Entering Link 1 = C:\G03W\l1.exe PID= 4264. 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 18-Mar-2011 ****************************************** %chk=H:\COMP_MODULE_3\CHAIR_BOAT\Allyl_Chair_Guess_1_TS_OPT_v1_kga08_Re_OptTSFRE Q.chk ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) 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=6,7=1,11=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=6,7=1,11=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; ------------------------------------------------ Allyl_Chair_Guess_1_TS_OPT_v1_kga08_Re_OptTSFREQ ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97618 -1.20657 0.25689 H -1.29967 -2.12647 -0.19786 H -0.82198 -1.27798 1.31764 C -1.41231 -0.00062 -0.27779 C -0.97727 1.20582 0.25673 H -1.3015 2.12539 -0.19816 H -0.82325 1.27748 1.31749 H -1.80394 -0.00088 -1.27984 C 0.97722 -1.2058 -0.25687 H 1.30143 -2.12545 0.19789 H 0.82306 -1.27734 -1.31761 C 1.41234 0.00055 0.27774 C 0.97621 1.20661 -0.25672 H 1.29964 2.12643 0.19826 H 0.82216 1.2783 -1.31749 H 1.80393 0.00064 1.27981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0198 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4567 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3919 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.4567 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.392 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3894 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(5,13) 2.0198 calculate D2E/DX2 analytically ! ! R14 R(5,14) 2.4567 calculate D2E/DX2 analytically ! ! R15 R(5,15) 2.3919 calculate D2E/DX2 analytically ! ! R16 R(6,13) 2.4567 calculate D2E/DX2 analytically ! ! R17 R(7,13) 2.3919 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3894 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3894 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.0759 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.076 calculate D2E/DX2 analytically ! ! R24 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8068 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0167 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8639 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.487 calculate D2E/DX2 analytically ! ! A5 A(1,4,8) 118.1954 calculate D2E/DX2 analytically ! ! A6 A(5,4,8) 118.1966 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 119.0202 calculate D2E/DX2 analytically ! ! A8 A(4,5,7) 118.8606 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.8067 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8071 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 119.0212 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 118.8615 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 120.489 calculate D2E/DX2 analytically ! ! A14 A(9,12,16) 118.1933 calculate D2E/DX2 analytically ! ! A15 A(13,12,16) 118.1937 calculate D2E/DX2 analytically ! ! A16 A(12,13,14) 119.0168 calculate D2E/DX2 analytically ! ! A17 A(12,13,15) 118.8657 calculate D2E/DX2 analytically ! ! A18 A(14,13,15) 113.8034 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7967 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) -18.1211 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.8134 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) -164.5109 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,6) 177.7907 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,7) -35.8194 calculate D2E/DX2 analytically ! ! D7 D(8,4,5,6) 18.1153 calculate D2E/DX2 analytically ! ! D8 D(8,4,5,7) 164.5052 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -177.7883 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,16) -18.1223 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 35.8176 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,16) -164.5164 calculate D2E/DX2 analytically ! ! D13 D(9,12,13,14) 177.7839 calculate D2E/DX2 analytically ! ! D14 D(9,12,13,15) -35.8302 calculate D2E/DX2 analytically ! ! D15 D(16,12,13,14) 18.118 calculate D2E/DX2 analytically ! ! D16 D(16,12,13,15) 164.5039 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 68 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976178 -1.206574 0.256887 2 1 0 -1.299673 -2.126470 -0.197859 3 1 0 -0.821980 -1.277982 1.317643 4 6 0 -1.412307 -0.000622 -0.277785 5 6 0 -0.977273 1.205820 0.256730 6 1 0 -1.301497 2.125394 -0.198160 7 1 0 -0.823251 1.277483 1.317491 8 1 0 -1.803943 -0.000881 -1.279837 9 6 0 0.977224 -1.205803 -0.256869 10 1 0 1.301427 -2.125452 0.197893 11 1 0 0.823061 -1.277343 -1.317607 12 6 0 1.412341 0.000545 0.277736 13 6 0 0.976214 1.206614 -0.256722 14 1 0 1.299639 2.126434 0.198258 15 1 0 0.822161 1.278298 -1.317489 16 1 0 1.803927 0.000640 1.279809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075942 0.000000 3 H 1.074281 1.801352 0.000000 4 C 1.389389 2.130330 2.127328 0.000000 5 C 2.412394 3.378572 2.705351 1.389411 0.000000 6 H 3.378596 4.251864 3.756403 2.130390 1.075947 7 H 2.705329 3.756349 2.555465 2.127309 1.074278 8 H 2.121417 2.437846 3.056492 1.075866 2.121450 9 C 2.019833 2.456699 2.391952 2.676333 3.146390 10 H 2.456685 2.631034 2.545762 3.479299 4.036497 11 H 2.391924 2.545752 3.106558 2.776349 3.447584 12 C 2.676302 3.479282 2.776370 2.878757 2.676450 13 C 3.146284 4.036406 3.447513 2.676359 2.019838 14 H 4.036301 5.000052 4.164653 3.479315 2.456680 15 H 3.447792 4.165117 4.022647 2.776593 2.391941 16 H 3.198862 4.042330 2.920906 3.573550 3.199097 6 7 8 9 10 6 H 0.000000 7 H 1.801352 0.000000 8 H 2.437934 3.056482 0.000000 9 C 4.036445 3.447757 3.198936 0.000000 10 H 5.000176 4.165060 4.042377 1.075951 0.000000 11 H 4.164796 4.022589 2.920947 1.074267 1.801350 12 C 3.479422 2.776605 3.573586 1.389390 2.130385 13 C 2.456736 2.391912 3.199075 2.412417 3.378624 14 H 2.631170 2.545597 4.042580 3.378594 4.251886 15 H 2.545661 3.106526 2.921325 2.705498 3.756540 16 H 4.042602 2.921269 4.423632 2.121396 2.437892 11 12 13 14 15 11 H 0.000000 12 C 2.127291 0.000000 13 C 2.705360 1.389408 0.000000 14 H 3.756417 2.130357 1.075955 0.000000 15 H 2.555641 2.127371 1.074289 1.801335 0.000000 16 H 3.056454 1.075867 2.121417 2.437839 3.056506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976174 -1.206577 0.256887 2 1 0 -1.299666 -2.126474 -0.197859 3 1 0 -0.821976 -1.277985 1.317643 4 6 0 -1.412307 -0.000626 -0.277785 5 6 0 -0.977277 1.205817 0.256730 6 1 0 -1.301504 2.125390 -0.198160 7 1 0 -0.823255 1.277480 1.317491 8 1 0 -1.803943 -0.000887 -1.279837 9 6 0 0.977228 -1.205800 -0.256869 10 1 0 1.301434 -2.125448 0.197893 11 1 0 0.823065 -1.277340 -1.317607 12 6 0 1.412341 0.000549 0.277736 13 6 0 0.976210 1.206617 -0.256722 14 1 0 1.299632 2.126438 0.198258 15 1 0 0.822157 1.278301 -1.317489 16 1 0 1.803927 0.000646 1.279809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903817 4.0351529 2.4721923 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7696364154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. 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) = -234.554479855 A.U. after 13 cycles Convg = 0.4379D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. 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. 10 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 2.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 65.85 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18066 -10.18065 -10.18064 -10.18064 -10.16429 Alpha occ. eigenvalues -- -10.16429 -0.80948 -0.75406 -0.69870 -0.63354 Alpha occ. eigenvalues -- -0.55683 -0.54561 -0.47459 -0.45424 -0.43560 Alpha occ. eigenvalues -- -0.40531 -0.37430 -0.36278 -0.35923 -0.35144 Alpha occ. eigenvalues -- -0.33796 -0.25154 -0.19855 Alpha virt. eigenvalues -- 0.00307 0.05056 0.11108 0.11489 0.13350 Alpha virt. eigenvalues -- 0.14416 0.15284 0.15848 0.19321 0.19536 Alpha virt. eigenvalues -- 0.20362 0.20558 0.22944 0.31504 0.32005 Alpha virt. eigenvalues -- 0.36202 0.36527 0.50413 0.50716 0.51349 Alpha virt. eigenvalues -- 0.52545 0.57460 0.57531 0.60770 0.63206 Alpha virt. eigenvalues -- 0.63412 0.65698 0.67283 0.73350 0.75326 Alpha virt. eigenvalues -- 0.80034 0.81743 0.82556 0.85336 0.87107 Alpha virt. eigenvalues -- 0.87620 0.88492 0.91306 0.95037 0.95385 Alpha virt. eigenvalues -- 0.96038 0.97171 0.99109 1.07657 1.17179 Alpha virt. eigenvalues -- 1.18907 1.22755 1.23602 1.37997 1.39779 Alpha virt. eigenvalues -- 1.41930 1.54298 1.56251 1.56339 1.73323 Alpha virt. eigenvalues -- 1.74444 1.74748 1.79721 1.81822 1.90152 Alpha virt. eigenvalues -- 1.99371 2.02575 2.04845 2.07421 2.08746 Alpha virt. eigenvalues -- 2.10248 2.24527 2.27057 2.27311 2.27784 Alpha virt. eigenvalues -- 2.30184 2.31000 2.33043 2.50866 2.54247 Alpha virt. eigenvalues -- 2.60312 2.60503 2.77891 2.81340 2.86770 Alpha virt. eigenvalues -- 2.89732 4.17394 4.27028 4.28236 4.41871 Alpha virt. eigenvalues -- 4.42277 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088344 0.362201 0.377044 0.566638 -0.046217 0.005822 2 H 0.362201 0.574598 -0.042447 -0.028264 0.005822 -0.000231 3 H 0.377044 -0.042447 0.571832 -0.033448 -0.009277 -0.000096 4 C 0.566638 -0.028264 -0.033448 4.786683 0.566622 -0.028263 5 C -0.046217 0.005822 -0.009277 0.566622 5.088326 0.362204 6 H 0.005822 -0.000231 -0.000096 -0.028263 0.362204 0.574595 7 H -0.009278 -0.000096 0.005326 -0.033447 0.377043 -0.042448 8 H -0.054903 -0.007548 0.005996 0.379948 -0.054903 -0.007547 9 C 0.137397 -0.008709 -0.020663 -0.038373 -0.023387 0.000595 10 H -0.008710 -0.000778 -0.002027 0.001940 0.000595 -0.000002 11 H -0.020663 -0.002027 0.002263 -0.006992 -0.000206 -0.000045 12 C -0.038380 0.001940 -0.006992 -0.052539 -0.038372 0.001940 13 C -0.023392 0.000595 -0.000206 -0.038377 0.137416 -0.008709 14 H 0.000595 -0.000002 -0.000045 0.001941 -0.008711 -0.000777 15 H -0.000206 -0.000044 0.000080 -0.006991 -0.020662 -0.002028 16 H -0.001127 -0.000045 0.001554 -0.000375 -0.001124 -0.000045 7 8 9 10 11 12 1 C -0.009278 -0.054903 0.137397 -0.008710 -0.020663 -0.038380 2 H -0.000096 -0.007548 -0.008709 -0.000778 -0.002027 0.001940 3 H 0.005326 0.005996 -0.020663 -0.002027 0.002263 -0.006992 4 C -0.033447 0.379948 -0.038373 0.001940 -0.006992 -0.052539 5 C 0.377043 -0.054903 -0.023387 0.000595 -0.000206 -0.038372 6 H -0.042448 -0.007547 0.000595 -0.000002 -0.000045 0.001940 7 H 0.571831 0.005996 -0.000206 -0.000044 0.000080 -0.006990 8 H 0.005996 0.617785 -0.001127 -0.000045 0.001554 -0.000375 9 C -0.000206 -0.001127 5.088329 0.362203 0.377042 0.566638 10 H -0.000044 -0.000045 0.362203 0.574593 -0.042447 -0.028262 11 H 0.000080 0.001554 0.377042 -0.042447 0.571835 -0.033450 12 C -0.006990 -0.000375 0.566638 -0.028262 -0.033450 4.786685 13 C -0.020661 -0.001124 -0.046222 0.005822 -0.009276 0.566626 14 H -0.002028 -0.000045 0.005822 -0.000231 -0.000096 -0.028264 15 H 0.002262 0.001553 -0.009275 -0.000096 0.005325 -0.033443 16 H 0.001553 0.000027 -0.054907 -0.007548 0.005997 0.379948 13 14 15 16 1 C -0.023392 0.000595 -0.000206 -0.001127 2 H 0.000595 -0.000002 -0.000044 -0.000045 3 H -0.000206 -0.000045 0.000080 0.001554 4 C -0.038377 0.001941 -0.006991 -0.000375 5 C 0.137416 -0.008711 -0.020662 -0.001124 6 H -0.008709 -0.000777 -0.002028 -0.000045 7 H -0.020661 -0.002028 0.002262 0.001553 8 H -0.001124 -0.000045 0.001553 0.000027 9 C -0.046222 0.005822 -0.009275 -0.054907 10 H 0.005822 -0.000231 -0.000096 -0.007548 11 H -0.009276 -0.000096 0.005325 0.005997 12 C 0.566626 -0.028264 -0.033443 0.379948 13 C 5.088341 0.362201 0.377041 -0.054904 14 H 0.362201 0.574607 -0.042450 -0.007549 15 H 0.377041 -0.042450 0.571835 0.005996 16 H -0.054904 -0.007549 0.005996 0.617798 Mulliken atomic charges: 1 1 C -0.335165 2 H 0.145035 3 H 0.151105 4 C -0.036702 5 C -0.335167 6 H 0.145034 7 H 0.151108 8 H 0.114758 9 C -0.335156 10 H 0.145038 11 H 0.151107 12 C -0.036711 13 C -0.335172 14 H 0.145031 15 H 0.151104 16 H 0.114751 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039025 2 H 0.000000 3 H 0.000000 4 C 0.078056 5 C -0.039024 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.039012 10 H 0.000000 11 H 0.000000 12 C 0.078040 13 C -0.039036 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.105017 2 H 0.001649 3 H -0.022480 4 C -0.176931 5 C 0.105038 6 H 0.001644 7 H -0.022479 8 H 0.008537 9 C 0.105069 10 H 0.001650 11 H -0.022482 12 C -0.176965 13 C 0.105059 14 H 0.001629 15 H -0.022486 16 H 0.008531 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084187 2 H 0.000000 3 H 0.000000 4 C -0.168394 5 C 0.084202 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.084237 10 H 0.000000 11 H 0.000000 12 C -0.168434 13 C 0.084203 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2037 YY= -35.4614 ZZ= -36.1389 XY= -0.0031 XZ= 1.7050 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2691 YY= 2.4733 ZZ= 1.7958 XY= -0.0031 XZ= 1.7050 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -0.0010 ZZZ= 0.0000 XYY= -0.0004 XXY= -0.0006 XXZ= -0.0002 XZZ= -0.0003 YZZ= 0.0004 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.5921 YYYY= -312.4024 ZZZZ= -90.7686 XXXY= -0.0194 XXXZ= 10.3536 YYYX= -0.0071 YYYZ= 0.0039 ZZZX= 1.5186 ZZZY= 0.0004 XXYY= -110.9045 XXZZ= -72.9566 YYZZ= -69.1554 XXYZ= 0.0014 YYXZ= 3.5204 ZZXY= -0.0002 N-N= 2.317696364154D+02 E-N=-1.005933951514D+03 KE= 2.325120865840D+02 Exact polarizability: 70.004 -0.003 75.255 5.142 0.002 52.278 Approx polarizability: 124.019 -0.001 120.935 11.637 0.005 77.550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005815312 -0.002045397 -0.004175486 2 1 -0.003750104 -0.008043808 -0.002780714 3 1 0.000694682 -0.001036124 0.009220106 4 6 -0.009020809 0.000011226 0.004207051 5 6 0.005825806 0.002033534 -0.004176098 6 1 -0.003757456 0.008034115 -0.002782618 7 1 0.000692929 0.001040556 0.009223087 8 1 -0.002582458 -0.000001294 -0.009814403 9 6 -0.005820509 -0.002049135 0.004176034 10 1 0.003759140 -0.008031636 0.002779730 11 1 -0.000694787 -0.001041503 -0.009230938 12 6 0.009013129 0.000011918 -0.004192173 13 6 -0.005817174 0.002049441 0.004167655 14 1 0.003751602 0.008033627 0.002780109 15 1 -0.000694350 0.001032759 -0.009215140 16 1 0.002585047 0.000001722 0.009813798 ------------------------------------------------------------------- Cartesian Forces: Max 0.009814403 RMS 0.005239676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012563227 RMS 0.005073930 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02343 0.00519 0.01783 0.01850 0.02083 Eigenvalues --- 0.02195 0.02594 0.02603 0.02918 0.02919 Eigenvalues --- 0.03114 0.03225 0.04932 0.06718 0.07604 Eigenvalues --- 0.09085 0.10630 0.10844 0.11242 0.11732 Eigenvalues --- 0.11982 0.13985 0.14381 0.15193 0.15757 Eigenvalues --- 0.19145 0.20403 0.24257 0.35014 0.35168 Eigenvalues --- 0.36860 0.36884 0.38190 0.38255 0.39593 Eigenvalues --- 0.40374 0.41423 0.41599 0.43990 0.50898 Eigenvalues --- 0.51619 0.525681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01094 0.00962 0.09026 -0.40188 -0.24732 R6 R7 R8 R9 R10 1 -0.12368 -0.24735 -0.12367 -0.09028 0.00000 R11 R12 R13 R14 R15 1 -0.01094 -0.00962 0.40189 0.24734 0.12366 R16 R17 R18 R19 R20 1 0.24737 0.12366 0.01094 0.00962 0.09027 R21 R22 R23 R24 A1 1 -0.09027 0.00000 -0.01094 -0.00962 -0.03123 A2 A3 A4 A5 A6 1 -0.05716 -0.05613 0.00000 -0.01163 0.01164 A7 A8 A9 A10 A11 1 0.05718 0.05612 0.03123 -0.03122 -0.05717 A12 A13 A14 A15 A16 1 -0.05611 0.00000 -0.01164 0.01163 0.05717 A17 A18 D1 D2 D3 1 0.05613 0.03122 -0.15700 -0.15466 0.11780 D4 D5 D6 D7 D8 1 0.12014 -0.15693 0.11790 -0.15465 0.12018 D9 D10 D11 D12 D13 1 -0.15694 -0.15466 0.11788 0.12016 -0.15697 D14 D15 D16 1 0.11783 -0.15462 0.12018 RFO step: Lambda0=1.126134082D-11 Lambda=-4.53323019D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02027577 RMS(Int)= 0.00057930 Iteration 2 RMS(Cart)= 0.00039444 RMS(Int)= 0.00036101 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00036101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 0.00760 0.00000 0.02409 0.02406 2.05730 R2 2.03010 0.00938 0.00000 0.02491 0.02490 2.05499 R3 2.62557 0.01256 0.00000 0.02858 0.02858 2.65415 R4 3.81693 -0.00166 0.00000 -0.04997 -0.05010 3.76683 R5 4.64246 0.00268 0.00000 0.01022 0.01027 4.65273 R6 4.52008 -0.00022 0.00000 -0.00977 -0.00975 4.51033 R7 4.64249 0.00269 0.00000 0.01018 0.01023 4.65272 R8 4.52013 -0.00022 0.00000 -0.00984 -0.00982 4.51032 R9 2.62561 0.01255 0.00000 0.02855 0.02855 2.65416 R10 2.03309 0.01009 0.00000 0.02611 0.02611 2.05920 R11 2.03325 0.00760 0.00000 0.02408 0.02406 2.05730 R12 2.03009 0.00938 0.00000 0.02492 0.02490 2.05499 R13 3.81694 -0.00166 0.00000 -0.04997 -0.05010 3.76684 R14 4.64245 0.00268 0.00000 0.01022 0.01026 4.65272 R15 4.52011 -0.00021 0.00000 -0.00981 -0.00979 4.51033 R16 4.64256 0.00267 0.00000 0.01013 0.01018 4.65274 R17 4.52006 -0.00021 0.00000 -0.00975 -0.00973 4.51033 R18 2.03325 0.00760 0.00000 0.02408 0.02405 2.05730 R19 2.03007 0.00939 0.00000 0.02493 0.02492 2.05499 R20 2.62557 0.01256 0.00000 0.02859 0.02859 2.65415 R21 2.62560 0.01255 0.00000 0.02855 0.02855 2.65415 R22 2.03309 0.01009 0.00000 0.02611 0.02611 2.05920 R23 2.03326 0.00759 0.00000 0.02407 0.02404 2.05730 R24 2.03011 0.00937 0.00000 0.02489 0.02488 2.05499 A1 1.98630 -0.00084 0.00000 -0.01601 -0.01676 1.96954 A2 2.07723 0.00144 0.00000 -0.00712 -0.00770 2.06954 A3 2.07457 -0.00039 0.00000 -0.01106 -0.01166 2.06290 A4 2.10289 -0.00025 0.00000 -0.00454 -0.00508 2.09781 A5 2.06290 -0.00024 0.00000 -0.00693 -0.00746 2.05544 A6 2.06292 -0.00025 0.00000 -0.00695 -0.00748 2.05544 A7 2.07729 0.00143 0.00000 -0.00719 -0.00777 2.06953 A8 2.07451 -0.00038 0.00000 -0.01101 -0.01161 2.06290 A9 1.98630 -0.00084 0.00000 -0.01601 -0.01676 1.96954 A10 1.98631 -0.00084 0.00000 -0.01602 -0.01677 1.96954 A11 2.07731 0.00143 0.00000 -0.00720 -0.00778 2.06953 A12 2.07452 -0.00038 0.00000 -0.01103 -0.01163 2.06290 A13 2.10293 -0.00025 0.00000 -0.00457 -0.00511 2.09782 A14 2.06286 -0.00024 0.00000 -0.00690 -0.00743 2.05543 A15 2.06287 -0.00024 0.00000 -0.00691 -0.00744 2.05543 A16 2.07723 0.00143 0.00000 -0.00713 -0.00771 2.06953 A17 2.07460 -0.00039 0.00000 -0.01109 -0.01169 2.06291 A18 1.98624 -0.00084 0.00000 -0.01596 -0.01671 1.96954 D1 -3.10314 0.00191 0.00000 0.00030 0.00049 -3.10265 D2 -0.31627 -0.00046 0.00000 -0.05890 -0.05864 -0.37491 D3 0.62506 0.00181 0.00000 0.06816 0.06791 0.69297 D4 -2.87126 -0.00057 0.00000 0.00895 0.00878 -2.86247 D5 3.10303 -0.00190 0.00000 -0.00021 -0.00039 3.10264 D6 -0.62517 -0.00180 0.00000 -0.06809 -0.06784 -0.69301 D7 0.31617 0.00047 0.00000 0.05899 0.05873 0.37490 D8 2.87116 0.00057 0.00000 -0.00889 -0.00872 2.86244 D9 -3.10299 0.00190 0.00000 0.00016 0.00034 -3.10265 D10 -0.31629 -0.00047 0.00000 -0.05890 -0.05864 -0.37493 D11 0.62514 0.00180 0.00000 0.06811 0.06786 0.69300 D12 -2.87135 -0.00056 0.00000 0.00905 0.00888 -2.86247 D13 3.10291 -0.00190 0.00000 -0.00013 -0.00031 3.10260 D14 -0.62535 -0.00179 0.00000 -0.06792 -0.06767 -0.69303 D15 0.31622 0.00047 0.00000 0.05893 0.05867 0.37489 D16 2.87114 0.00057 0.00000 -0.00886 -0.00870 2.86244 Item Value Threshold Converged? Maximum Force 0.012563 0.000450 NO RMS Force 0.005074 0.000300 NO Maximum Displacement 0.036517 0.001800 NO RMS Displacement 0.020139 0.001200 NO Predicted change in Energy=-2.379694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964449 -1.217944 0.249404 2 1 0 -1.314287 -2.145762 -0.200020 3 1 0 -0.826440 -1.295697 1.325261 4 6 0 -1.430502 -0.000601 -0.273600 5 6 0 -0.965477 1.217148 0.249385 6 1 0 -1.316094 2.144658 -0.200071 7 1 0 -0.827570 1.295041 1.325245 8 1 0 -1.817977 -0.000775 -1.292066 9 6 0 0.965454 -1.217137 -0.249398 10 1 0 1.316075 -2.144660 0.200026 11 1 0 0.827520 -1.295003 -1.325256 12 6 0 1.430493 0.000597 0.273603 13 6 0 0.964445 1.217961 -0.249363 14 1 0 1.314271 2.145758 0.200117 15 1 0 0.826469 1.295770 -1.325220 16 1 0 1.817962 0.000747 1.292072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088676 0.000000 3 H 1.087456 1.813032 0.000000 4 C 1.404515 2.149567 2.144416 0.000000 5 C 2.435092 3.410689 2.737012 1.404519 0.000000 6 H 3.410685 4.290420 3.795055 2.149565 1.088677 7 H 2.737016 3.795056 2.590738 2.144415 1.087456 8 H 2.141527 2.459113 3.083888 1.089684 2.141533 9 C 1.993321 2.462113 2.386757 2.687220 3.146907 10 H 2.462119 2.660609 2.564617 3.516390 4.063209 11 H 2.386764 2.564621 3.124231 2.807155 3.464857 12 C 2.687225 3.516389 2.807154 2.912855 2.687239 13 C 3.146909 4.063211 3.464850 2.687239 1.993326 14 H 4.063187 5.048423 4.206211 3.516396 2.462112 15 H 3.464908 4.206311 4.058677 2.807205 2.386762 16 H 3.211569 4.079807 2.945290 3.606085 3.211598 6 7 8 9 10 6 H 0.000000 7 H 1.813034 0.000000 8 H 2.459110 3.083887 0.000000 9 C 4.063196 3.464891 3.211569 0.000000 10 H 5.048429 4.206290 4.079811 1.088676 0.000000 11 H 4.206232 4.058670 2.945298 1.087455 1.813033 12 C 3.516405 2.807202 3.606089 1.404517 2.149566 13 C 2.462124 2.386766 3.211607 2.435098 3.410691 14 H 2.660634 2.564589 4.079852 3.410689 4.290418 15 H 2.564595 3.124230 2.945372 2.737044 3.795082 16 H 4.079847 2.945358 4.460697 2.141528 2.459111 11 12 13 14 15 11 H 0.000000 12 C 2.144413 0.000000 13 C 2.737021 1.404517 0.000000 14 H 3.795066 2.149563 1.088677 0.000000 15 H 2.590773 2.144424 1.087456 1.813032 0.000000 16 H 3.083886 1.089684 2.141523 2.459093 3.083887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963521 -1.217535 -0.254919 2 1 0 1.316321 -2.145205 0.192491 3 1 0 0.819393 -1.295344 -1.329969 4 6 0 1.432038 0.000005 0.265417 5 6 0 0.963508 1.217557 -0.254891 6 1 0 1.316294 2.145215 0.192557 7 1 0 0.819415 1.295394 -1.329944 8 1 0 1.825333 -0.000007 1.281650 9 6 0 -0.963497 -1.217556 0.254916 10 1 0 -1.316287 -2.145227 -0.192500 11 1 0 -0.819377 -1.295367 1.329966 12 6 0 -1.432041 -0.000018 -0.265409 13 6 0 -0.963530 1.217543 0.254890 14 1 0 -1.316318 2.145192 -0.192576 15 1 0 -0.819434 1.295407 1.329941 16 1 0 -1.825330 -0.000030 -1.281645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5181842 4.0241449 2.4452562 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2579732613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. 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) = -234.556923170 A.U. after 14 cycles Convg = 0.4214D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001257002 -0.000192200 -0.000368089 2 1 -0.000311665 -0.000458647 -0.000157688 3 1 -0.000109576 -0.000116748 0.000497068 4 6 -0.001177565 0.000001806 0.000480155 5 6 0.001254420 0.000190279 -0.000368753 6 1 -0.000311361 0.000458269 -0.000157176 7 1 -0.000108591 0.000116888 0.000496764 8 1 0.000057734 0.000000136 -0.000589629 9 6 -0.001254292 -0.000190981 0.000367853 10 1 0.000311564 -0.000458303 0.000157513 11 1 0.000108860 -0.000117168 -0.000497398 12 6 0.001176348 0.000001041 -0.000478153 13 6 -0.001256217 0.000191949 0.000368081 14 1 0.000311858 0.000458110 0.000156714 15 1 0.000108910 0.000116065 -0.000496626 16 1 -0.000057430 -0.000000496 0.000589363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257002 RMS 0.000527227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000872296 RMS 0.000340192 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02342 0.00552 0.01783 0.01884 0.02083 Eigenvalues --- 0.02195 0.02593 0.02602 0.02917 0.02918 Eigenvalues --- 0.03132 0.03292 0.04931 0.06718 0.07593 Eigenvalues --- 0.09080 0.10623 0.10838 0.11237 0.11722 Eigenvalues --- 0.11973 0.13975 0.14377 0.15190 0.15768 Eigenvalues --- 0.19140 0.20390 0.24254 0.35012 0.35165 Eigenvalues --- 0.36594 0.36855 0.38124 0.38255 0.39592 Eigenvalues --- 0.40373 0.41391 0.41598 0.43987 0.50898 Eigenvalues --- 0.51614 0.521131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01050 0.00943 0.09014 -0.40423 -0.24660 R6 R7 R8 R9 R10 1 -0.12335 -0.24663 -0.12335 -0.09016 0.00000 R11 R12 R13 R14 R15 1 -0.01050 -0.00943 0.40423 0.24662 0.12332 R16 R17 R18 R19 R20 1 0.24665 0.12333 0.01050 0.00943 0.09015 R21 R22 R23 R24 A1 1 -0.09014 0.00000 -0.01050 -0.00942 -0.03774 A2 A3 A4 A5 A6 1 -0.06223 -0.06144 0.00000 -0.01151 0.01152 A7 A8 A9 A10 A11 1 0.06225 0.06144 0.03775 -0.03775 -0.06225 A12 A13 A14 A15 A16 1 -0.06144 0.00000 -0.01152 0.01151 0.06224 A17 A18 D1 D2 D3 1 0.06144 0.03774 -0.15510 -0.15241 0.11580 D4 D5 D6 D7 D8 1 0.11848 -0.15503 0.11589 -0.15239 0.11853 D9 D10 D11 D12 D13 1 -0.15504 -0.15241 0.11587 0.11850 -0.15507 D14 D15 D16 1 0.11583 -0.15237 0.11853 RFO step: Lambda0=7.685831138D-13 Lambda=-1.03192783D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00633281 RMS(Int)= 0.00006292 Iteration 2 RMS(Cart)= 0.00004867 RMS(Int)= 0.00004495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00052 0.00000 0.00215 0.00215 2.05945 R2 2.05499 0.00048 0.00000 0.00205 0.00204 2.05704 R3 2.65415 0.00087 0.00000 0.00471 0.00471 2.65886 R4 3.76683 -0.00043 0.00000 -0.04058 -0.04059 3.72624 R5 4.65273 0.00007 0.00000 -0.02589 -0.02588 4.62685 R6 4.51033 0.00001 0.00000 -0.02046 -0.02045 4.48988 R7 4.65272 0.00007 0.00000 -0.02587 -0.02586 4.62686 R8 4.51032 0.00001 0.00000 -0.02044 -0.02043 4.48988 R9 2.65416 0.00087 0.00000 0.00470 0.00470 2.65885 R10 2.05920 0.00053 0.00000 0.00169 0.00169 2.06090 R11 2.05730 0.00052 0.00000 0.00215 0.00215 2.05945 R12 2.05499 0.00048 0.00000 0.00205 0.00204 2.05704 R13 3.76684 -0.00043 0.00000 -0.04058 -0.04059 3.72625 R14 4.65272 0.00007 0.00000 -0.02586 -0.02586 4.62686 R15 4.51033 0.00001 0.00000 -0.02044 -0.02044 4.48988 R16 4.65274 0.00007 0.00000 -0.02590 -0.02589 4.62685 R17 4.51033 0.00001 0.00000 -0.02046 -0.02046 4.48988 R18 2.05730 0.00052 0.00000 0.00215 0.00215 2.05945 R19 2.05499 0.00048 0.00000 0.00205 0.00205 2.05704 R20 2.65415 0.00087 0.00000 0.00470 0.00470 2.65886 R21 2.65415 0.00087 0.00000 0.00470 0.00470 2.65885 R22 2.05920 0.00053 0.00000 0.00169 0.00169 2.06090 R23 2.05730 0.00051 0.00000 0.00215 0.00215 2.05945 R24 2.05499 0.00048 0.00000 0.00204 0.00204 2.05704 A1 1.96954 -0.00006 0.00000 -0.00510 -0.00519 1.96435 A2 2.06954 -0.00008 0.00000 -0.00488 -0.00496 2.06458 A3 2.06290 0.00001 0.00000 -0.00333 -0.00340 2.05950 A4 2.09781 0.00017 0.00000 -0.00337 -0.00344 2.09438 A5 2.05544 -0.00014 0.00000 -0.00204 -0.00210 2.05334 A6 2.05544 -0.00014 0.00000 -0.00204 -0.00211 2.05333 A7 2.06953 -0.00008 0.00000 -0.00487 -0.00495 2.06458 A8 2.06290 0.00001 0.00000 -0.00332 -0.00340 2.05950 A9 1.96954 -0.00006 0.00000 -0.00510 -0.00519 1.96435 A10 1.96954 -0.00006 0.00000 -0.00510 -0.00519 1.96435 A11 2.06953 -0.00008 0.00000 -0.00488 -0.00495 2.06458 A12 2.06290 0.00001 0.00000 -0.00332 -0.00340 2.05950 A13 2.09782 0.00017 0.00000 -0.00338 -0.00344 2.09438 A14 2.05543 -0.00014 0.00000 -0.00204 -0.00210 2.05333 A15 2.05543 -0.00014 0.00000 -0.00203 -0.00209 2.05333 A16 2.06953 -0.00008 0.00000 -0.00487 -0.00495 2.06458 A17 2.06291 0.00001 0.00000 -0.00334 -0.00341 2.05950 A18 1.96954 -0.00006 0.00000 -0.00510 -0.00519 1.96435 D1 -3.10265 0.00008 0.00000 0.00289 0.00291 -3.09974 D2 -0.37491 -0.00022 0.00000 -0.01725 -0.01721 -0.39213 D3 0.69297 0.00030 0.00000 0.02595 0.02591 0.71889 D4 -2.86247 0.00000 0.00000 0.00581 0.00579 -2.85668 D5 3.10264 -0.00008 0.00000 -0.00288 -0.00290 3.09974 D6 -0.69301 -0.00030 0.00000 -0.02591 -0.02588 -0.71889 D7 0.37490 0.00022 0.00000 0.01726 0.01722 0.39212 D8 2.86244 0.00000 0.00000 -0.00578 -0.00576 2.85668 D9 -3.10265 0.00008 0.00000 0.00288 0.00290 -3.09974 D10 -0.37493 -0.00022 0.00000 -0.01723 -0.01719 -0.39212 D11 0.69300 0.00030 0.00000 0.02592 0.02589 0.71889 D12 -2.86247 0.00000 0.00000 0.00581 0.00579 -2.85668 D13 3.10260 -0.00007 0.00000 -0.00284 -0.00287 3.09974 D14 -0.69303 -0.00030 0.00000 -0.02590 -0.02586 -0.71889 D15 0.37489 0.00022 0.00000 0.01727 0.01724 0.39212 D16 2.86244 0.00000 0.00000 -0.00578 -0.00576 2.85668 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.019955 0.001800 NO RMS Displacement 0.006338 0.001200 NO Predicted change in Energy=-5.222940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953898 -1.218894 0.247300 2 1 0 -1.310506 -2.145771 -0.201505 3 1 0 -0.824435 -1.299779 1.325081 4 6 0 -1.429830 -0.000595 -0.271257 5 6 0 -0.954923 1.218099 0.247309 6 1 0 -1.312307 2.144679 -0.201491 7 1 0 -0.825526 1.299086 1.325090 8 1 0 -1.814374 -0.000752 -1.291791 9 6 0 0.954908 -1.218087 -0.247296 10 1 0 1.312293 -2.144668 0.201503 11 1 0 0.825510 -1.299073 -1.325077 12 6 0 1.429817 0.000607 0.271270 13 6 0 0.953885 1.218907 -0.247284 14 1 0 1.310492 2.145782 0.201525 15 1 0 0.824425 1.299796 -1.325065 16 1 0 1.814360 0.000763 1.291805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089815 0.000000 3 H 1.088537 1.811748 0.000000 4 C 1.407005 2.149624 2.145384 0.000000 5 C 2.436993 3.412256 2.741957 1.407005 0.000000 6 H 3.412257 4.290451 3.799044 2.149624 1.089815 7 H 2.741958 3.799044 2.598865 2.145385 1.088537 8 H 2.143150 2.458396 3.084715 1.090579 2.143148 9 C 1.971844 2.448427 2.375943 2.677655 3.134819 10 H 2.448423 2.653581 2.557709 3.512803 4.055930 11 H 2.375940 2.557709 3.121803 2.807693 3.460996 12 C 2.677658 3.512808 2.807698 2.910656 2.677656 13 C 3.134825 4.055936 3.461002 2.677659 1.971845 14 H 4.055934 5.044749 4.206207 3.512808 2.448427 15 H 3.461007 4.206216 4.061995 2.807703 2.375945 16 H 3.200282 4.074600 2.942067 3.601101 3.200282 6 7 8 9 10 6 H 0.000000 7 H 1.811749 0.000000 8 H 2.458394 3.084715 0.000000 9 C 4.055929 3.460998 3.200281 0.000000 10 H 5.044742 4.206205 4.074598 1.089815 0.000000 11 H 4.206202 4.061987 2.942063 1.088538 1.811749 12 C 3.512804 2.807696 3.601102 1.407006 2.149624 13 C 2.448424 2.375941 3.200285 2.436994 3.412258 14 H 2.653582 2.557707 4.074603 3.412257 4.290450 15 H 2.557708 3.121804 2.942074 2.741961 3.799047 16 H 4.074599 2.942065 4.454512 2.143148 2.458395 11 12 13 14 15 11 H 0.000000 12 C 2.145386 0.000000 13 C 2.741959 1.407005 0.000000 14 H 3.799046 2.149623 1.089815 0.000000 15 H 2.598870 2.145385 1.088537 1.811748 0.000000 16 H 3.084715 1.090580 2.143149 2.458393 3.084714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952649 -1.218443 -0.254238 2 1 0 1.312957 -2.145151 0.191954 3 1 0 0.815385 -1.299386 -1.331048 4 6 0 1.431760 0.000081 0.260851 5 6 0 0.952508 1.218550 -0.254237 6 1 0 1.312706 2.145300 0.191957 7 1 0 0.815232 1.299480 -1.331047 8 1 0 1.823721 0.000105 1.278559 9 6 0 -0.952507 -1.218551 0.254238 10 1 0 -1.312705 -2.145301 -0.191954 11 1 0 -0.815229 -1.299479 1.331048 12 6 0 -1.431760 -0.000082 -0.260850 13 6 0 -0.952650 1.218444 0.254236 14 1 0 -1.312957 2.145150 -0.191960 15 1 0 -0.815388 1.299391 1.331046 16 1 0 -1.823720 -0.000106 -1.278558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151758 4.0623033 2.4565099 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5512920096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556981727 A.U. after 8 cycles Convg = 0.9276D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176008 -0.000133276 0.000027097 2 1 0.000002888 -0.000008847 0.000010514 3 1 -0.000019658 -0.000012328 -0.000010582 4 6 -0.000154491 0.000000242 -0.000106907 5 6 0.000175695 0.000133920 0.000027136 6 1 0.000002654 0.000008632 0.000010716 7 1 -0.000019829 0.000012201 -0.000010747 8 1 0.000039792 -0.000000082 0.000021148 9 6 -0.000175826 -0.000133683 -0.000027317 10 1 -0.000002632 -0.000008735 -0.000010655 11 1 0.000019916 -0.000012238 0.000010784 12 6 0.000154398 -0.000000001 0.000107025 13 6 -0.000175825 0.000133241 -0.000027019 14 1 -0.000002866 0.000008775 -0.000010591 15 1 0.000019533 0.000012216 0.000010575 16 1 -0.000039755 -0.000000036 -0.000021179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176008 RMS 0.000075828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000168688 RMS 0.000049205 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02341 0.00487 0.01783 0.01877 0.02083 Eigenvalues --- 0.02195 0.02593 0.02601 0.02915 0.02917 Eigenvalues --- 0.03118 0.03281 0.04931 0.06718 0.07596 Eigenvalues --- 0.09076 0.10619 0.10832 0.11233 0.11714 Eigenvalues --- 0.11967 0.13967 0.14374 0.15187 0.15768 Eigenvalues --- 0.19135 0.20379 0.24250 0.35009 0.35161 Eigenvalues --- 0.36591 0.36852 0.38125 0.38255 0.39591 Eigenvalues --- 0.40373 0.41392 0.41596 0.43984 0.50897 Eigenvalues --- 0.51611 0.519751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01039 -0.00938 -0.09009 0.40475 0.24644 R6 R7 R8 R9 R10 1 0.12328 0.24647 0.12328 0.09011 0.00000 R11 R12 R13 R14 R15 1 0.01039 0.00938 -0.40474 -0.24645 -0.12325 R16 R17 R18 R19 R20 1 -0.24648 -0.12326 -0.01039 -0.00938 -0.09010 R21 R22 R23 R24 A1 1 0.09009 0.00000 0.01039 0.00938 0.04006 A2 A3 A4 A5 A6 1 0.06405 0.06333 0.00000 0.01147 -0.01148 A7 A8 A9 A10 A11 1 -0.06407 -0.06333 -0.04006 0.04006 0.06407 A12 A13 A14 A15 A16 1 0.06332 0.00000 0.01148 -0.01147 -0.06407 A17 A18 D1 D2 D3 1 -0.06332 -0.04005 0.15444 0.15164 -0.11509 D4 D5 D6 D7 D8 1 -0.11789 0.15438 -0.11517 0.15161 -0.11794 D9 D10 D11 D12 D13 1 0.15438 0.15164 -0.11516 -0.11791 0.15441 D14 D15 D16 1 -0.11511 0.15159 -0.11793 RFO step: Lambda0=1.386477738D-13 Lambda=-2.69511207D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134932 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 0.00002 0.00000 0.00013 0.00013 2.05958 R2 2.05704 -0.00001 0.00000 0.00010 0.00010 2.05714 R3 2.65886 0.00017 0.00000 0.00094 0.00094 2.65979 R4 3.72624 -0.00006 0.00000 -0.00808 -0.00808 3.71816 R5 4.62685 -0.00003 0.00000 -0.00600 -0.00600 4.62085 R6 4.48988 0.00001 0.00000 -0.00442 -0.00442 4.48545 R7 4.62686 -0.00003 0.00000 -0.00600 -0.00600 4.62086 R8 4.48988 0.00001 0.00000 -0.00443 -0.00443 4.48545 R9 2.65885 0.00017 0.00000 0.00093 0.00093 2.65979 R10 2.06090 -0.00004 0.00000 -0.00008 -0.00008 2.06081 R11 2.05945 0.00002 0.00000 0.00013 0.00013 2.05958 R12 2.05704 -0.00001 0.00000 0.00010 0.00010 2.05714 R13 3.72625 -0.00006 0.00000 -0.00808 -0.00808 3.71816 R14 4.62686 -0.00003 0.00000 -0.00600 -0.00600 4.62085 R15 4.48988 0.00001 0.00000 -0.00443 -0.00443 4.48545 R16 4.62685 -0.00003 0.00000 -0.00600 -0.00600 4.62085 R17 4.48988 0.00001 0.00000 -0.00442 -0.00442 4.48545 R18 2.05945 0.00002 0.00000 0.00013 0.00013 2.05958 R19 2.05704 -0.00001 0.00000 0.00010 0.00010 2.05714 R20 2.65886 0.00017 0.00000 0.00093 0.00093 2.65979 R21 2.65885 0.00017 0.00000 0.00093 0.00093 2.65979 R22 2.06090 -0.00004 0.00000 -0.00008 -0.00008 2.06081 R23 2.05945 0.00002 0.00000 0.00013 0.00013 2.05958 R24 2.05704 -0.00001 0.00000 0.00010 0.00010 2.05714 A1 1.96435 -0.00002 0.00000 -0.00093 -0.00093 1.96341 A2 2.06458 0.00000 0.00000 -0.00069 -0.00069 2.06389 A3 2.05950 0.00000 0.00000 -0.00060 -0.00061 2.05889 A4 2.09438 0.00004 0.00000 -0.00078 -0.00078 2.09359 A5 2.05334 -0.00002 0.00000 -0.00022 -0.00022 2.05312 A6 2.05333 -0.00002 0.00000 -0.00022 -0.00022 2.05312 A7 2.06458 0.00000 0.00000 -0.00069 -0.00069 2.06389 A8 2.05950 0.00000 0.00000 -0.00060 -0.00061 2.05890 A9 1.96435 -0.00002 0.00000 -0.00093 -0.00093 1.96341 A10 1.96435 -0.00002 0.00000 -0.00093 -0.00093 1.96341 A11 2.06458 0.00000 0.00000 -0.00069 -0.00069 2.06389 A12 2.05950 0.00000 0.00000 -0.00060 -0.00061 2.05890 A13 2.09438 0.00004 0.00000 -0.00078 -0.00079 2.09359 A14 2.05333 -0.00002 0.00000 -0.00022 -0.00022 2.05312 A15 2.05333 -0.00002 0.00000 -0.00021 -0.00022 2.05312 A16 2.06458 0.00000 0.00000 -0.00068 -0.00069 2.06389 A17 2.05950 0.00000 0.00000 -0.00060 -0.00061 2.05889 A18 1.96435 -0.00002 0.00000 -0.00093 -0.00093 1.96341 D1 -3.09974 -0.00002 0.00000 0.00049 0.00049 -3.09926 D2 -0.39213 -0.00003 0.00000 -0.00260 -0.00260 -0.39472 D3 0.71889 0.00001 0.00000 0.00421 0.00421 0.72309 D4 -2.85668 0.00000 0.00000 0.00112 0.00112 -2.85556 D5 3.09974 0.00002 0.00000 -0.00048 -0.00048 3.09926 D6 -0.71889 -0.00001 0.00000 -0.00421 -0.00421 -0.72309 D7 0.39212 0.00003 0.00000 0.00260 0.00260 0.39472 D8 2.85668 0.00000 0.00000 -0.00112 -0.00112 2.85556 D9 -3.09974 -0.00002 0.00000 0.00048 0.00048 -3.09926 D10 -0.39212 -0.00002 0.00000 -0.00260 -0.00260 -0.39472 D11 0.71889 0.00001 0.00000 0.00421 0.00421 0.72309 D12 -2.85668 0.00000 0.00000 0.00113 0.00113 -2.85556 D13 3.09974 0.00002 0.00000 -0.00048 -0.00048 3.09926 D14 -0.71889 -0.00001 0.00000 -0.00420 -0.00420 -0.72309 D15 0.39212 0.00003 0.00000 0.00260 0.00260 0.39472 D16 2.85668 0.00000 0.00000 -0.00112 -0.00112 2.85556 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004003 0.001800 NO RMS Displacement 0.001349 0.001200 NO Predicted change in Energy=-1.347542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951781 -1.219044 0.246942 2 1 0 -1.309249 -2.145799 -0.201595 3 1 0 -0.823854 -1.300304 1.324931 4 6 0 -1.429381 -0.000593 -0.271067 5 6 0 -0.952806 1.218254 0.246954 6 1 0 -1.311053 2.144713 -0.201574 7 1 0 -0.824945 1.299611 1.324943 8 1 0 -1.813455 -0.000749 -1.291730 9 6 0 0.952793 -1.218241 -0.246938 10 1 0 1.311039 -2.144700 0.201591 11 1 0 0.824933 -1.299600 -1.324927 12 6 0 1.429367 0.000606 0.271082 13 6 0 0.951767 1.219057 -0.246928 14 1 0 1.309235 2.145813 0.201608 15 1 0 0.823839 1.300315 -1.324917 16 1 0 1.813442 0.000763 1.291745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088590 1.811285 0.000000 4 C 1.407500 2.149690 2.145488 0.000000 5 C 2.437298 3.412492 2.742589 1.407500 0.000000 6 H 3.412492 4.290513 3.799437 2.149690 1.089883 7 H 2.742589 3.799437 2.599916 2.145488 1.088590 8 H 2.143417 2.458426 3.084650 1.090535 2.143416 9 C 1.967567 2.445251 2.373600 2.675444 3.132370 10 H 2.445251 2.651126 2.555908 3.511481 4.054197 11 H 2.373599 2.555907 3.120936 2.807128 3.459878 12 C 2.675443 3.511481 2.807129 2.909702 2.675443 13 C 3.132369 4.054196 3.459877 2.675442 1.967567 14 H 4.054196 5.043507 4.205668 3.511480 2.445251 15 H 3.459875 4.205665 4.061995 2.807127 2.373600 16 H 3.197811 4.072959 2.940953 3.599761 3.197811 6 7 8 9 10 6 H 0.000000 7 H 1.811284 0.000000 8 H 2.458426 3.084650 0.000000 9 C 4.054197 3.459876 3.197813 0.000000 10 H 5.043508 4.205666 4.072959 1.089883 0.000000 11 H 4.205668 4.061995 2.940953 1.088590 1.811284 12 C 3.511481 2.807127 3.599761 1.407500 2.149690 13 C 2.445250 2.373599 3.197810 2.437298 3.412492 14 H 2.651125 2.555908 4.072957 3.412492 4.290513 15 H 2.555909 3.120937 2.940951 2.742589 3.799437 16 H 4.072958 2.940951 4.452946 2.143416 2.458425 11 12 13 14 15 11 H 0.000000 12 C 2.145488 0.000000 13 C 2.742590 1.407500 0.000000 14 H 3.799437 2.149690 1.089883 0.000000 15 H 2.599915 2.145488 1.088590 1.811284 0.000000 16 H 3.084650 1.090535 2.143417 2.458426 3.084650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950361 1.218660 0.254197 2 1 0 1.311619 2.145271 -0.191593 3 1 0 0.814248 1.299968 1.331179 4 6 0 1.431400 0.000016 -0.260163 5 6 0 0.950390 -1.218638 0.254198 6 1 0 1.311669 -2.145241 -0.191591 7 1 0 0.814276 -1.299948 1.331180 8 1 0 1.823249 0.000020 -1.277867 9 6 0 -0.950390 1.218638 -0.254197 10 1 0 -1.311669 2.145241 0.191594 11 1 0 -0.814278 1.299949 -1.331179 12 6 0 -1.431400 -0.000017 0.260163 13 6 0 -0.950360 -1.218660 -0.254198 14 1 0 -1.311619 -2.145272 0.191591 15 1 0 -0.814247 -1.299966 -1.331180 16 1 0 -1.823249 -0.000021 1.277867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147103 4.0708480 2.4591998 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6262500429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556983030 A.U. after 12 cycles Convg = 0.5431D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001434 -0.000020298 0.000009589 2 1 0.000001331 0.000005237 0.000001300 3 1 -0.000004030 0.000001122 -0.000006468 4 6 -0.000012491 -0.000000316 -0.000029612 5 6 0.000001822 0.000020549 0.000009516 6 1 0.000001233 -0.000005157 0.000001268 7 1 -0.000004119 -0.000001138 -0.000006336 8 1 0.000006088 -0.000000008 0.000004781 9 6 -0.000001802 -0.000020473 -0.000009528 10 1 -0.000001262 0.000005239 -0.000001310 11 1 0.000004133 0.000001162 0.000006407 12 6 0.000012453 -0.000000065 0.000029592 13 6 -0.000001413 0.000020323 -0.000009556 14 1 -0.000001304 -0.000005149 -0.000001258 15 1 0.000004014 -0.000001089 0.000006403 16 1 -0.000006087 0.000000063 -0.000004787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029612 RMS 0.000009770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017342 RMS 0.000005478 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.02341 0.00500 0.01783 0.01876 0.02083 Eigenvalues --- 0.02195 0.02592 0.02601 0.02915 0.02916 Eigenvalues --- 0.03121 0.03278 0.04930 0.06718 0.07591 Eigenvalues --- 0.09075 0.10618 0.10831 0.11233 0.11713 Eigenvalues --- 0.11966 0.13966 0.14373 0.15187 0.15766 Eigenvalues --- 0.19134 0.20377 0.24250 0.35008 0.35161 Eigenvalues --- 0.36592 0.36851 0.38120 0.38255 0.39591 Eigenvalues --- 0.40373 0.41389 0.41596 0.43984 0.50897 Eigenvalues --- 0.51610 0.520111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01037 -0.00937 -0.09008 0.40482 0.24642 R6 R7 R8 R9 R10 1 0.12327 0.24644 0.12327 0.09010 0.00000 R11 R12 R13 R14 R15 1 0.01038 0.00937 -0.40482 -0.24643 -0.12324 R16 R17 R18 R19 R20 1 -0.24646 -0.12325 -0.01038 -0.00937 -0.09009 R21 R22 R23 R24 A1 1 0.09009 0.00000 0.01037 0.00937 0.04043 A2 A3 A4 A5 A6 1 0.06435 0.06363 0.00000 0.01146 -0.01147 A7 A8 A9 A10 A11 1 -0.06437 -0.06363 -0.04043 0.04043 0.06436 A12 A13 A14 A15 A16 1 0.06362 0.00000 0.01148 -0.01146 -0.06436 A17 A18 D1 D2 D3 1 -0.06363 -0.04042 0.15434 0.15151 -0.11497 D4 D5 D6 D7 D8 1 -0.11780 0.15427 -0.11506 0.15149 -0.11784 D9 D10 D11 D12 D13 1 0.15428 0.15151 -0.11504 -0.11781 0.15431 D14 D15 D16 1 -0.11499 0.15146 -0.11784 RFO step: Lambda0=2.046973702D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00001 -0.00001 2.05712 R3 2.65979 0.00002 0.00000 0.00003 0.00003 2.65982 R4 3.71816 0.00000 0.00000 0.00007 0.00007 3.71823 R5 4.62085 0.00000 0.00000 0.00008 0.00008 4.62093 R6 4.48545 0.00000 0.00000 0.00007 0.00007 4.48552 R7 4.62086 0.00000 0.00000 0.00008 0.00008 4.62093 R8 4.48545 0.00000 0.00000 0.00007 0.00007 4.48552 R9 2.65979 0.00002 0.00000 0.00003 0.00003 2.65982 R10 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.05714 -0.00001 0.00000 -0.00001 -0.00001 2.05712 R13 3.71816 0.00000 0.00000 0.00007 0.00007 3.71823 R14 4.62085 0.00000 0.00000 0.00008 0.00008 4.62093 R15 4.48545 0.00000 0.00000 0.00007 0.00007 4.48552 R16 4.62085 0.00000 0.00000 0.00008 0.00008 4.62093 R17 4.48545 0.00000 0.00000 0.00007 0.00007 4.48552 R18 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R19 2.05714 -0.00001 0.00000 -0.00001 -0.00001 2.05712 R20 2.65979 0.00002 0.00000 0.00003 0.00003 2.65982 R21 2.65979 0.00002 0.00000 0.00003 0.00003 2.65982 R22 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R23 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R24 2.05714 -0.00001 0.00000 -0.00001 -0.00001 2.05712 A1 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A2 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 A3 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A4 2.09359 0.00000 0.00000 -0.00003 -0.00003 2.09356 A5 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A6 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A7 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 A8 2.05890 0.00000 0.00000 -0.00002 -0.00002 2.05888 A9 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A10 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A11 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 A12 2.05890 0.00000 0.00000 -0.00002 -0.00002 2.05888 A13 2.09359 0.00000 0.00000 -0.00003 -0.00003 2.09356 A14 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A15 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A16 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 A17 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A18 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 D1 -3.09926 0.00000 0.00000 -0.00007 -0.00007 -3.09932 D2 -0.39472 0.00000 0.00000 -0.00003 -0.00003 -0.39475 D3 0.72309 0.00000 0.00000 -0.00007 -0.00007 0.72303 D4 -2.85556 0.00000 0.00000 -0.00003 -0.00003 -2.85558 D5 3.09926 0.00000 0.00000 0.00007 0.00007 3.09932 D6 -0.72309 0.00000 0.00000 0.00006 0.00006 -0.72303 D7 0.39472 0.00000 0.00000 0.00003 0.00003 0.39475 D8 2.85556 0.00000 0.00000 0.00003 0.00003 2.85558 D9 -3.09926 0.00000 0.00000 -0.00007 -0.00007 -3.09932 D10 -0.39472 0.00000 0.00000 -0.00003 -0.00003 -0.39475 D11 0.72309 0.00000 0.00000 -0.00007 -0.00007 0.72303 D12 -2.85556 0.00000 0.00000 -0.00003 -0.00003 -2.85558 D13 3.09926 0.00000 0.00000 0.00006 0.00006 3.09932 D14 -0.72309 0.00000 0.00000 0.00007 0.00007 -0.72303 D15 0.39472 0.00000 0.00000 0.00003 0.00003 0.39475 D16 2.85556 0.00000 0.00000 0.00003 0.00003 2.85558 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000101 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-2.865475D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9676 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4453 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,9) 2.4453 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0905 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,13) 1.9676 -DE/DX = 0.0 ! ! R14 R(5,14) 2.4453 -DE/DX = 0.0 ! ! R15 R(5,15) 2.3736 -DE/DX = 0.0 ! ! R16 R(6,13) 2.4453 -DE/DX = 0.0 ! ! R17 R(7,13) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(12,16) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,14) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,15) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4953 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2524 -DE/DX = 0.0 ! ! A3 A(3,1,4) 117.966 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9541 -DE/DX = 0.0 ! ! A5 A(1,4,8) 117.6349 -DE/DX = 0.0 ! ! A6 A(5,4,8) 117.6349 -DE/DX = 0.0 ! ! A7 A(4,5,6) 118.2524 -DE/DX = 0.0 ! ! A8 A(4,5,7) 117.966 -DE/DX = 0.0 ! ! A9 A(6,5,7) 112.4953 -DE/DX = 0.0 ! ! A10 A(10,9,11) 112.4953 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.2524 -DE/DX = 0.0 ! ! A12 A(11,9,12) 117.9661 -DE/DX = 0.0 ! ! A13 A(9,12,13) 119.9541 -DE/DX = 0.0 ! ! A14 A(9,12,16) 117.6349 -DE/DX = 0.0 ! ! A15 A(13,12,16) 117.635 -DE/DX = 0.0 ! ! A16 A(12,13,14) 118.2524 -DE/DX = 0.0 ! ! A17 A(12,13,15) 117.966 -DE/DX = 0.0 ! ! A18 A(14,13,15) 112.4953 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.5744 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) -22.6159 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 41.4302 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) -163.6113 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) 177.5744 -DE/DX = 0.0 ! ! D6 D(1,4,5,7) -41.43 -DE/DX = 0.0 ! ! D7 D(8,4,5,6) 22.6159 -DE/DX = 0.0 ! ! D8 D(8,4,5,7) 163.6115 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -177.5744 -DE/DX = 0.0 ! ! D10 D(10,9,12,16) -22.6158 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 41.4301 -DE/DX = 0.0 ! ! D12 D(11,9,12,16) -163.6114 -DE/DX = 0.0 ! ! D13 D(9,12,13,14) 177.5745 -DE/DX = 0.0 ! ! D14 D(9,12,13,15) -41.4301 -DE/DX = 0.0 ! ! D15 D(16,12,13,14) 22.616 -DE/DX = 0.0 ! ! D16 D(16,12,13,15) 163.6114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951781 -1.219044 0.246942 2 1 0 -1.309249 -2.145799 -0.201595 3 1 0 -0.823854 -1.300304 1.324931 4 6 0 -1.429381 -0.000593 -0.271067 5 6 0 -0.952806 1.218254 0.246954 6 1 0 -1.311053 2.144713 -0.201574 7 1 0 -0.824945 1.299611 1.324943 8 1 0 -1.813455 -0.000749 -1.291730 9 6 0 0.952793 -1.218241 -0.246938 10 1 0 1.311039 -2.144700 0.201591 11 1 0 0.824933 -1.299600 -1.324927 12 6 0 1.429367 0.000606 0.271082 13 6 0 0.951767 1.219057 -0.246928 14 1 0 1.309235 2.145813 0.201608 15 1 0 0.823839 1.300315 -1.324917 16 1 0 1.813442 0.000763 1.291745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088590 1.811285 0.000000 4 C 1.407500 2.149690 2.145488 0.000000 5 C 2.437298 3.412492 2.742589 1.407500 0.000000 6 H 3.412492 4.290513 3.799437 2.149690 1.089883 7 H 2.742589 3.799437 2.599916 2.145488 1.088590 8 H 2.143417 2.458426 3.084650 1.090535 2.143416 9 C 1.967567 2.445251 2.373600 2.675444 3.132370 10 H 2.445251 2.651126 2.555908 3.511481 4.054197 11 H 2.373599 2.555907 3.120936 2.807128 3.459878 12 C 2.675443 3.511481 2.807129 2.909702 2.675443 13 C 3.132369 4.054196 3.459877 2.675442 1.967567 14 H 4.054196 5.043507 4.205668 3.511480 2.445251 15 H 3.459875 4.205665 4.061995 2.807127 2.373600 16 H 3.197811 4.072959 2.940953 3.599761 3.197811 6 7 8 9 10 6 H 0.000000 7 H 1.811284 0.000000 8 H 2.458426 3.084650 0.000000 9 C 4.054197 3.459876 3.197813 0.000000 10 H 5.043508 4.205666 4.072959 1.089883 0.000000 11 H 4.205668 4.061995 2.940953 1.088590 1.811284 12 C 3.511481 2.807127 3.599761 1.407500 2.149690 13 C 2.445250 2.373599 3.197810 2.437298 3.412492 14 H 2.651125 2.555908 4.072957 3.412492 4.290513 15 H 2.555909 3.120937 2.940951 2.742589 3.799437 16 H 4.072958 2.940951 4.452946 2.143416 2.458425 11 12 13 14 15 11 H 0.000000 12 C 2.145488 0.000000 13 C 2.742590 1.407500 0.000000 14 H 3.799437 2.149690 1.089883 0.000000 15 H 2.599915 2.145488 1.088590 1.811284 0.000000 16 H 3.084650 1.090535 2.143417 2.458426 3.084650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950361 1.218660 0.254197 2 1 0 1.311619 2.145271 -0.191593 3 1 0 0.814248 1.299968 1.331179 4 6 0 1.431400 0.000016 -0.260163 5 6 0 0.950390 -1.218638 0.254198 6 1 0 1.311669 -2.145241 -0.191591 7 1 0 0.814276 -1.299948 1.331180 8 1 0 1.823249 0.000020 -1.277867 9 6 0 -0.950390 1.218638 -0.254197 10 1 0 -1.311669 2.145241 0.191594 11 1 0 -0.814278 1.299949 -1.331179 12 6 0 -1.431400 -0.000017 0.260163 13 6 0 -0.950360 -1.218660 -0.254198 14 1 0 -1.311619 -2.145272 0.191591 15 1 0 -0.814247 -1.299966 -1.331180 16 1 0 -1.823249 -0.000021 1.277867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147103 4.0708480 2.4591998 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74815 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54152 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40025 -0.37180 -0.36422 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06353 0.10945 0.11177 0.13035 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18921 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35232 0.35281 0.50257 0.51133 0.51633 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57622 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74334 0.74749 Alpha virt. eigenvalues -- 0.79550 0.80637 0.81028 0.83902 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94235 0.96054 0.97654 1.04809 1.16478 Alpha virt. eigenvalues -- 1.17994 1.22312 1.24480 1.37532 1.39592 Alpha virt. eigenvalues -- 1.40546 1.52920 1.56365 1.58508 1.71493 Alpha virt. eigenvalues -- 1.73396 1.74577 1.80036 1.80927 1.89201 Alpha virt. eigenvalues -- 1.95330 2.01549 2.04005 2.08510 2.08581 Alpha virt. eigenvalues -- 2.09169 2.24237 2.24529 2.26416 2.27464 Alpha virt. eigenvalues -- 2.28708 2.29590 2.30999 2.47295 2.51651 Alpha virt. eigenvalues -- 2.58634 2.59399 2.76195 2.79158 2.81320 Alpha virt. eigenvalues -- 2.84713 4.14462 4.25296 4.26650 4.42181 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092110 0.359563 0.375396 0.552865 -0.047610 0.005478 2 H 0.359563 0.577366 -0.041723 -0.028096 0.005478 -0.000204 3 H 0.375396 -0.041723 0.575619 -0.033088 -0.008051 -0.000122 4 C 0.552865 -0.028096 -0.033088 4.831587 0.552865 -0.028096 5 C -0.047610 0.005478 -0.008051 0.552865 5.092110 0.359563 6 H 0.005478 -0.000204 -0.000122 -0.028096 0.359563 0.577365 7 H -0.008051 -0.000122 0.004808 -0.033088 0.375396 -0.041723 8 H -0.053272 -0.007270 0.005619 0.377856 -0.053272 -0.007270 9 C 0.148780 -0.009392 -0.023415 -0.040060 -0.021657 0.000565 10 H -0.009392 -0.000788 -0.002091 0.002173 0.000565 -0.000002 11 H -0.023415 -0.002091 0.002412 -0.007663 -0.000150 -0.000044 12 C -0.040061 0.002173 -0.007663 -0.055271 -0.040061 0.002173 13 C -0.021657 0.000565 -0.000150 -0.040061 0.148780 -0.009392 14 H 0.000565 -0.000002 -0.000044 0.002173 -0.009392 -0.000788 15 H -0.000150 -0.000044 0.000066 -0.007663 -0.023415 -0.002091 16 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 -0.000048 7 8 9 10 11 12 1 C -0.008051 -0.053272 0.148780 -0.009392 -0.023415 -0.040061 2 H -0.000122 -0.007270 -0.009392 -0.000788 -0.002091 0.002173 3 H 0.004808 0.005619 -0.023415 -0.002091 0.002412 -0.007663 4 C -0.033088 0.377856 -0.040060 0.002173 -0.007663 -0.055271 5 C 0.375396 -0.053272 -0.021657 0.000565 -0.000150 -0.040061 6 H -0.041723 -0.007270 0.000565 -0.000002 -0.000044 0.002173 7 H 0.575619 0.005619 -0.000150 -0.000044 0.000066 -0.007663 8 H 0.005619 0.616932 -0.001121 -0.000048 0.001524 -0.000547 9 C -0.000150 -0.001121 5.092109 0.359563 0.375396 0.552865 10 H -0.000044 -0.000048 0.359563 0.577365 -0.041723 -0.028096 11 H 0.000066 0.001524 0.375396 -0.041723 0.575619 -0.033088 12 C -0.007663 -0.000547 0.552865 -0.028096 -0.033088 4.831587 13 C -0.023415 -0.001121 -0.047610 0.005478 -0.008051 0.552865 14 H -0.002091 -0.000048 0.005478 -0.000204 -0.000122 -0.028096 15 H 0.002412 0.001524 -0.008051 -0.000122 0.004808 -0.033088 16 H 0.001524 0.000027 -0.053272 -0.007270 0.005619 0.377856 13 14 15 16 1 C -0.021657 0.000565 -0.000150 -0.001121 2 H 0.000565 -0.000002 -0.000044 -0.000048 3 H -0.000150 -0.000044 0.000066 0.001524 4 C -0.040061 0.002173 -0.007663 -0.000547 5 C 0.148780 -0.009392 -0.023415 -0.001121 6 H -0.009392 -0.000788 -0.002091 -0.000048 7 H -0.023415 -0.002091 0.002412 0.001524 8 H -0.001121 -0.000048 0.001524 0.000027 9 C -0.047610 0.005478 -0.008051 -0.053272 10 H 0.005478 -0.000204 -0.000122 -0.007270 11 H -0.008051 -0.000122 0.004808 0.005619 12 C 0.552865 -0.028096 -0.033088 0.377856 13 C 5.092111 0.359563 0.375396 -0.053272 14 H 0.359563 0.577365 -0.041723 -0.007270 15 H 0.375396 -0.041723 0.575619 0.005619 16 H -0.053272 -0.007270 0.005619 0.616932 Mulliken atomic charges: 1 1 C -0.330029 2 H 0.144636 3 H 0.150902 4 C -0.045887 5 C -0.330029 6 H 0.144636 7 H 0.150902 8 H 0.114868 9 C -0.330029 10 H 0.144636 11 H 0.150902 12 C -0.045887 13 C -0.330029 14 H 0.144636 15 H 0.150902 16 H 0.114868 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034491 2 H 0.000000 3 H 0.000000 4 C 0.068982 5 C -0.034491 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.034491 10 H 0.000000 11 H 0.000000 12 C 0.068982 13 C -0.034491 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 571.0711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3972 YY= -35.5128 ZZ= -36.3847 XY= -0.0001 XZ= -1.6707 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5854 ZZ= 1.7136 XY= -0.0001 XZ= -1.6707 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0208 YYYY= -319.8272 ZZZZ= -91.2937 XXXY= -0.0006 XXXZ= -10.2069 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -1.4143 ZZZY= 0.0000 XXYY= -111.4101 XXZZ= -73.1130 YYZZ= -70.6280 XXYZ= 0.0000 YYXZ= -3.3165 ZZXY= 0.0000 N-N= 2.306262500429D+02 E-N=-1.003387622607D+03 KE= 2.321956331771D+02 1|1|UNPC-UNK|FTS|RB3LYP|6-31G(d)|C6H10|PCUSER|18-Mar-2011|0||# opt=(ca lcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity||Allyl_Chair_G uess_1_TS_OPT_v1_kga08_Re_OptTSFREQ||0,1|C,-0.9517807311,-1.2190439473 ,0.2469419357|H,-1.3092489446,-2.1457994195,-0.2015951428|H,-0.8238537 631,-1.3003041287,1.324930586|C,-1.4293805752,-0.0005930105,-0.2710666 669|C,-0.9528060593,1.2182537498,0.2469538502|H,-1.3110526095,2.144712 9051,-0.2015740671|H,-0.8249452677,1.2996111896,1.3249428524|H,-1.8134 551393,-0.000749348,-1.2917300749|C,0.9527928453,-1.2182411735,-0.2469 379677|H,1.3110393143,-2.1446998294,0.2015912937|H,0.8249329481,-1.299 5999294,-1.3249270624|C,1.4293671742,0.0006063648,0.2710815784|C,0.951 7668692,1.2190565294,-0.2469280571|H,1.3092351802,2.1458125505,0.20160 75618|H,0.8238390869,1.3003151678,-1.324916646|H,1.8134416715,0.000763 3294,1.2917450268||Version=IA32W-G03RevE.01|State=1-A|HF=-234.556983|R MSD=5.431e-009|RMSF=9.770e-006|Thermal=0.|Dipole=-0.0000004,-0.0000008 ,0.|PG=C01 [X(C6H10)]||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 13 minutes 57.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 13:19:00 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) 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=6,7=1,11=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; ------------------------------------------------ Allyl_Chair_Guess_1_TS_OPT_v1_kga08_Re_OptTSFREQ ------------------------------------------------ Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\CHAIR_BOAT\Allyl_Chair_Guess_1_TS_OPT_v1_kga08_Re_OptTSFREQ.chk Charge = 0 Multiplicity = 1 C,0,-0.9517807311,-1.2190439473,0.2469419357 H,0,-1.3092489446,-2.1457994195,-0.2015951428 H,0,-0.8238537631,-1.3003041287,1.324930586 C,0,-1.4293805752,-0.0005930105,-0.2710666669 C,0,-0.9528060593,1.2182537498,0.2469538502 H,0,-1.3110526095,2.1447129051,-0.2015740671 H,0,-0.8249452677,1.2996111896,1.3249428524 H,0,-1.8134551393,-0.000749348,-1.2917300749 C,0,0.9527928453,-1.2182411735,-0.2469379677 H,0,1.3110393143,-2.1446998294,0.2015912937 H,0,0.8249329481,-1.2995999294,-1.3249270624 C,0,1.4293671742,0.0006063648,0.2710815784 C,0,0.9517668692,1.2190565294,-0.2469280571 H,0,1.3092351802,2.1458125505,0.2016075618 H,0,0.8238390869,1.3003151678,-1.324916646 H,0,1.8134416715,0.0007633294,1.2917450268 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9676 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4453 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3736 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.4453 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3736 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4075 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.9676 calculate D2E/DX2 analytically ! ! R14 R(5,14) 2.4453 calculate D2E/DX2 analytically ! ! R15 R(5,15) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(6,13) 2.4453 calculate D2E/DX2 analytically ! ! R17 R(7,13) 2.3736 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4075 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(13,15) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4953 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2524 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 117.966 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.9541 calculate D2E/DX2 analytically ! ! A5 A(1,4,8) 117.6349 calculate D2E/DX2 analytically ! ! A6 A(5,4,8) 117.6349 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 118.2524 calculate D2E/DX2 analytically ! ! A8 A(4,5,7) 117.966 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 112.4953 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 112.4953 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.2524 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 117.9661 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 119.9541 calculate D2E/DX2 analytically ! ! A14 A(9,12,16) 117.6349 calculate D2E/DX2 analytically ! ! A15 A(13,12,16) 117.635 calculate D2E/DX2 analytically ! ! A16 A(12,13,14) 118.2524 calculate D2E/DX2 analytically ! ! A17 A(12,13,15) 117.966 calculate D2E/DX2 analytically ! ! A18 A(14,13,15) 112.4953 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.5744 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) -22.6159 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 41.4302 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) -163.6113 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,6) 177.5744 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,7) -41.43 calculate D2E/DX2 analytically ! ! D7 D(8,4,5,6) 22.6159 calculate D2E/DX2 analytically ! ! D8 D(8,4,5,7) 163.6115 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -177.5744 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,16) -22.6158 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 41.4301 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,16) -163.6114 calculate D2E/DX2 analytically ! ! D13 D(9,12,13,14) 177.5745 calculate D2E/DX2 analytically ! ! D14 D(9,12,13,15) -41.4301 calculate D2E/DX2 analytically ! ! D15 D(16,12,13,14) 22.616 calculate D2E/DX2 analytically ! ! D16 D(16,12,13,15) 163.6114 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951781 -1.219044 0.246942 2 1 0 -1.309249 -2.145799 -0.201595 3 1 0 -0.823854 -1.300304 1.324931 4 6 0 -1.429381 -0.000593 -0.271067 5 6 0 -0.952806 1.218254 0.246954 6 1 0 -1.311053 2.144713 -0.201574 7 1 0 -0.824945 1.299611 1.324943 8 1 0 -1.813455 -0.000749 -1.291730 9 6 0 0.952793 -1.218241 -0.246938 10 1 0 1.311039 -2.144700 0.201591 11 1 0 0.824933 -1.299600 -1.324927 12 6 0 1.429367 0.000606 0.271082 13 6 0 0.951767 1.219057 -0.246928 14 1 0 1.309235 2.145813 0.201608 15 1 0 0.823839 1.300315 -1.324917 16 1 0 1.813442 0.000763 1.291745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088590 1.811285 0.000000 4 C 1.407500 2.149690 2.145488 0.000000 5 C 2.437298 3.412492 2.742589 1.407500 0.000000 6 H 3.412492 4.290513 3.799437 2.149690 1.089883 7 H 2.742589 3.799437 2.599916 2.145488 1.088590 8 H 2.143417 2.458426 3.084650 1.090535 2.143416 9 C 1.967567 2.445251 2.373600 2.675444 3.132370 10 H 2.445251 2.651126 2.555908 3.511481 4.054197 11 H 2.373599 2.555907 3.120936 2.807128 3.459878 12 C 2.675443 3.511481 2.807129 2.909702 2.675443 13 C 3.132369 4.054196 3.459877 2.675442 1.967567 14 H 4.054196 5.043507 4.205668 3.511480 2.445251 15 H 3.459875 4.205665 4.061995 2.807127 2.373600 16 H 3.197811 4.072959 2.940953 3.599761 3.197811 6 7 8 9 10 6 H 0.000000 7 H 1.811284 0.000000 8 H 2.458426 3.084650 0.000000 9 C 4.054197 3.459876 3.197813 0.000000 10 H 5.043508 4.205666 4.072959 1.089883 0.000000 11 H 4.205668 4.061995 2.940953 1.088590 1.811284 12 C 3.511481 2.807127 3.599761 1.407500 2.149690 13 C 2.445250 2.373599 3.197810 2.437298 3.412492 14 H 2.651125 2.555908 4.072957 3.412492 4.290513 15 H 2.555909 3.120937 2.940951 2.742589 3.799437 16 H 4.072958 2.940951 4.452946 2.143416 2.458425 11 12 13 14 15 11 H 0.000000 12 C 2.145488 0.000000 13 C 2.742590 1.407500 0.000000 14 H 3.799437 2.149690 1.089883 0.000000 15 H 2.599915 2.145488 1.088590 1.811284 0.000000 16 H 3.084650 1.090535 2.143417 2.458426 3.084650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950361 1.218660 0.254197 2 1 0 1.311619 2.145271 -0.191593 3 1 0 0.814248 1.299968 1.331179 4 6 0 1.431400 0.000016 -0.260163 5 6 0 0.950390 -1.218638 0.254198 6 1 0 1.311669 -2.145241 -0.191591 7 1 0 0.814276 -1.299948 1.331180 8 1 0 1.823249 0.000020 -1.277867 9 6 0 -0.950390 1.218638 -0.254197 10 1 0 -1.311669 2.145241 0.191594 11 1 0 -0.814278 1.299949 -1.331179 12 6 0 -1.431400 -0.000017 0.260163 13 6 0 -0.950360 -1.218660 -0.254198 14 1 0 -1.311619 -2.145272 0.191591 15 1 0 -0.814247 -1.299966 -1.331180 16 1 0 -1.823249 -0.000021 1.277867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147103 4.0708480 2.4591998 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6262500429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: H:\COMP_MODULE_3\CHAIR_BOAT\Allyl_Chair_Guess_1_TS_OPT_v1_kga08_Re_OptTSFREQ.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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556983030 A.U. after 1 cycles Convg = 0.6369D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. 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. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74815 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54152 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40025 -0.37180 -0.36422 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06353 0.10945 0.11177 0.13035 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18921 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35232 0.35281 0.50257 0.51133 0.51633 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57622 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74334 0.74749 Alpha virt. eigenvalues -- 0.79550 0.80637 0.81028 0.83902 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94235 0.96054 0.97654 1.04809 1.16478 Alpha virt. eigenvalues -- 1.17994 1.22312 1.24480 1.37532 1.39592 Alpha virt. eigenvalues -- 1.40546 1.52920 1.56365 1.58508 1.71493 Alpha virt. eigenvalues -- 1.73396 1.74577 1.80036 1.80927 1.89201 Alpha virt. eigenvalues -- 1.95330 2.01549 2.04005 2.08510 2.08581 Alpha virt. eigenvalues -- 2.09169 2.24237 2.24529 2.26416 2.27464 Alpha virt. eigenvalues -- 2.28708 2.29590 2.30999 2.47295 2.51651 Alpha virt. eigenvalues -- 2.58634 2.59399 2.76195 2.79158 2.81320 Alpha virt. eigenvalues -- 2.84713 4.14462 4.25296 4.26650 4.42181 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092111 0.359563 0.375396 0.552865 -0.047610 0.005478 2 H 0.359563 0.577365 -0.041723 -0.028096 0.005478 -0.000204 3 H 0.375396 -0.041723 0.575619 -0.033088 -0.008051 -0.000122 4 C 0.552865 -0.028096 -0.033088 4.831587 0.552865 -0.028096 5 C -0.047610 0.005478 -0.008051 0.552865 5.092109 0.359563 6 H 0.005478 -0.000204 -0.000122 -0.028096 0.359563 0.577365 7 H -0.008051 -0.000122 0.004808 -0.033088 0.375396 -0.041723 8 H -0.053272 -0.007270 0.005619 0.377856 -0.053272 -0.007270 9 C 0.148780 -0.009392 -0.023415 -0.040061 -0.021657 0.000565 10 H -0.009392 -0.000788 -0.002091 0.002173 0.000565 -0.000002 11 H -0.023415 -0.002091 0.002412 -0.007663 -0.000150 -0.000044 12 C -0.040061 0.002173 -0.007663 -0.055271 -0.040060 0.002173 13 C -0.021657 0.000565 -0.000150 -0.040061 0.148780 -0.009392 14 H 0.000565 -0.000002 -0.000044 0.002173 -0.009392 -0.000788 15 H -0.000150 -0.000044 0.000066 -0.007663 -0.023415 -0.002091 16 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 -0.000048 7 8 9 10 11 12 1 C -0.008051 -0.053272 0.148780 -0.009392 -0.023415 -0.040061 2 H -0.000122 -0.007270 -0.009392 -0.000788 -0.002091 0.002173 3 H 0.004808 0.005619 -0.023415 -0.002091 0.002412 -0.007663 4 C -0.033088 0.377856 -0.040061 0.002173 -0.007663 -0.055271 5 C 0.375396 -0.053272 -0.021657 0.000565 -0.000150 -0.040060 6 H -0.041723 -0.007270 0.000565 -0.000002 -0.000044 0.002173 7 H 0.575619 0.005619 -0.000150 -0.000044 0.000066 -0.007663 8 H 0.005619 0.616932 -0.001121 -0.000048 0.001524 -0.000547 9 C -0.000150 -0.001121 5.092110 0.359563 0.375396 0.552865 10 H -0.000044 -0.000048 0.359563 0.577365 -0.041723 -0.028096 11 H 0.000066 0.001524 0.375396 -0.041723 0.575619 -0.033088 12 C -0.007663 -0.000547 0.552865 -0.028096 -0.033088 4.831587 13 C -0.023415 -0.001121 -0.047610 0.005478 -0.008051 0.552865 14 H -0.002091 -0.000048 0.005478 -0.000204 -0.000122 -0.028096 15 H 0.002412 0.001524 -0.008051 -0.000122 0.004808 -0.033088 16 H 0.001524 0.000027 -0.053272 -0.007270 0.005619 0.377856 13 14 15 16 1 C -0.021657 0.000565 -0.000150 -0.001121 2 H 0.000565 -0.000002 -0.000044 -0.000048 3 H -0.000150 -0.000044 0.000066 0.001524 4 C -0.040061 0.002173 -0.007663 -0.000547 5 C 0.148780 -0.009392 -0.023415 -0.001121 6 H -0.009392 -0.000788 -0.002091 -0.000048 7 H -0.023415 -0.002091 0.002412 0.001524 8 H -0.001121 -0.000048 0.001524 0.000027 9 C -0.047610 0.005478 -0.008051 -0.053272 10 H 0.005478 -0.000204 -0.000122 -0.007270 11 H -0.008051 -0.000122 0.004808 0.005619 12 C 0.552865 -0.028096 -0.033088 0.377856 13 C 5.092110 0.359563 0.375396 -0.053272 14 H 0.359563 0.577366 -0.041723 -0.007270 15 H 0.375396 -0.041723 0.575619 0.005619 16 H -0.053272 -0.007270 0.005619 0.616932 Mulliken atomic charges: 1 1 C -0.330030 2 H 0.144636 3 H 0.150902 4 C -0.045887 5 C -0.330028 6 H 0.144636 7 H 0.150902 8 H 0.114868 9 C -0.330029 10 H 0.144636 11 H 0.150903 12 C -0.045887 13 C -0.330029 14 H 0.144636 15 H 0.150902 16 H 0.114868 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034491 2 H 0.000000 3 H 0.000000 4 C 0.068981 5 C -0.034490 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.034491 10 H 0.000000 11 H 0.000000 12 C 0.068982 13 C -0.034491 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.126308 2 H -0.001762 3 H -0.029315 4 C -0.199709 5 C 0.126309 6 H -0.001762 7 H -0.029315 8 H 0.009245 9 C 0.126308 10 H -0.001762 11 H -0.029314 12 C -0.199709 13 C 0.126309 14 H -0.001762 15 H -0.029315 16 H 0.009245 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095232 2 H 0.000000 3 H 0.000000 4 C -0.190464 5 C 0.095233 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095232 10 H 0.000000 11 H 0.000000 12 C -0.190464 13 C 0.095232 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3972 YY= -35.5128 ZZ= -36.3847 XY= -0.0001 XZ= -1.6707 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5854 ZZ= 1.7136 XY= -0.0001 XZ= -1.6707 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0208 YYYY= -319.8272 ZZZZ= -91.2937 XXXY= -0.0006 XXXZ= -10.2069 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -1.4143 ZZZY= 0.0000 XXYY= -111.4101 XXZZ= -73.1130 YYZZ= -70.6280 XXYZ= 0.0000 YYXZ= -3.3165 ZZXY= 0.0000 N-N= 2.306262500429D+02 E-N=-1.003387622024D+03 KE= 2.321956329829D+02 Exact polarizability: 72.864 0.000 75.900 -6.017 0.000 53.231 Approx polarizability: 136.608 0.000 119.570 -14.513 0.000 78.976 Full mass-weighted force constant matrix: Low frequencies --- -565.5451 -0.0006 -0.0005 0.0004 21.9992 27.2968 Low frequencies --- 39.7630 194.5128 267.9400 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5395834 1.9447642 0.4004359 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 -- -565.5451 194.5128 267.9068 Red. masses -- 10.4771 2.1448 7.9642 Frc consts -- 1.9744 0.0478 0.3368 IR Inten -- 0.0825 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 2 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 3 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 4 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 5 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 6 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 7 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 8 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 9 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 10 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 11 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 12 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 13 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 14 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 15 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 16 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 4 5 6 A A A Frequencies -- 375.6128 387.7251 439.3601 Red. masses -- 1.9547 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3004 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 2 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 3 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 4 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 5 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 6 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 7 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 8 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 11 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 13 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 14 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 15 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 16 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 7 8 9 A A A Frequencies -- 486.9832 518.3480 780.2927 Red. masses -- 1.5359 2.7518 1.3929 Frc consts -- 0.2146 0.4356 0.4997 IR Inten -- 1.2459 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 -0.03 0.02 2 1 0.00 0.03 0.23 -0.05 0.01 0.04 -0.27 -0.01 -0.16 3 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 0.12 0.08 0.03 4 6 0.10 0.00 -0.03 0.24 0.00 -0.02 0.11 0.00 0.05 5 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 0.03 0.02 6 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 -0.27 0.01 -0.16 7 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.08 0.03 8 1 0.39 0.00 0.08 0.58 0.00 0.12 -0.46 0.00 -0.17 9 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 -0.03 -0.02 10 1 0.00 -0.03 0.23 0.05 0.01 -0.04 0.27 -0.01 0.16 11 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 -0.12 0.08 -0.03 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 -0.11 0.00 -0.05 13 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 0.03 -0.02 14 1 0.00 0.03 0.23 0.05 -0.01 -0.04 0.27 0.01 0.16 15 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 16 1 0.39 0.00 0.08 -0.58 0.00 -0.12 0.46 0.00 0.17 10 11 12 A A A Frequencies -- 791.4856 828.5281 882.7226 Red. masses -- 1.7477 1.1727 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3750 0.0000 30.2636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 2 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 3 1 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 4 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 5 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 6 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 7 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 8 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 0.16 0.00 9 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 10 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 11 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 12 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 13 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 14 1 -0.33 0.03 -0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 15 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 16 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 0.16 0.00 13 14 15 A A A Frequencies -- 940.5543 988.7836 990.0000 Red. masses -- 1.2569 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1062 0.0000 18.8989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.07 0.03 -0.10 0.03 0.01 0.04 -0.03 2 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 0.20 0.07 0.18 3 1 0.20 0.29 0.08 -0.06 0.10 -0.01 -0.25 -0.07 -0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 0.03 0.00 0.05 5 6 0.01 0.00 -0.07 0.03 0.10 0.03 0.01 -0.04 -0.03 6 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 0.20 -0.07 0.18 7 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 -0.25 0.07 -0.05 8 1 0.00 0.19 0.00 0.33 0.00 0.16 -0.43 0.00 -0.14 9 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 0.01 -0.04 -0.03 10 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 0.20 -0.07 0.18 11 1 -0.20 0.29 -0.08 0.06 0.10 0.01 -0.25 0.07 -0.05 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 0.03 0.00 0.05 13 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 0.01 0.04 -0.03 14 1 0.20 -0.19 -0.16 0.25 0.14 0.27 0.20 0.07 0.18 15 1 0.20 0.29 0.08 0.06 -0.10 0.01 -0.25 -0.07 -0.05 16 1 0.00 0.19 0.00 -0.33 0.00 -0.16 -0.43 0.00 -0.14 16 17 18 A A A Frequencies -- 1002.1453 1036.7358 1053.3879 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2440 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 2 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 3 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 0.19 0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 5 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 6 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 7 1 0.24 0.23 0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 8 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 9 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 10 1 0.26 0.16 -0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 11 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 13 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 14 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 15 1 0.24 -0.23 0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 16 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 19 20 21 A A A Frequencies -- 1056.0282 1127.1586 1127.4974 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6892 0.9206 0.9056 IR Inten -- 1.4578 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 2 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 3 1 -0.41 0.12 -0.09 0.33 -0.06 0.04 0.43 0.02 0.12 4 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 5 6 0.01 -0.01 0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 6 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 7 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 8 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 9 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 10 1 -0.20 -0.09 0.02 0.34 0.08 0.08 0.07 0.04 -0.01 11 1 0.41 0.12 0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 12 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 13 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 14 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 15 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 16 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 22 23 24 A A A Frequencies -- 1160.8146 1260.0130 1271.6471 Red. masses -- 1.3811 1.4097 1.8638 Frc consts -- 1.0965 1.3187 1.7758 IR Inten -- 0.5140 1.4977 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 2 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 3 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 4 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 5 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 6 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 7 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 8 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 9 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 11 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 12 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 14 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 15 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 16 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 25 26 27 A A A Frequencies -- 1297.1176 1301.6366 1439.5452 Red. masses -- 1.2888 2.0179 1.4087 Frc consts -- 1.2776 2.0144 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 2 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 3 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 4 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 5 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 6 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 7 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 8 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 9 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 10 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 11 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 14 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 15 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 16 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 28 29 30 A A A Frequencies -- 1472.5552 1549.5116 1550.5052 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7825 1.7522 IR Inten -- 0.0000 7.3045 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 2 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 3 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 4 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 5 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 6 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 7 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 8 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 10 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 11 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 12 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 13 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 14 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 15 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 16 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 31 32 33 A A A Frequencies -- 1556.0574 1609.5254 3127.8688 Red. masses -- 1.6154 2.9392 1.0584 Frc consts -- 2.3046 4.4862 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 2 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 3 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 6 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 7 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 8 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 9 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 11 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 14 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 15 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 16 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3128.9091 3132.0727 3132.6149 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1059 6.1111 6.1297 IR Inten -- 25.2874 52.7792 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 2 1 0.12 0.31 -0.16 0.11 0.29 -0.15 -0.11 -0.29 0.15 3 1 -0.05 0.01 0.30 -0.05 0.02 0.35 0.05 -0.01 -0.28 4 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 6 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 -0.11 0.29 0.15 7 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 0.05 0.01 -0.28 8 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 9 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 10 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 0.11 -0.29 -0.15 11 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 -0.05 -0.01 0.28 12 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 13 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 14 1 0.12 0.31 -0.16 0.11 0.29 -0.15 0.11 0.29 -0.15 15 1 -0.05 0.01 0.30 -0.05 0.02 0.35 -0.05 0.01 0.28 16 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 37 38 39 A A A Frequencies -- 3143.6989 3144.9747 3196.3994 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3384 6.3291 6.7111 IR Inten -- 21.8169 0.0000 11.1895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 2 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 3 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 4 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 6 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 7 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 8 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 9 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 10 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 11 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 12 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 14 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 15 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 16 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3199.7170 3200.5303 3202.7584 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0489 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 0.11 0.28 -0.13 3 1 -0.05 0.03 0.34 -0.05 0.03 0.35 0.05 -0.03 -0.35 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 6 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 0.11 -0.28 -0.13 7 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 0.05 0.03 -0.35 8 1 -0.06 0.00 0.15 0.00 0.00 0.00 0.06 0.00 -0.16 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 10 1 0.11 -0.30 -0.14 -0.11 0.30 0.14 0.11 -0.28 -0.13 11 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 0.05 0.03 -0.35 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 14 1 0.11 0.30 -0.14 0.11 0.29 -0.14 0.11 0.28 -0.13 15 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 0.05 -0.03 -0.35 16 1 0.06 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 399.74685 443.33299 733.87337 X 0.99990 -0.00001 -0.01410 Y 0.00001 1.00000 0.00000 Z 0.01410 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11802 Rotational constants (GHZ): 4.51471 4.07085 2.45920 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.2 (Joules/Mol) 89.13986 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.86 385.46 540.42 557.85 632.14 (Kelvin) 700.66 745.79 1122.67 1138.77 1192.07 1270.04 1353.25 1422.64 1424.39 1441.86 1491.63 1515.59 1519.39 1621.73 1622.22 1670.15 1812.88 1829.61 1866.26 1872.76 2071.18 2118.68 2229.40 2230.83 2238.82 2315.75 4500.30 4501.80 4506.35 4507.13 4523.08 4524.91 4598.90 4603.67 4604.84 4608.05 Zero-point correction= 0.142053 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148918 Thermal correction to Gibbs Free Energy= 0.113168 Sum of electronic and zero-point Energies= -234.414930 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.318 9.746 Vibration 1 0.635 1.848 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883748D-52 -52.053672 -119.858008 Total V=0 0.193298D+14 13.286227 30.592669 Vib (Bot) 0.234216D-64 -64.630383 -148.816957 Vib (Bot) 1 0.102723D+01 0.011666 0.026861 Vib (Bot) 2 0.722143D+00 -0.141377 -0.325532 Vib (Bot) 3 0.482833D+00 -0.316203 -0.728085 Vib (Bot) 4 0.463790D+00 -0.333679 -0.768324 Vib (Bot) 5 0.393661D+00 -0.404877 -0.932264 Vib (Bot) 6 0.341371D+00 -0.466774 -1.074786 Vib (Bot) 7 0.311872D+00 -0.506024 -1.165162 Vib (V=0) 0.512289D+01 0.709515 1.633720 Vib (V=0) 1 0.164245D+01 0.215492 0.496189 Vib (V=0) 2 0.137835D+01 0.139358 0.320884 Vib (V=0) 3 0.119507D+01 0.077395 0.178208 Vib (V=0) 4 0.118198D+01 0.072611 0.167193 Vib (V=0) 5 0.113637D+01 0.055521 0.127841 Vib (V=0) 6 0.110542D+01 0.043528 0.100226 Vib (V=0) 7 0.108929D+01 0.037144 0.085527 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129097D+06 5.110914 11.768316 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001448 -0.000020331 0.000009588 2 1 0.000001317 0.000005197 0.000001283 3 1 -0.000004026 0.000001114 -0.000006442 4 6 -0.000012514 -0.000000161 -0.000029611 5 6 0.000001836 0.000020547 0.000009528 6 1 0.000001244 -0.000005196 0.000001280 7 1 -0.000004129 -0.000001149 -0.000006361 8 1 0.000006087 -0.000000031 0.000004772 9 6 -0.000001775 -0.000020466 -0.000009510 10 1 -0.000001252 0.000005202 -0.000001299 11 1 0.000004123 0.000001151 0.000006380 12 6 0.000012423 0.000000085 0.000029589 13 6 -0.000001390 0.000020282 -0.000009552 14 1 -0.000001319 -0.000005189 -0.000001276 15 1 0.000004020 -0.000001096 0.000006426 16 1 -0.000006092 0.000000040 -0.000004796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029611 RMS 0.000009769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017288 RMS 0.000005477 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 --- -0.02457 0.00496 0.01687 0.01753 0.02168 Eigenvalues --- 0.02236 0.02713 0.02764 0.03119 0.03140 Eigenvalues --- 0.03292 0.03489 0.04685 0.06217 0.07001 Eigenvalues --- 0.08729 0.10694 0.10822 0.11295 0.11589 Eigenvalues --- 0.12153 0.13874 0.15132 0.15383 0.16267 Eigenvalues --- 0.19230 0.20447 0.24647 0.32149 0.32613 Eigenvalues --- 0.33890 0.33946 0.35111 0.35215 0.36300 Eigenvalues --- 0.37535 0.38393 0.38937 0.41572 0.47718 Eigenvalues --- 0.47800 0.478221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01393 -0.01125 -0.10001 0.40572 0.25006 R6 R7 R8 R9 R10 1 0.11959 0.25006 0.11959 0.10001 0.00000 R11 R12 R13 R14 R15 1 0.01393 0.01125 -0.40572 -0.25006 -0.11959 R16 R17 R18 R19 R20 1 -0.25007 -0.11959 -0.01393 -0.01125 -0.10001 R21 R22 R23 R24 A1 1 0.10001 0.00000 0.01393 0.01125 0.03631 A2 A3 A4 A5 A6 1 0.06692 0.06233 0.00000 0.01282 -0.01282 A7 A8 A9 A10 A11 1 -0.06692 -0.06233 -0.03631 0.03630 0.06692 A12 A13 A14 A15 A16 1 0.06233 0.00000 0.01282 -0.01282 -0.06692 A17 A18 D1 D2 D3 1 -0.06233 -0.03631 0.15125 0.14812 -0.11217 D4 D5 D6 D7 D8 1 -0.11531 0.15125 -0.11217 0.14812 -0.11531 D9 D10 D11 D12 D13 1 0.15125 0.14812 -0.11217 -0.11531 0.15125 D14 D15 D16 1 -0.11217 0.14812 -0.11531 Angle between quadratic step and forces= 65.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65979 0.00002 0.00000 0.00004 0.00004 2.65983 R4 3.71816 0.00000 0.00000 0.00008 0.00008 3.71824 R5 4.62085 0.00000 0.00000 0.00008 0.00008 4.62094 R6 4.48545 0.00000 0.00000 0.00008 0.00008 4.48553 R7 4.62086 0.00000 0.00000 0.00008 0.00008 4.62094 R8 4.48545 0.00000 0.00000 0.00007 0.00007 4.48553 R9 2.65979 0.00002 0.00000 0.00004 0.00004 2.65983 R10 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R13 3.71816 0.00000 0.00000 0.00008 0.00008 3.71824 R14 4.62085 0.00000 0.00000 0.00008 0.00008 4.62094 R15 4.48545 0.00000 0.00000 0.00007 0.00007 4.48553 R16 4.62085 0.00000 0.00000 0.00008 0.00008 4.62094 R17 4.48545 0.00000 0.00000 0.00008 0.00008 4.48553 R18 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R19 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R20 2.65979 0.00002 0.00000 0.00004 0.00004 2.65983 R21 2.65979 0.00002 0.00000 0.00004 0.00004 2.65983 R22 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R23 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R24 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A2 2.06389 0.00000 0.00000 0.00001 0.00001 2.06391 A3 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A4 2.09359 0.00000 0.00000 -0.00003 -0.00003 2.09356 A5 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A6 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A7 2.06389 0.00000 0.00000 0.00001 0.00001 2.06391 A8 2.05890 0.00000 0.00000 -0.00002 -0.00002 2.05888 A9 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A10 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A11 2.06389 0.00000 0.00000 0.00001 0.00001 2.06391 A12 2.05890 0.00000 0.00000 -0.00002 -0.00002 2.05888 A13 2.09359 0.00000 0.00000 -0.00003 -0.00003 2.09356 A14 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A15 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A16 2.06389 0.00000 0.00000 0.00001 0.00001 2.06391 A17 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A18 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 D1 -3.09926 0.00000 0.00000 -0.00007 -0.00007 -3.09933 D2 -0.39472 0.00000 0.00000 -0.00003 -0.00003 -0.39475 D3 0.72309 0.00000 0.00000 -0.00008 -0.00008 0.72301 D4 -2.85556 0.00000 0.00000 -0.00004 -0.00004 -2.85559 D5 3.09926 0.00000 0.00000 0.00007 0.00007 3.09933 D6 -0.72309 0.00000 0.00000 0.00008 0.00008 -0.72301 D7 0.39472 0.00000 0.00000 0.00003 0.00003 0.39475 D8 2.85556 0.00000 0.00000 0.00004 0.00004 2.85559 D9 -3.09926 0.00000 0.00000 -0.00007 -0.00007 -3.09933 D10 -0.39472 0.00000 0.00000 -0.00003 -0.00003 -0.39475 D11 0.72309 0.00000 0.00000 -0.00008 -0.00008 0.72301 D12 -2.85556 0.00000 0.00000 -0.00004 -0.00004 -2.85559 D13 3.09926 0.00000 0.00000 0.00007 0.00007 3.09933 D14 -0.72309 0.00000 0.00000 0.00008 0.00008 -0.72301 D15 0.39472 0.00000 0.00000 0.00003 0.00003 0.39475 D16 2.85556 0.00000 0.00000 0.00004 0.00004 2.85559 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-3.199625D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9676 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4453 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,9) 2.4453 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0905 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,13) 1.9676 -DE/DX = 0.0 ! ! R14 R(5,14) 2.4453 -DE/DX = 0.0 ! ! R15 R(5,15) 2.3736 -DE/DX = 0.0 ! ! R16 R(6,13) 2.4453 -DE/DX = 0.0 ! ! R17 R(7,13) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(12,16) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,14) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,15) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4953 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2524 -DE/DX = 0.0 ! ! A3 A(3,1,4) 117.966 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9541 -DE/DX = 0.0 ! ! A5 A(1,4,8) 117.6349 -DE/DX = 0.0 ! ! A6 A(5,4,8) 117.6349 -DE/DX = 0.0 ! ! A7 A(4,5,6) 118.2524 -DE/DX = 0.0 ! ! A8 A(4,5,7) 117.966 -DE/DX = 0.0 ! ! A9 A(6,5,7) 112.4953 -DE/DX = 0.0 ! ! A10 A(10,9,11) 112.4953 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.2524 -DE/DX = 0.0 ! ! A12 A(11,9,12) 117.9661 -DE/DX = 0.0 ! ! A13 A(9,12,13) 119.9541 -DE/DX = 0.0 ! ! A14 A(9,12,16) 117.6349 -DE/DX = 0.0 ! ! A15 A(13,12,16) 117.635 -DE/DX = 0.0 ! ! A16 A(12,13,14) 118.2524 -DE/DX = 0.0 ! ! A17 A(12,13,15) 117.966 -DE/DX = 0.0 ! ! A18 A(14,13,15) 112.4953 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.5744 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) -22.6159 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 41.4302 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) -163.6113 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) 177.5744 -DE/DX = 0.0 ! ! D6 D(1,4,5,7) -41.43 -DE/DX = 0.0 ! ! D7 D(8,4,5,6) 22.6159 -DE/DX = 0.0 ! ! D8 D(8,4,5,7) 163.6115 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -177.5744 -DE/DX = 0.0 ! ! D10 D(10,9,12,16) -22.6158 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 41.4301 -DE/DX = 0.0 ! ! D12 D(11,9,12,16) -163.6114 -DE/DX = 0.0 ! ! D13 D(9,12,13,14) 177.5745 -DE/DX = 0.0 ! ! D14 D(9,12,13,15) -41.4301 -DE/DX = 0.0 ! ! D15 D(16,12,13,14) 22.616 -DE/DX = 0.0 ! ! D16 D(16,12,13,15) 163.6114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|18-Mar-2011|0||#N Geom= AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Allyl_Chai r_Guess_1_TS_OPT_v1_kga08_Re_OptTSFREQ||0,1|C,-0.9517807311,-1.2190439 473,0.2469419357|H,-1.3092489446,-2.1457994195,-0.2015951428|H,-0.8238 537631,-1.3003041287,1.324930586|C,-1.4293805752,-0.0005930105,-0.2710 666669|C,-0.9528060593,1.2182537498,0.2469538502|H,-1.3110526095,2.144 7129051,-0.2015740671|H,-0.8249452677,1.2996111896,1.3249428524|H,-1.8 134551393,-0.000749348,-1.2917300749|C,0.9527928453,-1.2182411735,-0.2 469379677|H,1.3110393143,-2.1446998294,0.2015912937|H,0.8249329481,-1. 2995999294,-1.3249270624|C,1.4293671742,0.0006063648,0.2710815784|C,0. 9517668692,1.2190565294,-0.2469280571|H,1.3092351802,2.1458125505,0.20 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Job cpu time: 0 days 0 hours 9 minutes 53.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 13:28:53 2011.