,B15,9,A14,4,D13,0||B1=1.09852477| B2=1.10024742|B3=1.55496196|B4=1.10025067|B5=1.09852449|B6=1.50739884| B7=1.09167644|B8=1.50739187|B9=1.09167587|B10=1.33822089|B11=1.0859832 2|B12=1.08781142|B13=1.33822291|B14=1.08598353|B15=1.08781098|A1=106.7 2630102|A2=109.44938484|A3=108.08106477|A4=109.44930461|A5=112.6403283 9|A6=115.55630491|A7=112.64037772|A8=115.55585096|A9=125.20578985|A10= 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Job cpu time: 0 days 0 hours 5 minutes 15.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 13:15:32 2011.