Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/oa1811/Documents/Physical Computational Labs/Gau-668.inp" -scrdir="/Users/oa1811/Documents/Physical Computational Labs/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 692. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 22-Oct-2013 ****************************************** %chk=OJA_Chair_TS_ReOpt_freq.chk -------------------------------------------- # opt freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- Chair TS Re-opt&freq -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.43117 0.00004 0.26061 H -1.8221 0.00012 1.27865 C -0.9503 1.21859 -0.25427 H -1.31158 2.14546 0.19098 H -0.81431 1.29921 -1.33132 C -0.95093 -1.21858 -0.25426 H -0.8146 -1.29933 -1.33125 H -1.3121 -2.14538 0.19119 C 1.43117 0. -0.26061 H 1.82211 0.00007 -1.27865 C 0.95089 -1.21861 0.25426 H 1.31204 -2.14542 -0.19119 H 0.81458 -1.29936 1.33125 C 0.95034 1.21857 0.25427 H 0.81432 1.29919 1.33132 H 1.31164 2.14542 -0.19098 Add virtual bond connecting atoms C11 and C6 Dist= 3.72D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.72D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 estimate D2E/DX2 ! ! R2 R(1,3) 1.4076 estimate D2E/DX2 ! ! R3 R(1,6) 1.4074 estimate D2E/DX2 ! ! R4 R(3,4) 1.0899 estimate D2E/DX2 ! ! R5 R(3,5) 1.0886 estimate D2E/DX2 ! ! R6 R(3,14) 1.9675 estimate D2E/DX2 ! ! R7 R(6,7) 1.0886 estimate D2E/DX2 ! ! R8 R(6,8) 1.0899 estimate D2E/DX2 ! ! R9 R(6,11) 1.9686 estimate D2E/DX2 ! ! R10 R(9,10) 1.0905 estimate D2E/DX2 ! ! R11 R(9,11) 1.4074 estimate D2E/DX2 ! ! R12 R(9,14) 1.4076 estimate D2E/DX2 ! ! R13 R(11,12) 1.0899 estimate D2E/DX2 ! ! R14 R(11,13) 1.0886 estimate D2E/DX2 ! ! R15 R(14,15) 1.0886 estimate D2E/DX2 ! ! R16 R(14,16) 1.0899 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.6381 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.6395 estimate D2E/DX2 ! ! A3 A(3,1,6) 119.9478 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.2651 estimate D2E/DX2 ! ! A5 A(1,3,5) 117.9504 estimate D2E/DX2 ! ! A6 A(1,3,14) 103.6192 estimate D2E/DX2 ! ! A7 A(4,3,5) 112.4968 estimate D2E/DX2 ! ! A8 A(4,3,14) 102.3942 estimate D2E/DX2 ! ! A9 A(5,3,14) 97.7612 estimate D2E/DX2 ! ! A10 A(1,6,7) 117.9629 estimate D2E/DX2 ! ! A11 A(1,6,8) 118.2754 estimate D2E/DX2 ! ! A12 A(1,6,11) 103.6013 estimate D2E/DX2 ! ! A13 A(7,6,8) 112.5061 estimate D2E/DX2 ! ! A14 A(7,6,11) 97.7345 estimate D2E/DX2 ! ! A15 A(8,6,11) 102.3891 estimate D2E/DX2 ! ! A16 A(10,9,11) 117.6396 estimate D2E/DX2 ! ! A17 A(10,9,14) 117.6381 estimate D2E/DX2 ! ! A18 A(11,9,14) 119.9478 estimate D2E/DX2 ! ! A19 A(6,11,9) 103.6015 estimate D2E/DX2 ! ! A20 A(6,11,12) 102.3896 estimate D2E/DX2 ! ! A21 A(6,11,13) 97.7353 estimate D2E/DX2 ! ! A22 A(9,11,12) 118.2749 estimate D2E/DX2 ! ! A23 A(9,11,13) 117.9624 estimate D2E/DX2 ! ! A24 A(12,11,13) 112.506 estimate D2E/DX2 ! ! A25 A(3,14,9) 103.6192 estimate D2E/DX2 ! ! A26 A(3,14,15) 97.7598 estimate D2E/DX2 ! ! A27 A(3,14,16) 102.3943 estimate D2E/DX2 ! ! A28 A(9,14,15) 117.951 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.2655 estimate D2E/DX2 ! ! A30 A(15,14,16) 112.4968 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -22.6772 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -163.6711 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 89.7189 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -177.6402 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 41.3659 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -65.244 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 163.6898 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 22.644 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -89.7386 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -41.3476 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 177.6066 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 65.224 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 54.0577 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -67.2577 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 177.5708 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.5704 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 56.255 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -58.9164 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -67.2577 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 171.4269 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 56.2555 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.0402 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.5544 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 67.2731 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 67.2732 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -56.2409 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -171.4135 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -177.5546 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 58.9313 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -56.2413 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -89.7393 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 22.6439 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 163.6882 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 65.2238 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 177.6069 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -41.3488 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 89.7197 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -163.6719 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -22.6767 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -65.2437 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 41.3648 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -177.64 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431172 0.000036 0.260607 2 1 0 -1.822099 0.000118 1.278652 3 6 0 -0.950303 1.218594 -0.254268 4 1 0 -1.311579 2.145460 0.190985 5 1 0 -0.814307 1.299212 -1.331323 6 6 0 -0.950927 -1.218580 -0.254261 7 1 0 -0.814605 -1.299334 -1.331253 8 1 0 -1.312097 -2.145384 0.191192 9 6 0 1.431174 -0.000004 -0.260605 10 1 0 1.822112 0.000067 -1.278645 11 6 0 0.950887 -1.218608 0.254260 12 1 0 1.312040 -2.145418 -0.191195 13 1 0 0.814578 -1.299357 1.331254 14 6 0 0.950340 1.218566 0.254266 15 1 0 0.814319 1.299191 1.331318 16 1 0 1.311643 2.145425 -0.190980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407557 2.143491 0.000000 4 H 2.149883 2.458890 1.089886 0.000000 5 H 2.145373 3.084682 1.088597 1.811308 0.000000 6 C 1.407391 2.143359 2.437174 3.412489 2.741898 7 H 2.145352 3.084675 2.741946 3.798788 2.598546 8 H 2.149842 2.458831 3.412576 4.290844 3.798827 9 C 2.909413 3.599041 2.675155 3.511359 2.806525 10 H 3.599050 4.451971 3.196943 4.072167 2.939602 11 C 2.675694 3.197518 3.132583 4.054591 3.459682 12 H 3.511739 4.072665 4.054473 5.043914 4.205558 13 H 2.806795 2.939978 3.459590 4.205654 4.061422 14 C 2.675156 3.196936 1.967499 2.445284 2.373727 15 H 2.806503 2.939569 2.373704 2.556555 3.121231 16 H 3.511361 4.072161 2.445285 2.650884 2.556584 6 7 8 9 10 6 C 0.000000 7 H 1.088584 0.000000 8 H 1.089880 1.811391 0.000000 9 C 2.675700 2.806789 3.511739 0.000000 10 H 3.197532 2.939981 4.072671 1.090522 0.000000 11 C 1.968626 2.374306 2.446218 1.407394 2.143363 12 H 2.446227 2.556992 2.651851 2.149840 2.458827 13 H 2.374319 3.121407 2.557000 2.145350 3.084673 14 C 3.132587 3.459584 4.054474 1.407554 2.143489 15 H 3.459671 4.061404 4.205547 2.145375 3.084684 16 H 4.054597 4.205652 5.043917 2.149884 2.458893 11 12 13 14 15 11 C 0.000000 12 H 1.089880 0.000000 13 H 1.088585 1.811391 0.000000 14 C 2.437175 3.412573 2.741947 0.000000 15 H 2.741900 3.798829 2.598548 1.088596 0.000000 16 H 3.412492 4.290843 3.798789 1.089886 1.811307 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431172 -0.000036 0.260607 2 1 0 1.822099 -0.000118 1.278652 3 6 0 0.950303 -1.218594 -0.254268 4 1 0 1.311579 -2.145460 0.190985 5 1 0 0.814307 -1.299212 -1.331323 6 6 0 0.950927 1.218580 -0.254261 7 1 0 0.814605 1.299334 -1.331253 8 1 0 1.312097 2.145384 0.191192 9 6 0 -1.431174 0.000004 -0.260605 10 1 0 -1.822112 -0.000067 -1.278645 11 6 0 -0.950887 1.218608 0.254260 12 1 0 -1.312040 2.145418 -0.191195 13 1 0 -0.814578 1.299358 1.331254 14 6 0 -0.950341 -1.218566 0.254266 15 1 0 -0.814319 -1.299191 1.331318 16 1 0 -1.311643 -2.145425 -0.190980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147048 4.0704325 2.4593260 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6240692635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.556982947 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0102 ********************************************************************** 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 -- -10.18657 -10.18655 -10.18655 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74817 -0.69937 -0.62958 Alpha occ. eigenvalues -- -0.55614 -0.54157 -0.46975 -0.44896 -0.43220 Alpha occ. eigenvalues -- -0.40023 -0.37182 -0.36419 -0.35732 -0.34743 Alpha occ. eigenvalues -- -0.33454 -0.26406 -0.19353 Alpha virt. eigenvalues -- -0.01114 0.06341 0.10949 0.11180 0.13038 Alpha virt. eigenvalues -- 0.14644 0.15186 0.15429 0.18915 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19920 0.22330 0.30423 0.31672 Alpha virt. eigenvalues -- 0.35241 0.35281 0.50255 0.51121 0.51635 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57622 0.60943 0.62533 Alpha virt. eigenvalues -- 0.63436 0.64908 0.66883 0.74332 0.74734 Alpha virt. eigenvalues -- 0.79559 0.80641 0.81022 0.83911 0.85955 Alpha virt. eigenvalues -- 0.86131 0.87829 0.90602 0.93794 0.94174 Alpha virt. eigenvalues -- 0.94267 0.96056 0.97653 1.04825 1.16437 Alpha virt. eigenvalues -- 1.17968 1.22354 1.24474 1.37506 1.39584 Alpha virt. eigenvalues -- 1.40561 1.52920 1.56349 1.58539 1.71492 Alpha virt. eigenvalues -- 1.73389 1.74586 1.80017 1.80956 1.89186 Alpha virt. eigenvalues -- 1.95357 2.01548 2.04010 2.08501 2.08583 Alpha virt. eigenvalues -- 2.09136 2.24267 2.24546 2.26392 2.27472 Alpha virt. eigenvalues -- 2.28691 2.29592 2.31002 2.47294 2.51661 Alpha virt. eigenvalues -- 2.58627 2.59375 2.76198 2.79170 2.81319 Alpha virt. eigenvalues -- 2.84725 4.14476 4.25306 4.26656 4.42180 Alpha virt. eigenvalues -- 4.42269 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831395 0.377851 0.552715 -0.028083 -0.033102 0.553118 2 H 0.377851 0.616922 -0.053278 -0.007257 0.005619 -0.053268 3 C 0.552715 -0.053278 5.092161 0.359580 0.375375 -0.047576 4 H -0.028083 -0.007257 0.359580 0.577302 -0.041708 0.005474 5 H -0.033102 0.005619 0.375375 -0.041708 0.575648 -0.008066 6 C 0.553118 -0.053268 -0.047576 0.005474 -0.008066 5.092146 7 H -0.033106 0.005620 -0.008069 -0.000121 0.004821 0.375388 8 H -0.028088 -0.007262 0.005475 -0.000204 -0.000121 0.359579 9 C -0.055273 -0.000546 -0.040069 0.002170 -0.007652 -0.040024 10 H -0.000546 0.000027 -0.001126 -0.000048 0.001529 -0.001126 11 C -0.040025 -0.001126 -0.021649 0.000564 -0.000151 0.148361 12 H 0.002164 -0.000048 0.000563 -0.000002 -0.000044 -0.009346 13 H -0.007648 0.001526 -0.000151 -0.000044 0.000066 -0.023358 14 C -0.040069 -0.001126 0.148907 -0.009406 -0.023412 -0.021649 15 H -0.007652 0.001529 -0.023414 -0.002087 0.002413 -0.000151 16 H 0.002170 -0.000048 -0.009406 -0.000791 -0.002087 0.000564 7 8 9 10 11 12 1 C -0.033106 -0.028088 -0.055273 -0.000546 -0.040025 0.002164 2 H 0.005620 -0.007262 -0.000546 0.000027 -0.001126 -0.000048 3 C -0.008069 0.005475 -0.040069 -0.001126 -0.021649 0.000563 4 H -0.000121 -0.000204 0.002170 -0.000048 0.000564 -0.000002 5 H 0.004821 -0.000121 -0.007652 0.001529 -0.000151 -0.000044 6 C 0.375388 0.359579 -0.040024 -0.001126 0.148361 -0.009346 7 H 0.575601 -0.041727 -0.007648 0.001526 -0.023358 -0.002083 8 H -0.041727 0.577282 0.002164 -0.000048 -0.009346 -0.000789 9 C -0.007648 0.002164 4.831393 0.377851 0.553116 -0.028088 10 H 0.001526 -0.000048 0.377851 0.616921 -0.053268 -0.007262 11 C -0.023358 -0.009346 0.553116 -0.053268 5.092152 0.359578 12 H -0.002083 -0.000789 -0.028088 -0.007262 0.359578 0.577283 13 H 0.002406 -0.002083 -0.033106 0.005620 0.375388 -0.041727 14 C -0.000151 0.000563 0.552716 -0.053278 -0.047576 0.005475 15 H 0.000066 -0.000044 -0.033102 0.005619 -0.008066 -0.000121 16 H -0.000044 -0.000002 -0.028083 -0.007256 0.005474 -0.000204 13 14 15 16 1 C -0.007648 -0.040069 -0.007652 0.002170 2 H 0.001526 -0.001126 0.001529 -0.000048 3 C -0.000151 0.148907 -0.023414 -0.009406 4 H -0.000044 -0.009406 -0.002087 -0.000791 5 H 0.000066 -0.023412 0.002413 -0.002087 6 C -0.023358 -0.021649 -0.000151 0.000564 7 H 0.002406 -0.000151 0.000066 -0.000044 8 H -0.002083 0.000563 -0.000044 -0.000002 9 C -0.033106 0.552716 -0.033102 -0.028083 10 H 0.005620 -0.053278 0.005619 -0.007256 11 C 0.375388 -0.047576 -0.008066 0.005474 12 H -0.041727 0.005475 -0.000121 -0.000204 13 H 0.575601 -0.008069 0.004821 -0.000121 14 C -0.008069 5.092156 0.375375 0.359581 15 H 0.004821 0.375375 0.575649 -0.041708 16 H -0.000121 0.359581 -0.041708 0.577302 Mulliken charges: 1 1 C -0.045820 2 H 0.114865 3 C -0.330039 4 H 0.144659 5 H 0.150871 6 C -0.330065 7 H 0.150879 8 H 0.144650 9 C -0.045819 10 H 0.114865 11 C -0.330068 12 H 0.144649 13 H 0.150879 14 C -0.330037 15 H 0.150872 16 H 0.144660 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069045 3 C -0.034509 6 C -0.034537 9 C 0.069046 11 C -0.034540 14 C -0.034506 Electronic spatial extent (au): = 571.0642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3996 YY= -35.5114 ZZ= -36.3835 XY= 0.0001 XZ= 1.6682 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3014 YY= 2.5868 ZZ= 1.7146 XY= 0.0001 XZ= 1.6682 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0021 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0013 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0009 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0421 YYYY= -319.7557 ZZZZ= -91.3262 XXXY= 0.0007 XXXZ= 10.1868 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= 1.4166 ZZZY= 0.0000 XXYY= -111.3881 XXZZ= -73.1198 YYZZ= -70.6382 XXYZ= 0.0000 YYXZ= 3.3143 ZZXY= -0.0001 N-N= 2.306240692635D+02 E-N=-1.003383264614D+03 KE= 2.321955092366D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044939 -0.000048400 -0.000003291 2 1 -0.000023885 0.000000888 -0.000007322 3 6 0.000085780 0.000020923 0.000010700 4 1 0.000009669 -0.000016279 0.000012567 5 1 -0.000020447 0.000013640 0.000007779 6 6 -0.000056759 0.000024337 0.000002990 7 1 -0.000001307 -0.000012025 0.000013087 8 1 0.000019169 0.000016842 0.000016252 9 6 0.000044824 -0.000051718 0.000003443 10 1 0.000023659 0.000000922 0.000007215 11 6 0.000060002 0.000026805 -0.000003048 12 1 -0.000019821 0.000016573 -0.000016230 13 1 0.000000077 -0.000012330 -0.000013552 14 6 -0.000088599 0.000023053 -0.000010743 15 1 0.000021981 0.000013298 -0.000007151 16 1 -0.000009404 -0.000016532 -0.000012695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088599 RMS 0.000028788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050729 RMS 0.000013964 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00752 0.01513 0.02083 0.02180 0.03249 Eigenvalues --- 0.04130 0.04441 0.05731 0.05740 0.06153 Eigenvalues --- 0.06738 0.06816 0.06949 0.07016 0.08021 Eigenvalues --- 0.08035 0.08046 0.08056 0.08385 0.09440 Eigenvalues --- 0.09487 0.11242 0.11734 0.14294 0.14647 Eigenvalues --- 0.14662 0.17059 0.22095 0.34752 0.34752 Eigenvalues --- 0.34826 0.34826 0.34827 0.34827 0.34975 Eigenvalues --- 0.34975 0.34977 0.34977 0.40737 0.41943 Eigenvalues --- 0.44404 0.44404 RFO step: Lambda=-2.66563176D-07 EMin= 7.51850509D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029675 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R2 2.65990 0.00003 0.00000 0.00008 0.00008 2.65997 R3 2.65958 -0.00002 0.00000 -0.00006 -0.00006 2.65953 R4 2.05959 -0.00001 0.00000 -0.00004 -0.00004 2.05955 R5 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R6 3.71803 -0.00003 0.00000 -0.00030 -0.00030 3.71774 R7 2.05713 -0.00001 0.00000 -0.00003 -0.00003 2.05710 R8 2.05957 -0.00001 0.00000 -0.00004 -0.00004 2.05953 R9 3.72016 0.00005 0.00000 0.00052 0.00052 3.72068 R10 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R11 2.65959 -0.00002 0.00000 -0.00006 -0.00006 2.65953 R12 2.65989 0.00003 0.00000 0.00008 0.00008 2.65997 R13 2.05957 -0.00001 0.00000 -0.00004 -0.00004 2.05953 R14 2.05713 -0.00001 0.00000 -0.00003 -0.00003 2.05710 R15 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R16 2.05959 -0.00001 0.00000 -0.00004 -0.00004 2.05955 A1 2.05317 0.00000 0.00000 -0.00002 -0.00002 2.05315 A2 2.05320 0.00001 0.00000 -0.00001 -0.00001 2.05319 A3 2.09348 -0.00002 0.00000 0.00001 0.00001 2.09349 A4 2.06412 -0.00001 0.00000 -0.00018 -0.00018 2.06394 A5 2.05862 0.00000 0.00000 0.00006 0.00006 2.05868 A6 1.80850 0.00002 0.00000 0.00030 0.00030 1.80879 A7 1.96344 0.00000 0.00000 -0.00005 -0.00005 1.96339 A8 1.78712 -0.00001 0.00000 -0.00010 -0.00010 1.78702 A9 1.70626 0.00000 0.00000 0.00005 0.00005 1.70630 A10 2.05884 0.00001 0.00000 0.00013 0.00013 2.05897 A11 2.06430 -0.00001 0.00000 -0.00010 -0.00010 2.06419 A12 1.80818 0.00001 0.00000 0.00016 0.00016 1.80834 A13 1.96360 0.00000 0.00000 0.00002 0.00002 1.96363 A14 1.70579 -0.00002 0.00000 -0.00012 -0.00012 1.70567 A15 1.78703 0.00000 0.00000 -0.00013 -0.00013 1.78690 A16 2.05320 0.00001 0.00000 -0.00001 -0.00001 2.05319 A17 2.05317 0.00000 0.00000 -0.00003 -0.00003 2.05315 A18 2.09348 -0.00002 0.00000 0.00001 0.00001 2.09349 A19 1.80819 0.00001 0.00000 0.00016 0.00016 1.80834 A20 1.78704 0.00000 0.00000 -0.00013 -0.00013 1.78690 A21 1.70580 -0.00002 0.00000 -0.00013 -0.00013 1.70568 A22 2.06429 -0.00001 0.00000 -0.00010 -0.00010 2.06419 A23 2.05883 0.00001 0.00000 0.00013 0.00013 2.05897 A24 1.96360 0.00000 0.00000 0.00002 0.00002 1.96363 A25 1.80850 0.00002 0.00000 0.00030 0.00030 1.80879 A26 1.70623 0.00000 0.00000 0.00006 0.00006 1.70629 A27 1.78712 -0.00001 0.00000 -0.00010 -0.00010 1.78702 A28 2.05863 0.00000 0.00000 0.00005 0.00005 2.05869 A29 2.06412 -0.00001 0.00000 -0.00018 -0.00018 2.06394 A30 1.96344 0.00000 0.00000 -0.00005 -0.00005 1.96339 D1 -0.39579 0.00000 0.00000 0.00035 0.00035 -0.39544 D2 -2.85660 0.00001 0.00000 0.00062 0.00062 -2.85598 D3 1.56589 0.00000 0.00000 0.00035 0.00035 1.56624 D4 -3.10041 0.00001 0.00000 0.00043 0.00043 -3.09998 D5 0.72197 0.00002 0.00000 0.00069 0.00069 0.72266 D6 -1.13872 0.00001 0.00000 0.00042 0.00042 -1.13830 D7 2.85693 0.00000 0.00000 -0.00045 -0.00045 2.85648 D8 0.39521 -0.00001 0.00000 -0.00053 -0.00053 0.39468 D9 -1.56623 -0.00001 0.00000 -0.00044 -0.00044 -1.56667 D10 -0.72165 -0.00001 0.00000 -0.00052 -0.00052 -0.72218 D11 3.09982 -0.00002 0.00000 -0.00061 -0.00061 3.09921 D12 1.13837 -0.00002 0.00000 -0.00051 -0.00051 1.13786 D13 0.94348 0.00000 0.00000 -0.00022 -0.00022 0.94327 D14 -1.17387 0.00000 0.00000 -0.00039 -0.00039 -1.17426 D15 3.09920 0.00000 0.00000 -0.00034 -0.00034 3.09886 D16 3.09919 0.00000 0.00000 -0.00033 -0.00033 3.09885 D17 0.98184 -0.00001 0.00000 -0.00051 -0.00051 0.98133 D18 -1.02829 -0.00001 0.00000 -0.00046 -0.00046 -1.02874 D19 -1.17387 0.00000 0.00000 -0.00039 -0.00039 -1.17426 D20 2.99196 -0.00001 0.00000 -0.00057 -0.00057 2.99140 D21 0.98184 -0.00001 0.00000 -0.00051 -0.00051 0.98133 D22 -0.94318 -0.00001 0.00000 0.00023 0.00023 -0.94295 D23 -3.09891 0.00000 0.00000 0.00033 0.00033 -3.09858 D24 1.17414 0.00000 0.00000 0.00038 0.00038 1.17452 D25 1.17414 0.00000 0.00000 0.00038 0.00038 1.17452 D26 -0.98159 0.00000 0.00000 0.00048 0.00048 -0.98111 D27 -2.99173 0.00001 0.00000 0.00052 0.00052 -2.99121 D28 -3.09891 0.00000 0.00000 0.00033 0.00033 -3.09858 D29 1.02854 0.00000 0.00000 0.00043 0.00043 1.02898 D30 -0.98160 0.00001 0.00000 0.00048 0.00048 -0.98111 D31 -1.56625 -0.00001 0.00000 -0.00043 -0.00043 -1.56668 D32 0.39521 -0.00001 0.00000 -0.00054 -0.00054 0.39467 D33 2.85690 0.00000 0.00000 -0.00043 -0.00043 2.85646 D34 1.13837 -0.00002 0.00000 -0.00051 -0.00051 1.13786 D35 3.09983 -0.00002 0.00000 -0.00061 -0.00061 3.09921 D36 -0.72167 -0.00001 0.00000 -0.00051 -0.00051 -0.72218 D37 1.56590 0.00000 0.00000 0.00034 0.00034 1.56625 D38 -2.85661 0.00001 0.00000 0.00063 0.00063 -2.85598 D39 -0.39578 0.00000 0.00000 0.00035 0.00035 -0.39543 D40 -1.13872 0.00001 0.00000 0.00042 0.00042 -1.13830 D41 0.72195 0.00002 0.00000 0.00070 0.00070 0.72266 D42 -3.10040 0.00001 0.00000 0.00042 0.00042 -3.09998 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001184 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.332915D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4074 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9686 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4074 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6381 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6395 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9478 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2651 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9504 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6192 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4968 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3942 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7612 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9629 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2754 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6013 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.5061 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7345 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3891 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6396 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6381 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9478 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6015 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3896 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7353 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2749 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9624 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.506 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6192 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7598 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3943 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.951 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2655 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4968 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6772 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.6711 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7189 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.6402 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.3659 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.244 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 163.6898 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 22.644 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7386 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -41.3476 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.6066 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.224 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0577 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.2577 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.5708 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5704 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.255 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -58.9164 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.2577 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 171.4269 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.2555 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0402 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5544 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.2731 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.2732 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.2409 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -171.4135 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.5546 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 58.9313 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.2413 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7393 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6439 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6882 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.2238 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.6069 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.3488 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7197 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.6719 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6767 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.2437 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.3648 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.64 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431172 0.000036 0.260607 2 1 0 -1.822099 0.000118 1.278652 3 6 0 -0.950303 1.218594 -0.254268 4 1 0 -1.311579 2.145460 0.190985 5 1 0 -0.814307 1.299212 -1.331323 6 6 0 -0.950927 -1.218580 -0.254261 7 1 0 -0.814605 -1.299334 -1.331253 8 1 0 -1.312097 -2.145384 0.191192 9 6 0 1.431174 -0.000004 -0.260605 10 1 0 1.822112 0.000067 -1.278645 11 6 0 0.950887 -1.218608 0.254260 12 1 0 1.312040 -2.145418 -0.191195 13 1 0 0.814578 -1.299357 1.331254 14 6 0 0.950340 1.218566 0.254266 15 1 0 0.814319 1.299191 1.331318 16 1 0 1.311643 2.145425 -0.190980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407557 2.143491 0.000000 4 H 2.149883 2.458890 1.089886 0.000000 5 H 2.145373 3.084682 1.088597 1.811308 0.000000 6 C 1.407391 2.143359 2.437174 3.412489 2.741898 7 H 2.145352 3.084675 2.741946 3.798788 2.598546 8 H 2.149842 2.458831 3.412576 4.290844 3.798827 9 C 2.909413 3.599041 2.675155 3.511359 2.806525 10 H 3.599050 4.451971 3.196943 4.072167 2.939602 11 C 2.675694 3.197518 3.132583 4.054591 3.459682 12 H 3.511739 4.072665 4.054473 5.043914 4.205558 13 H 2.806795 2.939978 3.459590 4.205654 4.061422 14 C 2.675156 3.196936 1.967499 2.445284 2.373727 15 H 2.806503 2.939569 2.373704 2.556555 3.121231 16 H 3.511361 4.072161 2.445285 2.650884 2.556584 6 7 8 9 10 6 C 0.000000 7 H 1.088584 0.000000 8 H 1.089880 1.811391 0.000000 9 C 2.675700 2.806789 3.511739 0.000000 10 H 3.197532 2.939981 4.072671 1.090522 0.000000 11 C 1.968626 2.374306 2.446218 1.407394 2.143363 12 H 2.446227 2.556992 2.651851 2.149840 2.458827 13 H 2.374319 3.121407 2.557000 2.145350 3.084673 14 C 3.132587 3.459584 4.054474 1.407554 2.143489 15 H 3.459671 4.061404 4.205547 2.145375 3.084684 16 H 4.054597 4.205652 5.043917 2.149884 2.458893 11 12 13 14 15 11 C 0.000000 12 H 1.089880 0.000000 13 H 1.088585 1.811391 0.000000 14 C 2.437175 3.412573 2.741947 0.000000 15 H 2.741900 3.798829 2.598548 1.088596 0.000000 16 H 3.412492 4.290843 3.798789 1.089886 1.811307 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431172 -0.000036 0.260607 2 1 0 1.822099 -0.000118 1.278652 3 6 0 0.950303 -1.218594 -0.254268 4 1 0 1.311579 -2.145460 0.190985 5 1 0 0.814307 -1.299212 -1.331323 6 6 0 0.950927 1.218580 -0.254261 7 1 0 0.814605 1.299334 -1.331253 8 1 0 1.312097 2.145384 0.191192 9 6 0 -1.431174 0.000004 -0.260605 10 1 0 -1.822112 -0.000067 -1.278645 11 6 0 -0.950887 1.218608 0.254260 12 1 0 -1.312040 2.145418 -0.191195 13 1 0 -0.814578 1.299358 1.331254 14 6 0 -0.950341 -1.218566 0.254266 15 1 0 -0.814319 -1.299191 1.331318 16 1 0 -1.311643 -2.145425 -0.190980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147048 4.0704325 2.4593260 1\1\GINC-DYN1192-181\FOpt\RB3LYP\6-31G(d)\C6H10\OA1811\22-Oct-2013\0\\ # opt freq rb3lyp/6-31g(d) geom=connectivity\\Chair TS Re-opt&freq\\0, 1\C,-1.43117205,0.00003551,0.26060706\H,-1.82209874,0.00011799,1.27865 195\C,-0.95030302,1.21859384,-0.25426769\H,-1.31157889,2.14545983,0.19 098469\H,-0.81430703,1.29921186,-1.33132348\C,-0.9509268,-1.21858008,- 0.25426108\H,-0.81460497,-1.29933382,-1.33125271\H,-1.31209674,-2.1453 8383,0.19119197\C,1.4311736,-0.00000402,-0.26060527\H,1.82211245,0.000 06745,-1.27864534\C,0.95088676,-1.21860827,0.25425991\H,1.31204001,-2. 14541803,-0.19119455\H,0.81457809,-1.29935748,1.33125409\C,0.95034049, 1.21856641,0.25426639\H,0.81431939,1.29919071,1.33131774\H,1.31164254, 2.14542498,-0.19098026\\Version=EM64M-G09RevD.01\State=1-A\HF=-234.556 9829\RMSD=7.427e-09\RMSF=2.879e-05\Dipole=0.0000026,0.0001205,-0.00000 04\Quadrupole=-3.1979912,1.9232091,1.2747821,0.0000735,-1.2402881,0.00 00271\PG=C01 [X(C6H10)]\\@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 54.3 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 14:27:13 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "OJA_Chair_TS_ReOpt_freq.chk" -------------------- Chair TS Re-opt&freq -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.43117205,0.00003551,0.26060706 H,0,-1.82209874,0.00011799,1.27865195 C,0,-0.95030302,1.21859384,-0.25426769 H,0,-1.31157889,2.14545983,0.19098469 H,0,-0.81430703,1.29921186,-1.33132348 C,0,-0.9509268,-1.21858008,-0.25426108 H,0,-0.81460497,-1.29933382,-1.33125271 H,0,-1.31209674,-2.14538383,0.19119197 C,0,1.4311736,-0.00000402,-0.26060527 H,0,1.82211245,0.00006745,-1.27864534 C,0,0.95088676,-1.21860827,0.25425991 H,0,1.31204001,-2.14541803,-0.19119455 H,0,0.81457809,-1.29935748,1.33125409 C,0,0.95034049,1.21856641,0.25426639 H,0,0.81431939,1.29919071,1.33131774 H,0,1.31164254,2.14542498,-0.19098026 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4076 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4074 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9686 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4074 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4076 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6381 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6395 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9478 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2651 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9504 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6192 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4968 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.3942 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.7612 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9629 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2754 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6013 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.5061 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 97.7345 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 102.3891 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6396 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6381 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9478 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.6015 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.3896 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.7353 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2749 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9624 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.506 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6192 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 97.7598 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 102.3943 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.951 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2655 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4968 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -22.6772 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -163.6711 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 89.7189 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.6402 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 41.3659 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -65.244 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 163.6898 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 22.644 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -89.7386 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -41.3476 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.6066 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 65.224 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.0577 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -67.2577 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.5708 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.5704 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.255 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -58.9164 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -67.2577 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 171.4269 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.2555 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.0402 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.5544 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 67.2731 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 67.2732 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.2409 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -171.4135 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.5546 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 58.9313 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.2413 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -89.7393 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 22.6439 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.6882 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 65.2238 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.6069 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -41.3488 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 89.7197 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -163.6719 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -22.6767 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -65.2437 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 41.3648 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.64 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431172 0.000036 0.260607 2 1 0 -1.822099 0.000118 1.278652 3 6 0 -0.950303 1.218594 -0.254268 4 1 0 -1.311579 2.145460 0.190985 5 1 0 -0.814307 1.299212 -1.331323 6 6 0 -0.950927 -1.218580 -0.254261 7 1 0 -0.814605 -1.299334 -1.331253 8 1 0 -1.312097 -2.145384 0.191192 9 6 0 1.431174 -0.000004 -0.260605 10 1 0 1.822112 0.000067 -1.278645 11 6 0 0.950887 -1.218608 0.254260 12 1 0 1.312040 -2.145418 -0.191195 13 1 0 0.814578 -1.299357 1.331254 14 6 0 0.950340 1.218566 0.254266 15 1 0 0.814319 1.299191 1.331318 16 1 0 1.311643 2.145425 -0.190980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407557 2.143491 0.000000 4 H 2.149883 2.458890 1.089886 0.000000 5 H 2.145373 3.084682 1.088597 1.811308 0.000000 6 C 1.407391 2.143359 2.437174 3.412489 2.741898 7 H 2.145352 3.084675 2.741946 3.798788 2.598546 8 H 2.149842 2.458831 3.412576 4.290844 3.798827 9 C 2.909413 3.599041 2.675155 3.511359 2.806525 10 H 3.599050 4.451971 3.196943 4.072167 2.939602 11 C 2.675694 3.197518 3.132583 4.054591 3.459682 12 H 3.511739 4.072665 4.054473 5.043914 4.205558 13 H 2.806795 2.939978 3.459590 4.205654 4.061422 14 C 2.675156 3.196936 1.967499 2.445284 2.373727 15 H 2.806503 2.939569 2.373704 2.556555 3.121231 16 H 3.511361 4.072161 2.445285 2.650884 2.556584 6 7 8 9 10 6 C 0.000000 7 H 1.088584 0.000000 8 H 1.089880 1.811391 0.000000 9 C 2.675700 2.806789 3.511739 0.000000 10 H 3.197532 2.939981 4.072671 1.090522 0.000000 11 C 1.968626 2.374306 2.446218 1.407394 2.143363 12 H 2.446227 2.556992 2.651851 2.149840 2.458827 13 H 2.374319 3.121407 2.557000 2.145350 3.084673 14 C 3.132587 3.459584 4.054474 1.407554 2.143489 15 H 3.459671 4.061404 4.205547 2.145375 3.084684 16 H 4.054597 4.205652 5.043917 2.149884 2.458893 11 12 13 14 15 11 C 0.000000 12 H 1.089880 0.000000 13 H 1.088585 1.811391 0.000000 14 C 2.437175 3.412573 2.741947 0.000000 15 H 2.741900 3.798829 2.598548 1.088596 0.000000 16 H 3.412492 4.290843 3.798789 1.089886 1.811307 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431172 -0.000036 0.260607 2 1 0 1.822099 -0.000118 1.278652 3 6 0 0.950303 -1.218594 -0.254268 4 1 0 1.311579 -2.145460 0.190985 5 1 0 0.814307 -1.299212 -1.331323 6 6 0 0.950927 1.218580 -0.254261 7 1 0 0.814605 1.299334 -1.331253 8 1 0 1.312097 2.145384 0.191192 9 6 0 -1.431174 0.000004 -0.260605 10 1 0 -1.822112 -0.000067 -1.278645 11 6 0 -0.950887 1.218608 0.254260 12 1 0 -1.312040 2.145418 -0.191195 13 1 0 -0.814578 1.299358 1.331254 14 6 0 -0.950341 -1.218566 0.254266 15 1 0 -0.814319 -1.299191 1.331318 16 1 0 -1.311643 -2.145425 -0.190980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147048 4.0704325 2.4593260 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6240692635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_Chair_TS_ReOpt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.556982947 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.83D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.21D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-04 2.60D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -10.18657 -10.18655 -10.18655 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74817 -0.69937 -0.62958 Alpha occ. eigenvalues -- -0.55614 -0.54157 -0.46975 -0.44896 -0.43220 Alpha occ. eigenvalues -- -0.40023 -0.37182 -0.36419 -0.35732 -0.34743 Alpha occ. eigenvalues -- -0.33454 -0.26406 -0.19353 Alpha virt. eigenvalues -- -0.01114 0.06341 0.10949 0.11180 0.13038 Alpha virt. eigenvalues -- 0.14644 0.15186 0.15429 0.18915 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19920 0.22330 0.30423 0.31672 Alpha virt. eigenvalues -- 0.35241 0.35281 0.50255 0.51121 0.51635 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57622 0.60943 0.62533 Alpha virt. eigenvalues -- 0.63436 0.64908 0.66883 0.74332 0.74734 Alpha virt. eigenvalues -- 0.79559 0.80641 0.81022 0.83911 0.85955 Alpha virt. eigenvalues -- 0.86131 0.87829 0.90602 0.93794 0.94174 Alpha virt. eigenvalues -- 0.94267 0.96056 0.97653 1.04825 1.16437 Alpha virt. eigenvalues -- 1.17968 1.22354 1.24474 1.37506 1.39584 Alpha virt. eigenvalues -- 1.40561 1.52920 1.56349 1.58539 1.71492 Alpha virt. eigenvalues -- 1.73389 1.74586 1.80017 1.80956 1.89186 Alpha virt. eigenvalues -- 1.95357 2.01548 2.04010 2.08501 2.08583 Alpha virt. eigenvalues -- 2.09136 2.24267 2.24546 2.26392 2.27472 Alpha virt. eigenvalues -- 2.28691 2.29592 2.31002 2.47294 2.51661 Alpha virt. eigenvalues -- 2.58627 2.59375 2.76198 2.79170 2.81319 Alpha virt. eigenvalues -- 2.84725 4.14476 4.25306 4.26656 4.42180 Alpha virt. eigenvalues -- 4.42269 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831393 0.377851 0.552715 -0.028083 -0.033102 0.553118 2 H 0.377851 0.616922 -0.053278 -0.007257 0.005619 -0.053268 3 C 0.552715 -0.053278 5.092162 0.359580 0.375375 -0.047576 4 H -0.028083 -0.007257 0.359580 0.577302 -0.041708 0.005474 5 H -0.033102 0.005619 0.375375 -0.041708 0.575649 -0.008066 6 C 0.553118 -0.053268 -0.047576 0.005474 -0.008066 5.092146 7 H -0.033106 0.005620 -0.008069 -0.000121 0.004821 0.375388 8 H -0.028088 -0.007262 0.005475 -0.000204 -0.000121 0.359579 9 C -0.055273 -0.000546 -0.040069 0.002170 -0.007652 -0.040024 10 H -0.000546 0.000027 -0.001126 -0.000048 0.001529 -0.001126 11 C -0.040025 -0.001126 -0.021649 0.000564 -0.000151 0.148361 12 H 0.002164 -0.000048 0.000563 -0.000002 -0.000044 -0.009346 13 H -0.007648 0.001526 -0.000151 -0.000044 0.000066 -0.023358 14 C -0.040069 -0.001126 0.148907 -0.009406 -0.023412 -0.021649 15 H -0.007652 0.001529 -0.023414 -0.002087 0.002413 -0.000151 16 H 0.002170 -0.000048 -0.009406 -0.000791 -0.002087 0.000564 7 8 9 10 11 12 1 C -0.033106 -0.028088 -0.055273 -0.000546 -0.040025 0.002164 2 H 0.005620 -0.007262 -0.000546 0.000027 -0.001126 -0.000048 3 C -0.008069 0.005475 -0.040069 -0.001126 -0.021649 0.000563 4 H -0.000121 -0.000204 0.002170 -0.000048 0.000564 -0.000002 5 H 0.004821 -0.000121 -0.007652 0.001529 -0.000151 -0.000044 6 C 0.375388 0.359579 -0.040024 -0.001126 0.148361 -0.009346 7 H 0.575601 -0.041727 -0.007648 0.001526 -0.023358 -0.002083 8 H -0.041727 0.577282 0.002164 -0.000048 -0.009346 -0.000789 9 C -0.007648 0.002164 4.831394 0.377851 0.553116 -0.028088 10 H 0.001526 -0.000048 0.377851 0.616921 -0.053268 -0.007262 11 C -0.023358 -0.009346 0.553116 -0.053268 5.092152 0.359578 12 H -0.002083 -0.000789 -0.028088 -0.007262 0.359578 0.577283 13 H 0.002406 -0.002083 -0.033106 0.005620 0.375388 -0.041727 14 C -0.000151 0.000563 0.552716 -0.053278 -0.047576 0.005475 15 H 0.000066 -0.000044 -0.033102 0.005619 -0.008066 -0.000121 16 H -0.000044 -0.000002 -0.028083 -0.007256 0.005474 -0.000204 13 14 15 16 1 C -0.007648 -0.040069 -0.007652 0.002170 2 H 0.001526 -0.001126 0.001529 -0.000048 3 C -0.000151 0.148907 -0.023414 -0.009406 4 H -0.000044 -0.009406 -0.002087 -0.000791 5 H 0.000066 -0.023412 0.002413 -0.002087 6 C -0.023358 -0.021649 -0.000151 0.000564 7 H 0.002406 -0.000151 0.000066 -0.000044 8 H -0.002083 0.000563 -0.000044 -0.000002 9 C -0.033106 0.552716 -0.033102 -0.028083 10 H 0.005620 -0.053278 0.005619 -0.007256 11 C 0.375388 -0.047576 -0.008066 0.005474 12 H -0.041727 0.005475 -0.000121 -0.000204 13 H 0.575601 -0.008069 0.004821 -0.000121 14 C -0.008069 5.092156 0.375375 0.359581 15 H 0.004821 0.375375 0.575649 -0.041708 16 H -0.000121 0.359581 -0.041708 0.577302 Mulliken charges: 1 1 C -0.045818 2 H 0.114865 3 C -0.330039 4 H 0.144659 5 H 0.150871 6 C -0.330066 7 H 0.150879 8 H 0.144650 9 C -0.045820 10 H 0.114865 11 C -0.330068 12 H 0.144649 13 H 0.150879 14 C -0.330038 15 H 0.150872 16 H 0.144660 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069047 3 C -0.034509 6 C -0.034537 9 C 0.069046 11 C -0.034540 14 C -0.034506 APT charges: 1 1 C -0.199665 2 H 0.009256 3 C 0.126243 4 H -0.001734 5 H -0.029337 6 C 0.126164 7 H -0.029286 8 H -0.001641 9 C -0.199664 10 H 0.009256 11 C 0.126162 12 H -0.001642 13 H -0.029287 14 C 0.126244 15 H -0.029336 16 H -0.001733 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190409 3 C 0.095173 6 C 0.095237 9 C -0.190408 11 C 0.095233 14 C 0.095175 Electronic spatial extent (au): = 571.0642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3996 YY= -35.5114 ZZ= -36.3835 XY= 0.0001 XZ= 1.6682 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3014 YY= 2.5868 ZZ= 1.7146 XY= 0.0001 XZ= 1.6682 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0021 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0013 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0009 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0421 YYYY= -319.7557 ZZZZ= -91.3262 XXXY= 0.0007 XXXZ= 10.1868 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= 1.4166 ZZZY= 0.0000 XXYY= -111.3881 XXZZ= -73.1198 YYZZ= -70.6382 XXYZ= 0.0000 YYXZ= 3.3143 ZZXY= -0.0001 N-N= 2.306240692635D+02 E-N=-1.003383264635D+03 KE= 2.321955091821D+02 Exact polarizability: 72.842 0.000 75.907 6.012 0.000 53.242 Approx polarizability: 136.516 0.000 119.604 14.512 0.000 79.003 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.6514 0.0005 0.0007 0.0009 22.2501 27.1900 Low frequencies --- 40.0587 194.6924 267.8431 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5332929 1.9481389 0.4006290 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 -- -565.6514 194.6924 267.8092 Red. masses -- 10.4865 2.1453 7.9576 Frc consts -- 1.9769 0.0479 0.3363 IR Inten -- 0.0810 0.8700 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 3 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 4 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 5 1 -0.11 0.03 0.01 0.17 -0.20 0.14 0.14 0.04 -0.04 6 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 0.11 0.03 -0.01 -0.17 -0.20 -0.14 0.14 -0.04 -0.04 8 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 9 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 11 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 12 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 13 1 -0.11 0.03 0.01 0.17 -0.20 0.14 -0.14 -0.04 0.04 14 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 15 1 0.11 0.03 -0.01 -0.17 -0.20 -0.14 -0.14 0.04 0.04 16 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 4 5 6 A A A Frequencies -- 375.7177 387.6275 439.5945 Red. masses -- 1.9546 4.2986 1.7819 Frc consts -- 0.1626 0.3805 0.2029 IR Inten -- 3.2958 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 3 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 4 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 5 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 6 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 7 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 8 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 11 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 12 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 13 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 14 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 15 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 16 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 7 8 9 A A A Frequencies -- 486.9319 518.3924 780.3271 Red. masses -- 1.5364 2.7505 1.3929 Frc consts -- 0.2146 0.4355 0.4997 IR Inten -- 1.2457 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 -0.39 0.00 0.08 0.58 0.00 -0.11 0.46 0.00 -0.17 3 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 4 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 5 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 6 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 7 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 8 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 9 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 -0.39 0.00 0.08 -0.58 0.00 0.11 -0.46 0.00 0.17 11 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 12 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 13 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 14 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 15 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 16 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 10 11 12 A A A Frequencies -- 791.3921 828.4841 882.2933 Red. masses -- 1.7468 1.1725 1.1204 Frc consts -- 0.6446 0.4742 0.5139 IR Inten -- 168.1876 0.0030 30.3185 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 3 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 4 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 5 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 6 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 7 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 8 1 -0.33 0.02 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 9 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.16 0.00 11 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 12 1 -0.33 -0.02 0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 13 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 15 1 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 16 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 13 14 15 A A A Frequencies -- 940.5751 988.6734 989.9763 Red. masses -- 1.2565 1.6846 1.1775 Frc consts -- 0.6549 0.9702 0.6799 IR Inten -- 1.0999 0.0000 18.9463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 2 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.13 3 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 4 1 -0.19 -0.19 -0.16 0.25 -0.14 -0.27 -0.19 0.07 0.18 5 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.24 -0.07 -0.05 6 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 7 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 8 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 9 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 10 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.13 11 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 12 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 13 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 14 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 15 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.24 0.07 -0.05 16 1 0.19 -0.19 0.16 -0.25 -0.14 0.27 -0.19 -0.07 0.18 16 17 18 A A A Frequencies -- 1001.9625 1036.7149 1053.2372 Red. masses -- 1.0374 1.6526 1.2831 Frc consts -- 0.6136 1.0465 0.8386 IR Inten -- 0.0000 0.2454 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 4 1 0.26 0.16 0.07 0.33 0.30 0.12 -0.38 -0.25 -0.05 5 1 -0.24 -0.23 0.03 0.07 -0.04 0.01 -0.19 0.01 0.02 6 6 0.01 0.01 0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 7 1 0.24 -0.23 -0.03 0.08 0.04 0.01 -0.19 -0.01 0.02 8 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 12 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 0.37 0.25 0.05 13 1 0.24 0.23 -0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 14 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 15 1 -0.24 0.23 0.03 0.07 0.04 0.01 0.19 0.01 -0.02 16 1 0.27 -0.16 0.07 0.33 -0.30 0.12 0.38 -0.25 0.05 19 20 21 A A A Frequencies -- 1055.8822 1126.8914 1127.5066 Red. masses -- 1.0489 1.2299 1.2085 Frc consts -- 0.6890 0.9202 0.9052 IR Inten -- 1.4578 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 3 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 4 1 0.19 0.09 0.02 0.34 0.08 -0.08 0.07 0.04 0.01 5 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 6 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.04 7 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 8 1 -0.20 0.09 -0.02 -0.34 0.08 0.09 0.07 -0.04 0.01 9 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 10 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.04 12 1 0.20 0.09 0.02 -0.34 -0.08 0.09 -0.07 -0.04 -0.01 13 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 14 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 15 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.44 0.02 -0.12 16 1 -0.19 0.09 -0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 22 23 24 A A A Frequencies -- 1160.5766 1259.9240 1271.7131 Red. masses -- 1.3814 1.4101 1.8659 Frc consts -- 1.0962 1.3188 1.7780 IR Inten -- 0.5137 1.4981 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 4 1 0.18 -0.06 -0.15 -0.09 -0.07 -0.03 0.12 0.08 0.03 5 1 0.41 0.11 -0.06 -0.18 -0.22 -0.02 -0.20 -0.39 -0.03 6 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 7 1 0.40 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.03 8 1 0.18 0.06 -0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 12 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 13 1 0.40 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.03 14 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 15 1 0.41 -0.11 -0.06 0.18 -0.22 0.02 0.20 -0.39 0.03 16 1 0.18 0.06 -0.15 0.09 -0.07 0.03 -0.12 0.08 -0.03 25 26 27 A A A Frequencies -- 1297.0197 1301.6501 1439.4512 Red. masses -- 1.2889 2.0193 1.4088 Frc consts -- 1.2775 2.0157 1.7198 IR Inten -- 0.0001 1.7066 0.5853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 0.05 -0.01 0.17 0.00 -0.46 0.00 3 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 4 1 -0.05 0.01 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 5 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 6 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 7 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 8 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 0.05 0.01 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 12 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 13 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 14 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 15 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 16 1 -0.05 -0.01 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 28 29 30 A A A Frequencies -- 1472.4704 1549.5232 1550.5002 Red. masses -- 1.2274 1.2601 1.2371 Frc consts -- 1.5680 1.7825 1.7523 IR Inten -- 0.0000 7.3231 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 2 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 3 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 4 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 5 1 -0.10 0.27 -0.01 -0.09 0.32 -0.05 0.09 -0.32 0.05 6 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.03 7 1 0.10 0.27 0.01 -0.09 -0.32 -0.05 0.09 0.31 0.05 8 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 9 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 10 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 11 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.03 12 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 13 1 0.10 -0.27 0.01 -0.09 0.32 -0.05 -0.09 0.31 -0.05 14 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 15 1 -0.10 -0.27 -0.01 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 16 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 31 32 33 A A A Frequencies -- 1556.0699 1609.5563 3127.8973 Red. masses -- 1.6156 2.9384 1.0583 Frc consts -- 2.3049 4.4851 6.1008 IR Inten -- 0.0020 0.0000 0.0700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.01 3 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 4 1 -0.01 0.07 0.28 -0.03 -0.01 -0.22 -0.12 0.32 -0.16 5 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.36 6 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 7 1 0.11 0.34 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.33 8 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.11 0.29 0.15 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.01 11 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 12 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.29 0.15 13 1 -0.11 0.34 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.33 14 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 15 1 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.36 16 1 0.01 0.07 -0.28 -0.03 0.01 -0.22 -0.12 -0.32 -0.16 34 35 36 A A A Frequencies -- 3128.9642 3132.0861 3132.6694 Red. masses -- 1.0585 1.0573 1.0601 Frc consts -- 6.1059 6.1112 6.1294 IR Inten -- 25.2134 52.2316 0.4014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 2 1 0.08 0.00 0.20 -0.01 0.00 -0.02 -0.11 0.00 -0.28 3 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.02 0.01 4 1 -0.11 0.30 -0.15 0.12 -0.32 0.16 0.10 -0.27 0.14 5 1 0.04 0.01 0.28 -0.06 -0.02 -0.38 -0.04 -0.01 -0.25 6 6 0.01 0.03 -0.01 0.00 0.03 -0.02 -0.01 -0.03 0.01 7 1 0.05 -0.02 0.31 0.05 -0.02 0.33 -0.05 0.02 -0.31 8 1 -0.12 -0.33 -0.17 -0.10 -0.27 -0.14 0.12 0.32 0.16 9 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 10 1 0.08 0.00 0.20 0.01 0.00 0.02 0.11 0.00 0.28 11 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.01 -0.03 -0.01 12 1 -0.12 0.33 -0.17 0.10 -0.27 0.14 -0.12 0.32 -0.16 13 1 0.05 0.02 0.31 -0.05 -0.02 -0.33 0.05 0.02 0.31 14 6 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.02 -0.01 15 1 0.04 -0.01 0.28 0.06 -0.02 0.38 0.04 -0.01 0.25 16 1 -0.11 -0.30 -0.15 -0.12 -0.32 -0.16 -0.10 -0.27 -0.14 37 38 39 A A A Frequencies -- 3143.8236 3145.0908 3196.4608 Red. masses -- 1.0886 1.0861 1.1149 Frc consts -- 6.3390 6.3300 6.7114 IR Inten -- 21.7722 0.0003 11.1767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.31 0.15 5 1 -0.03 -0.01 -0.19 -0.03 -0.01 -0.22 0.05 0.03 0.35 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 8 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.11 -0.30 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.11 -0.30 0.14 13 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.03 0.01 -0.19 0.03 -0.01 0.22 -0.05 0.03 -0.35 16 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.31 -0.15 40 41 42 A A A Frequencies -- 3199.7891 3200.5726 3202.8143 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7224 6.7231 6.7211 IR Inten -- 0.0055 0.0647 61.9641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.00 0.00 -0.01 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.11 -0.29 0.14 -0.11 0.30 -0.14 -0.10 0.27 -0.13 5 1 0.05 0.03 0.33 -0.05 -0.03 -0.36 -0.05 -0.03 -0.34 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.05 -0.03 0.34 0.05 -0.03 0.34 -0.05 0.03 -0.36 8 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.29 -0.14 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 -0.01 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.11 0.30 -0.14 0.11 -0.29 0.13 -0.11 0.29 -0.14 13 1 -0.05 -0.03 -0.34 0.05 0.03 0.34 -0.05 -0.03 -0.36 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.05 0.03 -0.33 -0.05 0.03 -0.37 -0.05 0.03 -0.34 16 1 -0.11 -0.29 -0.14 -0.12 -0.30 -0.14 -0.10 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74733 443.37824 733.83570 X 0.99990 0.00001 0.01406 Y -0.00001 1.00000 0.00000 Z -0.01406 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19535 0.11803 Rotational constants (GHZ): 4.51470 4.07043 2.45933 1 imaginary frequencies ignored. Zero-point vibrational energy 372955.6 (Joules/Mol) 89.13852 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.12 385.32 540.57 557.71 632.48 (Kelvin) 700.59 745.85 1122.72 1138.64 1192.00 1269.42 1353.28 1422.48 1424.35 1441.60 1491.60 1515.37 1519.18 1621.34 1622.23 1669.81 1812.75 1829.71 1866.12 1872.78 2071.05 2118.55 2229.42 2230.82 2238.83 2315.79 4500.34 4501.88 4506.37 4507.21 4523.26 4525.08 4598.99 4603.78 4604.90 4608.13 Zero-point correction= 0.142051 (Hartree/Particle) Thermal correction to Energy= 0.147972 Thermal correction to Enthalpy= 0.148916 Thermal correction to Gibbs Free Energy= 0.113167 Sum of electronic and zero-point Energies= -234.414932 Sum of electronic and thermal Energies= -234.409011 Sum of electronic and thermal Enthalpies= -234.408067 Sum of electronic and thermal Free Energies= -234.443816 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.280 75.241 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.076 17.319 9.745 Vibration 1 0.635 1.847 2.183 Vibration 2 0.673 1.732 1.610 Vibration 3 0.747 1.522 1.056 Vibration 4 0.756 1.497 1.009 Vibration 5 0.800 1.384 0.828 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.885365D-52 -52.052878 -119.856180 Total V=0 0.193213D+14 13.286036 30.592229 Vib (Bot) 0.234639D-64 -64.629601 -148.815155 Vib (Bot) 1 0.102621D+01 0.011236 0.025871 Vib (Bot) 2 0.722442D+00 -0.141197 -0.325118 Vib (Bot) 3 0.482663D+00 -0.316356 -0.728437 Vib (Bot) 4 0.463939D+00 -0.333540 -0.768003 Vib (Bot) 5 0.393378D+00 -0.405190 -0.932983 Vib (Bot) 6 0.341422D+00 -0.466708 -1.074636 Vib (Bot) 7 0.311833D+00 -0.506078 -1.165289 Vib (V=0) 0.512051D+01 0.709313 1.633254 Vib (V=0) 1 0.164154D+01 0.215250 0.495632 Vib (V=0) 2 0.137859D+01 0.139435 0.321062 Vib (V=0) 3 0.119496D+01 0.077352 0.178109 Vib (V=0) 4 0.118208D+01 0.072648 0.167279 Vib (V=0) 5 0.113620D+01 0.055454 0.127687 Vib (V=0) 6 0.110545D+01 0.043539 0.100252 Vib (V=0) 7 0.108927D+01 0.037136 0.085508 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129100D+06 5.110926 11.768342 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044826 -0.000048409 -0.000003292 2 1 -0.000023870 0.000000890 -0.000007359 3 6 0.000085680 0.000020829 0.000010738 4 1 0.000009678 -0.000016278 0.000012556 5 1 -0.000020434 0.000013651 0.000007772 6 6 -0.000056858 0.000024434 0.000003027 7 1 -0.000001295 -0.000012034 0.000013083 8 1 0.000019179 0.000016846 0.000016239 9 6 0.000044925 -0.000051727 0.000003437 10 1 0.000023668 0.000000923 0.000007184 11 6 0.000059945 0.000026746 -0.000003019 12 1 -0.000019815 0.000016569 -0.000016240 13 1 0.000000086 -0.000012325 -0.000013553 14 6 -0.000088655 0.000023114 -0.000010716 15 1 0.000021989 0.000013295 -0.000007149 16 1 -0.000009397 -0.000016523 -0.000012707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088655 RMS 0.000028787 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050742 RMS 0.000013965 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03989 0.00456 0.00760 0.00943 0.01136 Eigenvalues --- 0.01542 0.02429 0.02542 0.03861 0.04035 Eigenvalues --- 0.04295 0.04566 0.05225 0.05361 0.05467 Eigenvalues --- 0.05728 0.05789 0.05831 0.06044 0.07179 Eigenvalues --- 0.07372 0.07576 0.08830 0.10559 0.11483 Eigenvalues --- 0.13862 0.15137 0.15273 0.34241 0.34811 Eigenvalues --- 0.34957 0.35057 0.35139 0.35233 0.35276 Eigenvalues --- 0.35529 0.35584 0.35686 0.35882 0.41743 Eigenvalues --- 0.45072 0.47083 Eigenvalue 1 is -3.99D-02 should be greater than 0.000000 Eigenvector: R9 R6 R2 R12 R11 1 0.56451 -0.56411 0.11341 0.11341 -0.11335 R3 D42 D4 D11 D35 1 -0.11335 -0.10888 -0.10888 -0.10868 -0.10868 Angle between quadratic step and forces= 51.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054538 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R2 2.65990 0.00003 0.00000 0.00037 0.00037 2.66026 R3 2.65958 -0.00002 0.00000 -0.00019 -0.00019 2.65939 R4 2.05959 -0.00001 0.00000 -0.00001 -0.00001 2.05957 R5 2.05715 -0.00001 0.00000 0.00000 0.00000 2.05715 R6 3.71803 -0.00003 0.00000 -0.00198 -0.00198 3.71605 R7 2.05713 -0.00001 0.00000 -0.00003 -0.00003 2.05709 R8 2.05957 -0.00002 0.00000 -0.00002 -0.00002 2.05955 R9 3.72016 0.00005 0.00000 0.00024 0.00024 3.72040 R10 2.06079 0.00000 0.00000 0.00000 0.00000 2.06078 R11 2.65959 -0.00002 0.00000 -0.00020 -0.00020 2.65939 R12 2.65989 0.00003 0.00000 0.00037 0.00037 2.66026 R13 2.05957 -0.00001 0.00000 -0.00002 -0.00002 2.05955 R14 2.05713 -0.00001 0.00000 -0.00003 -0.00003 2.05709 R15 2.05715 -0.00001 0.00000 0.00000 0.00000 2.05715 R16 2.05959 -0.00001 0.00000 -0.00001 -0.00001 2.05957 A1 2.05317 0.00000 0.00000 -0.00009 -0.00009 2.05308 A2 2.05320 0.00001 0.00000 0.00000 0.00000 2.05320 A3 2.09348 -0.00002 0.00000 0.00008 0.00008 2.09356 A4 2.06412 -0.00001 0.00000 -0.00039 -0.00039 2.06373 A5 2.05862 0.00000 0.00000 0.00002 0.00002 2.05864 A6 1.80850 0.00002 0.00000 0.00060 0.00060 1.80910 A7 1.96344 0.00000 0.00000 -0.00012 -0.00012 1.96332 A8 1.78712 -0.00001 0.00000 -0.00008 -0.00008 1.78704 A9 1.70626 0.00000 0.00000 0.00022 0.00022 1.70647 A10 2.05884 0.00001 0.00000 0.00026 0.00026 2.05911 A11 2.06430 -0.00001 0.00000 -0.00022 -0.00022 2.06408 A12 1.80818 0.00001 0.00000 0.00020 0.00020 1.80838 A13 1.96360 0.00000 0.00000 -0.00008 -0.00008 1.96352 A14 1.70579 -0.00002 0.00000 -0.00014 -0.00014 1.70565 A15 1.78703 0.00000 0.00000 -0.00002 -0.00002 1.78701 A16 2.05320 0.00001 0.00000 0.00000 0.00000 2.05320 A17 2.05317 0.00000 0.00000 -0.00009 -0.00009 2.05308 A18 2.09348 -0.00002 0.00000 0.00007 0.00007 2.09356 A19 1.80819 0.00001 0.00000 0.00020 0.00020 1.80838 A20 1.78704 0.00000 0.00000 -0.00002 -0.00002 1.78701 A21 1.70580 -0.00002 0.00000 -0.00016 -0.00016 1.70565 A22 2.06429 -0.00001 0.00000 -0.00021 -0.00021 2.06408 A23 2.05883 0.00001 0.00000 0.00027 0.00027 2.05911 A24 1.96360 0.00000 0.00000 -0.00008 -0.00008 1.96352 A25 1.80850 0.00002 0.00000 0.00060 0.00060 1.80910 A26 1.70623 0.00000 0.00000 0.00024 0.00024 1.70647 A27 1.78712 -0.00001 0.00000 -0.00008 -0.00008 1.78704 A28 2.05863 0.00000 0.00000 0.00001 0.00001 2.05864 A29 2.06412 -0.00001 0.00000 -0.00039 -0.00039 2.06373 A30 1.96344 0.00000 0.00000 -0.00012 -0.00012 1.96332 D1 -0.39579 0.00000 0.00000 0.00063 0.00063 -0.39516 D2 -2.85660 0.00001 0.00000 0.00141 0.00141 -2.85519 D3 1.56589 0.00000 0.00000 0.00076 0.00076 1.56665 D4 -3.10041 0.00001 0.00000 0.00066 0.00066 -3.09975 D5 0.72197 0.00002 0.00000 0.00143 0.00143 0.72340 D6 -1.13872 0.00001 0.00000 0.00078 0.00078 -1.13794 D7 2.85693 0.00000 0.00000 -0.00093 -0.00093 2.85599 D8 0.39521 -0.00001 0.00000 -0.00086 -0.00086 0.39435 D9 -1.56623 -0.00001 0.00000 -0.00087 -0.00087 -1.56711 D10 -0.72165 -0.00001 0.00000 -0.00098 -0.00098 -0.72264 D11 3.09982 -0.00002 0.00000 -0.00091 -0.00091 3.09891 D12 1.13837 -0.00002 0.00000 -0.00092 -0.00092 1.13745 D13 0.94348 0.00000 0.00000 -0.00059 -0.00059 0.94289 D14 -1.17387 0.00000 0.00000 -0.00088 -0.00088 -1.17475 D15 3.09920 0.00000 0.00000 -0.00081 -0.00081 3.09839 D16 3.09919 0.00000 0.00000 -0.00080 -0.00080 3.09839 D17 0.98184 -0.00001 0.00000 -0.00109 -0.00109 0.98075 D18 -1.02829 -0.00001 0.00000 -0.00102 -0.00102 -1.02930 D19 -1.17387 0.00000 0.00000 -0.00088 -0.00088 -1.17475 D20 2.99196 -0.00001 0.00000 -0.00117 -0.00117 2.99079 D21 0.98184 -0.00001 0.00000 -0.00110 -0.00110 0.98075 D22 -0.94318 -0.00001 0.00000 0.00034 0.00034 -0.94284 D23 -3.09891 0.00000 0.00000 0.00050 0.00050 -3.09841 D24 1.17414 0.00000 0.00000 0.00063 0.00063 1.17477 D25 1.17414 0.00000 0.00000 0.00063 0.00063 1.17477 D26 -0.98159 0.00000 0.00000 0.00079 0.00079 -0.98080 D27 -2.99173 0.00001 0.00000 0.00093 0.00093 -2.99080 D28 -3.09891 0.00000 0.00000 0.00050 0.00050 -3.09841 D29 1.02854 0.00000 0.00000 0.00066 0.00066 1.02921 D30 -0.98160 0.00001 0.00000 0.00080 0.00080 -0.98080 D31 -1.56625 -0.00001 0.00000 -0.00086 -0.00086 -1.56711 D32 0.39521 -0.00001 0.00000 -0.00086 -0.00086 0.39435 D33 2.85690 0.00000 0.00000 -0.00091 -0.00091 2.85599 D34 1.13837 -0.00002 0.00000 -0.00092 -0.00092 1.13745 D35 3.09983 -0.00002 0.00000 -0.00092 -0.00092 3.09891 D36 -0.72167 -0.00001 0.00000 -0.00096 -0.00096 -0.72264 D37 1.56590 0.00000 0.00000 0.00074 0.00074 1.56665 D38 -2.85661 0.00001 0.00000 0.00142 0.00142 -2.85519 D39 -0.39578 0.00000 0.00000 0.00062 0.00062 -0.39516 D40 -1.13872 0.00001 0.00000 0.00078 0.00078 -1.13794 D41 0.72195 0.00002 0.00000 0.00145 0.00145 0.72340 D42 -3.10040 0.00001 0.00000 0.00066 0.00066 -3.09975 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001792 0.001800 YES RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-4.032795D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4074 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9686 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4074 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6381 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6395 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9478 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2651 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9504 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6192 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4968 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3942 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7612 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9629 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2754 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6013 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.5061 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7345 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3891 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6396 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6381 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9478 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6015 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3896 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7353 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2749 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9624 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.506 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6192 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7598 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3943 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.951 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2655 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4968 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6772 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.6711 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7189 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.6402 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.3659 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.244 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 163.6898 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 22.644 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7386 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -41.3476 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.6066 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.224 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0577 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.2577 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.5708 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5704 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.255 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -58.9164 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.2577 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 171.4269 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.2555 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0402 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5544 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.2731 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.2732 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.2409 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -171.4135 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.5546 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 58.9313 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.2413 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7393 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6439 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6882 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.2238 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.6069 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.3488 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7197 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.6719 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6767 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.2437 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.3648 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 6 minutes 37.4 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 14:28:58 2013.