Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81209/Gau-29924.inp" -scrdir="/home/scan-user-1/run/81209/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29925. 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: ES64L-G09RevD.01 24-Apr-2013 23-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5475854.cx1b/rwf ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 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=4,14=-1,18=20,26=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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07009 1.20662 -0.17804 C 1.38973 0.00012 0.41401 C 1.07053 -1.20617 -0.17858 C -1.06996 -1.2066 -0.17813 C -1.39007 -0.00016 0.41372 C -1.07034 1.20618 -0.17864 H 1.27609 2.12398 0.34093 H 1.56635 -0.00009 1.47578 H -1.56771 0.00009 1.47533 H -1.09591 1.28056 -1.24999 H -1.27673 2.12374 0.33982 H 1.09613 1.28146 -1.24934 H 1.27692 -2.12371 0.33992 H 1.09657 -1.28047 -1.24993 H -1.09569 -1.28155 -1.24944 H -1.27587 -2.12397 0.34087 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.14D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1404 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1405 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.192 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1923 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3751 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6404 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8584 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0777 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3742 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6933 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6922 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4456 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4467 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3653 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.641 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8579 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.064 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4004 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6927 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3936 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.361 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.07 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8592 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6402 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6932 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6886 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4521 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4467 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3856 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3793 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0622 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8557 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6434 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6926 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.6206 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.6259 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.6 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.6386 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7665 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8351 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.022 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4204 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3928 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0056 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0245 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.105 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3964 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3463 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5242 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0256 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1537 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0242 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4744 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 106.0946 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) -0.0118 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -102.8718 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.7939 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.0258 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.3904 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 93.8075 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -17.4244 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.0082 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0392 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 120.1684 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.3356 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.401 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.4698 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0262 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -120.0953 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0339 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.5299 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -106.1267 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) -0.0166 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 102.8406 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.7276 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -93.8833 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.4273 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 166.9618 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 175.9864 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 17.3756 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) -0.0166 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 106.1036 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -102.8618 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.756 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.4148 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.0011 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 93.8559 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -166.9733 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -17.3892 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) -0.0118 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -106.1329 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 102.8334 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0236 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0331 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070085 1.206622 -0.178040 2 6 0 1.389727 0.000116 0.414011 3 6 0 1.070533 -1.206167 -0.178581 4 6 0 -1.069962 -1.206603 -0.178126 5 6 0 -1.390068 -0.000156 0.413722 6 6 0 -1.070340 1.206183 -0.178643 7 1 0 1.276094 2.123983 0.340925 8 1 0 1.566346 -0.000094 1.475783 9 1 0 -1.567712 0.000087 1.475330 10 1 0 -1.095912 1.280563 -1.249995 11 1 0 -1.276733 2.123737 0.339823 12 1 0 1.096134 1.281464 -1.249341 13 1 0 1.276924 -2.123714 0.339920 14 1 0 1.096573 -1.280473 -1.249933 15 1 0 -1.095690 -1.281555 -1.249438 16 1 0 -1.275869 -2.123972 0.340869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412789 1.381365 0.000000 4 C 3.225439 2.803010 2.140495 0.000000 5 C 2.803364 2.779795 2.803541 1.381400 0.000000 6 C 2.140425 2.803171 3.225332 2.412786 1.381440 7 H 1.073925 2.128160 3.376690 4.106847 3.409646 8 H 2.106554 1.076361 2.106505 3.337844 3.141394 9 H 3.338763 3.142108 3.339283 2.106602 1.076368 10 H 2.417870 3.253745 3.467741 2.708425 2.120076 11 H 2.572322 3.409587 4.106904 3.376713 2.128198 12 H 1.074228 2.120092 2.708410 3.468422 3.254156 13 H 3.376715 2.128114 1.073934 2.572420 3.409955 14 H 2.708375 2.120037 1.074241 2.418285 3.254281 15 H 3.468357 3.253773 2.417631 1.074239 2.120081 16 H 4.106778 3.409179 2.572508 1.073928 2.128132 6 7 8 9 10 6 C 0.000000 7 H 2.572559 0.000000 8 H 3.338314 2.425665 0.000000 9 H 2.106579 3.726264 3.134059 0.000000 10 H 1.074235 2.978052 4.019647 3.047886 0.000000 11 H 1.073923 2.552828 3.726146 2.425683 1.808635 12 H 2.417782 1.808638 3.047916 4.020179 2.192046 13 H 4.106918 4.247697 2.425637 3.727150 4.443791 14 H 3.467943 3.762097 3.047882 4.020610 3.371333 15 H 2.708520 4.444356 4.019379 3.047912 2.562117 16 H 3.376695 4.955566 3.725195 2.425655 3.762192 11 12 13 14 15 11 H 0.000000 12 H 2.977476 0.000000 13 H 4.956008 3.762137 0.000000 14 H 4.443934 2.561936 1.808651 0.000000 15 H 3.762252 3.372411 2.977347 2.192263 0.000000 16 H 4.247710 4.444340 2.552793 2.978359 1.808648 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 -1.070085 1.206622 0.178040 2 6 0 -1.389727 0.000116 -0.414011 3 6 0 -1.070533 -1.206167 0.178581 4 6 0 1.069962 -1.206603 0.178126 5 6 0 1.390068 -0.000156 -0.413722 6 6 0 1.070340 1.206183 0.178643 7 1 0 -1.276094 2.123983 -0.340925 8 1 0 -1.566346 -0.000094 -1.475783 9 1 0 1.567712 0.000087 -1.475330 10 1 0 1.095912 1.280563 1.249995 11 1 0 1.276733 2.123737 -0.339823 12 1 0 -1.096134 1.281464 1.249341 13 1 0 -1.276924 -2.123714 -0.339920 14 1 0 -1.096573 -1.280473 1.249933 15 1 0 1.095690 -1.281555 1.249438 16 1 0 1.275869 -2.123972 -0.340869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349321 3.7578479 2.3798110 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 228.8231992994 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= 2.71D-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=19627039. 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) = -234.540474897 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0087 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 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= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.49D-02 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.95D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.89D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.89D-14 4.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 247 with 51 vectors. 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 -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75962 -0.69096 -0.63897 Alpha occ. eigenvalues -- -0.56782 -0.52636 -0.48257 -0.45117 -0.43956 Alpha occ. eigenvalues -- -0.39945 -0.38163 -0.37371 -0.35305 -0.34429 Alpha occ. eigenvalues -- -0.33461 -0.23456 -0.20699 Alpha virt. eigenvalues -- 0.00102 0.02210 0.09752 0.11803 0.13195 Alpha virt. eigenvalues -- 0.14512 0.14697 0.17900 0.18953 0.19803 Alpha virt. eigenvalues -- 0.20295 0.23939 0.24200 0.26939 0.33068 Alpha virt. eigenvalues -- 0.36952 0.41464 0.48178 0.50549 0.54228 Alpha virt. eigenvalues -- 0.55706 0.55977 0.57932 0.61232 0.62064 Alpha virt. eigenvalues -- 0.64048 0.64994 0.67847 0.72201 0.74151 Alpha virt. eigenvalues -- 0.78734 0.80569 0.84663 0.86294 0.88313 Alpha virt. eigenvalues -- 0.88543 0.89230 0.90483 0.91758 0.93643 Alpha virt. eigenvalues -- 0.95245 0.96984 0.99363 1.02557 1.13133 Alpha virt. eigenvalues -- 1.15342 1.22149 1.24552 1.29274 1.42463 Alpha virt. eigenvalues -- 1.52191 1.55504 1.56341 1.63354 1.66400 Alpha virt. eigenvalues -- 1.73484 1.77626 1.82337 1.86833 1.91868 Alpha virt. eigenvalues -- 1.97188 2.03271 2.05911 2.07536 2.10035 Alpha virt. eigenvalues -- 2.10192 2.17862 2.19789 2.27064 2.27211 Alpha virt. eigenvalues -- 2.32440 2.33691 2.38865 2.52136 2.53129 Alpha virt. eigenvalues -- 2.59509 2.61004 2.77421 2.82978 2.87301 Alpha virt. eigenvalues -- 2.92568 4.14227 4.27746 4.31841 4.40352 Alpha virt. eigenvalues -- 4.43182 4.54729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096502 0.575895 -0.041931 -0.025120 -0.029034 0.108830 2 C 0.575895 4.717749 0.575945 -0.029031 -0.050018 -0.029037 3 C -0.041931 0.575945 5.096465 0.108780 -0.029038 -0.025109 4 C -0.025120 -0.029031 0.108780 5.096466 0.575930 -0.041932 5 C -0.029034 -0.050018 -0.029038 0.575930 4.717838 0.575888 6 C 0.108830 -0.029037 -0.025109 -0.041932 0.575888 5.096451 7 H 0.366586 -0.025942 0.005720 0.000256 0.000405 -0.008845 8 H -0.056220 0.380606 -0.056223 0.000435 -0.001397 0.000434 9 H 0.000435 -0.001403 0.000436 -0.056220 0.380610 -0.056226 10 H -0.014685 -0.001681 0.001410 -0.009739 -0.035284 0.372688 11 H -0.008854 0.000408 0.000256 0.005721 -0.025941 0.366581 12 H 0.372682 -0.035282 -0.009745 0.001408 -0.001672 -0.014679 13 H 0.005721 -0.025943 0.366585 -0.008846 0.000406 0.000256 14 H -0.009747 -0.035288 0.372689 -0.014669 -0.001673 0.001409 15 H 0.001408 -0.001680 -0.014679 0.372684 -0.035278 -0.009741 16 H 0.000256 0.000406 -0.008846 0.366582 -0.025945 0.005721 7 8 9 10 11 12 1 C 0.366586 -0.056220 0.000435 -0.014685 -0.008854 0.372682 2 C -0.025942 0.380606 -0.001403 -0.001681 0.000408 -0.035282 3 C 0.005720 -0.056223 0.000436 0.001410 0.000256 -0.009745 4 C 0.000256 0.000435 -0.056220 -0.009739 0.005721 0.001408 5 C 0.000405 -0.001397 0.380610 -0.035284 -0.025941 -0.001672 6 C -0.008845 0.000434 -0.056226 0.372688 0.366581 -0.014679 7 H 0.567283 -0.007526 0.000077 0.001113 -0.002162 -0.042043 8 H -0.007526 0.619691 -0.000456 -0.000072 0.000077 0.006187 9 H 0.000077 -0.000456 0.619708 0.006187 -0.007527 -0.000072 10 H 0.001113 -0.000072 0.006187 0.574894 -0.042043 -0.005131 11 H -0.002162 0.000077 -0.007527 -0.042043 0.567290 0.001113 12 H -0.042043 0.006187 -0.000072 -0.005131 0.001113 0.574891 13 H -0.000240 -0.007528 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000053 0.006188 -0.000072 -0.000226 -0.000011 0.005330 15 H -0.000011 -0.000072 0.006187 0.005327 -0.000054 -0.000225 16 H -0.000002 0.000077 -0.007529 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009747 0.001408 0.000256 2 C -0.025943 -0.035288 -0.001680 0.000406 3 C 0.366585 0.372689 -0.014679 -0.008846 4 C -0.008846 -0.014669 0.372684 0.366582 5 C 0.000406 -0.001673 -0.035278 -0.025945 6 C 0.000256 0.001409 -0.009741 0.005721 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007528 0.006188 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006187 -0.007529 10 H -0.000011 -0.000226 0.005327 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005330 -0.000225 -0.000011 13 H 0.567284 -0.042045 0.001111 -0.002162 14 H -0.042045 0.574892 -0.005129 0.001113 15 H 0.001111 -0.005129 0.574879 -0.042043 16 H -0.002162 0.001113 -0.042043 0.567301 Mulliken charges: 1 1 C -0.342726 2 C -0.015704 3 C -0.342713 4 C -0.342704 5 C -0.015798 6 C -0.342690 7 H 0.145383 8 H 0.115798 9 H 0.115787 10 H 0.147306 11 H 0.145388 12 H 0.147303 13 H 0.145391 14 H 0.147292 15 H 0.147315 16 H 0.145373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050041 2 C 0.100093 3 C -0.050031 4 C -0.050016 5 C 0.099989 6 C -0.049996 APT charges: 1 1 C -0.861244 2 C -0.425166 3 C -0.861229 4 C -0.861328 5 C -0.425338 6 C -0.861274 7 H 0.496221 8 H 0.399883 9 H 0.400080 10 H 0.377685 11 H 0.496195 12 H 0.377690 13 H 0.496230 14 H 0.377718 15 H 0.377729 16 H 0.496150 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012667 2 C -0.025283 3 C 0.012718 4 C 0.012551 5 C -0.025258 6 C 0.012606 Electronic spatial extent (au): = 585.6087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0001 Z= 0.0565 Tot= 0.0565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6466 YY= -35.5365 ZZ= -35.4733 XY= 0.0021 XZ= -0.0016 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7611 YY= 2.3490 ZZ= 2.4122 XY= 0.0021 XZ= -0.0016 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0003 ZZZ= 1.1653 XYY= -0.0021 XXY= 0.0002 XXZ= -2.1669 XZZ= -0.0004 YZZ= -0.0002 YYZ= -1.5963 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.4514 YYYY= -311.9823 ZZZZ= -93.7836 XXXY= 0.0123 XXXZ= -0.0125 YYYX= 0.0086 YYYZ= -0.0001 ZZZX= -0.0019 ZZZY= -0.0003 XXYY= -115.8755 XXZZ= -75.5485 YYZZ= -68.7219 XXYZ= -0.0009 YYXZ= -0.0007 ZZXY= -0.0013 N-N= 2.288231992994D+02 E-N=-1.000066173110D+03 KE= 2.325254363243D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.766 0.002 133.425 -0.005 -0.002 79.726 Calling FoFJK, ICntrl= 100147 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 -0.002470948 0.002084485 0.001151011 2 6 0.009502609 0.000041281 -0.002223325 3 6 -0.002454890 -0.002126537 0.001157245 4 6 0.002447791 -0.002118625 0.001125057 5 6 -0.009480809 0.000023003 -0.002219118 6 6 0.002457432 0.002093262 0.001153663 7 1 0.002853299 0.008260766 0.003800188 8 1 0.001061959 -0.000002183 0.010232079 9 1 -0.001045469 -0.000001631 0.010229980 10 1 -0.000747059 0.001043871 -0.008947810 11 1 -0.002876182 0.008260453 0.003792967 12 1 0.000769265 0.001047168 -0.008949709 13 1 0.002857963 -0.008256509 0.003790895 14 1 0.000746293 -0.001041519 -0.008944479 15 1 -0.000752730 -0.001047379 -0.008942345 16 1 -0.002868524 -0.008259906 0.003793702 ------------------------------------------------------------------- Cartesian Forces: Max 0.010232079 RMS 0.004870893 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012922521 RMS 0.003911092 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03076 0.00197 0.00563 0.00819 0.01036 Eigenvalues --- 0.01100 0.01242 0.01539 0.02302 0.02575 Eigenvalues --- 0.02674 0.02728 0.02812 0.02825 0.03103 Eigenvalues --- 0.04172 0.04583 0.05258 0.05327 0.05428 Eigenvalues --- 0.05974 0.06113 0.06817 0.07168 0.09799 Eigenvalues --- 0.12172 0.12378 0.17195 0.32739 0.33748 Eigenvalues --- 0.37602 0.37983 0.38532 0.38736 0.38800 Eigenvalues --- 0.38821 0.38842 0.39090 0.40213 0.42256 Eigenvalues --- 0.46044 0.54897 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D16 D53 1 -0.50987 0.50980 0.15712 0.15711 -0.15703 D44 D40 D50 D6 D24 1 -0.15702 0.11668 0.11662 -0.11656 -0.11650 RFO step: Lambda0=3.069443085D-10 Lambda=-4.85325173D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02560085 RMS(Int)= 0.00011361 Iteration 2 RMS(Cart)= 0.00009385 RMS(Int)= 0.00004825 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.01289 0.00000 0.02239 0.02239 2.63292 R2 4.04482 0.00526 0.00000 0.08665 0.08675 4.13157 R3 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R4 2.03000 0.00899 0.00000 0.02281 0.02281 2.05280 R5 2.61040 0.01292 0.00000 0.02250 0.02250 2.63290 R6 2.03403 0.01027 0.00000 0.02642 0.02642 2.06045 R7 4.04495 0.00527 0.00000 0.08653 0.08663 4.13158 R8 2.02944 0.00943 0.00000 0.02367 0.02367 2.05311 R9 2.03002 0.00898 0.00000 0.02279 0.02279 2.05281 R10 2.61047 0.01291 0.00000 0.02245 0.02245 2.63292 R11 2.03002 0.00898 0.00000 0.02279 0.02279 2.05280 R12 2.02943 0.00944 0.00000 0.02369 0.02369 2.05311 R13 2.61054 0.01289 0.00000 0.02237 0.02237 2.63291 R14 2.03404 0.01026 0.00000 0.02641 0.02641 2.06045 R15 2.03001 0.00899 0.00000 0.02280 0.02280 2.05281 R16 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R17 4.14237 0.00117 0.00000 0.04042 0.04033 4.18269 R18 4.14278 0.00117 0.00000 0.04015 0.04005 4.18283 A1 1.80424 0.00074 0.00000 0.00572 0.00563 1.80987 A2 2.08812 -0.00008 0.00000 0.00018 0.00008 2.08820 A3 2.07447 0.00008 0.00000 0.00020 0.00020 2.07467 A4 1.76414 0.00085 0.00000 0.01483 0.01479 1.77893 A5 1.59478 -0.00111 0.00000 -0.01164 -0.01156 1.58322 A6 2.00178 -0.00029 0.00000 -0.00551 -0.00547 1.99631 A7 2.12393 0.00026 0.00000 0.00681 0.00676 2.13069 A8 2.04981 -0.00029 0.00000 -0.00476 -0.00476 2.04506 A9 2.04983 -0.00030 0.00000 -0.00478 -0.00477 2.04506 A10 1.80406 0.00074 0.00000 0.00585 0.00576 1.80983 A11 2.08813 -0.00008 0.00000 0.00021 0.00012 2.08825 A12 2.07446 0.00008 0.00000 0.00016 0.00015 2.07462 A13 1.76390 0.00086 0.00000 0.01494 0.01490 1.77881 A14 1.59524 -0.00112 0.00000 -0.01193 -0.01185 1.58339 A15 2.00176 -0.00029 0.00000 -0.00549 -0.00545 1.99632 A16 1.80456 0.00072 0.00000 0.00546 0.00537 1.80993 A17 1.59455 -0.00111 0.00000 -0.01146 -0.01138 1.58317 A18 1.76400 0.00086 0.00000 0.01495 0.01492 1.77892 A19 2.07449 0.00008 0.00000 0.00020 0.00020 2.07468 A20 2.08812 -0.00008 0.00000 0.00017 0.00007 2.08819 A21 2.00177 -0.00029 0.00000 -0.00551 -0.00547 1.99630 A22 2.12387 0.00026 0.00000 0.00689 0.00685 2.13072 A23 2.04993 -0.00030 0.00000 -0.00487 -0.00487 2.04506 A24 2.04983 -0.00029 0.00000 -0.00479 -0.00478 2.04505 A25 1.80442 0.00073 0.00000 0.00556 0.00547 1.80989 A26 1.59487 -0.00112 0.00000 -0.01167 -0.01159 1.58328 A27 1.76387 0.00086 0.00000 0.01499 0.01496 1.77882 A28 2.07442 0.00008 0.00000 0.00021 0.00020 2.07463 A29 2.08817 -0.00008 0.00000 0.00017 0.00007 2.08824 A30 2.00176 -0.00029 0.00000 -0.00549 -0.00545 1.99632 A31 1.54672 0.00112 0.00000 0.01168 0.01159 1.55831 A32 1.54681 0.00111 0.00000 0.01164 0.01156 1.55837 A33 1.54636 0.00112 0.00000 0.01192 0.01184 1.55820 A34 1.54704 0.00111 0.00000 0.01147 0.01139 1.55842 D1 1.13039 -0.00169 0.00000 -0.01578 -0.01577 1.11462 D2 -1.63773 -0.00062 0.00000 -0.00641 -0.00638 -1.64412 D3 3.07216 -0.00014 0.00000 0.00679 0.00676 3.07892 D4 0.30404 0.00092 0.00000 0.01615 0.01614 0.32018 D5 -0.60027 -0.00083 0.00000 -0.00542 -0.00545 -0.60572 D6 2.91480 0.00023 0.00000 0.00395 0.00394 2.91873 D7 0.00043 -0.00001 0.00000 -0.00013 -0.00013 0.00030 D8 -2.09623 0.00012 0.00000 0.00210 0.00212 -2.09410 D9 2.17113 0.00056 0.00000 0.00860 0.00869 2.17981 D10 -2.17025 -0.00057 0.00000 -0.00887 -0.00896 -2.17921 D11 2.01628 -0.00045 0.00000 -0.00664 -0.00670 2.00958 D12 0.00045 0.00000 0.00000 -0.00014 -0.00014 0.00031 D13 2.09708 -0.00012 0.00000 -0.00234 -0.00236 2.09472 D14 0.00042 0.00000 0.00000 -0.00010 -0.00010 0.00032 D15 -2.01541 0.00045 0.00000 0.00639 0.00646 -2.00895 D16 1.85170 0.00022 0.00000 -0.00006 -0.00010 1.85160 D17 -0.00021 0.00000 0.00000 0.00005 0.00005 -0.00016 D18 -1.79545 -0.00038 0.00000 -0.01011 -0.01016 -1.80561 D19 -1.13087 0.00169 0.00000 0.01593 0.01592 -1.11495 D20 -3.07223 0.00014 0.00000 -0.00688 -0.00685 -3.07908 D21 0.60023 0.00082 0.00000 0.00530 0.00532 0.60555 D22 1.63725 0.00063 0.00000 0.00657 0.00654 1.64379 D23 -0.30411 -0.00092 0.00000 -0.01625 -0.01624 -0.32035 D24 -2.91484 -0.00024 0.00000 -0.00407 -0.00406 -2.91890 D25 0.00068 -0.00001 0.00000 -0.00027 -0.00027 0.00041 D26 2.09733 -0.00012 0.00000 -0.00247 -0.00249 2.09484 D27 -2.17007 -0.00057 0.00000 -0.00895 -0.00904 -2.17911 D28 2.17121 0.00057 0.00000 0.00860 0.00869 2.17989 D29 -2.01533 0.00045 0.00000 0.00640 0.00647 -2.00886 D30 0.00046 0.00000 0.00000 -0.00008 -0.00008 0.00038 D31 -2.09606 0.00012 0.00000 0.00204 0.00206 -2.09400 D32 0.00059 0.00000 0.00000 -0.00016 -0.00016 0.00043 D33 2.01638 -0.00045 0.00000 -0.00664 -0.00671 2.00967 D34 -1.85226 -0.00021 0.00000 0.00021 0.00025 -1.85201 D35 -0.00029 0.00000 0.00000 0.00008 0.00008 -0.00021 D36 1.79491 0.00038 0.00000 0.01023 0.01028 1.80519 D37 1.12971 -0.00167 0.00000 -0.01529 -0.01528 1.11443 D38 -1.63857 -0.00062 0.00000 -0.00583 -0.00580 -1.64437 D39 -0.60087 -0.00081 0.00000 -0.00499 -0.00502 -0.60589 D40 2.91403 0.00024 0.00000 0.00447 0.00446 2.91849 D41 3.07154 -0.00013 0.00000 0.00725 0.00722 3.07876 D42 0.30326 0.00092 0.00000 0.01671 0.01670 0.31996 D43 -0.00029 0.00000 0.00000 0.00008 0.00008 -0.00021 D44 1.85186 0.00021 0.00000 -0.00023 -0.00027 1.85159 D45 -1.79528 -0.00039 0.00000 -0.01031 -0.01036 -1.80564 D46 -1.13021 0.00167 0.00000 0.01546 0.01545 -1.11476 D47 0.60065 0.00081 0.00000 0.00497 0.00500 0.60565 D48 -3.07180 0.00013 0.00000 -0.00720 -0.00717 -3.07897 D49 1.63809 0.00062 0.00000 0.00598 0.00595 1.64405 D50 -2.91423 -0.00025 0.00000 -0.00451 -0.00450 -2.91873 D51 -0.30350 -0.00093 0.00000 -0.01668 -0.01667 -0.32016 D52 -0.00021 0.00000 0.00000 0.00005 0.00005 -0.00016 D53 -1.85237 -0.00022 0.00000 0.00036 0.00040 -1.85197 D54 1.79478 0.00038 0.00000 0.01038 0.01043 1.80521 D55 0.00041 0.00000 0.00000 -0.00010 -0.00010 0.00031 D56 0.00058 0.00000 0.00000 -0.00015 -0.00015 0.00043 Item Value Threshold Converged? Maximum Force 0.012923 0.000450 NO RMS Force 0.003911 0.000300 NO Maximum Displacement 0.081931 0.001800 NO RMS Displacement 0.025612 0.001200 NO Predicted change in Energy=-2.504031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093018 1.219283 -0.176300 2 6 0 1.423037 0.000192 0.412036 3 6 0 1.093401 -1.218827 -0.176637 4 6 0 -1.092937 -1.219291 -0.176549 5 6 0 -1.423189 -0.000192 0.411640 6 6 0 -1.093312 1.218845 -0.176876 7 1 0 1.317193 2.145751 0.345044 8 1 0 1.609702 0.000071 1.486280 9 1 0 -1.610364 -0.000071 1.485797 10 1 0 -1.106602 1.298880 -1.260142 11 1 0 -1.318022 2.145401 0.344078 12 1 0 1.106783 1.299667 -1.259532 13 1 0 1.317985 -2.145400 0.344344 14 1 0 1.107054 -1.298804 -1.259905 15 1 0 -1.106405 -1.299743 -1.259779 16 1 0 -1.317212 -2.145740 0.344786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393282 0.000000 3 C 2.438110 1.393271 0.000000 4 C 3.274911 2.857218 2.186338 0.000000 5 C 2.857287 2.846226 2.857335 1.393281 0.000000 6 C 2.186331 2.857262 3.274746 2.438136 1.393277 7 H 1.086461 2.149212 3.412128 4.171844 3.481263 8 H 2.125468 1.090342 2.125458 3.399426 3.217651 9 H 3.399657 3.217839 3.399912 2.125469 1.090343 10 H 2.453443 3.298764 3.514662 2.741450 2.140718 11 H 2.634693 3.481372 4.171827 3.412165 2.149232 12 H 1.086297 2.140746 2.741469 3.515219 3.298970 13 H 3.412150 2.149228 1.086461 2.634683 3.481448 14 H 2.741379 2.140706 1.086302 2.453557 3.298876 15 H 3.515235 3.298919 2.453342 1.086297 2.140753 16 H 4.171824 3.481165 2.634787 1.086461 2.149204 6 7 8 9 10 6 C 0.000000 7 H 2.634784 0.000000 8 H 3.399675 2.447840 0.000000 9 H 2.125461 3.804794 3.220066 0.000000 10 H 1.086300 3.027969 4.075298 3.079161 0.000000 11 H 1.086459 2.635215 3.805081 2.447865 1.826148 12 H 2.453384 1.826142 3.079182 4.075419 2.213385 13 H 4.171831 4.291151 2.447889 3.805336 4.507335 14 H 3.514701 3.805914 3.079166 4.075531 3.412952 15 H 2.741557 4.507849 4.075241 3.079173 2.598623 16 H 3.412140 5.035571 3.804515 2.447803 3.805990 11 12 13 14 15 11 H 0.000000 12 H 3.027624 0.000000 13 H 5.035823 3.805984 0.000000 14 H 4.507362 2.598472 1.826152 0.000000 15 H 3.806068 3.413961 3.027542 2.213459 0.000000 16 H 4.291142 4.507817 2.635197 3.028102 1.826138 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 -1.093364 1.218967 0.176623 2 6 0 -1.423032 -0.000219 -0.411713 3 6 0 -1.093045 -1.219143 0.176960 4 6 0 1.093293 -1.218978 0.176872 5 6 0 1.423193 0.000216 -0.411317 6 6 0 1.092966 1.219158 0.177199 7 1 0 -1.317805 2.145370 -0.344722 8 1 0 -1.609697 -0.000394 -1.485957 9 1 0 1.610369 0.000390 -1.485474 10 1 0 1.106233 1.299197 1.260465 11 1 0 1.317409 2.145779 -0.343755 12 1 0 -1.107152 1.299347 1.259855 13 1 0 -1.317363 -2.145781 -0.344021 14 1 0 -1.106675 -1.299124 1.260228 15 1 0 1.106783 -1.299426 1.260101 16 1 0 1.317834 -2.145363 -0.344463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493003 3.6094000 2.2990110 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 225.7114016890 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= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000012 -0.000143 Ang= -0.02 deg. 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=19627039. 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) = -234.543054539 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0101 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 0.000279155 0.000034571 0.000237588 2 6 0.000813809 0.000004729 -0.000435573 3 6 0.000280987 -0.000038076 0.000239295 4 6 -0.000280933 -0.000037653 0.000231383 5 6 -0.000814009 0.000001081 -0.000430075 6 6 -0.000282161 0.000034632 0.000234511 7 1 0.000270635 0.000375828 0.000108447 8 1 -0.000017597 0.000000038 0.000522390 9 1 0.000024816 -0.000000205 0.000523465 10 1 -0.000185671 0.000056312 -0.000389092 11 1 -0.000274569 0.000374726 0.000108676 12 1 0.000189685 0.000054026 -0.000389412 13 1 0.000271474 -0.000374551 0.000108971 14 1 0.000184669 -0.000056397 -0.000387766 15 1 -0.000186198 -0.000053507 -0.000389931 16 1 -0.000274093 -0.000375555 0.000107124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814009 RMS 0.000304636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863689 RMS 0.000220337 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03076 0.00197 0.00563 0.00816 0.01046 Eigenvalues --- 0.01100 0.01242 0.01539 0.02302 0.02575 Eigenvalues --- 0.02674 0.02734 0.02812 0.02825 0.03103 Eigenvalues --- 0.04172 0.04583 0.05257 0.05327 0.05414 Eigenvalues --- 0.05974 0.06090 0.06816 0.06961 0.09799 Eigenvalues --- 0.12172 0.12377 0.17158 0.32738 0.33747 Eigenvalues --- 0.37601 0.37851 0.38529 0.38736 0.38800 Eigenvalues --- 0.38807 0.38821 0.38880 0.40213 0.42252 Eigenvalues --- 0.46041 0.54612 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D16 D53 1 -0.51171 0.51165 0.15641 0.15641 -0.15633 D44 D40 D50 D6 D24 1 -0.15631 0.11661 0.11655 -0.11649 -0.11643 RFO step: Lambda0=1.274837874D-12 Lambda=-6.44376918D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00503829 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 0.00052 0.00000 0.00015 0.00016 2.63308 R2 4.13157 0.00086 0.00000 0.03067 0.03067 4.16224 R3 2.05311 0.00043 0.00000 0.00107 0.00107 2.05419 R4 2.05280 0.00039 0.00000 0.00111 0.00111 2.05392 R5 2.63290 0.00052 0.00000 0.00017 0.00017 2.63307 R6 2.06045 0.00051 0.00000 0.00153 0.00153 2.06197 R7 4.13158 0.00086 0.00000 0.03066 0.03066 4.16224 R8 2.05311 0.00043 0.00000 0.00107 0.00107 2.05418 R9 2.05281 0.00039 0.00000 0.00110 0.00110 2.05392 R10 2.63292 0.00052 0.00000 0.00016 0.00016 2.63308 R11 2.05280 0.00039 0.00000 0.00111 0.00111 2.05392 R12 2.05311 0.00043 0.00000 0.00107 0.00107 2.05419 R13 2.63291 0.00052 0.00000 0.00016 0.00016 2.63307 R14 2.06045 0.00051 0.00000 0.00153 0.00153 2.06198 R15 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R16 2.05311 0.00043 0.00000 0.00107 0.00107 2.05418 R17 4.18269 0.00027 0.00000 0.01959 0.01959 4.20228 R18 4.18283 0.00027 0.00000 0.01947 0.01947 4.20230 A1 1.80987 0.00009 0.00000 -0.00281 -0.00280 1.80707 A2 2.08820 -0.00002 0.00000 0.00116 0.00115 2.08936 A3 2.07467 0.00000 0.00000 0.00092 0.00091 2.07558 A4 1.77893 0.00013 0.00000 0.00052 0.00052 1.77944 A5 1.58322 -0.00015 0.00000 -0.00268 -0.00268 1.58054 A6 1.99631 -0.00002 0.00000 0.00050 0.00050 1.99680 A7 2.13069 0.00001 0.00000 0.00288 0.00288 2.13357 A8 2.04506 -0.00002 0.00000 -0.00056 -0.00056 2.04449 A9 2.04506 -0.00002 0.00000 -0.00056 -0.00056 2.04449 A10 1.80983 0.00010 0.00000 -0.00277 -0.00277 1.80706 A11 2.08825 -0.00002 0.00000 0.00112 0.00112 2.08936 A12 2.07462 0.00000 0.00000 0.00096 0.00096 2.07557 A13 1.77881 0.00013 0.00000 0.00061 0.00061 1.77942 A14 1.58339 -0.00015 0.00000 -0.00283 -0.00282 1.58057 A15 1.99632 -0.00002 0.00000 0.00049 0.00049 1.99681 A16 1.80993 0.00009 0.00000 -0.00286 -0.00286 1.80707 A17 1.58317 -0.00015 0.00000 -0.00264 -0.00264 1.58053 A18 1.77892 0.00013 0.00000 0.00052 0.00052 1.77944 A19 2.07468 0.00000 0.00000 0.00091 0.00090 2.07558 A20 2.08819 -0.00002 0.00000 0.00117 0.00117 2.08936 A21 1.99630 -0.00002 0.00000 0.00051 0.00050 1.99680 A22 2.13072 0.00001 0.00000 0.00285 0.00285 2.13357 A23 2.04506 -0.00002 0.00000 -0.00056 -0.00057 2.04449 A24 2.04505 -0.00002 0.00000 -0.00055 -0.00056 2.04449 A25 1.80989 0.00009 0.00000 -0.00283 -0.00283 1.80707 A26 1.58328 -0.00015 0.00000 -0.00273 -0.00273 1.58055 A27 1.77882 0.00013 0.00000 0.00059 0.00059 1.77942 A28 2.07463 0.00000 0.00000 0.00096 0.00095 2.07557 A29 2.08824 -0.00002 0.00000 0.00112 0.00112 2.08936 A30 1.99632 -0.00002 0.00000 0.00050 0.00049 1.99681 A31 1.55831 0.00015 0.00000 0.00273 0.00273 1.56104 A32 1.55837 0.00015 0.00000 0.00268 0.00268 1.56105 A33 1.55820 0.00015 0.00000 0.00283 0.00282 1.56103 A34 1.55842 0.00014 0.00000 0.00264 0.00264 1.56106 D1 1.11462 -0.00021 0.00000 0.00440 0.00440 1.11902 D2 -1.64412 -0.00008 0.00000 -0.00064 -0.00064 -1.64476 D3 3.07892 0.00001 0.00000 0.00361 0.00361 3.08253 D4 0.32018 0.00014 0.00000 -0.00143 -0.00143 0.31875 D5 -0.60572 -0.00009 0.00000 0.00895 0.00895 -0.59677 D6 2.91873 0.00004 0.00000 0.00391 0.00391 2.92264 D7 0.00030 0.00000 0.00000 -0.00024 -0.00024 0.00006 D8 -2.09410 0.00003 0.00000 0.00000 -0.00001 -2.09411 D9 2.17981 0.00007 0.00000 0.00007 0.00007 2.17988 D10 -2.17921 -0.00007 0.00000 -0.00056 -0.00056 -2.17977 D11 2.00958 -0.00005 0.00000 -0.00033 -0.00033 2.00925 D12 0.00031 0.00000 0.00000 -0.00025 -0.00025 0.00006 D13 2.09472 -0.00003 0.00000 -0.00049 -0.00049 2.09423 D14 0.00032 0.00000 0.00000 -0.00026 -0.00026 0.00006 D15 -2.00895 0.00004 0.00000 -0.00018 -0.00018 -2.00913 D16 1.85160 0.00003 0.00000 -0.00450 -0.00450 1.84710 D17 -0.00016 0.00000 0.00000 0.00013 0.00013 -0.00003 D18 -1.80561 -0.00007 0.00000 0.00075 0.00075 -1.80486 D19 -1.11495 0.00021 0.00000 -0.00413 -0.00413 -1.11908 D20 -3.07908 -0.00001 0.00000 -0.00347 -0.00347 -3.08256 D21 0.60555 0.00009 0.00000 -0.00882 -0.00882 0.59673 D22 1.64379 0.00008 0.00000 0.00091 0.00091 1.64470 D23 -0.32035 -0.00014 0.00000 0.00157 0.00157 -0.31878 D24 -2.91890 -0.00004 0.00000 -0.00378 -0.00378 -2.92268 D25 0.00041 0.00000 0.00000 -0.00034 -0.00034 0.00007 D26 2.09484 -0.00003 0.00000 -0.00060 -0.00060 2.09424 D27 -2.17911 -0.00007 0.00000 -0.00065 -0.00065 -2.17976 D28 2.17989 0.00007 0.00000 0.00000 0.00000 2.17989 D29 -2.00886 0.00004 0.00000 -0.00026 -0.00026 -2.00912 D30 0.00038 0.00000 0.00000 -0.00031 -0.00031 0.00006 D31 -2.09400 0.00003 0.00000 -0.00010 -0.00010 -2.09410 D32 0.00043 0.00000 0.00000 -0.00036 -0.00036 0.00007 D33 2.00967 -0.00005 0.00000 -0.00041 -0.00041 2.00926 D34 -1.85201 -0.00003 0.00000 0.00484 0.00484 -1.84717 D35 -0.00021 0.00000 0.00000 0.00018 0.00018 -0.00004 D36 1.80519 0.00007 0.00000 -0.00041 -0.00041 1.80477 D37 1.11443 -0.00020 0.00000 0.00456 0.00457 1.11900 D38 -1.64437 -0.00008 0.00000 -0.00040 -0.00040 -1.64477 D39 -0.60589 -0.00009 0.00000 0.00910 0.00910 -0.59678 D40 2.91849 0.00004 0.00000 0.00414 0.00414 2.92263 D41 3.07876 0.00002 0.00000 0.00375 0.00375 3.08251 D42 0.31996 0.00014 0.00000 -0.00122 -0.00122 0.31874 D43 -0.00021 0.00000 0.00000 0.00018 0.00018 -0.00004 D44 1.85159 0.00002 0.00000 -0.00450 -0.00450 1.84709 D45 -1.80564 -0.00007 0.00000 0.00078 0.00078 -1.80486 D46 -1.11476 0.00020 0.00000 -0.00430 -0.00430 -1.11906 D47 0.60565 0.00009 0.00000 -0.00891 -0.00891 0.59674 D48 -3.07897 -0.00002 0.00000 -0.00357 -0.00357 -3.08254 D49 1.64405 0.00008 0.00000 0.00067 0.00067 1.64471 D50 -2.91873 -0.00004 0.00000 -0.00394 -0.00394 -2.92268 D51 -0.32016 -0.00014 0.00000 0.00139 0.00139 -0.31877 D52 -0.00016 0.00000 0.00000 0.00013 0.00013 -0.00003 D53 -1.85197 -0.00002 0.00000 0.00481 0.00480 -1.84717 D54 1.80521 0.00007 0.00000 -0.00044 -0.00044 1.80477 D55 0.00031 0.00000 0.00000 -0.00025 -0.00025 0.00006 D56 0.00043 0.00000 0.00000 -0.00035 -0.00035 0.00007 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.016808 0.001800 NO RMS Displacement 0.005040 0.001200 NO Predicted change in Energy=-3.232839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101107 1.220295 -0.176443 2 6 0 1.427378 0.000233 0.412164 3 6 0 1.101512 -1.219905 -0.176504 4 6 0 -1.101052 -1.220294 -0.176745 5 6 0 -1.427495 -0.000230 0.411765 6 6 0 -1.101454 1.219910 -0.176805 7 1 0 1.326022 2.147251 0.344898 8 1 0 1.613476 0.000236 1.487327 9 1 0 -1.613902 -0.000234 1.486874 10 1 0 -1.111892 1.300116 -1.260677 11 1 0 -1.326838 2.146820 0.344413 12 1 0 1.111860 1.300571 -1.260306 13 1 0 1.326753 -2.146818 0.344773 14 1 0 1.112262 -1.300105 -1.260374 15 1 0 -1.111501 -1.300577 -1.260611 16 1 0 -1.326107 -2.147248 0.344538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393364 0.000000 3 C 2.440201 1.393362 0.000000 4 C 3.287245 2.868704 2.202564 0.000000 5 C 2.868710 2.854874 2.868718 1.393364 0.000000 6 C 2.202561 2.868709 3.287211 2.440203 1.393362 7 H 1.087028 2.150461 3.414675 4.183677 3.492564 8 H 2.125840 1.091150 2.125839 3.409911 3.225576 9 H 3.409925 3.225583 3.409970 2.125839 1.091150 10 H 2.465624 3.306961 3.524925 2.743628 2.141861 11 H 2.650407 3.492583 4.183668 3.414680 2.150464 12 H 1.086886 2.141866 2.743635 3.525031 3.306997 13 H 3.414678 2.150464 1.087028 2.650408 3.492593 14 H 2.743619 2.141859 1.086886 2.465640 3.306976 15 H 3.525032 3.306992 2.465607 1.086885 2.141867 16 H 4.183674 3.492553 2.650430 1.087028 2.150461 6 7 8 9 10 6 C 0.000000 7 H 2.650429 0.000000 8 H 3.409954 2.448968 0.000000 9 H 2.125837 3.815619 3.227378 0.000000 10 H 1.086886 3.039561 4.082750 3.080903 0.000000 11 H 1.087028 2.652860 3.815694 2.448973 1.827409 12 H 2.465612 1.827406 3.080906 4.082753 2.223752 13 H 4.183669 4.294069 2.448976 3.815713 4.517279 14 H 3.524931 3.808786 3.080904 4.082770 3.421698 15 H 2.743645 4.517377 4.082742 3.080905 2.600693 16 H 3.414677 5.047425 3.815600 2.448964 3.808796 11 12 13 14 15 11 H 0.000000 12 H 3.039492 0.000000 13 H 5.047462 3.808798 0.000000 14 H 4.517283 2.600676 1.827410 0.000000 15 H 3.808808 3.421886 3.039484 2.223764 0.000000 16 H 4.294068 4.517373 2.652860 3.039579 1.827406 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 -1.101344 1.220077 0.176778 2 6 0 -1.427376 -0.000049 -0.411829 3 6 0 -1.101269 -1.220124 0.176840 4 6 0 1.101294 -1.220078 0.177081 5 6 0 1.427497 0.000049 -0.411429 6 6 0 1.101216 1.220125 0.177141 7 1 0 -1.326442 2.146989 -0.344563 8 1 0 -1.613473 -0.000083 -1.486992 9 1 0 1.613904 0.000082 -1.486539 10 1 0 1.111639 1.300334 1.261013 11 1 0 1.326418 2.147080 -0.344077 12 1 0 -1.112114 1.300351 1.260642 13 1 0 -1.326328 -2.147080 -0.344437 14 1 0 -1.112004 -1.300325 1.260710 15 1 0 1.111759 -1.300360 1.260947 16 1 0 1.326531 -2.146988 -0.344202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424752 3.5754161 2.2837109 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 225.2396671090 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000003 0.000046 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543091733 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0102 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 0.000095774 -0.000013588 0.000004529 2 6 0.000122704 0.000000578 -0.000006236 3 6 0.000095834 0.000013269 0.000005354 4 6 -0.000096051 0.000013646 0.000004072 5 6 -0.000121603 -0.000000921 -0.000005262 6 6 -0.000095855 -0.000012926 0.000004625 7 1 0.000028588 -0.000022404 -0.000014533 8 1 -0.000008018 -0.000000005 -0.000012939 9 1 0.000008142 0.000000009 -0.000012934 10 1 -0.000029807 0.000000595 0.000019173 11 1 -0.000029108 -0.000022514 -0.000014549 12 1 0.000029898 0.000000010 0.000019341 13 1 0.000028895 0.000022448 -0.000014594 14 1 0.000029285 -0.000000562 0.000019577 15 1 -0.000029783 -0.000000077 0.000018932 16 1 -0.000028895 0.000022440 -0.000014556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122704 RMS 0.000040609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166159 RMS 0.000029392 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03076 0.00197 0.00563 0.00751 0.01044 Eigenvalues --- 0.01100 0.01242 0.01539 0.02302 0.02575 Eigenvalues --- 0.02674 0.02707 0.02812 0.02825 0.03103 Eigenvalues --- 0.04172 0.04583 0.05257 0.05327 0.05361 Eigenvalues --- 0.05974 0.06027 0.06715 0.06816 0.09799 Eigenvalues --- 0.12172 0.12377 0.17077 0.32738 0.33747 Eigenvalues --- 0.37601 0.37856 0.38528 0.38736 0.38800 Eigenvalues --- 0.38809 0.38821 0.38882 0.40212 0.42251 Eigenvalues --- 0.46040 0.54612 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D16 D53 1 -0.51154 0.51150 0.15664 0.15664 -0.15656 D44 D40 D50 D6 D24 1 -0.15654 0.11679 0.11674 -0.11667 -0.11662 RFO step: Lambda0=1.407936268D-13 Lambda=-2.56776537D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118612 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R2 4.16224 0.00017 0.00000 0.00765 0.00765 4.16989 R3 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R4 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R5 2.63307 -0.00002 0.00000 -0.00024 -0.00024 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16224 0.00017 0.00000 0.00764 0.00764 4.16989 R8 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R10 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R11 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R12 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R13 2.63307 -0.00002 0.00000 -0.00024 -0.00024 2.63283 R14 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R16 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R17 4.20228 0.00005 0.00000 0.00410 0.00410 4.20638 R18 4.20230 0.00005 0.00000 0.00408 0.00408 4.20638 A1 1.80707 0.00003 0.00000 -0.00072 -0.00072 1.80634 A2 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A3 2.07558 0.00000 0.00000 0.00030 0.00030 2.07588 A4 1.77944 0.00002 0.00000 -0.00002 -0.00002 1.77943 A5 1.58054 -0.00003 0.00000 -0.00086 -0.00086 1.57968 A6 1.99680 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A8 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80706 0.00003 0.00000 -0.00072 -0.00072 1.80634 A11 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A12 2.07557 0.00000 0.00000 0.00031 0.00031 2.07588 A13 1.77942 0.00002 0.00000 0.00001 0.00001 1.77943 A14 1.58057 -0.00003 0.00000 -0.00088 -0.00088 1.57968 A15 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A16 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A17 1.58053 -0.00003 0.00000 -0.00085 -0.00085 1.57968 A18 1.77944 0.00002 0.00000 -0.00001 -0.00001 1.77943 A19 2.07558 0.00000 0.00000 0.00030 0.00030 2.07588 A20 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A21 1.99680 0.00000 0.00000 0.00030 0.00030 1.99711 A22 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A23 2.04449 0.00002 0.00000 0.00009 0.00008 2.04458 A24 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A25 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A26 1.58055 -0.00003 0.00000 -0.00087 -0.00087 1.57968 A27 1.77942 0.00002 0.00000 0.00001 0.00001 1.77943 A28 2.07557 0.00000 0.00000 0.00031 0.00031 2.07588 A29 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A31 1.56104 0.00003 0.00000 0.00087 0.00087 1.56191 A32 1.56105 0.00003 0.00000 0.00086 0.00086 1.56191 A33 1.56103 0.00003 0.00000 0.00088 0.00088 1.56191 A34 1.56106 0.00003 0.00000 0.00085 0.00085 1.56191 D1 1.11902 -0.00003 0.00000 0.00130 0.00130 1.12032 D2 -1.64476 -0.00002 0.00000 -0.00056 -0.00056 -1.64532 D3 3.08253 0.00001 0.00000 0.00088 0.00088 3.08341 D4 0.31875 0.00002 0.00000 -0.00099 -0.00099 0.31777 D5 -0.59677 -0.00002 0.00000 0.00266 0.00266 -0.59411 D6 2.92264 0.00000 0.00000 0.00079 0.00079 2.92343 D7 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D8 -2.09411 0.00000 0.00000 -0.00002 -0.00002 -2.09413 D9 2.17988 0.00000 0.00000 -0.00012 -0.00012 2.17976 D10 -2.17977 -0.00001 0.00000 0.00001 0.00001 -2.17976 D11 2.00925 0.00000 0.00000 0.00004 0.00004 2.00929 D12 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D13 2.09423 0.00000 0.00000 -0.00010 -0.00010 2.09413 D14 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D15 -2.00913 0.00000 0.00000 -0.00017 -0.00017 -2.00930 D16 1.84710 0.00002 0.00000 -0.00125 -0.00125 1.84585 D17 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D18 -1.80486 -0.00001 0.00000 0.00042 0.00042 -1.80444 D19 -1.11908 0.00003 0.00000 -0.00124 -0.00124 -1.12032 D20 -3.08256 -0.00001 0.00000 -0.00085 -0.00085 -3.08341 D21 0.59673 0.00002 0.00000 -0.00262 -0.00262 0.59411 D22 1.64470 0.00002 0.00000 0.00062 0.00062 1.64532 D23 -0.31878 -0.00002 0.00000 0.00101 0.00101 -0.31776 D24 -2.92268 0.00000 0.00000 -0.00076 -0.00076 -2.92343 D25 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D26 2.09424 0.00000 0.00000 -0.00011 -0.00011 2.09413 D27 -2.17976 -0.00001 0.00000 0.00000 0.00000 -2.17976 D28 2.17989 0.00000 0.00000 -0.00013 -0.00013 2.17976 D29 -2.00912 0.00000 0.00000 -0.00017 -0.00017 -2.00929 D30 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D31 -2.09410 0.00000 0.00000 -0.00003 -0.00003 -2.09413 D32 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D33 2.00926 0.00000 0.00000 0.00004 0.00004 2.00929 D34 -1.84717 -0.00002 0.00000 0.00132 0.00132 -1.84585 D35 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D36 1.80477 0.00001 0.00000 -0.00033 -0.00033 1.80444 D37 1.11900 -0.00003 0.00000 0.00133 0.00133 1.12032 D38 -1.64477 -0.00002 0.00000 -0.00055 -0.00055 -1.64532 D39 -0.59678 -0.00002 0.00000 0.00267 0.00267 -0.59411 D40 2.92263 0.00000 0.00000 0.00080 0.00080 2.92343 D41 3.08251 0.00001 0.00000 0.00090 0.00090 3.08341 D42 0.31874 0.00002 0.00000 -0.00098 -0.00098 0.31776 D43 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D44 1.84709 0.00002 0.00000 -0.00125 -0.00125 1.84585 D45 -1.80486 -0.00001 0.00000 0.00041 0.00041 -1.80444 D46 -1.11906 0.00003 0.00000 -0.00126 -0.00126 -1.12032 D47 0.59674 0.00002 0.00000 -0.00263 -0.00263 0.59411 D48 -3.08254 -0.00001 0.00000 -0.00086 -0.00086 -3.08340 D49 1.64471 0.00002 0.00000 0.00061 0.00061 1.64532 D50 -2.92268 0.00000 0.00000 -0.00076 -0.00076 -2.92343 D51 -0.31877 -0.00002 0.00000 0.00101 0.00101 -0.31776 D52 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D53 -1.84717 -0.00002 0.00000 0.00132 0.00132 -1.84584 D54 1.80477 0.00001 0.00000 -0.00033 -0.00033 1.80444 D55 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D56 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003832 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-1.283883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103127 1.220325 -0.176497 2 6 0 1.428395 0.000241 0.412312 3 6 0 1.103536 -1.219953 -0.176496 4 6 0 -1.103072 -1.220323 -0.176806 5 6 0 -1.428503 -0.000238 0.411912 6 6 0 -1.103482 1.219956 -0.176804 7 1 0 1.328037 2.147285 0.344758 8 1 0 1.614723 0.000272 1.487423 9 1 0 -1.615130 -0.000270 1.486971 10 1 0 -1.113001 1.300042 -1.260661 11 1 0 -1.328846 2.146839 0.344391 12 1 0 1.112921 1.300410 -1.260351 13 1 0 1.328757 -2.146837 0.344760 14 1 0 1.113358 -1.300035 -1.260351 15 1 0 -1.112564 -1.300410 -1.260663 16 1 0 -1.328127 -2.147282 0.344388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440278 1.393234 0.000000 4 C 3.289997 2.871439 2.206609 0.000000 5 C 2.871437 2.856899 2.871437 1.393234 0.000000 6 C 2.206608 2.871439 3.289997 2.440279 1.393234 7 H 1.086990 2.150450 3.414732 4.186061 3.494979 8 H 2.125767 1.091138 2.125767 3.412612 3.227685 9 H 3.412609 3.227683 3.412608 2.125767 1.091138 10 H 2.468398 3.308628 3.526872 2.743552 2.141908 11 H 2.654100 3.494979 4.186060 3.414733 2.150449 12 H 1.086853 2.141907 2.743549 3.526867 3.308623 13 H 3.414732 2.150450 1.086990 2.654101 3.494979 14 H 2.743549 2.141907 1.086853 2.468398 3.308624 15 H 3.526870 3.308627 2.468399 1.086853 2.141908 16 H 4.186060 3.494980 2.654100 1.086989 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654100 0.000000 8 H 3.412612 2.448986 0.000000 9 H 2.125767 3.818229 3.229853 0.000000 10 H 1.086853 3.042016 4.084342 3.080979 0.000000 11 H 1.086989 2.656883 3.818229 2.448984 1.827525 12 H 2.468398 1.827525 3.080978 4.084337 2.225922 13 H 4.186061 4.294122 2.448986 3.818228 4.518908 14 H 3.526869 3.808737 3.080978 4.084338 3.423022 15 H 2.743552 4.518906 4.084341 3.080979 2.600452 16 H 3.414733 5.049605 3.818231 2.448985 3.808741 11 12 13 14 15 11 H 0.000000 12 H 3.042017 0.000000 13 H 5.049604 3.808737 0.000000 14 H 4.518905 2.600446 1.827525 0.000000 15 H 3.808740 3.423018 3.042017 2.225922 0.000000 16 H 4.294121 4.518903 2.656884 3.042017 1.827525 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 -1.103327 1.220140 0.176853 2 6 0 -1.428392 0.000001 -0.411955 3 6 0 -1.103330 -1.220138 0.176853 4 6 0 1.103279 -1.220140 0.177162 5 6 0 1.428506 -0.000001 -0.411556 6 6 0 1.103281 1.220139 0.177161 7 1 0 -1.328392 2.147062 -0.344402 8 1 0 -1.614720 0.000002 -1.487066 9 1 0 1.615133 -0.000002 -1.486615 10 1 0 1.112787 1.300226 1.261018 11 1 0 1.328491 2.147059 -0.344035 12 1 0 -1.113135 1.300223 1.260708 13 1 0 -1.328396 -2.147060 -0.344403 14 1 0 -1.113139 -1.300222 1.260707 15 1 0 1.112784 -1.300226 1.261019 16 1 0 1.328488 -2.147062 -0.344032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421816 3.5671735 2.2803467 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 225.1463572927 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543093070 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0102 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 0.000005159 0.000000883 -0.000003276 2 6 0.000007812 -0.000000127 0.000008594 3 6 0.000005114 -0.000000838 -0.000003198 4 6 -0.000005203 -0.000000811 -0.000003114 5 6 -0.000007755 -0.000000256 0.000008493 6 6 -0.000005125 0.000000978 -0.000003148 7 1 0.000000024 -0.000006191 -0.000003121 8 1 -0.000001654 0.000000019 -0.000008884 9 1 0.000001687 0.000000015 -0.000008872 10 1 -0.000000992 -0.000000596 0.000006460 11 1 -0.000000035 -0.000006189 -0.000003121 12 1 0.000000971 -0.000000615 0.000006474 13 1 0.000000036 0.000006242 -0.000003152 14 1 0.000000951 0.000000632 0.000006481 15 1 -0.000001009 0.000000605 0.000006515 16 1 0.000000019 0.000006249 -0.000003130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008884 RMS 0.000004443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009042 RMS 0.000002855 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03076 0.00197 0.00563 0.00747 0.01043 Eigenvalues --- 0.01100 0.01242 0.01539 0.02302 0.02575 Eigenvalues --- 0.02674 0.02706 0.02812 0.02825 0.03103 Eigenvalues --- 0.04172 0.04583 0.05257 0.05327 0.05367 Eigenvalues --- 0.05974 0.06037 0.06743 0.06816 0.09799 Eigenvalues --- 0.12172 0.12377 0.17082 0.32737 0.33746 Eigenvalues --- 0.37601 0.37847 0.38527 0.38736 0.38796 Eigenvalues --- 0.38800 0.38821 0.38872 0.40212 0.42251 Eigenvalues --- 0.46040 0.54594 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D16 D53 1 -0.51146 0.51143 0.15673 0.15672 -0.15664 D44 D40 D50 D6 D24 1 -0.15663 0.11684 0.11678 -0.11672 -0.11667 RFO step: Lambda0=3.941291737D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005386 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 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R2 4.16989 0.00001 0.00000 0.00034 0.00034 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R7 4.16989 0.00001 0.00000 0.00034 0.00034 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R11 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20638 0.00000 0.00000 0.00015 0.00015 4.20654 R18 4.20638 0.00000 0.00000 0.00015 0.00015 4.20654 A1 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80631 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80631 A26 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A31 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A32 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A33 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31777 0.00000 0.00000 -0.00005 -0.00005 0.31772 D5 -0.59411 0.00000 0.00000 0.00013 0.00013 -0.59399 D6 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09412 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84580 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D19 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D20 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D21 0.59411 0.00000 0.00000 -0.00013 -0.00013 0.59399 D22 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D24 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D27 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D28 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D29 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09412 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D34 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D37 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D38 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D39 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59398 D40 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D41 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D42 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D45 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D46 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D47 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D48 -3.08340 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D49 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D50 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D51 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31771 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84584 0.00000 0.00000 0.00006 0.00006 -1.84579 D54 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-3.358497D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4959 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7242 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.939 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9537 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5091 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4258 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1457 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1457 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4959 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.939 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5091 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4258 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4958 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5091 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9536 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4258 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2703 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1456 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1456 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4958 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5091 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9536 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9391 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7242 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4258 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4909 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4909 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4909 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1897 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2699 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6662 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2066 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.04 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5004 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.985 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.891 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8912 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1238 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0002 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0002 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1242 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7594 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0001 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3868 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1896 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6661 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0401 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2699 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2066 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5003 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9849 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8911 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8911 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1239 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0001 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9849 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0001 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1241 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7593 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3868 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1898 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2698 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.04 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5004 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6662 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2066 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7592 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3869 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1897 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.04 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6661 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2699 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5004 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2065 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0001 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7591 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3869 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) -0.0002 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103127 1.220325 -0.176497 2 6 0 1.428395 0.000241 0.412312 3 6 0 1.103536 -1.219953 -0.176496 4 6 0 -1.103072 -1.220323 -0.176806 5 6 0 -1.428503 -0.000238 0.411912 6 6 0 -1.103482 1.219956 -0.176804 7 1 0 1.328037 2.147285 0.344758 8 1 0 1.614723 0.000272 1.487423 9 1 0 -1.615130 -0.000270 1.486971 10 1 0 -1.113001 1.300042 -1.260661 11 1 0 -1.328846 2.146839 0.344391 12 1 0 1.112921 1.300410 -1.260351 13 1 0 1.328757 -2.146837 0.344760 14 1 0 1.113358 -1.300035 -1.260351 15 1 0 -1.112564 -1.300410 -1.260663 16 1 0 -1.328127 -2.147282 0.344388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440278 1.393234 0.000000 4 C 3.289997 2.871439 2.206609 0.000000 5 C 2.871437 2.856899 2.871437 1.393234 0.000000 6 C 2.206608 2.871439 3.289997 2.440279 1.393234 7 H 1.086990 2.150450 3.414732 4.186061 3.494979 8 H 2.125767 1.091138 2.125767 3.412612 3.227685 9 H 3.412609 3.227683 3.412608 2.125767 1.091138 10 H 2.468398 3.308628 3.526872 2.743552 2.141908 11 H 2.654100 3.494979 4.186060 3.414733 2.150449 12 H 1.086853 2.141907 2.743549 3.526867 3.308623 13 H 3.414732 2.150450 1.086990 2.654101 3.494979 14 H 2.743549 2.141907 1.086853 2.468398 3.308624 15 H 3.526870 3.308627 2.468399 1.086853 2.141908 16 H 4.186060 3.494980 2.654100 1.086989 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654100 0.000000 8 H 3.412612 2.448986 0.000000 9 H 2.125767 3.818229 3.229853 0.000000 10 H 1.086853 3.042016 4.084342 3.080979 0.000000 11 H 1.086989 2.656883 3.818229 2.448984 1.827525 12 H 2.468398 1.827525 3.080978 4.084337 2.225922 13 H 4.186061 4.294122 2.448986 3.818228 4.518908 14 H 3.526869 3.808737 3.080978 4.084338 3.423022 15 H 2.743552 4.518906 4.084341 3.080979 2.600452 16 H 3.414733 5.049605 3.818231 2.448985 3.808741 11 12 13 14 15 11 H 0.000000 12 H 3.042017 0.000000 13 H 5.049604 3.808737 0.000000 14 H 4.518905 2.600446 1.827525 0.000000 15 H 3.808740 3.423018 3.042017 2.225922 0.000000 16 H 4.294121 4.518903 2.656884 3.042017 1.827525 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 -1.103327 1.220140 0.176853 2 6 0 -1.428392 0.000001 -0.411955 3 6 0 -1.103330 -1.220138 0.176853 4 6 0 1.103279 -1.220140 0.177162 5 6 0 1.428506 -0.000001 -0.411556 6 6 0 1.103281 1.220139 0.177161 7 1 0 -1.328392 2.147062 -0.344402 8 1 0 -1.614720 0.000002 -1.487066 9 1 0 1.615133 -0.000002 -1.486615 10 1 0 1.112787 1.300226 1.261018 11 1 0 1.328491 2.147059 -0.344035 12 1 0 -1.113135 1.300223 1.260708 13 1 0 -1.328396 -2.147060 -0.344403 14 1 0 -1.113139 -1.300222 1.260707 15 1 0 1.112784 -1.300226 1.261019 16 1 0 1.328488 -2.147062 -0.344032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421816 3.5671735 2.2803467 ********************************************************************** 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72811 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21502 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76022 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092619 0.566544 -0.042818 -0.021191 -0.023317 0.107710 2 C 0.566544 4.723802 0.566544 -0.023316 -0.041572 -0.023316 3 C -0.042818 0.566544 5.092618 0.107710 -0.023316 -0.021191 4 C -0.021191 -0.023316 0.107710 5.092618 0.566544 -0.042818 5 C -0.023317 -0.041572 -0.023316 0.566544 4.723801 0.566544 6 C 0.107710 -0.023316 -0.021191 -0.042818 0.566544 5.092619 7 H 0.364835 -0.025869 0.005211 0.000207 0.000375 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013112 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007184 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013112 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013112 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013112 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000375 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013112 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001183 5 C 0.000375 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013112 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005000 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000375 3 C 0.364835 0.370465 -0.013112 -0.007184 4 C -0.007184 -0.013112 0.370465 0.364835 5 C 0.000375 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001472 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575632 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338319 2 C -0.020188 3 C -0.338318 4 C -0.338318 5 C -0.020187 6 C -0.338319 7 H 0.144298 8 H 0.117058 9 H 0.117058 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 2 C 0.096870 3 C -0.048435 4 C -0.048435 5 C 0.096871 6 C -0.048436 Electronic spatial extent (au): = 605.5344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4845 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= -0.0010 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= -0.0010 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 0.0000 ZZZ= 1.2144 XYY= 0.0002 XXY= 0.0000 XXZ= -2.5295 XZZ= -0.0009 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1293 YYYY= -319.1253 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= -0.0278 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0199 ZZZY= 0.0000 XXYY= -119.4761 XXZZ= -79.0144 YYZZ= -70.2661 XXYZ= 0.0000 YYXZ= -0.0069 ZZXY= 0.0000 N-N= 2.251463572927D+02 E-N=-9.924401041795D+02 KE= 2.321693624165D+02 1\1\GINC-CX1-15-35-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\23-Oct-2013 \0\\# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity\\Title Car d Required\\0,1\C,1.1031267364,1.220325013,-0.1764967252\C,1.428395251 3,0.000240894,0.4123117169\C,1.1035363612,-1.2199526681,-0.1764962566\ C,-1.1030722558,-1.2203230558,-0.1768056693\C,-1.4285034467,-0.0002382 388,0.4119118636\C,-1.1034815508,1.2199559944,-0.1768044706\H,1.328036 882,2.147285057,0.3447582784\H,1.6147232914,0.000272295,1.4874226527\H ,-1.6151300193,-0.0002701451,1.4869711974\H,-1.1130011457,1.300041586, -1.2606614346\H,-1.3288462229,2.1468389244,0.344391149\H,1.1129210081, 1.3004101597,-1.2603512648\H,1.328756638,-2.1468368862,0.3447597137\H, 1.1133583232,-1.3000354296,-1.260350689\H,-1.1125640413,-1.3004104126, -1.2606627971\H,-1.3281272892,-2.1472820873,0.3443884757\\Version=ES64 L-G09RevD.01\State=1-A\HF=-234.5430931\RMSD=6.027e-09\RMSF=4.443e-06\D ipole=0.0000026,-0.0000016,-0.0241262\Quadrupole=-3.4172007,1.7245701, 1.6926306,-0.0008615,-0.0007127,0.0000002\PG=C01 [X(C6H10)]\\@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 8 minutes 59.2 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 10:34:38 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1031267364,1.220325013,-0.1764967252 C,0,1.4283952513,0.000240894,0.4123117169 C,0,1.1035363612,-1.2199526681,-0.1764962566 C,0,-1.1030722558,-1.2203230558,-0.1768056693 C,0,-1.4285034467,-0.0002382388,0.4119118636 C,0,-1.1034815508,1.2199559944,-0.1768044706 H,0,1.328036882,2.147285057,0.3447582784 H,0,1.6147232914,0.000272295,1.4874226527 H,0,-1.6151300193,-0.0002701451,1.4869711974 H,0,-1.1130011457,1.300041586,-1.2606614346 H,0,-1.3288462229,2.1468389244,0.344391149 H,0,1.1129210081,1.3004101597,-1.2603512648 H,0,1.328756638,-2.1468368862,0.3447597137 H,0,1.1133583232,-1.3000354296,-1.260350689 H,0,-1.1125640413,-1.3004104126,-1.2606627971 H,0,-1.3281272892,-2.1472820873,0.3443884757 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.2259 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4959 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7242 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.939 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9537 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5091 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4258 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2702 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1457 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1457 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4959 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7242 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.939 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9537 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5091 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4258 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4958 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5091 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9536 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9391 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7242 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4258 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2703 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1456 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1456 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4958 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5091 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9536 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9391 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7242 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4258 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4909 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4909 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4909 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4909 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1897 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2699 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6662 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2066 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.04 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5004 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.985 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.891 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8912 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1238 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0002 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9848 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0002 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1242 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7594 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.3868 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1896 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6661 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0401 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2699 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2066 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.5003 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.9849 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8911 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8911 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1239 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0001 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.9849 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0001 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1241 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7593 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.3868 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1898 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2698 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.04 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.5004 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6662 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2066 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7592 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.3869 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1897 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.04 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.6661 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2699 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.5004 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2065 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0001 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7591 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.3869 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) -0.0002 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103127 1.220325 -0.176497 2 6 0 1.428395 0.000241 0.412312 3 6 0 1.103536 -1.219953 -0.176496 4 6 0 -1.103072 -1.220323 -0.176806 5 6 0 -1.428503 -0.000238 0.411912 6 6 0 -1.103482 1.219956 -0.176804 7 1 0 1.328037 2.147285 0.344758 8 1 0 1.614723 0.000272 1.487423 9 1 0 -1.615130 -0.000270 1.486971 10 1 0 -1.113001 1.300042 -1.260661 11 1 0 -1.328846 2.146839 0.344391 12 1 0 1.112921 1.300410 -1.260351 13 1 0 1.328757 -2.146837 0.344760 14 1 0 1.113358 -1.300035 -1.260351 15 1 0 -1.112564 -1.300410 -1.260663 16 1 0 -1.328127 -2.147282 0.344388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440278 1.393234 0.000000 4 C 3.289997 2.871439 2.206609 0.000000 5 C 2.871437 2.856899 2.871437 1.393234 0.000000 6 C 2.206608 2.871439 3.289997 2.440279 1.393234 7 H 1.086990 2.150450 3.414732 4.186061 3.494979 8 H 2.125767 1.091138 2.125767 3.412612 3.227685 9 H 3.412609 3.227683 3.412608 2.125767 1.091138 10 H 2.468398 3.308628 3.526872 2.743552 2.141908 11 H 2.654100 3.494979 4.186060 3.414733 2.150449 12 H 1.086853 2.141907 2.743549 3.526867 3.308623 13 H 3.414732 2.150450 1.086990 2.654101 3.494979 14 H 2.743549 2.141907 1.086853 2.468398 3.308624 15 H 3.526870 3.308627 2.468399 1.086853 2.141908 16 H 4.186060 3.494980 2.654100 1.086989 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654100 0.000000 8 H 3.412612 2.448986 0.000000 9 H 2.125767 3.818229 3.229853 0.000000 10 H 1.086853 3.042016 4.084342 3.080979 0.000000 11 H 1.086989 2.656883 3.818229 2.448984 1.827525 12 H 2.468398 1.827525 3.080978 4.084337 2.225922 13 H 4.186061 4.294122 2.448986 3.818228 4.518908 14 H 3.526869 3.808737 3.080978 4.084338 3.423022 15 H 2.743552 4.518906 4.084341 3.080979 2.600452 16 H 3.414733 5.049605 3.818231 2.448985 3.808741 11 12 13 14 15 11 H 0.000000 12 H 3.042017 0.000000 13 H 5.049604 3.808737 0.000000 14 H 4.518905 2.600446 1.827525 0.000000 15 H 3.808740 3.423018 3.042017 2.225922 0.000000 16 H 4.294121 4.518903 2.656884 3.042017 1.827525 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 -1.103327 1.220140 0.176853 2 6 0 -1.428392 0.000001 -0.411955 3 6 0 -1.103330 -1.220138 0.176853 4 6 0 1.103279 -1.220140 0.177162 5 6 0 1.428506 -0.000001 -0.411556 6 6 0 1.103281 1.220139 0.177161 7 1 0 -1.328392 2.147062 -0.344402 8 1 0 -1.614720 0.000002 -1.487066 9 1 0 1.615133 -0.000002 -1.486615 10 1 0 1.112787 1.300226 1.261018 11 1 0 1.328491 2.147059 -0.344035 12 1 0 -1.113135 1.300223 1.260708 13 1 0 -1.328396 -2.147060 -0.344403 14 1 0 -1.113139 -1.300222 1.260707 15 1 0 1.112784 -1.300226 1.261019 16 1 0 1.328488 -2.147062 -0.344032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421816 3.5671735 2.2803467 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 225.1463572927 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.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=19627039. 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) = -234.543093070 A.U. after 1 cycles NFock= 1 Conv=0.85D-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= 1.11D+02 8.40D+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= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72811 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21502 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76022 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042818 -0.021191 -0.023316 0.107710 2 C 0.566544 4.723802 0.566544 -0.023317 -0.041572 -0.023316 3 C -0.042818 0.566544 5.092619 0.107710 -0.023316 -0.021191 4 C -0.021191 -0.023317 0.107710 5.092620 0.566544 -0.042818 5 C -0.023316 -0.041572 -0.023316 0.566544 4.723802 0.566544 6 C 0.107710 -0.023316 -0.021191 -0.042818 0.566544 5.092618 7 H 0.364835 -0.025869 0.005211 0.000207 0.000375 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013112 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007184 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013112 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013112 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013112 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000375 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013112 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001183 5 C 0.000375 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013112 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005000 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000375 3 C 0.364835 0.370465 -0.013112 -0.007184 4 C -0.007184 -0.013112 0.370465 0.364835 5 C 0.000375 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001472 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338317 2 C -0.020188 3 C -0.338319 4 C -0.338319 5 C -0.020188 6 C -0.338318 7 H 0.144298 8 H 0.117058 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048435 2 C 0.096871 3 C -0.048436 4 C -0.048436 5 C 0.096871 6 C -0.048435 APT charges: 1 1 C 0.081463 2 C -0.122107 3 C 0.081461 4 C 0.081460 5 C -0.122106 6 C 0.081462 7 H -0.008569 8 H 0.004152 9 H 0.004151 10 H -0.013915 11 H -0.008569 12 H -0.013916 13 H -0.008569 14 H -0.013915 15 H -0.013915 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058978 2 C -0.117955 3 C 0.058977 4 C 0.058977 5 C -0.117955 6 C 0.058978 Electronic spatial extent (au): = 605.5344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4845 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= -0.0010 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= -0.0010 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 0.0000 ZZZ= 1.2144 XYY= 0.0002 XXY= 0.0000 XXZ= -2.5295 XZZ= -0.0009 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1293 YYYY= -319.1253 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= -0.0278 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0199 ZZZY= 0.0000 XXYY= -119.4761 XXZZ= -79.0144 YYZZ= -70.2661 XXYZ= 0.0000 YYXZ= -0.0069 ZZXY= 0.0000 N-N= 2.251463572927D+02 E-N=-9.924401039031D+02 KE= 2.321693623877D+02 Exact polarizability: 72.801 0.000 80.964 0.002 0.000 55.245 Approx polarizability: 124.884 0.000 140.152 0.006 0.000 81.667 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 --- -530.3726 -8.3398 -0.0004 0.0002 0.0007 15.4649 Low frequencies --- 17.6079 135.6165 261.7070 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5755430 1.2073761 0.5198180 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 -- -530.3726 135.5607 261.7070 Red. masses -- 9.1579 2.2437 6.7704 Frc consts -- 1.5178 0.0243 0.2732 IR Inten -- 0.3356 0.0000 0.2876 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 10 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 15 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.3100 384.8927 401.5926 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2908 1.9957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 7 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 8 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 10 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 12 1 -0.21 0.16 0.05 -0.25 -0.05 0.09 -0.08 0.37 -0.05 13 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 14 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 15 1 0.21 -0.16 0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 7 8 9 A A A Frequencies -- 403.9670 437.1336 747.4822 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 0.16 0.00 -0.12 0.11 0.00 0.08 0.13 0.00 0.00 3 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.04 0.04 0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.16 0.00 -0.12 -0.12 0.00 0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 8 1 0.49 0.00 -0.17 0.30 0.00 0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 0.23 0.00 0.06 10 1 0.17 -0.19 0.06 0.11 0.32 -0.04 -0.22 -0.08 -0.01 11 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 12 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 0.22 -0.08 -0.01 13 1 0.07 -0.02 0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 14 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.17 0.19 0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.4336 783.1857 831.6970 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6953 1.6992 23.3349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 8 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 11 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 12 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 14 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 15 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 864.9119 960.6786 981.9103 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5240 0.5783 0.7020 IR Inten -- 0.0000 0.0000 2.4282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 0.02 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 -0.02 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.30 0.08 0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 8 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.27 0.00 0.06 9 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.27 0.00 0.06 10 1 0.29 0.16 0.04 0.22 -0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 -0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 12 1 0.29 -0.16 -0.04 0.22 0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 -0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 14 1 -0.29 -0.16 0.04 -0.22 0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 -0.04 -0.22 -0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 16 17 18 A A A Frequencies -- 989.4071 1013.0561 1020.1811 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2425 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 8 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 0.01 0.00 10 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 11 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 12 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 14 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 19 20 21 A A A Frequencies -- 1037.4169 1040.7542 1080.0397 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1736 42.6354 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 7 1 0.11 0.25 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.43 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.42 0.00 -0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 11 1 -0.11 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 13 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 14 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.3051 1284.8485 1286.6860 Red. masses -- 1.3311 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2352 0.8672 0.2276 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 9 1 -0.28 0.00 -0.04 0.00 0.56 0.00 0.06 0.00 -0.18 10 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 11 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 12 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 14 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 15 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9510 1305.2615 1447.7176 Red. masses -- 2.0194 1.2586 1.3209 Frc consts -- 1.9921 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 11 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 13 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1372 1542.4925 1556.7196 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 3 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 4 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.20 -0.31 0.03 0.16 0.34 0.02 0.16 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 11 1 -0.03 0.19 0.31 0.03 -0.16 -0.34 -0.02 0.16 0.33 12 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 13 1 0.03 -0.20 0.31 0.03 -0.16 0.34 0.02 -0.16 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 16 1 0.03 0.19 -0.31 0.03 0.16 -0.34 -0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.2149 1639.2727 3134.9574 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 10 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 11 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3138.1626 3147.7831 3151.7579 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2989 6.1780 6.2127 IR Inten -- 33.3450 0.0000 10.7342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 10 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 11 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3157.2568 3162.8870 3226.1097 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2455 6.8468 IR Inten -- 31.5534 5.2557 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.31 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.33 0.19 14 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2043 3237.4239 3241.1984 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2070 14.5847 48.4604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 12 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 14 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 406.27362 505.93031 791.43282 X 1.00000 0.00000 -0.00014 Y 0.00000 1.00000 0.00000 Z 0.00014 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17120 0.10944 Rotational constants (GHZ): 4.44218 3.56717 2.28035 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.4 (Joules/Mol) 88.32275 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.04 376.54 488.19 553.77 577.80 (Kelvin) 581.22 628.94 1075.46 1107.04 1126.83 1196.62 1244.41 1382.20 1412.75 1423.53 1457.56 1467.81 1492.61 1497.41 1553.93 1555.75 1848.61 1851.25 1861.70 1877.98 2082.94 2100.81 2219.30 2239.77 2266.38 2358.54 4510.50 4515.11 4528.95 4534.67 4542.58 4550.68 4641.65 4643.22 4657.93 4663.36 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431751 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.556 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611651D-51 -51.213496 -117.923433 Total V=0 0.336864D+14 13.527455 31.148116 Vib (Bot) 0.144943D-63 -63.838802 -146.994273 Vib (Bot) 1 0.150173D+01 0.176592 0.406618 Vib (Bot) 2 0.741548D+00 -0.129861 -0.299016 Vib (Bot) 3 0.547481D+00 -0.261631 -0.602427 Vib (Bot) 4 0.468143D+00 -0.329622 -0.758982 Vib (Bot) 5 0.443306D+00 -0.353296 -0.813495 Vib (Bot) 6 0.439930D+00 -0.356616 -0.821139 Vib (Bot) 7 0.396366D+00 -0.401904 -0.925417 Vib (V=0) 0.798269D+01 0.902149 2.077275 Vib (V=0) 1 0.208278D+01 0.318643 0.733704 Vib (V=0) 2 0.139437D+01 0.144377 0.332441 Vib (V=0) 3 0.124144D+01 0.093926 0.216273 Vib (V=0) 4 0.118495D+01 0.073700 0.169701 Vib (V=0) 5 0.116822D+01 0.067525 0.155483 Vib (V=0) 6 0.116599D+01 0.066694 0.153568 Vib (V=0) 7 0.113805D+01 0.056161 0.129315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144380D+06 5.159508 11.880206 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005184 0.000000817 -0.000003254 2 6 0.000007763 0.000000080 0.000008561 3 6 0.000005149 -0.000000803 -0.000003205 4 6 -0.000005168 -0.000000875 -0.000003154 5 6 -0.000007802 -0.000000046 0.000008513 6 6 -0.000005081 0.000001009 -0.000003158 7 1 0.000000006 -0.000006254 -0.000003152 8 1 -0.000001654 -0.000000012 -0.000008889 9 1 0.000001684 -0.000000016 -0.000008858 10 1 -0.000000997 -0.000000612 0.000006503 11 1 -0.000000028 -0.000006245 -0.000003140 12 1 0.000000967 -0.000000625 0.000006528 13 1 0.000000047 0.000006185 -0.000003128 14 1 0.000000947 0.000000616 0.000006453 15 1 -0.000001014 0.000000597 0.000006476 16 1 -0.000000002 0.000006185 -0.000003095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008889 RMS 0.000004443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009028 RMS 0.000002855 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03040 0.00182 0.00541 0.00707 0.00940 Eigenvalues --- 0.01007 0.01247 0.01525 0.02172 0.02422 Eigenvalues --- 0.02452 0.02539 0.02634 0.02653 0.02870 Eigenvalues --- 0.04081 0.04515 0.05136 0.05194 0.05267 Eigenvalues --- 0.05758 0.05827 0.06285 0.06347 0.09648 Eigenvalues --- 0.12037 0.12238 0.16240 0.30647 0.31628 Eigenvalues --- 0.34586 0.34923 0.35772 0.35989 0.35995 Eigenvalues --- 0.36080 0.36110 0.36370 0.37293 0.39964 Eigenvalues --- 0.42965 0.51423 Eigenvectors required to have negative eigenvalues: R2 R7 D16 D34 D53 1 -0.51635 0.51635 0.15726 0.15726 -0.15726 D44 D6 D24 D50 D40 1 -0.15726 -0.11624 -0.11624 0.11624 0.11624 Angle between quadratic step and forces= 68.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005435 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 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R2 4.16989 0.00001 0.00000 0.00034 0.00034 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16989 0.00001 0.00000 0.00034 0.00034 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R11 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20638 0.00000 0.00000 0.00015 0.00015 4.20653 R18 4.20638 0.00000 0.00000 0.00015 0.00015 4.20653 A1 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A24 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A26 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A31 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A32 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A33 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31777 0.00000 0.00000 -0.00005 -0.00005 0.31772 D5 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D6 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09412 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84580 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D19 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D20 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D21 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D22 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D24 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D27 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D28 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D29 -2.00929 0.00000 0.00000 0.00000 0.00000 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09412 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D34 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84580 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D37 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D38 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D39 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D40 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D41 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D42 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D45 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D46 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D47 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D48 -3.08340 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D49 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D50 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D51 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84584 0.00000 0.00000 0.00005 0.00005 -1.84579 D54 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000169 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-3.423638D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4959 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7242 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.939 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9537 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5091 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4258 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1457 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1457 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4959 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.939 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5091 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4258 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4958 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5091 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9536 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4258 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2703 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1456 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1456 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4958 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5091 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9536 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9391 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7242 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4258 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4909 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4909 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4909 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1897 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2699 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6662 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2066 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.04 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5004 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.985 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.891 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8912 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1238 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0002 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0002 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1242 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7594 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0001 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3868 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1896 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6661 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0401 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2699 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2066 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5003 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9849 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8911 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8911 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1239 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0001 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9849 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0001 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1241 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7593 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3868 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1898 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2698 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.04 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5004 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6662 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2066 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7592 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3869 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1897 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.04 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6661 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2699 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5004 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2065 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0001 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7591 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3869 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) -0.0002 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 5 minutes 36.5 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 10:35:45 2013.