Entering Link 1 = C:\G03W\l1.exe PID= 4428. 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 17-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\dm108\mod3\transdielsalder1-frozen-6-31gdan.chk ------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g geom=connectivity ------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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 1.25582 -0.69774 -0.28648 C 1.25468 0.69967 -0.28644 H 1.84454 -1.22108 -1.05692 H 1.84258 1.22406 -1.05678 C 0.38481 -1.41426 0.51195 H 0.27429 -2.49823 0.36932 H 0.09007 -1.04813 1.50728 C 0.38255 1.41465 0.51219 H 0.08838 1.04769 1.50741 H 0.27031 2.49849 0.36992 C -1.45564 -0.69248 -0.25189 H -1.99979 -1.24263 0.53023 H -1.30033 -1.24252 -1.1913 C -1.45662 0.69046 -0.25215 H -2.00179 1.24017 0.52956 H -1.30182 1.24036 -1.19172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.7117 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3819 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.7115 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.1007 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.1194 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.3908 calculate D2E/DX2 analytically ! ! R12 R(5,13) 2.4021 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.5767 calculate D2E/DX2 analytically ! ! R14 R(7,11) 2.3686 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.1193 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.3908 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.4022 calculate D2E/DX2 analytically ! ! R20 R(9,14) 2.3687 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.5765 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.1002 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3867 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1973 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.6378 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.39 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.1931 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 119.6404 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.992 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.2505 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 114.7423 calculate D2E/DX2 analytically ! ! A10 A(2,8,9) 121.245 calculate D2E/DX2 analytically ! ! A11 A(2,8,10) 119.9967 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.744 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 115.2801 calculate D2E/DX2 analytically ! ! A14 A(12,11,14) 119.9882 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 120.01 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 119.9908 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 120.01 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 115.2765 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0044 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) 169.865 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -169.8621 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 0.0072 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 169.0733 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -34.6495 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -0.6596 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 155.6176 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,9) 34.6315 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,10) -169.0886 calculate D2E/DX2 analytically ! ! D11 D(4,2,8,9) -155.6239 calculate D2E/DX2 analytically ! ! D12 D(4,2,8,10) 0.6561 calculate D2E/DX2 analytically ! ! D13 D(12,11,14,15) -0.019 calculate D2E/DX2 analytically ! ! D14 D(12,11,14,16) -154.5298 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) 154.4948 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) -0.016 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 70 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 1.255816 -0.697740 -0.286482 2 6 0 1.254676 0.699673 -0.286445 3 1 0 1.844538 -1.221077 -1.056922 4 1 0 1.842582 1.224065 -1.056785 5 6 0 0.384812 -1.414257 0.511952 6 1 0 0.274285 -2.498233 0.369321 7 1 0 0.090070 -1.048135 1.507283 8 6 0 0.382553 1.414652 0.512186 9 1 0 0.088378 1.047692 1.507409 10 1 0 0.270311 2.498487 0.369915 11 6 0 -1.455643 -0.692484 -0.251892 12 1 0 -1.999785 -1.242631 0.530225 13 1 0 -1.300325 -1.242525 -1.191302 14 6 0 -1.456622 0.690459 -0.252150 15 1 0 -2.001786 1.240171 0.529559 16 1 0 -1.301820 1.240364 -1.191716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397413 0.000000 3 H 1.101840 2.151941 0.000000 4 H 2.151974 1.101837 2.445142 0.000000 5 C 1.381862 2.421323 2.151624 3.398054 0.000000 6 H 2.152965 3.408489 2.476084 4.283554 1.098892 7 H 2.167795 2.761992 3.111786 3.848199 1.100728 8 C 2.421293 1.381885 3.398023 2.151669 2.828910 9 H 2.761791 2.167782 3.848012 3.111821 2.672078 10 H 3.408511 2.153025 4.283598 2.476219 3.916996 11 C 2.711685 3.047151 3.437830 3.898628 2.119360 12 H 3.400420 3.876985 4.159125 4.833940 2.390835 13 H 2.765745 3.334506 3.147806 3.997503 2.402135 14 C 3.047227 2.711531 3.898625 3.437575 2.899062 15 H 3.877292 3.400375 4.834136 4.158836 3.569615 16 H 3.334246 2.765418 3.997052 3.147338 3.576901 6 7 8 9 10 6 H 0.000000 7 H 1.852478 0.000000 8 C 3.916989 2.672281 0.000000 9 H 3.728725 2.095827 1.100758 0.000000 10 H 4.996722 3.728890 1.098880 1.852512 0.000000 11 C 2.576682 2.368632 2.898759 2.916737 3.680742 12 H 2.602657 2.315160 3.568895 3.249753 4.378927 13 H 2.547890 3.041932 3.576945 3.802188 4.347352 14 C 3.681035 2.917288 2.119252 2.368690 2.576476 15 H 4.379708 3.250870 2.390778 2.315605 2.602167 16 H 4.347189 3.802523 2.402242 3.042211 2.548168 11 12 13 14 15 11 C 0.000000 12 H 1.100208 0.000000 13 H 1.099618 1.858198 0.000000 14 C 1.382943 2.154988 2.154730 0.000000 15 H 2.155016 2.482802 3.101159 1.100208 0.000000 16 H 2.154723 3.101209 2.482890 1.099610 1.858155 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255816 -0.697740 -0.286482 2 6 0 1.254676 0.699673 -0.286445 3 1 0 1.844538 -1.221077 -1.056922 4 1 0 1.842582 1.224065 -1.056785 5 6 0 0.384812 -1.414257 0.511952 6 1 0 0.274285 -2.498233 0.369321 7 1 0 0.090070 -1.048135 1.507283 8 6 0 0.382553 1.414652 0.512186 9 1 0 0.088378 1.047692 1.507409 10 1 0 0.270311 2.498487 0.369915 11 6 0 -1.455643 -0.692484 -0.251892 12 1 0 -1.999785 -1.242631 0.530225 13 1 0 -1.300325 -1.242525 -1.191302 14 6 0 -1.456622 0.690459 -0.252150 15 1 0 -2.001786 1.240171 0.529559 16 1 0 -1.301820 1.240364 -1.191716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762342 3.8579863 2.4536565 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 228.6163919212 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= 5707291. 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) = -234.491119669 A.U. after 13 cycles Convg = 0.6547D-08 -V/T = 2.0062 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. 7 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 2.46D-15 Conv= 1.00D-12. Inverted reduced A of dimension 202 with in-core refinement. Isotropic polarizability for W= 0.000000 67.14 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 -- -10.18547 -10.18541 -10.17960 -10.17908 -10.16827 Alpha occ. eigenvalues -- -10.16782 -0.81156 -0.74284 -0.71671 -0.61715 Alpha occ. eigenvalues -- -0.57553 -0.51068 -0.48924 -0.46478 -0.42236 Alpha occ. eigenvalues -- -0.40504 -0.40016 -0.36430 -0.35572 -0.33900 Alpha occ. eigenvalues -- -0.33275 -0.22626 -0.21297 Alpha virt. eigenvalues -- 0.00412 0.02749 0.08886 0.10680 0.13439 Alpha virt. eigenvalues -- 0.13633 0.14342 0.14831 0.17013 0.20154 Alpha virt. eigenvalues -- 0.20174 0.23570 0.24748 0.29467 0.32683 Alpha virt. eigenvalues -- 0.37027 0.43069 0.50185 0.52402 0.54239 Alpha virt. eigenvalues -- 0.57594 0.57598 0.59928 0.64899 0.65306 Alpha virt. eigenvalues -- 0.66420 0.67336 0.70727 0.73366 0.76809 Alpha virt. eigenvalues -- 0.77207 0.83754 0.85684 0.86953 0.87921 Alpha virt. eigenvalues -- 0.89954 0.91253 0.93625 0.96003 0.97354 Alpha virt. eigenvalues -- 0.97929 1.00055 1.08155 1.14344 1.19879 Alpha virt. eigenvalues -- 1.20811 1.26089 1.30746 1.34810 1.68765 Alpha virt. eigenvalues -- 1.95555 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.874801 0.561456 0.369063 -0.037246 0.511762 -0.028312 2 C 0.561456 4.874818 -0.037251 0.369063 -0.063247 0.006002 3 H 0.369063 -0.037251 0.609364 -0.007009 -0.053591 -0.006440 4 H -0.037246 0.369063 -0.007009 0.609347 0.005780 -0.000160 5 C 0.511762 -0.063247 -0.053591 0.005780 5.114598 0.359041 6 H -0.028312 0.006002 -0.006440 -0.000160 0.359041 0.591507 7 H -0.036068 -0.011562 0.004472 0.000031 0.376523 -0.039196 8 C -0.063240 0.511757 0.005781 -0.053588 -0.029550 0.000525 9 H -0.011565 -0.036075 0.000031 0.004472 0.004292 -0.000083 10 H 0.006002 -0.028309 -0.000160 -0.006436 0.000525 -0.000011 11 C -0.028991 -0.035271 0.001035 0.000057 0.134155 -0.009575 12 H 0.000907 0.000902 -0.000068 0.000008 -0.014656 0.000314 13 H -0.004598 0.000741 0.000737 -0.000010 -0.016079 -0.001472 14 C -0.035259 -0.029001 0.000057 0.001034 -0.023856 0.001731 15 H 0.000901 0.000906 0.000008 -0.000068 0.001502 -0.000043 16 H 0.000740 -0.004592 -0.000010 0.000738 0.001293 -0.000048 7 8 9 10 11 12 1 C -0.036068 -0.063240 -0.011565 0.006002 -0.028991 0.000907 2 C -0.011562 0.511757 -0.036075 -0.028309 -0.035271 0.000902 3 H 0.004472 0.005781 0.000031 -0.000160 0.001035 -0.000068 4 H 0.000031 -0.053588 0.004472 -0.006436 0.000057 0.000008 5 C 0.376523 -0.029550 0.004292 0.000525 0.134155 -0.014656 6 H -0.039196 0.000525 -0.000083 -0.000011 -0.009575 0.000314 7 H 0.582615 0.004292 0.007481 -0.000083 -0.022650 -0.003955 8 C 0.004292 5.114604 0.376528 0.359038 -0.023873 0.001500 9 H 0.007481 0.376528 0.582628 -0.039194 -0.008378 0.000804 10 H -0.000083 0.359038 -0.039194 0.591499 0.001732 -0.000043 11 C -0.022650 -0.023873 -0.008378 0.001732 5.085726 0.375147 12 H -0.003955 0.001500 0.000804 -0.000043 0.375147 0.587239 13 H 0.001772 0.001296 -0.000014 -0.000048 0.383323 -0.037547 14 C -0.008368 0.134148 -0.022653 -0.009579 0.494248 -0.040365 15 H 0.000801 -0.014655 -0.003952 0.000312 -0.040356 -0.008191 16 H -0.000014 -0.016079 0.001774 -0.001471 -0.036141 0.004335 13 14 15 16 1 C -0.004598 -0.035259 0.000901 0.000740 2 C 0.000741 -0.029001 0.000906 -0.004592 3 H 0.000737 0.000057 0.000008 -0.000010 4 H -0.000010 0.001034 -0.000068 0.000738 5 C -0.016079 -0.023856 0.001502 0.001293 6 H -0.001472 0.001731 -0.000043 -0.000048 7 H 0.001772 -0.008368 0.000801 -0.000014 8 C 0.001296 0.134148 -0.014655 -0.016079 9 H -0.000014 -0.022653 -0.003952 0.001774 10 H -0.000048 -0.009579 0.000312 -0.001471 11 C 0.383323 0.494248 -0.040356 -0.036141 12 H -0.037547 -0.040365 -0.008191 0.004335 13 H 0.570741 -0.036141 0.004334 -0.008272 14 C -0.036141 5.085747 0.375146 0.383314 15 H 0.004334 0.375146 0.587211 -0.037552 16 H -0.008272 0.383314 -0.037552 0.570755 Mulliken atomic charges: 1 1 C -0.080352 2 C -0.080336 3 H 0.113981 4 H 0.113988 5 C -0.308492 6 H 0.126218 7 H 0.143909 8 C -0.308485 9 H 0.143904 10 H 0.126226 11 C -0.270188 12 H 0.133672 13 H 0.141236 14 C -0.270205 15 H 0.133697 16 H 0.141228 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.033629 2 C 0.033652 3 H 0.000000 4 H 0.000000 5 C -0.038365 6 H 0.000000 7 H 0.000000 8 C -0.038355 9 H 0.000000 10 H 0.000000 11 C 0.004719 12 H 0.000000 13 H 0.000000 14 C 0.004720 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.069494 2 C -0.069544 3 H 0.004917 4 H 0.004930 5 C 0.091096 6 H -0.001378 7 H -0.005797 8 C 0.091128 9 H -0.005820 10 H -0.001359 11 C -0.018281 12 H 0.005004 13 H -0.006090 14 C -0.018235 15 H 0.005041 16 H -0.006119 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064577 2 C -0.064614 3 H 0.000000 4 H 0.000000 5 C 0.083921 6 H 0.000000 7 H 0.000000 8 C 0.083949 9 H 0.000000 10 H 0.000000 11 C -0.019368 12 H 0.000000 13 H 0.000000 14 C -0.019312 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 582.3719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5230 Y= -0.0002 Z= 0.0552 Tot= 0.5259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3924 YY= -35.9250 ZZ= -37.1213 XY= -0.0044 XZ= -2.7073 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2462 YY= 2.2213 ZZ= 1.0249 XY= -0.0044 XZ= -2.7073 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5422 YYY= -0.0017 ZZZ= 0.4692 XYY= -1.2537 XXY= 0.0043 XXZ= -1.3170 XZZ= -0.9008 YZZ= -0.0014 YYZ= -1.4779 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.5853 YYYY= -311.8063 ZZZZ= -107.1806 XXXY= -0.0224 XXXZ= -16.5424 YYYX= -0.0188 YYYZ= -0.0068 ZZZX= -3.1238 ZZZY= -0.0047 XXYY= -115.7746 XXZZ= -77.4352 YYZZ= -72.4907 XXYZ= -0.0045 YYXZ= -4.7835 ZZXY= 0.0006 N-N= 2.286163919212D+02 E-N=-1.000078539599D+03 KE= 2.330395483065D+02 Exact polarizability: 71.936 -0.008 78.769 -6.168 -0.005 50.710 Approx polarizability: 119.552 -0.012 130.074 -10.241 -0.009 72.781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026776225 0.009105283 -0.011610303 2 6 0.026788762 -0.009047443 -0.011569068 3 1 -0.006191161 0.003777230 0.005437963 4 1 -0.006185765 -0.003788798 0.005436780 5 6 -0.026497821 -0.009727615 0.007568527 6 1 0.003688929 0.007190904 0.004344197 7 1 0.005874016 -0.004957771 -0.007630923 8 6 -0.026513883 0.009668235 0.007564983 9 1 0.005866699 0.004982324 -0.007645235 10 1 0.003705605 -0.007180395 0.004339451 11 6 0.004945093 -0.039716617 0.003810770 12 1 -0.001000206 0.004758251 -0.009964554 13 1 -0.007591542 0.005336380 0.008031806 14 6 0.004901591 0.039709979 0.003814936 15 1 -0.000982881 -0.004766873 -0.009953808 16 1 -0.007583659 -0.005343076 0.008024477 ------------------------------------------------------------------- Cartesian Forces: Max 0.039716617 RMS 0.012846874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027760937 RMS 0.006753990 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03078 0.00352 0.01136 0.01849 0.01990 Eigenvalues --- 0.02046 0.02267 0.02328 0.02485 0.02561 Eigenvalues --- 0.02781 0.02807 0.02917 0.03341 0.04152 Eigenvalues --- 0.09230 0.10575 0.11038 0.11076 0.11114 Eigenvalues --- 0.11746 0.13338 0.13478 0.13724 0.14773 Eigenvalues --- 0.16700 0.17922 0.21371 0.31297 0.31742 Eigenvalues --- 0.32435 0.32498 0.32962 0.33016 0.33708 Eigenvalues --- 0.33933 0.34348 0.37914 0.37949 0.51602 Eigenvalues --- 0.53134 0.548071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.07372 0.00107 -0.08581 0.16695 0.00107 R6 R7 R8 R9 R10 1 -0.08583 0.16698 -0.01370 -0.01363 0.40406 R11 R12 R13 R14 R15 1 0.09734 0.10931 0.22663 0.11699 -0.01364 R16 R17 R18 R19 R20 1 -0.01369 0.40412 0.09734 0.10946 0.11708 R21 R22 R23 R24 R25 1 0.22655 -0.00821 -0.01013 -0.10935 -0.00821 R26 A1 A2 A3 A4 1 -0.01013 -0.02794 0.03626 -0.00825 -0.02795 A5 A6 A7 A8 A9 1 0.03626 -0.00825 0.04321 0.04957 0.01300 A10 A11 A12 A13 A14 1 0.04958 0.04320 0.01300 0.00681 0.05595 A15 A16 A17 A18 D1 1 0.05168 0.05596 0.05169 0.00681 0.00002 D2 D3 D4 D5 D6 1 -0.00055 0.00061 0.00004 -0.08812 0.21300 D7 D8 D9 D10 D11 1 -0.08564 0.21548 -0.21297 0.08820 -0.21543 D12 D13 D14 D15 D16 1 0.08574 0.00010 -0.29377 0.29394 0.00007 RFO step: Lambda0=7.836979224D-03 Lambda=-1.26913162D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.02560718 RMS(Int)= 0.00018182 Iteration 2 RMS(Cart)= 0.00017458 RMS(Int)= 0.00004741 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64073 -0.00353 0.00000 0.00666 0.00666 2.64739 R2 2.08218 -0.00890 0.00000 -0.01226 -0.01226 2.06992 R3 2.61134 0.01704 0.00000 0.00623 0.00624 2.61758 R4 5.12434 0.00683 0.00000 0.11051 0.11049 5.23484 R5 2.08217 -0.00890 0.00000 -0.01226 -0.01226 2.06991 R6 2.61138 0.01702 0.00000 0.00621 0.00622 2.61760 R7 5.12405 0.00682 0.00000 0.11058 0.11057 5.23462 R8 2.07660 -0.00750 0.00000 -0.01182 -0.01186 2.06475 R9 2.08007 -0.00980 0.00000 -0.01555 -0.01555 2.06452 R10 4.00501 -0.00358 0.00000 0.09552 0.09537 4.10038 R11 4.51802 0.00076 0.00000 0.07150 0.07156 4.58959 R12 4.53938 0.00037 0.00000 0.06869 0.06876 4.60813 R13 4.86922 -0.00089 0.00000 0.09225 0.09231 4.96153 R14 4.47607 -0.00073 0.00000 0.03068 0.03067 4.50674 R15 2.08013 -0.00981 0.00000 -0.01558 -0.01558 2.06455 R16 2.07658 -0.00751 0.00000 -0.01182 -0.01185 2.06473 R17 4.00481 -0.00357 0.00000 0.09558 0.09543 4.10024 R18 4.51792 0.00076 0.00000 0.07151 0.07158 4.58949 R19 4.53958 0.00035 0.00000 0.06864 0.06870 4.60828 R20 4.47617 -0.00074 0.00000 0.03065 0.03064 4.50682 R21 4.86883 -0.00087 0.00000 0.09233 0.09239 4.96122 R22 2.07909 -0.00932 0.00000 -0.01377 -0.01380 2.06529 R23 2.07798 -0.01078 0.00000 -0.01555 -0.01557 2.06240 R24 2.61338 0.02776 0.00000 0.00921 0.00920 2.62259 R25 2.07909 -0.00932 0.00000 -0.01377 -0.01380 2.06529 R26 2.07796 -0.01076 0.00000 -0.01554 -0.01556 2.06240 A1 2.06624 -0.00048 0.00000 -0.00226 -0.00230 2.06394 A2 2.11529 0.00224 0.00000 0.00593 0.00585 2.12114 A3 2.08807 -0.00189 0.00000 -0.00659 -0.00662 2.08145 A4 2.06630 -0.00049 0.00000 -0.00228 -0.00232 2.06398 A5 2.11522 0.00224 0.00000 0.00596 0.00588 2.12110 A6 2.08812 -0.00189 0.00000 -0.00661 -0.00664 2.08148 A7 2.09426 -0.00017 0.00000 0.00300 0.00303 2.09728 A8 2.11622 -0.00178 0.00000 -0.00186 -0.00187 2.11435 A9 2.00263 -0.00090 0.00000 0.00053 0.00052 2.00315 A10 2.11612 -0.00177 0.00000 -0.00183 -0.00184 2.11429 A11 2.09434 -0.00018 0.00000 0.00298 0.00300 2.09734 A12 2.00266 -0.00091 0.00000 0.00052 0.00051 2.00317 A13 2.01202 -0.00138 0.00000 -0.00082 -0.00087 2.01114 A14 2.09419 -0.00137 0.00000 0.00338 0.00337 2.09756 A15 2.09457 -0.00107 0.00000 0.00298 0.00298 2.09755 A16 2.09424 -0.00138 0.00000 0.00336 0.00336 2.09759 A17 2.09457 -0.00108 0.00000 0.00297 0.00297 2.09753 A18 2.01196 -0.00137 0.00000 -0.00079 -0.00085 2.01111 D1 -0.00008 0.00001 0.00000 0.00003 0.00003 -0.00004 D2 2.96470 -0.00112 0.00000 -0.01956 -0.01960 2.94510 D3 -2.96465 0.00112 0.00000 0.01956 0.01961 -2.94505 D4 0.00013 0.00000 0.00000 -0.00003 -0.00003 0.00010 D5 2.95089 0.00394 0.00000 0.01143 0.01139 2.96228 D6 -0.60475 -0.00433 0.00000 0.01627 0.01627 -0.58848 D7 -0.01151 0.00492 0.00000 0.03075 0.03071 0.01920 D8 2.71604 -0.00335 0.00000 0.03559 0.03558 2.75162 D9 0.60443 0.00434 0.00000 -0.01617 -0.01617 0.58827 D10 -2.95115 -0.00392 0.00000 -0.01133 -0.01129 -2.96244 D11 -2.71615 0.00335 0.00000 -0.03555 -0.03555 -2.75169 D12 0.01145 -0.00491 0.00000 -0.03071 -0.03067 -0.01922 D13 -0.00033 0.00000 0.00000 0.00011 0.00011 -0.00022 D14 -2.69705 0.01011 0.00000 -0.01383 -0.01394 -2.71100 D15 2.69644 -0.01010 0.00000 0.01405 0.01416 2.71060 D16 -0.00028 0.00001 0.00000 0.00011 0.00011 -0.00017 Item Value Threshold Converged? Maximum Force 0.027761 0.000450 NO RMS Force 0.006754 0.000300 NO Maximum Displacement 0.065742 0.001800 NO RMS Displacement 0.025623 0.001200 NO Predicted change in Energy=-1.862167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280513 -0.699494 -0.277147 2 6 0 1.279395 0.701445 -0.277105 3 1 0 1.858395 -1.217550 -1.050107 4 1 0 1.856472 1.220499 -1.049993 5 6 0 0.403329 -1.424627 0.512417 6 1 0 0.304998 -2.504098 0.374991 7 1 0 0.089712 -1.057479 1.492417 8 6 0 0.401104 1.425087 0.512614 9 1 0 0.088058 1.057192 1.492533 10 1 0 0.301075 2.504426 0.375441 11 6 0 -1.489570 -0.694968 -0.257446 12 1 0 -2.018668 -1.244705 0.525040 13 1 0 -1.334987 -1.243626 -1.188134 14 6 0 -1.490565 0.692846 -0.257602 15 1 0 -2.020613 1.242029 0.524630 16 1 0 -1.336609 1.241504 -1.188392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400939 0.000000 3 H 1.095352 2.148328 0.000000 4 H 2.148347 1.095350 2.438049 0.000000 5 C 1.385164 2.431258 2.145129 3.398447 0.000000 6 H 2.152558 3.413236 2.469646 4.279051 1.092617 7 H 2.162757 2.764121 3.101337 3.843758 1.092499 8 C 2.431240 1.385175 3.398429 2.145156 2.849715 9 H 2.763994 2.162743 3.843639 3.101354 2.686904 10 H 3.413250 2.152596 4.279081 2.469735 3.932770 11 C 2.770156 3.101213 3.479982 3.936133 2.169829 12 H 3.438801 3.912564 4.184907 4.855376 2.428704 13 H 2.822555 3.383529 3.196470 4.034403 2.438520 14 C 3.101268 2.770042 3.936141 3.479793 2.943375 15 H 3.912772 3.438759 4.855515 4.184697 3.603706 16 H 3.383366 2.822337 4.034119 3.196148 3.609486 6 7 8 9 10 6 H 0.000000 7 H 1.840569 0.000000 8 C 3.932768 2.687026 0.000000 9 H 3.738817 2.114672 1.092514 0.000000 10 H 5.008525 3.738914 1.092609 1.840586 0.000000 11 C 2.625529 2.384863 2.943174 2.936223 3.720629 12 H 2.647264 2.327261 3.603227 3.266967 4.411301 13 H 2.592625 3.041344 3.609513 3.808517 4.378283 14 C 3.720843 2.936577 2.169751 2.384906 2.625365 15 H 4.411839 3.267693 2.428655 2.327552 2.646912 16 H 4.378193 3.808733 2.438599 3.041547 2.592789 11 12 13 14 15 11 C 0.000000 12 H 1.092905 0.000000 13 H 1.091376 1.844556 0.000000 14 C 1.387814 2.155349 2.154070 0.000000 15 H 2.155366 2.486735 3.095500 1.092904 0.000000 16 H 2.154061 3.095527 2.485131 1.091374 1.844534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275668 -0.699972 -0.289592 2 6 0 1.275070 0.700967 -0.289568 3 1 0 1.846357 -1.218255 -1.067727 4 1 0 1.845340 1.219794 -1.067645 5 6 0 0.405378 -1.424766 0.507872 6 1 0 0.305410 -2.504202 0.371362 7 1 0 0.100756 -1.057484 1.490656 8 6 0 0.404212 1.424949 0.508031 9 1 0 0.099888 1.057187 1.490744 10 1 0 0.303350 2.504323 0.371745 11 6 0 -1.494123 -0.694417 -0.244888 12 1 0 -2.016340 -1.243945 0.542353 13 1 0 -1.348150 -1.243148 -1.176923 14 6 0 -1.494604 0.693398 -0.245064 15 1 0 -2.017366 1.242790 0.541910 16 1 0 -1.348852 1.241982 -1.177216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3492944 3.7289405 2.3874577 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 227.0320516225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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 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= 5707291. 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) = -234.492983938 A.U. after 13 cycles Convg = 0.4506D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015985762 0.005179896 -0.005722734 2 6 0.015997572 -0.005146841 -0.005698039 3 1 -0.003424254 0.001967548 0.002790405 4 1 -0.003421577 -0.001973637 0.002790038 5 6 -0.015903214 -0.004764210 0.002751301 6 1 0.002588672 0.003518661 0.002810167 7 1 0.003706066 -0.002803894 -0.003628380 8 6 -0.015913385 0.004730226 0.002747014 9 1 0.003702053 0.002817692 -0.003635255 10 1 0.002598127 -0.003511395 0.002807935 11 6 0.003752166 -0.021865167 0.002827430 12 1 -0.001746192 0.002632125 -0.005537643 13 1 -0.004959609 0.002899068 0.003700939 14 6 0.003729228 0.021862151 0.002830547 15 1 -0.001736044 -0.002637692 -0.005531340 16 1 -0.004955372 -0.002904533 0.003697613 ------------------------------------------------------------------- Cartesian Forces: Max 0.021865167 RMS 0.007276220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015317102 RMS 0.003813360 Search for a saddle point. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02957 0.00352 0.01136 0.01849 0.01995 Eigenvalues --- 0.02046 0.02187 0.02328 0.02486 0.02560 Eigenvalues --- 0.02779 0.02807 0.02917 0.03341 0.04085 Eigenvalues --- 0.09229 0.10574 0.11037 0.11074 0.11114 Eigenvalues --- 0.11745 0.13338 0.13477 0.13722 0.14772 Eigenvalues --- 0.16699 0.17920 0.21371 0.31293 0.31735 Eigenvalues --- 0.32437 0.32496 0.32992 0.33015 0.33708 Eigenvalues --- 0.33932 0.34348 0.37913 0.37937 0.51600 Eigenvalues --- 0.53133 0.547961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.07357 0.00169 -0.08494 0.17026 0.00169 R6 R7 R8 R9 R10 1 -0.08496 0.17027 -0.01338 -0.01223 0.40283 R11 R12 R13 R14 R15 1 0.09904 0.11070 0.22767 0.11548 -0.01223 R16 R17 R18 R19 R20 1 -0.01337 0.40288 0.09902 0.11083 0.11558 R21 R22 R23 R24 R25 1 0.22759 -0.00760 -0.00928 -0.10808 -0.00760 R26 A1 A2 A3 A4 1 -0.00929 -0.02786 0.03590 -0.00759 -0.02786 A5 A6 A7 A8 A9 1 0.03590 -0.00759 0.04314 0.04861 0.01270 A10 A11 A12 A13 A14 1 0.04863 0.04313 0.01269 0.00574 0.05440 A15 A16 A17 A18 D1 1 0.05033 0.05441 0.05033 0.00574 0.00002 D2 D3 D4 D5 D6 1 0.00160 -0.00155 0.00003 -0.08884 0.21241 D7 D8 D9 D10 D11 1 -0.08827 0.21298 -0.21237 0.08893 -0.21293 D12 D13 D14 D15 D16 1 0.08836 0.00006 -0.29497 0.29510 0.00007 RFO step: Lambda0=3.620313327D-03 Lambda=-5.85271915D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.02680005 RMS(Int)= 0.00017159 Iteration 2 RMS(Cart)= 0.00017459 RMS(Int)= 0.00002925 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64739 -0.00208 0.00000 0.00706 0.00707 2.65446 R2 2.06992 -0.00471 0.00000 -0.00805 -0.00805 2.06187 R3 2.61758 0.00949 0.00000 0.00325 0.00326 2.62084 R4 5.23484 0.00439 0.00000 0.10760 0.10758 5.34242 R5 2.06991 -0.00471 0.00000 -0.00805 -0.00805 2.06187 R6 2.61760 0.00948 0.00000 0.00324 0.00325 2.62085 R7 5.23462 0.00438 0.00000 0.10768 0.10766 5.34228 R8 2.06475 -0.00390 0.00000 -0.00740 -0.00742 2.05733 R9 2.06452 -0.00503 0.00000 -0.01005 -0.01005 2.05448 R10 4.10038 -0.00259 0.00000 0.08801 0.08794 4.18832 R11 4.58959 0.00094 0.00000 0.07906 0.07910 4.66868 R12 4.60813 0.00063 0.00000 0.07460 0.07465 4.68278 R13 4.96153 -0.00027 0.00000 0.09800 0.09803 5.05956 R14 4.50674 -0.00056 0.00000 0.03151 0.03150 4.53824 R15 2.06455 -0.00503 0.00000 -0.01007 -0.01007 2.05449 R16 2.06473 -0.00391 0.00000 -0.00739 -0.00741 2.05732 R17 4.10024 -0.00258 0.00000 0.08804 0.08797 4.18820 R18 4.58949 0.00094 0.00000 0.07906 0.07910 4.66860 R19 4.60828 0.00062 0.00000 0.07454 0.07458 4.68287 R20 4.50682 -0.00057 0.00000 0.03149 0.03147 4.53829 R21 4.96122 -0.00026 0.00000 0.09807 0.09809 5.05931 R22 2.06529 -0.00487 0.00000 -0.00831 -0.00832 2.05697 R23 2.06240 -0.00560 0.00000 -0.00926 -0.00928 2.05312 R24 2.62259 0.01532 0.00000 0.00476 0.00475 2.62734 R25 2.06529 -0.00486 0.00000 -0.00830 -0.00832 2.05697 R26 2.06240 -0.00560 0.00000 -0.00926 -0.00928 2.05312 A1 2.06394 -0.00018 0.00000 -0.00238 -0.00241 2.06153 A2 2.12114 0.00109 0.00000 0.00463 0.00457 2.12571 A3 2.08145 -0.00102 0.00000 -0.00524 -0.00527 2.07619 A4 2.06398 -0.00018 0.00000 -0.00239 -0.00243 2.06155 A5 2.12110 0.00109 0.00000 0.00465 0.00459 2.12568 A6 2.08148 -0.00102 0.00000 -0.00525 -0.00528 2.07620 A7 2.09728 -0.00023 0.00000 0.00105 0.00105 2.09833 A8 2.11435 -0.00121 0.00000 -0.00272 -0.00274 2.11161 A9 2.00315 -0.00051 0.00000 -0.00095 -0.00096 2.00219 A10 2.11429 -0.00120 0.00000 -0.00269 -0.00271 2.11158 A11 2.09734 -0.00024 0.00000 0.00102 0.00103 2.09837 A12 2.00317 -0.00051 0.00000 -0.00097 -0.00098 2.00219 A13 2.01114 -0.00071 0.00000 -0.00114 -0.00115 2.00999 A14 2.09756 -0.00093 0.00000 0.00097 0.00099 2.09855 A15 2.09755 -0.00074 0.00000 0.00098 0.00100 2.09854 A16 2.09759 -0.00093 0.00000 0.00095 0.00097 2.09856 A17 2.09753 -0.00074 0.00000 0.00097 0.00099 2.09853 A18 2.01111 -0.00070 0.00000 -0.00112 -0.00113 2.00998 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D2 2.94510 -0.00080 0.00000 -0.01804 -0.01806 2.92704 D3 -2.94505 0.00080 0.00000 0.01803 0.01806 -2.92699 D4 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00005 D5 2.96228 0.00263 0.00000 0.01763 0.01761 2.97988 D6 -0.58848 -0.00306 0.00000 0.00992 0.00991 -0.57857 D7 0.01920 0.00334 0.00000 0.03547 0.03545 0.05464 D8 2.75162 -0.00235 0.00000 0.02776 0.02775 2.77938 D9 0.58827 0.00307 0.00000 -0.00979 -0.00978 0.57849 D10 -2.96244 -0.00262 0.00000 -0.01753 -0.01751 -2.97995 D11 -2.75169 0.00235 0.00000 -0.02771 -0.02770 -2.77939 D12 -0.01922 -0.00334 0.00000 -0.03545 -0.03543 -0.05465 D13 -0.00022 0.00000 0.00000 0.00010 0.00010 -0.00012 D14 -2.71100 0.00649 0.00000 -0.00177 -0.00184 -2.71283 D15 2.71060 -0.00648 0.00000 0.00199 0.00206 2.71267 D16 -0.00017 0.00001 0.00000 0.00012 0.00012 -0.00005 Item Value Threshold Converged? Maximum Force 0.015317 0.000450 NO RMS Force 0.003813 0.000300 NO Maximum Displacement 0.072594 0.001800 NO RMS Displacement 0.026816 0.001200 NO Predicted change in Energy=-1.016510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305102 -0.701356 -0.267862 2 6 0 1.304013 0.703323 -0.267820 3 1 0 1.876134 -1.215091 -1.042771 4 1 0 1.874247 1.218008 -1.042684 5 6 0 0.420577 -1.432773 0.510667 6 1 0 0.338901 -2.510686 0.381504 7 1 0 0.091001 -1.064709 1.479106 8 6 0 0.418380 1.433294 0.510816 9 1 0 0.089394 1.064575 1.479212 10 1 0 0.335025 2.511094 0.381809 11 6 0 -1.521973 -0.696271 -0.261560 12 1 0 -2.042799 -1.244784 0.521195 13 1 0 -1.373272 -1.243327 -1.188394 14 6 0 -1.522980 0.694059 -0.261611 15 1 0 -2.044688 1.241883 0.521038 16 1 0 -1.375024 1.241245 -1.188488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404679 0.000000 3 H 1.091094 2.146668 0.000000 4 H 2.146679 1.091093 2.433100 0.000000 5 C 1.386890 2.439140 2.139907 3.398926 0.000000 6 H 2.151487 3.418028 2.463780 4.276536 1.088692 7 H 2.158232 2.765697 3.093408 3.840597 1.087182 8 C 2.439128 1.386894 3.398915 2.139920 2.866068 9 H 2.765633 2.158222 3.840536 3.093413 2.698983 10 H 3.418033 2.151508 4.276552 2.463829 3.946899 11 C 2.827086 3.153585 3.525138 3.976045 2.216364 12 H 3.482293 3.952064 4.219586 4.884088 2.470561 13 H 2.883539 3.435805 3.252790 4.077473 2.478022 14 C 3.153612 2.827015 3.976059 3.525018 2.982825 15 H 3.952168 3.482260 4.884165 4.219461 3.637502 16 H 3.435742 2.883440 4.077358 3.252624 3.641659 6 7 8 9 10 6 H 0.000000 7 H 1.832220 0.000000 8 C 3.946899 2.699033 0.000000 9 H 3.748294 2.129285 1.087188 0.000000 10 H 5.021781 3.748329 1.088689 1.832224 0.000000 11 C 2.677403 2.401531 2.982714 2.954212 3.761589 12 H 2.700836 2.345874 3.637253 3.285906 4.447481 13 H 2.646189 3.048205 3.641652 3.818629 4.413558 14 C 3.761727 2.954369 2.216301 2.401561 2.677272 15 H 4.447779 3.286248 2.470515 2.346026 2.700614 16 H 4.413547 3.818731 2.478067 3.048336 2.646245 11 12 13 14 15 11 C 0.000000 12 H 1.088500 0.000000 13 H 1.086464 1.836018 0.000000 14 C 1.390330 2.154555 2.152859 0.000000 15 H 2.154560 2.486667 3.090182 1.088499 0.000000 16 H 2.152848 3.090191 2.484573 1.086464 1.836009 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295981 -0.702106 -0.291015 2 6 0 1.295698 0.702573 -0.291004 3 1 0 1.853815 -1.216189 -1.075251 4 1 0 1.853324 1.216911 -1.075219 5 6 0 0.424044 -1.432996 0.502074 6 1 0 0.339624 -2.510865 0.374319 7 1 0 0.110754 -1.064717 1.475822 8 6 0 0.423493 1.433072 0.502157 9 1 0 0.110369 1.064567 1.475879 10 1 0 0.338632 2.510916 0.374509 11 6 0 -1.530599 -0.695399 -0.237921 12 1 0 -2.038712 -1.243593 0.553367 13 1 0 -1.397573 -1.242565 -1.167070 14 6 0 -1.530810 0.694931 -0.238005 15 1 0 -2.039178 1.243075 0.553153 16 1 0 -1.397902 1.242008 -1.167223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3314882 3.6075608 2.3261098 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 225.5452334841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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 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= 5707291. 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) = -234.494020784 A.U. after 13 cycles Convg = 0.3150D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007519563 0.002353128 -0.002153792 2 6 0.007525375 -0.002338309 -0.002142082 3 1 -0.001361404 0.000762867 0.001078353 4 1 -0.001360223 -0.000765439 0.001078292 5 6 -0.007324289 -0.001741312 0.000377619 6 1 0.001424597 0.001198976 0.001449879 7 1 0.001780147 -0.001217361 -0.001115798 8 6 -0.007329707 0.001727223 0.000374598 9 1 0.001777816 0.001222963 -0.001118592 10 1 0.001429393 -0.001195249 0.001449024 11 6 0.002035914 -0.009367609 0.001593837 12 1 -0.001480187 0.001121079 -0.002368591 13 1 -0.002594490 0.001203711 0.001134223 14 6 0.002025118 0.009365773 0.001595275 15 1 -0.001475864 -0.001124004 -0.002365696 16 1 -0.002591759 -0.001206438 0.001133451 ------------------------------------------------------------------- Cartesian Forces: Max 0.009367609 RMS 0.003237276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006662717 RMS 0.001710485 Search for a saddle point. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02771 0.00352 0.01136 0.01849 0.01992 Eigenvalues --- 0.02041 0.02046 0.02328 0.02489 0.02560 Eigenvalues --- 0.02775 0.02807 0.02918 0.03341 0.03985 Eigenvalues --- 0.09228 0.10572 0.11036 0.11071 0.11113 Eigenvalues --- 0.11743 0.13337 0.13473 0.13719 0.14770 Eigenvalues --- 0.16696 0.17915 0.21369 0.31281 0.31717 Eigenvalues --- 0.32438 0.32492 0.33005 0.33015 0.33707 Eigenvalues --- 0.33927 0.34345 0.37912 0.37918 0.51595 Eigenvalues --- 0.53131 0.547821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.07327 0.00220 -0.08408 0.17423 0.00220 R6 R7 R8 R9 R10 1 -0.08410 0.17422 -0.01336 -0.01102 0.40202 R11 R12 R13 R14 R15 1 0.09932 0.11090 0.22682 0.11271 -0.01103 R16 R17 R18 R19 R20 1 -0.01336 0.40207 0.09929 0.11102 0.11281 R21 R22 R23 R24 R25 1 0.22676 -0.00738 -0.00900 -0.10680 -0.00738 R26 A1 A2 A3 A4 1 -0.00900 -0.02770 0.03551 -0.00665 -0.02770 A5 A6 A7 A8 A9 1 0.03552 -0.00666 0.04448 0.04906 0.01351 A10 A11 A12 A13 A14 1 0.04909 0.04447 0.01351 0.00595 0.05413 A15 A16 A17 A18 D1 1 0.05018 0.05414 0.05019 0.00595 0.00001 D2 D3 D4 D5 D6 1 0.00516 -0.00512 0.00002 -0.09052 0.21204 D7 D8 D9 D10 D11 1 -0.09325 0.20931 -0.21203 0.09060 -0.20929 D12 D13 D14 D15 D16 1 0.09334 0.00004 -0.29654 0.29662 0.00004 RFO step: Lambda0=1.023947671D-03 Lambda=-1.90159243D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.02911222 RMS(Int)= 0.00019496 Iteration 2 RMS(Cart)= 0.00019474 RMS(Int)= 0.00003083 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65446 -0.00098 0.00000 0.00644 0.00645 2.66090 R2 2.06187 -0.00184 0.00000 -0.00464 -0.00464 2.05723 R3 2.62084 0.00418 0.00000 0.00217 0.00219 2.62303 R4 5.34242 0.00233 0.00000 0.10580 0.10576 5.44818 R5 2.06187 -0.00184 0.00000 -0.00464 -0.00464 2.05723 R6 2.62085 0.00417 0.00000 0.00216 0.00219 2.62304 R7 5.34228 0.00232 0.00000 0.10589 0.10585 5.44813 R8 2.05733 -0.00150 0.00000 -0.00368 -0.00368 2.05365 R9 2.05448 -0.00181 0.00000 -0.00522 -0.00521 2.04926 R10 4.18832 -0.00142 0.00000 0.07947 0.07946 4.26778 R11 4.66868 0.00075 0.00000 0.08653 0.08657 4.75525 R12 4.68278 0.00056 0.00000 0.07996 0.08000 4.76278 R13 5.05956 0.00006 0.00000 0.10125 0.10125 5.16081 R14 4.53824 -0.00035 0.00000 0.03052 0.03049 4.56872 R15 2.05449 -0.00181 0.00000 -0.00523 -0.00522 2.04927 R16 2.05732 -0.00150 0.00000 -0.00368 -0.00368 2.05365 R17 4.18820 -0.00142 0.00000 0.07952 0.07951 4.26771 R18 4.66860 0.00075 0.00000 0.08655 0.08659 4.75519 R19 4.68287 0.00055 0.00000 0.07987 0.07992 4.76278 R20 4.53829 -0.00035 0.00000 0.03048 0.03045 4.56874 R21 5.05931 0.00007 0.00000 0.10137 0.10137 5.16068 R22 2.05697 -0.00189 0.00000 -0.00393 -0.00395 2.05302 R23 2.05312 -0.00218 0.00000 -0.00434 -0.00435 2.04877 R24 2.62734 0.00666 0.00000 0.00294 0.00294 2.63028 R25 2.05697 -0.00189 0.00000 -0.00393 -0.00395 2.05302 R26 2.05312 -0.00217 0.00000 -0.00433 -0.00435 2.04877 A1 2.06153 -0.00006 0.00000 -0.00209 -0.00211 2.05942 A2 2.12571 0.00040 0.00000 0.00348 0.00344 2.12915 A3 2.07619 -0.00040 0.00000 -0.00343 -0.00344 2.07275 A4 2.06155 -0.00006 0.00000 -0.00211 -0.00212 2.05943 A5 2.12568 0.00040 0.00000 0.00349 0.00346 2.12914 A6 2.07620 -0.00040 0.00000 -0.00344 -0.00345 2.07275 A7 2.09833 -0.00018 0.00000 -0.00085 -0.00091 2.09743 A8 2.11161 -0.00064 0.00000 -0.00362 -0.00369 2.10792 A9 2.00219 -0.00026 0.00000 -0.00253 -0.00259 1.99960 A10 2.11158 -0.00064 0.00000 -0.00360 -0.00367 2.10791 A11 2.09837 -0.00018 0.00000 -0.00088 -0.00093 2.09743 A12 2.00219 -0.00026 0.00000 -0.00254 -0.00260 1.99959 A13 2.00999 -0.00028 0.00000 -0.00138 -0.00141 2.00858 A14 2.09855 -0.00052 0.00000 -0.00173 -0.00173 2.09682 A15 2.09854 -0.00041 0.00000 -0.00119 -0.00119 2.09735 A16 2.09856 -0.00052 0.00000 -0.00174 -0.00174 2.09682 A17 2.09853 -0.00041 0.00000 -0.00118 -0.00118 2.09734 A18 2.00998 -0.00028 0.00000 -0.00137 -0.00140 2.00858 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 2.92704 -0.00038 0.00000 -0.01147 -0.01148 2.91556 D3 -2.92699 0.00038 0.00000 0.01144 0.01146 -2.91554 D4 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D5 2.97988 0.00139 0.00000 0.02326 0.02325 3.00314 D6 -0.57857 -0.00168 0.00000 0.00309 0.00307 -0.57550 D7 0.05464 0.00173 0.00000 0.03461 0.03461 0.08925 D8 2.77938 -0.00134 0.00000 0.01444 0.01443 2.79381 D9 0.57849 0.00168 0.00000 -0.00300 -0.00298 0.57551 D10 -2.97995 -0.00139 0.00000 -0.02320 -0.02319 -3.00314 D11 -2.77939 0.00134 0.00000 -0.01441 -0.01440 -2.79380 D12 -0.05465 -0.00173 0.00000 -0.03461 -0.03461 -0.08925 D13 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00002 D14 -2.71283 0.00332 0.00000 0.01189 0.01182 -2.70102 D15 2.71267 -0.00332 0.00000 -0.01173 -0.01166 2.70101 D16 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 Item Value Threshold Converged? Maximum Force 0.006663 0.000450 NO RMS Force 0.001710 0.000300 NO Maximum Displacement 0.082858 0.001800 NO RMS Displacement 0.029150 0.001200 NO Predicted change in Energy=-4.766685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329754 -0.703050 -0.260002 2 6 0 1.328689 0.705039 -0.259957 3 1 0 1.901502 -1.213615 -1.033022 4 1 0 1.899654 1.216521 -1.032949 5 6 0 0.436176 -1.439123 0.505765 6 1 0 0.375205 -2.517737 0.387927 7 1 0 0.093813 -1.070440 1.466408 8 6 0 0.434002 1.439703 0.505870 9 1 0 0.092220 1.070433 1.466496 10 1 0 0.371389 2.518232 0.388113 11 6 0 -1.553291 -0.697095 -0.263551 12 1 0 -2.072503 -1.242987 0.519207 13 1 0 -1.417026 -1.241824 -1.190969 14 6 0 -1.554318 0.694791 -0.263518 15 1 0 -2.074355 1.239877 0.519254 16 1 0 -1.418870 1.239758 -1.190917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408090 0.000000 3 H 1.088638 2.146388 0.000000 4 H 2.146390 1.088638 2.430137 0.000000 5 C 1.388050 2.445473 2.136797 3.400273 0.000000 6 H 2.150364 3.422744 2.459556 4.276392 1.086744 7 H 2.154766 2.767234 3.087943 3.839016 1.084424 8 C 2.445470 1.388051 3.400271 2.136799 2.878826 9 H 2.767224 2.154764 3.839006 3.087942 2.709092 10 H 3.422744 2.150369 4.276395 2.459566 3.959633 11 C 2.883053 3.204965 3.576936 4.022030 2.258413 12 H 3.531863 3.996250 4.266497 4.923048 2.516371 13 H 2.949877 3.492279 3.322404 4.131440 2.520355 14 C 3.204972 2.883028 4.022045 3.576892 3.017855 15 H 3.996269 3.531845 4.923070 4.266454 3.671510 16 H 3.492283 2.949863 4.131446 3.322364 3.673735 6 7 8 9 10 6 H 0.000000 7 H 1.826738 0.000000 8 C 3.959634 2.709092 0.000000 9 H 3.757440 2.140874 1.084425 0.000000 10 H 5.035971 3.757437 1.086744 1.826736 0.000000 11 C 2.730981 2.417663 3.017821 2.970677 3.803601 12 H 2.762879 2.370630 3.671453 3.306856 4.487377 13 H 2.707944 3.061644 3.673711 3.832294 4.453083 14 C 3.803653 2.970694 2.258377 2.417673 2.730917 15 H 4.487455 3.306905 2.516339 2.370659 2.762797 16 H 4.453114 3.832311 2.520357 3.061684 2.707925 11 12 13 14 15 11 C 0.000000 12 H 1.086411 0.000000 13 H 1.084160 1.831490 0.000000 14 C 1.391886 2.153173 2.151625 0.000000 15 H 2.153172 2.482864 3.084767 1.086411 0.000000 16 H 2.151621 3.084766 2.481583 1.084160 1.831487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317179 -0.703976 -0.290830 2 6 0 1.317095 0.704114 -0.290828 3 1 0 1.871483 -1.214963 -1.076179 4 1 0 1.871327 1.215174 -1.076179 5 6 0 0.440098 -1.439402 0.494383 6 1 0 0.375807 -2.517977 0.377961 7 1 0 0.119140 -1.070451 1.462286 8 6 0 0.439928 1.439424 0.494400 9 1 0 0.119038 1.070423 1.462308 10 1 0 0.375497 2.517993 0.377995 11 6 0 -1.565245 -0.696013 -0.231155 12 1 0 -2.067547 -1.241519 0.562826 13 1 0 -1.449729 -1.240867 -1.161313 14 6 0 -1.565304 0.695873 -0.231165 15 1 0 -2.067670 1.241345 0.562798 16 1 0 -1.449847 1.240716 -1.161336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3218528 3.4922633 2.2681010 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 224.1128705009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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 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= 5707291. 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) = -234.494530215 A.U. after 12 cycles Convg = 0.6529D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001018815 0.000303078 -0.000172111 2 6 0.001019478 -0.000301217 -0.000170754 3 1 -0.000076193 0.000053143 0.000097931 4 1 -0.000075937 -0.000053357 0.000098055 5 6 -0.000665990 -0.000067512 -0.000103866 6 1 0.000247198 0.000054025 0.000243503 7 1 0.000214134 -0.000172861 -0.000028932 8 6 -0.000666781 0.000066690 -0.000104423 9 1 0.000213325 0.000173270 -0.000029549 10 1 0.000248358 -0.000053164 0.000243432 11 6 0.000136504 -0.000907634 0.000223910 12 1 -0.000393347 0.000128221 -0.000309142 13 1 -0.000481259 0.000149993 0.000048129 14 6 0.000135050 0.000906512 0.000224356 15 1 -0.000393206 -0.000128851 -0.000308636 16 1 -0.000480149 -0.000150335 0.000048096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019478 RMS 0.000368047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000651129 RMS 0.000222910 Search for a saddle point. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.02704 0.00352 0.01136 0.01848 0.01910 Eigenvalues --- 0.02025 0.02046 0.02328 0.02490 0.02560 Eigenvalues --- 0.02772 0.02807 0.02917 0.03341 0.03910 Eigenvalues --- 0.09225 0.10569 0.11034 0.11065 0.11111 Eigenvalues --- 0.11740 0.13335 0.13470 0.13715 0.14767 Eigenvalues --- 0.16690 0.17905 0.21366 0.31264 0.31691 Eigenvalues --- 0.32432 0.32487 0.32993 0.33014 0.33706 Eigenvalues --- 0.33916 0.34341 0.37900 0.37910 0.51584 Eigenvalues --- 0.53128 0.547791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.07290 0.00215 -0.08382 0.17656 0.00215 R6 R7 R8 R9 R10 1 -0.08384 0.17654 -0.01396 -0.01111 0.40147 R11 R12 R13 R14 R15 1 0.09882 0.11067 0.22539 0.11054 -0.01112 R16 R17 R18 R19 R20 1 -0.01396 0.40152 0.09879 0.11078 0.11063 R21 R22 R23 R24 R25 1 0.22535 -0.00785 -0.00963 -0.10632 -0.00785 R26 A1 A2 A3 A4 1 -0.00963 -0.02732 0.03494 -0.00615 -0.02733 A5 A6 A7 A8 A9 1 0.03495 -0.00616 0.04686 0.05108 0.01520 A10 A11 A12 A13 A14 1 0.05112 0.04685 0.01521 0.00686 0.05553 A15 A16 A17 A18 D1 1 0.05149 0.05553 0.05150 0.00686 0.00001 D2 D3 D4 D5 D6 1 0.00637 -0.00634 0.00002 -0.09185 0.21168 D7 D8 D9 D10 D11 1 -0.09567 0.20786 -0.21167 0.09193 -0.20785 D12 D13 D14 D15 D16 1 0.09576 0.00003 -0.29711 0.29716 0.00003 RFO step: Lambda0=1.438877482D-05 Lambda=-7.34941701D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750430 RMS(Int)= 0.00001683 Iteration 2 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66090 -0.00019 0.00000 0.00036 0.00036 2.66127 R2 2.05723 -0.00013 0.00000 -0.00035 -0.00035 2.05688 R3 2.62303 0.00041 0.00000 0.00101 0.00101 2.62405 R4 5.44818 0.00050 0.00000 0.02199 0.02199 5.47017 R5 2.05723 -0.00013 0.00000 -0.00035 -0.00035 2.05688 R6 2.62304 0.00041 0.00000 0.00101 0.00101 2.62405 R7 5.44813 0.00050 0.00000 0.02203 0.02202 5.47015 R8 2.05365 -0.00014 0.00000 -0.00007 -0.00007 2.05358 R9 2.04926 -0.00012 0.00000 -0.00026 -0.00026 2.04900 R10 4.26778 -0.00015 0.00000 0.01145 0.01145 4.27924 R11 4.75525 0.00024 0.00000 0.01995 0.01995 4.77520 R12 4.76278 0.00020 0.00000 0.01802 0.01802 4.78080 R13 5.16081 0.00008 0.00000 0.01927 0.01927 5.18008 R14 4.56872 -0.00009 0.00000 0.00398 0.00398 4.57270 R15 2.04927 -0.00012 0.00000 -0.00027 -0.00026 2.04900 R16 2.05365 -0.00014 0.00000 -0.00007 -0.00007 2.05358 R17 4.26771 -0.00015 0.00000 0.01150 0.01150 4.27922 R18 4.75519 0.00024 0.00000 0.01999 0.01999 4.77519 R19 4.76278 0.00020 0.00000 0.01800 0.01801 4.78079 R20 4.56874 -0.00009 0.00000 0.00397 0.00396 4.57270 R21 5.16068 0.00008 0.00000 0.01936 0.01936 5.18004 R22 2.05302 -0.00020 0.00000 -0.00007 -0.00007 2.05295 R23 2.04877 -0.00027 0.00000 -0.00016 -0.00016 2.04861 R24 2.63028 0.00065 0.00000 0.00117 0.00117 2.63146 R25 2.05302 -0.00020 0.00000 -0.00007 -0.00007 2.05295 R26 2.04877 -0.00027 0.00000 -0.00016 -0.00016 2.04861 A1 2.05942 0.00001 0.00000 0.00014 0.00014 2.05956 A2 2.12915 0.00001 0.00000 0.00006 0.00006 2.12921 A3 2.07275 -0.00001 0.00000 -0.00011 -0.00011 2.07264 A4 2.05943 0.00001 0.00000 0.00014 0.00014 2.05956 A5 2.12914 0.00001 0.00000 0.00007 0.00007 2.12921 A6 2.07275 -0.00001 0.00000 -0.00012 -0.00012 2.07264 A7 2.09743 -0.00004 0.00000 -0.00097 -0.00099 2.09644 A8 2.10792 -0.00007 0.00000 -0.00110 -0.00111 2.10681 A9 1.99960 -0.00008 0.00000 -0.00140 -0.00141 1.99818 A10 2.10791 -0.00007 0.00000 -0.00109 -0.00111 2.10681 A11 2.09743 -0.00004 0.00000 -0.00098 -0.00099 2.09644 A12 1.99959 -0.00008 0.00000 -0.00140 -0.00141 1.99818 A13 2.00858 -0.00006 0.00000 -0.00093 -0.00094 2.00764 A14 2.09682 -0.00008 0.00000 -0.00139 -0.00140 2.09542 A15 2.09735 -0.00006 0.00000 -0.00122 -0.00124 2.09611 A16 2.09682 -0.00008 0.00000 -0.00139 -0.00140 2.09542 A17 2.09734 -0.00006 0.00000 -0.00122 -0.00123 2.09611 A18 2.00858 -0.00006 0.00000 -0.00092 -0.00094 2.00764 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.91556 -0.00002 0.00000 0.00044 0.00043 2.91599 D3 -2.91554 0.00002 0.00000 -0.00045 -0.00045 -2.91598 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 3.00314 0.00023 0.00000 0.00656 0.00656 3.00970 D6 -0.57550 -0.00027 0.00000 -0.00297 -0.00298 -0.57847 D7 0.08925 0.00024 0.00000 0.00609 0.00609 0.09534 D8 2.79381 -0.00026 0.00000 -0.00345 -0.00345 2.79035 D9 0.57551 0.00027 0.00000 0.00297 0.00297 0.57847 D10 -3.00314 -0.00023 0.00000 -0.00656 -0.00656 -3.00970 D11 -2.79380 0.00026 0.00000 0.00344 0.00344 -2.79035 D12 -0.08925 -0.00024 0.00000 -0.00608 -0.00608 -0.09534 D13 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D14 -2.70102 0.00052 0.00000 0.00941 0.00940 -2.69162 D15 2.70101 -0.00052 0.00000 -0.00941 -0.00940 2.69161 D16 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.023092 0.001800 NO RMS Displacement 0.007510 0.001200 NO Predicted change in Energy=-2.967206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335536 -0.703142 -0.259107 2 6 0 1.334478 0.705140 -0.259060 3 1 0 1.910703 -1.213755 -1.029294 4 1 0 1.908874 1.216668 -1.029215 5 6 0 0.438454 -1.439569 0.503186 6 1 0 0.383081 -2.518808 0.388676 7 1 0 0.094908 -1.071283 1.463402 8 6 0 0.436292 1.440167 0.503285 9 1 0 0.093306 1.071302 1.463479 10 1 0 0.379296 2.519330 0.388848 11 6 0 -1.559143 -0.697418 -0.262754 12 1 0 -2.080688 -1.241984 0.519325 13 1 0 -1.429241 -1.240942 -1.191693 14 6 0 -1.560183 0.695088 -0.262710 15 1 0 -2.082541 1.238825 0.519402 16 1 0 -1.431090 1.238864 -1.191614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408283 0.000000 3 H 1.088453 2.146498 0.000000 4 H 2.146498 1.088453 2.430424 0.000000 5 C 1.388586 2.446151 2.137055 3.400880 0.000000 6 H 2.150218 3.423239 2.459152 4.276943 1.086709 7 H 2.154466 2.767506 3.087222 3.839053 1.084285 8 C 2.446151 1.388587 3.400880 2.137055 2.879737 9 H 2.767506 2.154466 3.839053 3.087222 2.710306 10 H 3.423239 2.150219 4.276944 2.459154 3.960991 11 C 2.894688 3.215623 3.590824 4.034642 2.264474 12 H 3.544982 4.007560 4.281380 4.935539 2.526930 13 H 2.966975 3.506450 3.344000 4.148405 2.529891 14 C 3.215626 2.894681 4.034647 3.590812 3.022896 15 H 4.007564 3.544975 4.935545 4.281366 3.678243 16 H 3.506448 2.966966 4.148405 3.343983 3.679883 6 7 8 9 10 6 H 0.000000 7 H 1.825762 0.000000 8 C 3.960991 2.710304 0.000000 9 H 3.758731 2.142585 1.084285 0.000000 10 H 5.038139 3.758729 1.086709 1.825762 0.000000 11 C 2.741178 2.419768 3.022888 2.973018 3.811771 12 H 2.778039 2.377738 3.678230 3.311942 4.496223 13 H 2.723053 3.066161 3.679879 3.835956 4.461901 14 C 3.811784 2.973021 2.264465 2.419770 2.741161 15 H 4.496242 3.311952 2.526919 2.377742 2.778017 16 H 4.461909 3.835956 2.529886 3.066166 2.723040 11 12 13 14 15 11 C 0.000000 12 H 1.086374 0.000000 13 H 1.084076 1.830838 0.000000 14 C 1.392506 2.152847 2.151364 0.000000 15 H 2.152847 2.480810 3.082839 1.086374 0.000000 16 H 2.151364 3.082839 2.479807 1.084076 1.830837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322421 -0.704125 -0.290106 2 6 0 1.322399 0.704158 -0.290106 3 1 0 1.880037 -1.215186 -1.072800 4 1 0 1.879996 1.215238 -1.072801 5 6 0 0.441877 -1.439865 0.491878 6 1 0 0.383191 -2.519067 0.378674 7 1 0 0.119924 -1.071295 1.459439 8 6 0 0.441834 1.439871 0.491882 9 1 0 0.119898 1.071291 1.459445 10 1 0 0.383114 2.519072 0.378680 11 6 0 -1.571626 -0.696271 -0.229730 12 1 0 -2.076145 -1.240426 0.563720 13 1 0 -1.462701 -1.239921 -1.161288 14 6 0 -1.571641 0.696235 -0.229732 15 1 0 -2.076174 1.240384 0.563714 16 1 0 -1.462725 1.239886 -1.161291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3241298 3.4692079 2.2567057 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 223.8335516454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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 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= 5707291. 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) = -234.494560533 A.U. after 11 cycles Convg = 0.4138D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019062 0.000000307 0.000012490 2 6 0.000019183 0.000000016 0.000012659 3 1 -0.000015695 0.000002475 0.000001704 4 1 -0.000015600 -0.000002528 0.000001805 5 6 0.000122987 0.000003700 0.000048953 6 1 -0.000023971 0.000031761 0.000001650 7 1 -0.000019850 -0.000018563 -0.000039955 8 6 0.000122958 -0.000003521 0.000048693 9 1 -0.000019950 0.000018464 -0.000040027 10 1 -0.000023625 -0.000031756 0.000001658 11 6 -0.000098139 0.000038674 -0.000042265 12 1 0.000027252 -0.000003401 -0.000026408 13 1 -0.000011975 0.000006700 0.000043746 14 6 -0.000097730 -0.000038896 -0.000041980 15 1 0.000027147 0.000003357 -0.000026321 16 1 -0.000012055 -0.000006790 0.000043601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122987 RMS 0.000040118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050439 RMS 0.000023970 Search for a saddle point. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.02851 0.00352 0.01136 0.01848 0.01984 Eigenvalues --- 0.02046 0.02068 0.02328 0.02492 0.02560 Eigenvalues --- 0.02772 0.02807 0.02912 0.03340 0.03880 Eigenvalues --- 0.09223 0.10567 0.11033 0.11058 0.11110 Eigenvalues --- 0.11738 0.13335 0.13470 0.13714 0.14766 Eigenvalues --- 0.16689 0.17901 0.21365 0.31263 0.31686 Eigenvalues --- 0.32427 0.32486 0.32977 0.33013 0.33706 Eigenvalues --- 0.33912 0.34339 0.37900 0.37909 0.51579 Eigenvalues --- 0.53126 0.547761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.07216 0.00187 -0.08344 0.18568 0.00187 R6 R7 R8 R9 R10 1 -0.08347 0.18570 -0.01440 -0.01181 0.40250 R11 R12 R13 R14 R15 1 0.10578 0.11874 0.22860 0.10967 -0.01182 R16 R17 R18 R19 R20 1 -0.01439 0.40259 0.10580 0.11885 0.10973 R21 R22 R23 R24 R25 1 0.22865 -0.00818 -0.01025 -0.10571 -0.00818 R26 A1 A2 A3 A4 1 -0.01025 -0.02652 0.03408 -0.00629 -0.02653 A5 A6 A7 A8 A9 1 0.03409 -0.00629 0.04735 0.05211 0.01419 A10 A11 A12 A13 A14 1 0.05215 0.04733 0.01420 0.00563 0.05596 A15 A16 A17 A18 D1 1 0.05201 0.05596 0.05200 0.00563 0.00000 D2 D3 D4 D5 D6 1 0.00537 -0.00536 0.00001 -0.08942 0.20791 D7 D8 D9 D10 D11 1 -0.09236 0.20498 -0.20791 0.08950 -0.20496 D12 D13 D14 D15 D16 1 0.09244 0.00004 -0.28884 0.28892 0.00003 RFO step: Lambda0=3.908733875D-07 Lambda=-2.08753397D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033833 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66127 -0.00003 0.00000 -0.00027 -0.00027 2.66100 R2 2.05688 -0.00001 0.00000 -0.00004 -0.00004 2.05684 R3 2.62405 -0.00004 0.00000 0.00020 0.00020 2.62425 R4 5.47017 0.00004 0.00000 -0.00033 -0.00033 5.46984 R5 2.05688 -0.00001 0.00000 -0.00004 -0.00004 2.05684 R6 2.62405 -0.00004 0.00000 0.00020 0.00020 2.62425 R7 5.47015 0.00004 0.00000 -0.00032 -0.00032 5.46983 R8 2.05358 -0.00002 0.00000 -0.00007 -0.00007 2.05351 R9 2.04900 -0.00003 0.00000 -0.00009 -0.00009 2.04891 R10 4.27924 0.00005 0.00000 -0.00147 -0.00147 4.27776 R11 4.77520 0.00000 0.00000 -0.00089 -0.00089 4.77432 R12 4.78080 0.00002 0.00000 -0.00036 -0.00036 4.78044 R13 5.18008 -0.00001 0.00000 -0.00183 -0.00183 5.17824 R14 4.57270 0.00000 0.00000 -0.00097 -0.00097 4.57173 R15 2.04900 -0.00003 0.00000 -0.00009 -0.00009 2.04891 R16 2.05358 -0.00002 0.00000 -0.00007 -0.00007 2.05351 R17 4.27922 0.00005 0.00000 -0.00147 -0.00147 4.27775 R18 4.77519 0.00000 0.00000 -0.00088 -0.00088 4.77431 R19 4.78079 0.00002 0.00000 -0.00036 -0.00036 4.78043 R20 4.57270 0.00000 0.00000 -0.00098 -0.00098 4.57173 R21 5.18004 -0.00001 0.00000 -0.00182 -0.00182 5.17823 R22 2.05295 -0.00003 0.00000 -0.00007 -0.00007 2.05288 R23 2.04861 -0.00005 0.00000 -0.00009 -0.00009 2.04852 R24 2.63146 -0.00003 0.00000 0.00027 0.00027 2.63172 R25 2.05295 -0.00003 0.00000 -0.00007 -0.00007 2.05288 R26 2.04861 -0.00005 0.00000 -0.00009 -0.00009 2.04852 A1 2.05956 0.00001 0.00000 0.00014 0.00014 2.05971 A2 2.12921 -0.00001 0.00000 -0.00019 -0.00019 2.12902 A3 2.07264 0.00000 0.00000 -0.00002 -0.00002 2.07262 A4 2.05956 0.00001 0.00000 0.00014 0.00014 2.05971 A5 2.12921 -0.00001 0.00000 -0.00019 -0.00019 2.12902 A6 2.07264 0.00000 0.00000 -0.00002 -0.00002 2.07262 A7 2.09644 0.00001 0.00000 -0.00001 -0.00001 2.09643 A8 2.10681 0.00003 0.00000 0.00002 0.00002 2.10683 A9 1.99818 -0.00002 0.00000 -0.00017 -0.00017 1.99801 A10 2.10681 0.00003 0.00000 0.00002 0.00002 2.10683 A11 2.09644 0.00001 0.00000 -0.00001 -0.00001 2.09643 A12 1.99818 -0.00002 0.00000 -0.00017 -0.00017 1.99801 A13 2.00764 -0.00003 0.00000 -0.00026 -0.00026 2.00738 A14 2.09542 0.00002 0.00000 -0.00002 -0.00002 2.09540 A15 2.09611 0.00002 0.00000 -0.00007 -0.00007 2.09605 A16 2.09542 0.00002 0.00000 -0.00002 -0.00002 2.09540 A17 2.09611 0.00002 0.00000 -0.00007 -0.00007 2.09605 A18 2.00764 -0.00003 0.00000 -0.00025 -0.00026 2.00738 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.91599 -0.00001 0.00000 -0.00032 -0.00032 2.91568 D3 -2.91598 0.00001 0.00000 0.00031 0.00031 -2.91567 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.00970 -0.00001 0.00000 -0.00023 -0.00023 3.00946 D6 -0.57847 0.00002 0.00000 -0.00070 -0.00070 -0.57917 D7 0.09534 -0.00001 0.00000 0.00006 0.00006 0.09540 D8 2.79035 0.00002 0.00000 -0.00040 -0.00040 2.78995 D9 0.57847 -0.00002 0.00000 0.00070 0.00070 0.57917 D10 -3.00970 0.00001 0.00000 0.00023 0.00023 -3.00946 D11 -2.79035 -0.00002 0.00000 0.00040 0.00040 -2.78995 D12 -0.09534 0.00001 0.00000 -0.00006 -0.00006 -0.09540 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.69162 -0.00002 0.00000 0.00094 0.00094 -2.69068 D15 2.69161 0.00002 0.00000 -0.00093 -0.00093 2.69068 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000942 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy= 9.106281D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4083 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3886 -DE/DX = 0.0 ! ! R4 R(1,11) 2.8947 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3886 -DE/DX = 0.0 ! ! R7 R(2,14) 2.8947 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0867 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0843 -DE/DX = 0.0 ! ! R10 R(5,11) 2.2645 -DE/DX = 0.0001 ! ! R11 R(5,12) 2.5269 -DE/DX = 0.0 ! ! R12 R(5,13) 2.5299 -DE/DX = 0.0 ! ! R13 R(6,11) 2.7412 -DE/DX = 0.0 ! ! R14 R(7,11) 2.4198 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0843 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0867 -DE/DX = 0.0 ! ! R17 R(8,14) 2.2645 -DE/DX = 0.0001 ! ! R18 R(8,15) 2.5269 -DE/DX = 0.0 ! ! R19 R(8,16) 2.5299 -DE/DX = 0.0 ! ! R20 R(9,14) 2.4198 -DE/DX = 0.0 ! ! R21 R(10,14) 2.7412 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0864 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0841 -DE/DX = -0.0001 ! ! R24 R(11,14) 1.3925 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0864 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0841 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 118.0043 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.9946 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.7534 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.0044 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.9946 -DE/DX = 0.0 ! ! A6 A(4,2,8) 118.7534 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.1171 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.7112 -DE/DX = 0.0 ! ! A9 A(6,5,7) 114.4875 -DE/DX = 0.0 ! ! A10 A(2,8,9) 120.7112 -DE/DX = 0.0 ! ! A11 A(2,8,10) 120.1172 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.4874 -DE/DX = 0.0 ! ! A13 A(12,11,13) 115.0293 -DE/DX = 0.0 ! ! A14 A(12,11,14) 120.0588 -DE/DX = 0.0 ! ! A15 A(13,11,14) 120.0985 -DE/DX = 0.0 ! ! A16 A(11,14,15) 120.0588 -DE/DX = 0.0 ! ! A17 A(11,14,16) 120.0985 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.0293 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 167.074 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -167.0736 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 172.443 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -33.144 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 5.4624 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 159.8754 -DE/DX = 0.0 ! ! D9 D(1,2,8,9) 33.1442 -DE/DX = 0.0 ! ! D10 D(1,2,8,10) -172.4429 -DE/DX = 0.0 ! ! D11 D(4,2,8,9) -159.8753 -DE/DX = 0.0 ! ! D12 D(4,2,8,10) -5.4624 -DE/DX = 0.0 ! ! D13 D(12,11,14,15) -0.0002 -DE/DX = 0.0 ! ! D14 D(12,11,14,16) -154.2182 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) 154.2179 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335536 -0.703142 -0.259107 2 6 0 1.334478 0.705140 -0.259060 3 1 0 1.910703 -1.213755 -1.029294 4 1 0 1.908874 1.216668 -1.029215 5 6 0 0.438454 -1.439569 0.503186 6 1 0 0.383081 -2.518808 0.388676 7 1 0 0.094908 -1.071283 1.463402 8 6 0 0.436292 1.440167 0.503285 9 1 0 0.093306 1.071302 1.463479 10 1 0 0.379296 2.519330 0.388848 11 6 0 -1.559143 -0.697418 -0.262754 12 1 0 -2.080688 -1.241984 0.519325 13 1 0 -1.429241 -1.240942 -1.191693 14 6 0 -1.560183 0.695088 -0.262710 15 1 0 -2.082541 1.238825 0.519402 16 1 0 -1.431090 1.238864 -1.191614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408283 0.000000 3 H 1.088453 2.146498 0.000000 4 H 2.146498 1.088453 2.430424 0.000000 5 C 1.388586 2.446151 2.137055 3.400880 0.000000 6 H 2.150218 3.423239 2.459152 4.276943 1.086709 7 H 2.154466 2.767506 3.087222 3.839053 1.084285 8 C 2.446151 1.388587 3.400880 2.137055 2.879737 9 H 2.767506 2.154466 3.839053 3.087222 2.710306 10 H 3.423239 2.150219 4.276944 2.459154 3.960991 11 C 2.894688 3.215623 3.590824 4.034642 2.264474 12 H 3.544982 4.007560 4.281380 4.935539 2.526930 13 H 2.966975 3.506450 3.344000 4.148405 2.529891 14 C 3.215626 2.894681 4.034647 3.590812 3.022896 15 H 4.007564 3.544975 4.935545 4.281366 3.678243 16 H 3.506448 2.966966 4.148405 3.343983 3.679883 6 7 8 9 10 6 H 0.000000 7 H 1.825762 0.000000 8 C 3.960991 2.710304 0.000000 9 H 3.758731 2.142585 1.084285 0.000000 10 H 5.038139 3.758729 1.086709 1.825762 0.000000 11 C 2.741178 2.419768 3.022888 2.973018 3.811771 12 H 2.778039 2.377738 3.678230 3.311942 4.496223 13 H 2.723053 3.066161 3.679879 3.835956 4.461901 14 C 3.811784 2.973021 2.264465 2.419770 2.741161 15 H 4.496242 3.311952 2.526919 2.377742 2.778017 16 H 4.461909 3.835956 2.529886 3.066166 2.723040 11 12 13 14 15 11 C 0.000000 12 H 1.086374 0.000000 13 H 1.084076 1.830838 0.000000 14 C 1.392506 2.152847 2.151364 0.000000 15 H 2.152847 2.480810 3.082839 1.086374 0.000000 16 H 2.151364 3.082839 2.479807 1.084076 1.830837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322421 -0.704125 -0.290106 2 6 0 1.322399 0.704158 -0.290106 3 1 0 1.880037 -1.215186 -1.072800 4 1 0 1.879996 1.215238 -1.072801 5 6 0 0.441877 -1.439865 0.491878 6 1 0 0.383191 -2.519067 0.378674 7 1 0 0.119924 -1.071295 1.459439 8 6 0 0.441834 1.439871 0.491882 9 1 0 0.119898 1.071291 1.459445 10 1 0 0.383114 2.519072 0.378680 11 6 0 -1.571626 -0.696271 -0.229730 12 1 0 -2.076145 -1.240426 0.563720 13 1 0 -1.462701 -1.239921 -1.161288 14 6 0 -1.571641 0.696235 -0.229732 15 1 0 -2.076174 1.240384 0.563714 16 1 0 -1.462725 1.239886 -1.161291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3241298 3.4692079 2.2567057 ********************************************************************** 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 -- -10.18213 -10.18208 -10.17801 -10.17753 -10.17271 Alpha occ. eigenvalues -- -10.17230 -0.80345 -0.74210 -0.71362 -0.61985 Alpha occ. eigenvalues -- -0.57821 -0.51686 -0.48788 -0.46090 -0.42463 Alpha occ. eigenvalues -- -0.40427 -0.40198 -0.36242 -0.35205 -0.33810 Alpha occ. eigenvalues -- -0.33567 -0.22126 -0.21908 Alpha virt. eigenvalues -- -0.00730 0.02022 0.09538 0.11104 0.12469 Alpha virt. eigenvalues -- 0.14384 0.14514 0.15159 0.17161 0.20267 Alpha virt. eigenvalues -- 0.20456 0.23868 0.24924 0.29237 0.32281 Alpha virt. eigenvalues -- 0.36652 0.43184 0.49330 0.52391 0.54313 Alpha virt. eigenvalues -- 0.56863 0.59033 0.60277 0.64163 0.64747 Alpha virt. eigenvalues -- 0.66490 0.66927 0.70153 0.71133 0.74675 Alpha virt. eigenvalues -- 0.74913 0.84469 0.86510 0.87445 0.87591 Alpha virt. eigenvalues -- 0.91070 0.92640 0.94241 0.97217 0.98063 Alpha virt. eigenvalues -- 0.98807 1.01378 1.06036 1.10691 1.16657 Alpha virt. eigenvalues -- 1.18076 1.22267 1.27125 1.34218 1.56540 Alpha virt. eigenvalues -- 1.90528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867025 0.517893 0.369761 -0.040064 0.540790 -0.028069 2 C 0.517893 4.867026 -0.040064 0.369761 -0.058116 0.005960 3 H 0.369761 -0.040064 0.613015 -0.006858 -0.054066 -0.006766 4 H -0.040064 0.369761 -0.006858 0.613015 0.005779 -0.000163 5 C 0.540790 -0.058116 -0.054066 0.005779 5.072192 0.360407 6 H -0.028069 0.005960 -0.006766 -0.000163 0.360407 0.593312 7 H -0.035884 -0.012041 0.004928 0.000042 0.377145 -0.042789 8 C -0.058116 0.540789 0.005779 -0.054066 -0.024461 0.000382 9 H -0.012041 -0.035884 0.000042 0.004928 0.004517 -0.000074 10 H 0.005960 -0.028069 -0.000163 -0.006766 0.000382 -0.000009 11 C -0.014735 -0.023928 0.000581 -0.000056 0.094824 -0.005325 12 H 0.000364 0.000509 -0.000039 0.000005 -0.009116 0.000391 13 H -0.002826 0.000434 0.000389 -0.000005 -0.007423 -0.000881 14 C -0.023927 -0.014736 -0.000056 0.000581 -0.015351 0.001018 15 H 0.000509 0.000364 0.000005 -0.000039 0.000915 -0.000025 16 H 0.000434 -0.002826 -0.000005 0.000389 0.000606 -0.000024 7 8 9 10 11 12 1 C -0.035884 -0.058116 -0.012041 0.005960 -0.014735 0.000364 2 C -0.012041 0.540789 -0.035884 -0.028069 -0.023928 0.000509 3 H 0.004928 0.005779 0.000042 -0.000163 0.000581 -0.000039 4 H 0.000042 -0.054066 0.004928 -0.006766 -0.000056 0.000005 5 C 0.377145 -0.024461 0.004517 0.000382 0.094824 -0.009116 6 H -0.042789 0.000382 -0.000074 -0.000009 -0.005325 0.000391 7 H 0.581027 0.004517 0.005441 -0.000074 -0.014104 -0.003007 8 C 0.004517 5.072194 0.377145 0.360407 -0.015351 0.000915 9 H 0.005441 0.377145 0.581027 -0.042790 -0.006543 0.000448 10 H -0.000074 0.360407 -0.042790 0.593312 0.001018 -0.000025 11 C -0.014104 -0.015351 -0.006543 0.001018 5.036533 0.377474 12 H -0.003007 0.000915 0.000448 -0.000025 0.377474 0.588165 13 H 0.000908 0.000606 -0.000007 -0.000024 0.383634 -0.041910 14 C -0.006543 0.094824 -0.014105 -0.005326 0.528515 -0.040082 15 H 0.000448 -0.009116 -0.003007 0.000391 -0.040081 -0.008197 16 H -0.000007 -0.007423 0.000908 -0.000881 -0.035851 0.004614 13 14 15 16 1 C -0.002826 -0.023927 0.000509 0.000434 2 C 0.000434 -0.014736 0.000364 -0.002826 3 H 0.000389 -0.000056 0.000005 -0.000005 4 H -0.000005 0.000581 -0.000039 0.000389 5 C -0.007423 -0.015351 0.000915 0.000606 6 H -0.000881 0.001018 -0.000025 -0.000024 7 H 0.000908 -0.006543 0.000448 -0.000007 8 C 0.000606 0.094824 -0.009116 -0.007423 9 H -0.000007 -0.014105 -0.003007 0.000908 10 H -0.000024 -0.005326 0.000391 -0.000881 11 C 0.383634 0.528515 -0.040081 -0.035851 12 H -0.041910 -0.040082 -0.008197 0.004614 13 H 0.569318 -0.035851 0.004614 -0.008022 14 C -0.035851 5.036534 0.377474 0.383634 15 H 0.004614 0.377474 0.588165 -0.041910 16 H -0.008022 0.383634 -0.041910 0.569318 Mulliken atomic charges: 1 1 C -0.087074 2 C -0.087073 3 H 0.113516 4 H 0.113516 5 C -0.289024 6 H 0.122654 7 H 0.139994 8 C -0.289024 9 H 0.139994 10 H 0.122654 11 C -0.266605 12 H 0.129491 13 H 0.137048 14 C -0.266606 15 H 0.129491 16 H 0.137048 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026442 2 C 0.026443 3 H 0.000000 4 H 0.000000 5 C -0.026376 6 H 0.000000 7 H 0.000000 8 C -0.026376 9 H 0.000000 10 H 0.000000 11 C -0.000067 12 H 0.000000 13 H 0.000000 14 C -0.000067 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 615.4734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4486 Y= 0.0000 Z= 0.0165 Tot= 0.4489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8055 YY= -35.7587 ZZ= -36.9100 XY= -0.0001 XZ= -2.6011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9808 YY= 2.0660 ZZ= 0.9147 XY= -0.0001 XZ= -2.6011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1568 YYY= 0.0000 ZZZ= 0.2199 XYY= -1.1812 XXY= 0.0000 XXZ= -1.9798 XZZ= -1.1254 YZZ= 0.0000 YYZ= -1.0858 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.5763 YYYY= -315.7553 ZZZZ= -103.2119 XXXY= -0.0004 XXXZ= -17.1361 YYYX= -0.0004 YYYZ= -0.0002 ZZZX= -2.8423 ZZZY= 0.0000 XXYY= -122.5869 XXZZ= -83.0279 YYZZ= -72.2817 XXYZ= -0.0001 YYXZ= -4.2496 ZZXY= 0.0000 N-N= 2.238335516454D+02 E-N=-9.905327582110D+02 KE= 2.330419583719D+02 1|1|UNPC-UNK|FTS|RB3LYP|6-31G|C6H10|PCUSER|17-Dec-2010|0||# opt=(calcf c,ts,noeigen) freq rb3lyp/6-31g geom=connectivity||Title Card Required ||0,1|C,1.3355363405,-0.7031422705,-0.2591071085|C,1.3344784648,0.7051 403939,-0.2590598107|H,1.9107026946,-1.2137549,-1.0292937467|H,1.90887 37062,1.2166684302,-1.0292145728|C,0.4384535512,-1.43956871,0.50318558 51|H,0.3830805605,-2.5188080389,0.3886756159|H,0.094908419,-1.07128309 6,1.4634019758|C,0.4362921598,1.4401670964,0.5032850513|H,0.0933056635 ,1.0713016641,1.4634787603|H,0.3792957429,2.5193295921,0.3888480816|C, -1.5591434541,-0.6974181745,-0.2627539205|H,-2.0806876675,-1.241983927 ,0.5193254224|H,-1.4292414104,-1.2409423544,-1.1916926854|C,-1.5601826 677,0.6950875862,-0.2627098633|H,-2.0825413821,1.2388253653,0.51940188 17|H,-1.4310902313,1.2388640329,-1.191613766||Version=IA32W-G03RevE.01 |State=1-A|HF=-234.4945605|RMSD=4.138e-009|RMSF=4.012e-005|Thermal=0.| Dipole=-0.1766044,-0.0001284,0.0025995|PG=C01 [X(C6H10)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 6 minutes 53.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 13:23:44 2010. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G 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=1,6=6,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 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; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\dm108\mod3\transdielsalder1-frozen-6-31gdan.chk Charge = 0 Multiplicity = 1 C,0,1.3355363405,-0.7031422705,-0.2591071085 C,0,1.3344784648,0.7051403939,-0.2590598107 H,0,1.9107026946,-1.2137549,-1.0292937467 H,0,1.9088737062,1.2166684302,-1.0292145728 C,0,0.4384535512,-1.43956871,0.5031855851 H,0,0.3830805605,-2.5188080389,0.3886756159 H,0,0.094908419,-1.071283096,1.4634019758 C,0,0.4362921598,1.4401670964,0.5032850513 H,0,0.0933056635,1.0713016641,1.4634787603 H,0,0.3792957429,2.5193295921,0.3888480816 C,0,-1.5591434541,-0.6974181745,-0.2627539205 H,0,-2.0806876675,-1.241983927,0.5193254224 H,0,-1.4292414104,-1.2409423544,-1.1916926854 C,0,-1.5601826677,0.6950875862,-0.2627098633 H,0,-2.0825413821,1.2388253653,0.5194018817 H,0,-1.4310902313,1.2388640329,-1.191613766 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4083 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.8947 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3886 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.8947 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0867 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0843 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.2645 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.5269 calculate D2E/DX2 analytically ! ! R12 R(5,13) 2.5299 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.7412 calculate D2E/DX2 analytically ! ! R14 R(7,11) 2.4198 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.2645 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.5269 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.5299 calculate D2E/DX2 analytically ! ! R20 R(9,14) 2.4198 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.7412 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0864 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0841 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3925 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0864 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.0043 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.9946 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.7534 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.0044 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.9946 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 118.7534 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.1171 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.7112 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 114.4875 calculate D2E/DX2 analytically ! ! A10 A(2,8,9) 120.7112 calculate D2E/DX2 analytically ! ! A11 A(2,8,10) 120.1172 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.4874 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 115.0293 calculate D2E/DX2 analytically ! ! A14 A(12,11,14) 120.0588 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 120.0985 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 120.0588 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 120.0985 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 115.0293 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) 167.074 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -167.0736 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 172.443 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -33.144 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 5.4624 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 159.8754 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,9) 33.1442 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,10) -172.4429 calculate D2E/DX2 analytically ! ! D11 D(4,2,8,9) -159.8753 calculate D2E/DX2 analytically ! ! D12 D(4,2,8,10) -5.4624 calculate D2E/DX2 analytically ! ! D13 D(12,11,14,15) -0.0002 calculate D2E/DX2 analytically ! ! D14 D(12,11,14,16) -154.2182 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) 154.2179 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) -0.0001 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 1.335536 -0.703142 -0.259107 2 6 0 1.334478 0.705140 -0.259060 3 1 0 1.910703 -1.213755 -1.029294 4 1 0 1.908874 1.216668 -1.029215 5 6 0 0.438454 -1.439569 0.503186 6 1 0 0.383081 -2.518808 0.388676 7 1 0 0.094908 -1.071283 1.463402 8 6 0 0.436292 1.440167 0.503285 9 1 0 0.093306 1.071302 1.463479 10 1 0 0.379296 2.519330 0.388848 11 6 0 -1.559143 -0.697418 -0.262754 12 1 0 -2.080688 -1.241984 0.519325 13 1 0 -1.429241 -1.240942 -1.191693 14 6 0 -1.560183 0.695088 -0.262710 15 1 0 -2.082541 1.238825 0.519402 16 1 0 -1.431090 1.238864 -1.191614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408283 0.000000 3 H 1.088453 2.146498 0.000000 4 H 2.146498 1.088453 2.430424 0.000000 5 C 1.388586 2.446151 2.137055 3.400880 0.000000 6 H 2.150218 3.423239 2.459152 4.276943 1.086709 7 H 2.154466 2.767506 3.087222 3.839053 1.084285 8 C 2.446151 1.388587 3.400880 2.137055 2.879737 9 H 2.767506 2.154466 3.839053 3.087222 2.710306 10 H 3.423239 2.150219 4.276944 2.459154 3.960991 11 C 2.894688 3.215623 3.590824 4.034642 2.264474 12 H 3.544982 4.007560 4.281380 4.935539 2.526930 13 H 2.966975 3.506450 3.344000 4.148405 2.529891 14 C 3.215626 2.894681 4.034647 3.590812 3.022896 15 H 4.007564 3.544975 4.935545 4.281366 3.678243 16 H 3.506448 2.966966 4.148405 3.343983 3.679883 6 7 8 9 10 6 H 0.000000 7 H 1.825762 0.000000 8 C 3.960991 2.710304 0.000000 9 H 3.758731 2.142585 1.084285 0.000000 10 H 5.038139 3.758729 1.086709 1.825762 0.000000 11 C 2.741178 2.419768 3.022888 2.973018 3.811771 12 H 2.778039 2.377738 3.678230 3.311942 4.496223 13 H 2.723053 3.066161 3.679879 3.835956 4.461901 14 C 3.811784 2.973021 2.264465 2.419770 2.741161 15 H 4.496242 3.311952 2.526919 2.377742 2.778017 16 H 4.461909 3.835956 2.529886 3.066166 2.723040 11 12 13 14 15 11 C 0.000000 12 H 1.086374 0.000000 13 H 1.084076 1.830838 0.000000 14 C 1.392506 2.152847 2.151364 0.000000 15 H 2.152847 2.480810 3.082839 1.086374 0.000000 16 H 2.151364 3.082839 2.479807 1.084076 1.830837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322421 -0.704125 -0.290106 2 6 0 1.322399 0.704158 -0.290106 3 1 0 1.880037 -1.215186 -1.072800 4 1 0 1.879996 1.215238 -1.072801 5 6 0 0.441877 -1.439865 0.491878 6 1 0 0.383191 -2.519067 0.378674 7 1 0 0.119924 -1.071295 1.459439 8 6 0 0.441834 1.439871 0.491882 9 1 0 0.119898 1.071291 1.459445 10 1 0 0.383114 2.519072 0.378680 11 6 0 -1.571626 -0.696271 -0.229730 12 1 0 -2.076145 -1.240426 0.563720 13 1 0 -1.462701 -1.239921 -1.161288 14 6 0 -1.571641 0.696235 -0.229732 15 1 0 -2.076174 1.240384 0.563714 16 1 0 -1.462725 1.239886 -1.161291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3241298 3.4692079 2.2567057 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 223.8335516454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\dm108\mod3\transdielsalder1-frozen-6-31gdan.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= 5707291. SCF Done: E(RB+HF-LYP) = -234.494560533 A.U. after 1 cycles Convg = 0.3206D-08 -V/T = 2.0062 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. 8 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.79D-15 Conv= 1.00D-12. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 68.22 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 -- -10.18213 -10.18208 -10.17801 -10.17753 -10.17271 Alpha occ. eigenvalues -- -10.17230 -0.80345 -0.74210 -0.71362 -0.61985 Alpha occ. eigenvalues -- -0.57820 -0.51686 -0.48788 -0.46090 -0.42463 Alpha occ. eigenvalues -- -0.40427 -0.40198 -0.36242 -0.35205 -0.33810 Alpha occ. eigenvalues -- -0.33567 -0.22126 -0.21908 Alpha virt. eigenvalues -- -0.00730 0.02022 0.09538 0.11104 0.12469 Alpha virt. eigenvalues -- 0.14384 0.14514 0.15159 0.17161 0.20267 Alpha virt. eigenvalues -- 0.20456 0.23868 0.24924 0.29237 0.32281 Alpha virt. eigenvalues -- 0.36652 0.43184 0.49330 0.52391 0.54313 Alpha virt. eigenvalues -- 0.56863 0.59033 0.60277 0.64163 0.64747 Alpha virt. eigenvalues -- 0.66490 0.66927 0.70153 0.71133 0.74675 Alpha virt. eigenvalues -- 0.74913 0.84469 0.86510 0.87445 0.87591 Alpha virt. eigenvalues -- 0.91070 0.92640 0.94241 0.97217 0.98063 Alpha virt. eigenvalues -- 0.98807 1.01378 1.06036 1.10691 1.16657 Alpha virt. eigenvalues -- 1.18076 1.22267 1.27125 1.34218 1.56540 Alpha virt. eigenvalues -- 1.90528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867025 0.517893 0.369761 -0.040064 0.540790 -0.028069 2 C 0.517893 4.867026 -0.040064 0.369761 -0.058116 0.005960 3 H 0.369761 -0.040064 0.613015 -0.006858 -0.054066 -0.006766 4 H -0.040064 0.369761 -0.006858 0.613015 0.005779 -0.000163 5 C 0.540790 -0.058116 -0.054066 0.005779 5.072192 0.360407 6 H -0.028069 0.005960 -0.006766 -0.000163 0.360407 0.593312 7 H -0.035884 -0.012041 0.004928 0.000042 0.377145 -0.042789 8 C -0.058116 0.540789 0.005779 -0.054066 -0.024461 0.000382 9 H -0.012041 -0.035884 0.000042 0.004928 0.004517 -0.000074 10 H 0.005960 -0.028069 -0.000163 -0.006766 0.000382 -0.000009 11 C -0.014735 -0.023928 0.000581 -0.000056 0.094824 -0.005325 12 H 0.000364 0.000509 -0.000039 0.000005 -0.009116 0.000391 13 H -0.002826 0.000434 0.000389 -0.000005 -0.007423 -0.000881 14 C -0.023927 -0.014736 -0.000056 0.000581 -0.015351 0.001018 15 H 0.000509 0.000364 0.000005 -0.000039 0.000915 -0.000025 16 H 0.000434 -0.002826 -0.000005 0.000389 0.000606 -0.000024 7 8 9 10 11 12 1 C -0.035884 -0.058116 -0.012041 0.005960 -0.014735 0.000364 2 C -0.012041 0.540789 -0.035884 -0.028069 -0.023928 0.000509 3 H 0.004928 0.005779 0.000042 -0.000163 0.000581 -0.000039 4 H 0.000042 -0.054066 0.004928 -0.006766 -0.000056 0.000005 5 C 0.377145 -0.024461 0.004517 0.000382 0.094824 -0.009116 6 H -0.042789 0.000382 -0.000074 -0.000009 -0.005325 0.000391 7 H 0.581027 0.004517 0.005441 -0.000074 -0.014104 -0.003007 8 C 0.004517 5.072194 0.377145 0.360407 -0.015351 0.000915 9 H 0.005441 0.377145 0.581027 -0.042790 -0.006543 0.000448 10 H -0.000074 0.360407 -0.042790 0.593312 0.001018 -0.000025 11 C -0.014104 -0.015351 -0.006543 0.001018 5.036533 0.377474 12 H -0.003007 0.000915 0.000448 -0.000025 0.377474 0.588165 13 H 0.000908 0.000606 -0.000007 -0.000024 0.383634 -0.041910 14 C -0.006543 0.094824 -0.014105 -0.005326 0.528515 -0.040082 15 H 0.000448 -0.009116 -0.003007 0.000391 -0.040081 -0.008197 16 H -0.000007 -0.007423 0.000908 -0.000881 -0.035851 0.004614 13 14 15 16 1 C -0.002826 -0.023927 0.000509 0.000434 2 C 0.000434 -0.014736 0.000364 -0.002826 3 H 0.000389 -0.000056 0.000005 -0.000005 4 H -0.000005 0.000581 -0.000039 0.000389 5 C -0.007423 -0.015351 0.000915 0.000606 6 H -0.000881 0.001018 -0.000025 -0.000024 7 H 0.000908 -0.006543 0.000448 -0.000007 8 C 0.000606 0.094824 -0.009116 -0.007423 9 H -0.000007 -0.014105 -0.003007 0.000908 10 H -0.000024 -0.005326 0.000391 -0.000881 11 C 0.383634 0.528515 -0.040081 -0.035851 12 H -0.041910 -0.040082 -0.008197 0.004614 13 H 0.569318 -0.035851 0.004614 -0.008022 14 C -0.035851 5.036534 0.377474 0.383634 15 H 0.004614 0.377474 0.588165 -0.041910 16 H -0.008022 0.383634 -0.041910 0.569318 Mulliken atomic charges: 1 1 C -0.087074 2 C -0.087073 3 H 0.113516 4 H 0.113516 5 C -0.289023 6 H 0.122654 7 H 0.139994 8 C -0.289025 9 H 0.139994 10 H 0.122654 11 C -0.266605 12 H 0.129490 13 H 0.137048 14 C -0.266606 15 H 0.129491 16 H 0.137048 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026442 2 C 0.026443 3 H 0.000000 4 H 0.000000 5 C -0.026376 6 H 0.000000 7 H 0.000000 8 C -0.026376 9 H 0.000000 10 H 0.000000 11 C -0.000067 12 H 0.000000 13 H 0.000000 14 C -0.000067 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.066908 2 C -0.066912 3 H 0.010010 4 H 0.010010 5 C 0.060620 6 H 0.005097 7 H 0.000771 8 C 0.060622 9 H 0.000771 10 H 0.005097 11 C -0.019230 12 H 0.009280 13 H 0.000361 14 C -0.019229 15 H 0.009281 16 H 0.000361 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056899 2 C -0.056903 3 H 0.000000 4 H 0.000000 5 C 0.066488 6 H 0.000000 7 H 0.000000 8 C 0.066490 9 H 0.000000 10 H 0.000000 11 C -0.009589 12 H 0.000000 13 H 0.000000 14 C -0.009588 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.4734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4486 Y= 0.0000 Z= 0.0165 Tot= 0.4489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8055 YY= -35.7587 ZZ= -36.9100 XY= -0.0001 XZ= -2.6011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9808 YY= 2.0660 ZZ= 0.9147 XY= -0.0001 XZ= -2.6011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1568 YYY= 0.0000 ZZZ= 0.2199 XYY= -1.1812 XXY= 0.0000 XXZ= -1.9798 XZZ= -1.1254 YZZ= 0.0000 YYZ= -1.0858 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.5763 YYYY= -315.7553 ZZZZ= -103.2119 XXXY= -0.0004 XXXZ= -17.1361 YYYX= -0.0004 YYYZ= -0.0002 ZZZX= -2.8423 ZZZY= 0.0000 XXYY= -122.5869 XXZZ= -83.0279 YYZZ= -72.2817 XXYZ= -0.0001 YYXZ= -4.2496 ZZXY= 0.0000 N-N= 2.238335516454D+02 E-N=-9.905327580081D+02 KE= 2.330419583058D+02 Exact polarizability: 74.791 0.000 80.295 -7.207 0.000 49.576 Approx polarizability: 125.167 0.000 135.718 -13.831 0.000 70.225 Full mass-weighted force constant matrix: Low frequencies --- -533.5364 -5.7211 -0.0005 0.0006 0.0007 13.3404 Low frequencies --- 18.9721 140.0342 205.4783 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.5293943 3.1765846 1.1144617 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 -- -533.5362 139.9865 205.4632 Red. masses -- 8.1889 2.1728 3.9833 Frc consts -- 1.3734 0.0251 0.0991 IR Inten -- 6.7967 0.8095 1.2748 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.03 -0.02 -0.02 0.04 0.10 -0.05 0.06 2 6 0.01 0.07 0.03 0.02 -0.02 -0.04 -0.10 -0.05 -0.06 3 1 -0.10 0.02 -0.10 -0.03 -0.09 0.08 0.20 -0.04 0.13 4 1 -0.10 -0.02 -0.10 0.03 -0.09 -0.08 -0.20 -0.04 -0.13 5 6 0.36 -0.12 0.11 -0.09 0.06 0.05 0.22 -0.12 0.11 6 1 0.24 -0.10 0.07 -0.10 0.06 0.13 0.30 -0.13 0.15 7 1 -0.18 0.04 -0.14 -0.10 0.13 0.02 0.00 -0.06 0.01 8 6 0.36 0.12 0.11 0.09 0.06 -0.05 -0.22 -0.12 -0.11 9 1 -0.18 -0.04 -0.14 0.10 0.13 -0.02 0.00 -0.06 -0.01 10 1 0.24 0.10 0.07 0.10 0.06 -0.13 -0.30 -0.13 -0.15 11 6 -0.38 0.11 -0.12 0.09 -0.05 -0.16 -0.06 0.16 -0.12 12 1 0.08 -0.05 0.06 0.05 -0.29 -0.35 -0.03 0.02 -0.21 13 1 0.12 -0.04 0.03 0.21 0.20 -0.29 0.09 0.29 -0.18 14 6 -0.38 -0.11 -0.12 -0.09 -0.05 0.16 0.06 0.16 0.12 15 1 0.08 0.05 0.06 -0.05 -0.29 0.35 0.03 0.02 0.21 16 1 0.12 0.04 0.03 -0.21 0.20 0.29 -0.09 0.29 0.18 4 5 6 A A A Frequencies -- 288.9638 381.6764 415.0477 Red. masses -- 2.7047 2.5690 2.9049 Frc consts -- 0.1331 0.2205 0.2948 IR Inten -- 0.2651 0.1650 2.5018 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.09 0.10 0.00 -0.05 0.02 0.06 0.05 2 6 0.15 0.00 0.09 0.10 0.00 -0.05 -0.02 0.06 -0.05 3 1 0.36 0.03 0.22 0.16 -0.12 0.07 0.14 0.03 0.16 4 1 0.36 -0.03 0.22 0.16 0.12 0.07 -0.14 0.03 -0.16 5 6 -0.04 -0.05 -0.16 -0.02 0.22 0.03 -0.04 0.04 -0.02 6 1 -0.04 -0.03 -0.28 -0.06 0.20 0.32 0.12 0.02 0.07 7 1 -0.14 -0.15 -0.15 0.00 0.47 -0.06 -0.29 0.09 -0.13 8 6 -0.04 0.05 -0.16 -0.02 -0.22 0.03 0.04 0.04 0.02 9 1 -0.14 0.15 -0.15 0.00 -0.47 -0.06 0.29 0.09 0.13 10 1 -0.04 0.03 -0.28 -0.06 -0.20 0.32 -0.12 0.02 -0.07 11 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 -0.25 -0.10 -0.07 12 1 0.01 0.00 0.14 -0.04 -0.01 0.02 -0.31 -0.03 -0.07 13 1 -0.26 0.00 0.05 -0.11 -0.01 -0.01 -0.35 -0.08 -0.10 14 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 0.25 -0.10 0.07 15 1 0.01 0.00 0.14 -0.04 0.01 0.02 0.31 -0.03 0.07 16 1 -0.26 0.00 0.05 -0.11 0.01 -0.01 0.35 -0.08 0.10 7 8 9 A A A Frequencies -- 502.7717 611.6048 638.9575 Red. masses -- 2.4474 1.9781 1.0931 Frc consts -- 0.3645 0.4360 0.2629 IR Inten -- 0.4366 0.1613 1.9830 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 -0.10 0.11 0.11 -0.02 0.00 0.01 2 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 -0.02 0.00 0.01 3 1 0.39 -0.04 0.35 -0.21 0.02 0.08 -0.04 0.01 -0.01 4 1 -0.39 -0.04 -0.35 0.21 0.02 -0.08 -0.04 -0.01 -0.01 5 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.07 0.00 0.00 0.02 6 1 0.06 -0.03 -0.10 0.11 -0.04 -0.33 0.02 -0.01 0.06 7 1 -0.31 -0.10 -0.14 -0.06 -0.48 0.22 -0.02 0.03 0.00 8 6 0.08 -0.02 0.09 0.03 -0.07 -0.07 0.00 0.00 0.02 9 1 0.31 -0.10 0.14 0.06 -0.48 -0.22 -0.02 -0.03 0.00 10 1 -0.06 -0.03 0.10 -0.11 -0.04 0.33 0.02 0.01 0.06 11 6 0.08 0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 1 0.08 0.06 0.07 -0.03 -0.01 -0.02 0.44 0.06 0.25 13 1 0.02 0.00 0.06 0.03 0.00 0.00 -0.47 -0.06 -0.08 14 6 -0.08 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 15 1 -0.08 0.06 -0.07 0.03 -0.01 0.02 0.44 -0.06 0.25 16 1 -0.02 0.00 -0.06 -0.03 0.00 0.00 -0.47 0.06 -0.08 10 11 12 A A A Frequencies -- 711.3347 802.5485 839.1973 Red. masses -- 1.2031 1.4750 1.1347 Frc consts -- 0.3587 0.5597 0.4708 IR Inten -- 29.7489 0.5214 0.4996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.12 -0.03 0.05 -0.03 -0.03 0.01 2 6 -0.07 0.00 -0.04 -0.12 -0.03 -0.05 -0.03 0.03 0.01 3 1 0.36 -0.04 0.29 -0.09 0.01 -0.12 -0.03 -0.02 0.00 4 1 0.36 0.04 0.29 0.09 0.01 0.12 -0.03 0.02 0.00 5 6 0.00 -0.04 -0.01 0.01 0.04 0.02 0.00 0.01 -0.03 6 1 0.33 -0.10 0.29 -0.44 0.10 -0.31 -0.26 0.04 -0.05 7 1 -0.19 0.11 -0.14 0.31 -0.12 0.18 -0.32 0.15 -0.20 8 6 0.00 0.04 -0.01 -0.01 0.04 -0.02 0.00 -0.01 -0.03 9 1 -0.19 -0.11 -0.14 -0.31 -0.12 -0.18 -0.32 -0.15 -0.20 10 1 0.33 0.10 0.29 0.44 0.10 0.31 -0.26 -0.04 -0.05 11 6 0.02 0.00 0.02 -0.04 -0.02 -0.01 0.02 0.05 0.02 12 1 -0.02 0.01 0.00 -0.10 -0.01 -0.05 0.33 -0.13 0.09 13 1 0.01 0.00 0.01 -0.01 0.01 -0.03 0.33 0.05 0.06 14 6 0.02 0.00 0.02 0.04 -0.02 0.01 0.02 -0.05 0.02 15 1 -0.02 -0.01 0.00 0.10 -0.01 0.05 0.33 0.13 0.09 16 1 0.01 0.00 0.01 0.01 0.01 0.03 0.33 -0.05 0.06 13 14 15 A A A Frequencies -- 877.3941 948.5930 964.9636 Red. masses -- 1.0304 1.1467 1.3749 Frc consts -- 0.4673 0.6079 0.7543 IR Inten -- 0.4002 9.4512 25.5973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 2 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 3 1 0.00 -0.01 0.00 -0.02 0.03 -0.04 -0.25 0.08 -0.29 4 1 0.00 0.01 0.00 0.02 0.03 0.04 -0.25 -0.08 -0.29 5 6 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.03 -0.08 -0.03 6 1 -0.07 0.01 -0.02 0.28 -0.04 0.16 -0.03 -0.13 0.41 7 1 -0.07 0.03 -0.04 0.30 -0.06 0.13 -0.07 0.26 -0.17 8 6 0.00 0.00 0.00 0.04 0.00 0.01 -0.03 0.08 -0.03 9 1 -0.07 -0.03 -0.04 -0.30 -0.06 -0.13 -0.07 -0.26 -0.17 10 1 -0.07 -0.01 -0.02 -0.28 -0.04 -0.16 -0.03 0.13 0.41 11 6 0.01 0.01 -0.03 0.06 -0.01 0.02 0.02 -0.01 0.01 12 1 -0.13 0.43 0.18 -0.32 0.11 -0.13 -0.15 0.04 -0.06 13 1 0.08 -0.43 0.25 -0.35 0.11 -0.11 -0.10 0.04 -0.03 14 6 0.01 -0.01 -0.03 -0.06 -0.01 -0.02 0.02 0.01 0.01 15 1 -0.13 -0.43 0.18 0.32 0.11 0.13 -0.15 -0.04 -0.06 16 1 0.08 0.43 0.25 0.35 0.11 0.11 -0.10 -0.04 -0.03 16 17 18 A A A Frequencies -- 981.5056 995.5215 1023.8359 Red. masses -- 1.3299 1.0989 1.3498 Frc consts -- 0.7549 0.6417 0.8336 IR Inten -- 0.9992 0.6015 6.7228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.06 0.01 0.00 0.03 -0.06 0.01 -0.06 2 6 -0.01 -0.06 0.06 -0.01 0.00 -0.03 0.06 0.01 0.06 3 1 -0.30 0.07 -0.15 -0.16 0.00 -0.10 0.33 -0.05 0.26 4 1 -0.30 -0.07 -0.15 0.16 0.00 0.10 -0.33 -0.05 -0.26 5 6 0.00 0.08 -0.05 0.00 0.00 0.01 0.06 0.00 0.04 6 1 0.54 0.05 -0.05 0.00 0.00 0.01 -0.32 0.05 -0.19 7 1 -0.25 -0.09 -0.08 -0.03 0.02 -0.01 -0.12 0.00 -0.02 8 6 0.00 -0.08 -0.05 0.00 0.00 -0.01 -0.06 0.00 -0.04 9 1 -0.25 0.09 -0.08 0.03 0.02 0.01 0.12 0.00 0.02 10 1 0.54 -0.05 -0.05 0.00 0.00 -0.01 0.32 0.05 0.19 11 6 0.00 0.00 0.01 0.02 0.00 -0.05 0.06 -0.02 0.01 12 1 0.01 0.00 0.01 0.44 0.01 0.22 -0.14 0.07 -0.05 13 1 0.06 -0.02 0.03 -0.46 -0.02 -0.10 -0.33 0.06 -0.09 14 6 0.00 0.00 0.01 -0.02 0.00 0.05 -0.06 -0.02 -0.01 15 1 0.01 0.00 0.01 -0.44 0.01 -0.22 0.14 0.07 0.05 16 1 0.06 0.02 0.03 0.46 -0.02 0.10 0.33 0.06 0.09 19 20 21 A A A Frequencies -- 1033.3643 1038.7569 1124.9667 Red. masses -- 1.1702 1.2046 1.6309 Frc consts -- 0.7362 0.7658 1.2160 IR Inten -- 3.4138 39.2971 1.0791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.03 0.01 -0.01 0.02 -0.08 0.09 0.07 2 6 0.03 -0.01 0.03 0.01 0.01 0.02 -0.08 -0.09 0.07 3 1 0.33 -0.07 0.27 0.03 0.07 -0.02 0.15 0.53 -0.03 4 1 -0.33 -0.07 -0.27 0.03 -0.07 -0.02 0.15 -0.53 -0.03 5 6 -0.04 0.02 -0.01 -0.06 -0.01 -0.04 0.07 0.02 -0.06 6 1 0.11 0.01 -0.01 0.16 -0.06 0.20 -0.17 0.04 0.02 7 1 0.40 -0.11 0.20 0.42 0.01 0.13 0.22 0.26 -0.10 8 6 0.04 0.02 0.01 -0.06 0.01 -0.04 0.07 -0.02 -0.06 9 1 -0.40 -0.11 -0.20 0.42 -0.01 0.13 0.22 -0.26 -0.10 10 1 -0.11 0.01 0.01 0.16 0.06 0.20 -0.17 -0.04 0.02 11 6 -0.05 0.01 -0.03 -0.05 0.00 -0.02 0.01 0.01 0.00 12 1 0.25 -0.06 0.10 0.28 -0.09 0.12 -0.09 0.04 -0.03 13 1 0.06 -0.04 0.02 0.31 -0.13 0.10 -0.06 0.04 -0.02 14 6 0.05 0.01 0.03 -0.05 0.00 -0.02 0.01 -0.01 0.00 15 1 -0.25 -0.06 -0.10 0.28 0.09 0.12 -0.09 -0.04 -0.03 16 1 -0.06 -0.04 -0.02 0.31 0.13 0.10 -0.06 -0.04 -0.02 22 23 24 A A A Frequencies -- 1133.0292 1273.0846 1275.0040 Red. masses -- 1.5434 1.4202 1.8823 Frc consts -- 1.1674 1.3561 1.8028 IR Inten -- 0.8448 0.0323 0.2094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.04 -0.01 0.00 0.02 -0.03 -0.05 0.03 2 6 0.01 0.08 -0.04 0.01 0.00 -0.02 -0.03 0.05 0.03 3 1 0.12 0.32 -0.02 -0.05 -0.09 0.05 -0.08 -0.24 0.13 4 1 -0.12 0.32 0.02 0.05 -0.09 -0.05 -0.08 0.24 0.13 5 6 -0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 6 1 -0.38 -0.13 0.32 -0.01 0.00 -0.01 0.09 0.01 0.00 7 1 0.22 0.21 -0.03 0.04 0.07 -0.04 0.25 0.05 0.03 8 6 0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 9 1 -0.22 0.21 0.03 -0.04 0.07 0.04 0.25 -0.05 0.03 10 1 0.38 -0.13 -0.32 0.01 0.00 0.01 0.09 -0.01 0.00 11 6 0.00 0.00 0.00 -0.04 0.00 0.13 0.02 0.18 0.00 12 1 0.02 -0.01 0.01 0.14 -0.45 -0.08 -0.08 0.38 0.05 13 1 0.01 0.00 0.00 -0.09 0.45 -0.15 -0.01 0.38 -0.09 14 6 0.00 0.00 0.00 0.04 0.00 -0.13 0.02 -0.18 0.00 15 1 -0.02 -0.01 -0.01 -0.14 -0.45 0.08 -0.08 -0.38 0.05 16 1 -0.01 0.00 0.00 0.09 0.45 0.15 -0.01 -0.38 -0.09 25 26 27 A A A Frequencies -- 1299.4276 1343.9986 1480.1503 Red. masses -- 1.5234 1.4662 1.2196 Frc consts -- 1.5155 1.5604 1.5743 IR Inten -- 0.2837 0.9880 1.8655 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.08 0.05 0.02 -0.06 0.05 0.06 -0.05 2 6 -0.06 -0.01 0.08 0.05 -0.02 -0.06 -0.05 0.06 0.05 3 1 0.23 0.41 -0.24 0.23 0.45 -0.23 -0.12 -0.35 0.09 4 1 -0.23 0.41 0.24 0.23 -0.45 -0.23 0.12 -0.35 -0.09 5 6 -0.07 0.00 0.09 -0.06 0.00 0.07 0.01 0.00 -0.02 6 1 0.05 -0.01 0.04 0.03 -0.02 0.07 -0.21 -0.05 0.39 7 1 -0.26 -0.28 0.14 -0.20 -0.22 0.11 -0.10 -0.36 0.10 8 6 0.07 0.00 -0.09 -0.06 0.00 0.07 -0.01 0.00 0.02 9 1 0.26 -0.28 -0.14 -0.20 0.22 0.11 0.10 -0.36 -0.10 10 1 -0.05 -0.01 -0.04 0.03 0.02 0.07 0.21 -0.05 -0.39 11 6 -0.01 0.00 0.02 -0.01 0.08 0.00 0.00 0.00 0.00 12 1 0.08 -0.12 0.00 0.05 0.17 0.07 0.01 0.00 0.00 13 1 -0.02 0.09 -0.03 0.07 0.17 -0.03 0.01 0.01 0.00 14 6 0.01 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 0.00 15 1 -0.08 -0.12 0.00 0.05 -0.17 0.07 -0.01 0.00 0.00 16 1 0.02 0.09 0.03 0.07 -0.17 -0.03 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1515.5474 1530.4269 1570.7776 Red. masses -- 1.1085 1.6546 1.3471 Frc consts -- 1.5002 2.2833 1.9583 IR Inten -- 2.0944 6.9930 2.5272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 -0.01 -0.02 -0.03 0.01 2 6 0.00 0.00 0.00 0.02 -0.16 -0.01 -0.02 0.03 0.01 3 1 0.00 0.01 0.00 -0.15 -0.22 0.13 0.02 0.03 0.00 4 1 0.00 0.01 0.00 -0.15 0.22 0.13 0.02 -0.03 0.00 5 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.02 0.04 -0.04 6 1 0.00 0.00 0.00 -0.27 -0.05 0.40 -0.11 0.01 0.26 7 1 -0.01 0.00 0.00 -0.08 -0.28 0.04 -0.03 -0.31 0.08 8 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.02 -0.04 -0.04 9 1 0.01 0.00 0.00 -0.08 0.28 0.04 -0.03 0.31 0.08 10 1 0.00 0.00 0.00 -0.27 0.05 0.40 -0.11 -0.01 0.26 11 6 -0.01 -0.07 0.00 -0.02 -0.02 -0.01 0.02 0.10 0.01 12 1 0.01 0.39 0.30 0.03 0.13 0.12 -0.02 -0.27 -0.27 13 1 0.19 0.40 -0.24 0.10 0.13 -0.07 -0.18 -0.28 0.20 14 6 0.01 -0.07 0.00 -0.02 0.02 -0.01 0.02 -0.10 0.01 15 1 -0.01 0.39 -0.30 0.03 -0.13 0.12 -0.02 0.27 -0.27 16 1 -0.19 0.40 0.24 0.10 -0.13 -0.07 -0.18 0.28 0.20 31 32 33 A A A Frequencies -- 1612.0265 1613.8663 3156.5860 Red. masses -- 2.4180 2.2161 1.0725 Frc consts -- 3.7021 3.4007 6.2961 IR Inten -- 1.9861 0.4545 4.1981 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.17 -0.04 0.10 0.10 -0.10 0.02 -0.02 -0.03 2 6 0.06 -0.17 -0.04 -0.10 0.10 0.10 -0.02 -0.02 0.03 3 1 -0.10 -0.14 0.05 -0.09 -0.37 0.05 -0.30 0.27 0.41 4 1 -0.10 0.14 0.05 0.09 -0.37 -0.05 0.30 0.27 -0.41 5 6 -0.06 -0.09 0.06 -0.09 -0.09 0.09 0.01 0.02 -0.01 6 1 0.08 -0.06 -0.24 0.16 -0.07 -0.33 -0.02 -0.27 -0.04 7 1 0.06 0.39 -0.08 0.06 0.39 -0.04 -0.05 0.06 0.13 8 6 -0.06 0.09 0.06 0.09 -0.09 -0.09 -0.01 0.02 0.01 9 1 0.06 -0.39 -0.08 -0.06 0.39 0.04 0.05 0.06 -0.13 10 1 0.08 0.06 -0.24 -0.16 -0.07 0.33 0.02 -0.27 0.04 11 6 0.00 0.13 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 12 1 0.04 -0.20 -0.21 0.01 0.00 0.01 0.10 0.11 -0.16 13 1 -0.10 -0.21 0.19 0.01 0.00 0.00 -0.02 0.07 0.13 14 6 0.00 -0.13 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 15 1 0.04 0.20 -0.21 -0.01 0.00 -0.01 -0.10 0.11 0.16 16 1 -0.10 0.21 0.19 -0.01 0.00 0.00 0.02 0.07 -0.13 34 35 36 A A A Frequencies -- 3159.4503 3163.1309 3170.2056 Red. masses -- 1.0578 1.0596 1.0651 Frc consts -- 6.2213 6.2465 6.3071 IR Inten -- 2.7436 18.8218 27.7813 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 -0.01 -0.02 2 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.02 3 1 -0.16 0.14 0.22 0.13 -0.12 -0.18 -0.13 0.12 0.18 4 1 0.16 0.14 -0.22 0.13 0.12 -0.18 0.13 0.12 -0.18 5 6 0.00 0.00 0.01 -0.01 -0.03 0.03 -0.02 -0.03 0.03 6 1 0.00 0.00 0.00 0.03 0.50 0.06 0.03 0.47 0.06 7 1 0.02 -0.02 -0.05 0.12 -0.15 -0.35 0.13 -0.16 -0.37 8 6 0.00 0.00 -0.01 -0.01 0.03 0.03 0.02 -0.03 -0.03 9 1 -0.02 -0.02 0.05 0.12 0.15 -0.35 -0.13 -0.16 0.37 10 1 0.00 0.00 0.00 0.03 -0.50 0.06 -0.03 0.47 -0.06 11 6 0.02 0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 -0.23 -0.25 0.39 -0.04 -0.05 0.08 0.06 0.06 -0.10 13 1 0.05 -0.18 -0.32 0.01 -0.03 -0.06 -0.01 0.05 0.10 14 6 -0.02 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 0.23 -0.25 -0.39 -0.04 0.05 0.08 -0.06 0.06 0.10 16 1 -0.05 -0.18 0.32 0.01 0.03 -0.06 0.01 0.05 -0.10 37 38 39 A A A Frequencies -- 3174.1774 3183.5633 3242.0319 Red. masses -- 1.0651 1.0913 1.1122 Frc consts -- 6.3228 6.5169 6.8877 IR Inten -- 10.5140 18.1430 1.5026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.03 0.03 -0.04 0.00 0.00 0.00 3 1 0.05 -0.04 -0.07 -0.33 0.30 0.46 -0.02 0.01 0.02 4 1 0.05 0.04 -0.07 -0.33 -0.30 0.46 0.02 0.01 -0.02 5 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.01 6 1 0.00 0.09 0.01 0.01 0.14 0.02 0.01 0.16 0.02 7 1 0.01 -0.02 -0.04 0.08 -0.09 -0.22 -0.06 0.06 0.15 8 6 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.01 9 1 0.01 0.02 -0.04 0.08 0.09 -0.22 0.06 0.06 -0.15 10 1 0.00 -0.09 0.01 0.01 -0.14 0.02 -0.01 0.16 -0.02 11 6 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 0.01 0.06 12 1 0.25 0.27 -0.41 0.02 0.02 -0.03 0.17 0.19 -0.27 13 1 -0.05 0.20 0.37 0.00 0.02 0.03 0.06 -0.28 -0.46 14 6 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 15 1 0.25 -0.27 -0.41 0.02 -0.02 -0.03 -0.17 0.19 0.27 16 1 -0.05 -0.20 0.37 0.00 -0.02 0.03 -0.06 -0.28 0.46 40 41 42 A A A Frequencies -- 3249.3253 3251.3737 3269.9967 Red. masses -- 1.1140 1.1133 1.1159 Frc consts -- 6.9297 6.9343 7.0300 IR Inten -- 9.7013 20.4373 27.9752 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.05 0.05 0.08 -0.04 0.03 0.05 -0.01 0.00 0.01 4 1 -0.05 -0.05 0.08 0.04 0.03 -0.05 -0.01 0.00 0.01 5 6 0.01 -0.05 -0.04 0.01 -0.05 -0.04 0.00 -0.01 -0.01 6 1 0.03 0.46 0.04 0.03 0.41 0.04 0.00 0.05 0.00 7 1 -0.16 0.17 0.46 -0.16 0.18 0.45 -0.02 0.02 0.07 8 6 0.01 0.05 -0.04 -0.01 -0.05 0.04 0.00 0.01 -0.01 9 1 -0.16 -0.17 0.46 0.16 0.18 -0.45 -0.02 -0.02 0.07 10 1 0.03 -0.46 0.04 -0.03 0.41 -0.04 0.00 -0.05 0.00 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.02 -0.01 -0.07 12 1 0.02 0.02 -0.03 -0.07 -0.08 0.11 -0.19 -0.22 0.31 13 1 0.01 -0.04 -0.07 -0.02 0.10 0.16 -0.06 0.28 0.47 14 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.02 0.01 -0.07 15 1 0.02 -0.02 -0.03 0.07 -0.08 -0.11 -0.19 0.22 0.31 16 1 0.01 0.04 -0.07 0.02 0.10 -0.16 -0.06 -0.28 0.47 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 -- 417.36518 520.21709 799.72377 X 0.99976 0.00000 -0.02175 Y 0.00000 1.00000 0.00000 Z 0.02175 0.00000 0.99976 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20753 0.16650 0.10830 Rotational constants (GHZ): 4.32413 3.46921 2.25671 1 imaginary frequencies ignored. Zero-point vibrational energy 372000.5 (Joules/Mol) 88.91026 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 201.41 295.62 415.75 549.15 597.16 (Kelvin) 723.38 879.96 919.32 1023.45 1154.69 1207.42 1262.37 1364.81 1388.37 1412.17 1432.33 1473.07 1486.78 1494.54 1618.57 1630.17 1831.68 1834.44 1869.58 1933.71 2129.60 2180.53 2201.94 2260.00 2319.34 2321.99 4541.62 4545.74 4551.03 4561.21 4566.93 4580.43 4664.56 4675.05 4678.00 4704.79 Zero-point correction= 0.141688 (Hartree/Particle) Thermal correction to Energy= 0.147994 Thermal correction to Enthalpy= 0.148938 Thermal correction to Gibbs Free Energy= 0.112194 Sum of electronic and zero-point Energies= -234.352873 Sum of electronic and thermal Energies= -234.346567 Sum of electronic and thermal Enthalpies= -234.345623 Sum of electronic and thermal Free Energies= -234.382367 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.867 24.278 77.334 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 91.090 18.316 11.551 Vibration 1 0.615 1.913 2.804 Vibration 2 0.640 1.832 2.084 Vibration 3 0.686 1.694 1.480 Vibration 4 0.751 1.509 1.033 Vibration 5 0.778 1.438 0.909 Vibration 6 0.858 1.244 0.651 Vibration 7 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.248055D-51 -51.605452 -118.825944 Total V=0 0.368255D+14 13.566148 31.237211 Vib (Bot) 0.568963D-64 -64.244916 -147.929386 Vib (Bot) 1 0.145254D+01 0.162129 0.373316 Vib (Bot) 2 0.968416D+00 -0.013938 -0.032093 Vib (Bot) 3 0.662163D+00 -0.179035 -0.412243 Vib (Bot) 4 0.473158D+00 -0.324993 -0.748325 Vib (Bot) 5 0.424654D+00 -0.371965 -0.856480 Vib (Bot) 6 0.326089D+00 -0.486664 -1.120584 Vib (Bot) 7 0.241226D+00 -0.617576 -1.422022 Vib (V=0) 0.844664D+01 0.926684 2.133769 Vib (V=0) 1 0.203619D+01 0.308819 0.711081 Vib (V=0) 2 0.158988D+01 0.201363 0.463656 Vib (V=0) 3 0.132974D+01 0.123765 0.284980 Vib (V=0) 4 0.118839D+01 0.074958 0.172598 Vib (V=0) 5 0.115600D+01 0.062956 0.144963 Vib (V=0) 6 0.109694D+01 0.040182 0.092522 Vib (V=0) 7 0.105515D+01 0.023314 0.053682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149165D+06 5.173667 11.912808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019023 0.000000270 0.000012508 2 6 0.000019218 -0.000000004 0.000012645 3 1 -0.000015697 0.000002484 0.000001708 4 1 -0.000015600 -0.000002521 0.000001804 5 6 0.000123013 0.000003708 0.000048942 6 1 -0.000023971 0.000031782 0.000001652 7 1 -0.000019849 -0.000018563 -0.000039964 8 6 0.000122949 -0.000003511 0.000048693 9 1 -0.000019954 0.000018461 -0.000040014 10 1 -0.000023625 -0.000031737 0.000001657 11 6 -0.000098134 0.000038657 -0.000042275 12 1 0.000027258 -0.000003393 -0.000026412 13 1 -0.000011977 0.000006711 0.000043759 14 6 -0.000097739 -0.000038930 -0.000041984 15 1 0.000027140 0.000003367 -0.000026311 16 1 -0.000012054 -0.000006781 0.000043594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123013 RMS 0.000040119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050458 RMS 0.000023971 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 --- -0.02116 0.00292 0.01569 0.01673 0.01907 Eigenvalues --- 0.01928 0.02001 0.02097 0.02150 0.02201 Eigenvalues --- 0.02307 0.02569 0.02660 0.03107 0.03265 Eigenvalues --- 0.07847 0.09865 0.10856 0.10943 0.11227 Eigenvalues --- 0.11759 0.12272 0.13003 0.13382 0.14585 Eigenvalues --- 0.16162 0.17276 0.20129 0.34042 0.34924 Eigenvalues --- 0.34931 0.35578 0.35707 0.35902 0.36363 Eigenvalues --- 0.36541 0.36847 0.37197 0.38755 0.48962 Eigenvalues --- 0.50365 0.522531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.07149 0.00094 -0.07749 0.20046 0.00094 R6 R7 R8 R9 R10 1 -0.07749 0.20046 -0.01065 -0.00802 0.39976 R11 R12 R13 R14 R15 1 0.13647 0.12229 0.26465 0.10397 -0.00802 R16 R17 R18 R19 R20 1 -0.01065 0.39976 0.13647 0.12229 0.10397 R21 R22 R23 R24 R25 1 0.26465 -0.00581 -0.00617 -0.09935 -0.00581 R26 A1 A2 A3 A4 1 -0.00617 -0.02742 0.03496 -0.00462 -0.02742 A5 A6 A7 A8 A9 1 0.03496 -0.00462 0.04003 0.04251 0.01975 A10 A11 A12 A13 A14 1 0.04251 0.04003 0.01975 0.01466 0.04727 A15 A16 A17 A18 D1 1 0.04389 0.04727 0.04389 0.01466 0.00000 D2 D3 D4 D5 D6 1 0.01397 -0.01397 0.00000 -0.06758 0.20176 D7 D8 D9 D10 D11 1 -0.07887 0.19046 -0.20176 0.06758 -0.19046 D12 D13 D14 D15 D16 1 0.07887 0.00000 -0.27148 0.27148 0.00000 Angle between quadratic step and forces= 101.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046103 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66127 -0.00003 0.00000 -0.00031 -0.00031 2.66096 R2 2.05688 -0.00001 0.00000 -0.00004 -0.00004 2.05684 R3 2.62405 -0.00004 0.00000 0.00023 0.00023 2.62428 R4 5.47017 0.00004 0.00000 -0.00036 -0.00036 5.46980 R5 2.05688 -0.00001 0.00000 -0.00004 -0.00004 2.05684 R6 2.62405 -0.00004 0.00000 0.00023 0.00023 2.62428 R7 5.47015 0.00004 0.00000 -0.00035 -0.00035 5.46981 R8 2.05358 -0.00002 0.00000 -0.00008 -0.00008 2.05351 R9 2.04900 -0.00003 0.00000 -0.00008 -0.00008 2.04892 R10 4.27924 0.00005 0.00000 -0.00179 -0.00179 4.27745 R11 4.77520 0.00000 0.00000 -0.00135 -0.00135 4.77385 R12 4.78080 0.00002 0.00000 -0.00034 -0.00034 4.78046 R13 5.18008 -0.00001 0.00000 -0.00242 -0.00242 5.17765 R14 4.57270 0.00000 0.00000 -0.00119 -0.00119 4.57151 R15 2.04900 -0.00003 0.00000 -0.00008 -0.00008 2.04892 R16 2.05358 -0.00002 0.00000 -0.00007 -0.00007 2.05351 R17 4.27922 0.00005 0.00000 -0.00177 -0.00177 4.27745 R18 4.77519 0.00000 0.00000 -0.00133 -0.00133 4.77386 R19 4.78079 0.00002 0.00000 -0.00033 -0.00033 4.78047 R20 4.57270 0.00000 0.00000 -0.00119 -0.00119 4.57151 R21 5.18004 -0.00001 0.00000 -0.00239 -0.00239 5.17766 R22 2.05295 -0.00003 0.00000 -0.00007 -0.00007 2.05288 R23 2.04861 -0.00005 0.00000 -0.00009 -0.00009 2.04852 R24 2.63146 -0.00003 0.00000 0.00031 0.00031 2.63177 R25 2.05295 -0.00003 0.00000 -0.00007 -0.00007 2.05288 R26 2.04861 -0.00005 0.00000 -0.00009 -0.00009 2.04852 A1 2.05956 0.00001 0.00000 0.00017 0.00017 2.05973 A2 2.12921 -0.00001 0.00000 -0.00024 -0.00024 2.12896 A3 2.07264 0.00000 0.00000 -0.00001 -0.00001 2.07263 A4 2.05956 0.00001 0.00000 0.00017 0.00017 2.05973 A5 2.12921 -0.00001 0.00000 -0.00024 -0.00024 2.12896 A6 2.07264 0.00000 0.00000 -0.00001 -0.00001 2.07263 A7 2.09644 0.00001 0.00000 0.00002 0.00002 2.09646 A8 2.10681 0.00003 0.00000 0.00003 0.00003 2.10683 A9 1.99818 -0.00002 0.00000 -0.00020 -0.00020 1.99798 A10 2.10681 0.00003 0.00000 0.00003 0.00003 2.10683 A11 2.09644 0.00001 0.00000 0.00002 0.00002 2.09646 A12 1.99818 -0.00002 0.00000 -0.00020 -0.00020 1.99798 A13 2.00764 -0.00003 0.00000 -0.00030 -0.00030 2.00734 A14 2.09542 0.00002 0.00000 -0.00001 -0.00001 2.09541 A15 2.09611 0.00002 0.00000 -0.00006 -0.00006 2.09605 A16 2.09542 0.00002 0.00000 -0.00001 -0.00001 2.09541 A17 2.09611 0.00002 0.00000 -0.00006 -0.00006 2.09605 A18 2.00764 -0.00003 0.00000 -0.00029 -0.00029 2.00734 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.91599 -0.00001 0.00000 -0.00041 -0.00041 2.91558 D3 -2.91598 0.00001 0.00000 0.00040 0.00040 -2.91558 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.00970 -0.00001 0.00000 -0.00041 -0.00041 3.00929 D6 -0.57847 0.00002 0.00000 -0.00085 -0.00085 -0.57932 D7 0.09534 -0.00001 0.00000 -0.00002 -0.00002 0.09532 D8 2.79035 0.00002 0.00000 -0.00047 -0.00047 2.78989 D9 0.57847 -0.00002 0.00000 0.00085 0.00085 0.57932 D10 -3.00970 0.00001 0.00000 0.00040 0.00040 -3.00929 D11 -2.79035 -0.00002 0.00000 0.00046 0.00046 -2.78989 D12 -0.09534 0.00001 0.00000 0.00002 0.00002 -0.09532 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.69162 -0.00002 0.00000 0.00102 0.00102 -2.69060 D15 2.69161 0.00002 0.00000 -0.00101 -0.00101 2.69060 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001372 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy= 1.001300D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4083 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3886 -DE/DX = 0.0 ! ! R4 R(1,11) 2.8947 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3886 -DE/DX = 0.0 ! ! R7 R(2,14) 2.8947 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0867 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0843 -DE/DX = 0.0 ! ! R10 R(5,11) 2.2645 -DE/DX = 0.0001 ! ! R11 R(5,12) 2.5269 -DE/DX = 0.0 ! ! R12 R(5,13) 2.5299 -DE/DX = 0.0 ! ! R13 R(6,11) 2.7412 -DE/DX = 0.0 ! ! R14 R(7,11) 2.4198 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0843 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0867 -DE/DX = 0.0 ! ! R17 R(8,14) 2.2645 -DE/DX = 0.0001 ! ! R18 R(8,15) 2.5269 -DE/DX = 0.0 ! ! R19 R(8,16) 2.5299 -DE/DX = 0.0 ! ! R20 R(9,14) 2.4198 -DE/DX = 0.0 ! ! R21 R(10,14) 2.7412 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0864 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0841 -DE/DX = -0.0001 ! ! R24 R(11,14) 1.3925 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0864 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0841 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 118.0043 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.9946 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.7534 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.0044 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.9946 -DE/DX = 0.0 ! ! A6 A(4,2,8) 118.7534 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.1171 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.7112 -DE/DX = 0.0 ! ! A9 A(6,5,7) 114.4875 -DE/DX = 0.0 ! ! A10 A(2,8,9) 120.7112 -DE/DX = 0.0 ! ! A11 A(2,8,10) 120.1172 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.4874 -DE/DX = 0.0 ! ! A13 A(12,11,13) 115.0293 -DE/DX = 0.0 ! ! A14 A(12,11,14) 120.0588 -DE/DX = 0.0 ! ! A15 A(13,11,14) 120.0985 -DE/DX = 0.0 ! ! A16 A(11,14,15) 120.0588 -DE/DX = 0.0 ! ! A17 A(11,14,16) 120.0985 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.0293 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 167.074 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -167.0736 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 172.443 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -33.144 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 5.4624 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 159.8754 -DE/DX = 0.0 ! ! D9 D(1,2,8,9) 33.1442 -DE/DX = 0.0 ! ! D10 D(1,2,8,10) -172.4429 -DE/DX = 0.0 ! ! D11 D(4,2,8,9) -159.8753 -DE/DX = 0.0 ! ! D12 D(4,2,8,10) -5.4624 -DE/DX = 0.0 ! ! D13 D(12,11,14,15) -0.0002 -DE/DX = 0.0 ! ! D14 D(12,11,14,16) -154.2182 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) 154.2179 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 4 minutes 25.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 13:28:09 2010.