Entering Link 1 = C:\G09W\l1.exe PID= 4536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\CHAIR_TS_631g2_freq.chk ---------------------------------------------------- # freq=modredundant b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------- 1/10=4,18=120,30=1,38=1,57=2/1,3; 2/12=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=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.95053 1.21871 -0.2542 C -1.43166 -0.00001 0.26032 H -1.31214 2.14534 0.19108 H -0.81503 1.29926 -1.33128 H -1.82485 0.00011 1.27744 C -0.95084 -1.21874 -0.25414 H -0.8146 -1.29948 -1.33096 H -1.31238 -2.14518 0.19111 C 0.95051 1.21873 0.2542 C 1.43166 0.00001 -0.26032 H 1.31211 2.14536 -0.19108 H 0.81502 1.29927 1.33129 H 1.82485 0.00014 -1.27744 C 0.95086 -1.21873 0.25414 H 0.81462 -1.29947 1.33096 H 1.31241 -2.14516 -0.19111 The following ModRedundant input section has been read: B 6 14 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4077 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9678 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.4458 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.3743 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0905 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.4075 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.4459 calculate D2E/DX2 analytically ! ! R10 R(4,9) 2.3743 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.9685 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.374 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.4463 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.374 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.4463 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4077 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0898 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0886 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.4075 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0884 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2548 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9216 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 103.6371 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 129.4034 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 92.2617 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 112.4988 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 88.5262 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 86.8501 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 83.2435 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 124.4479 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 44.1117 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 117.6499 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 119.9533 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 117.6572 calculate D2E/DX2 analytically ! ! A15 A(2,6,7) 117.9432 calculate D2E/DX2 analytically ! ! A16 A(2,6,8) 118.2618 calculate D2E/DX2 analytically ! ! A17 A(2,6,14) 103.6293 calculate D2E/DX2 analytically ! ! A18 A(2,6,15) 92.2604 calculate D2E/DX2 analytically ! ! A19 A(2,6,16) 129.3845 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 112.5037 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 124.4006 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 83.2001 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 86.8473 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 88.5363 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 44.103 calculate D2E/DX2 analytically ! ! A26 A(1,9,10) 103.6371 calculate D2E/DX2 analytically ! ! A27 A(3,9,4) 44.1116 calculate D2E/DX2 analytically ! ! A28 A(3,9,10) 129.4034 calculate D2E/DX2 analytically ! ! A29 A(3,9,11) 88.526 calculate D2E/DX2 analytically ! ! A30 A(3,9,12) 83.2437 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 92.2616 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 86.8499 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 124.448 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 118.2548 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 117.9216 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 112.4989 calculate D2E/DX2 analytically ! ! A37 A(9,10,13) 117.6498 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 119.9534 calculate D2E/DX2 analytically ! ! A39 A(13,10,14) 117.657 calculate D2E/DX2 analytically ! ! A40 A(6,14,10) 103.6292 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 44.1031 calculate D2E/DX2 analytically ! ! A42 A(7,14,10) 92.2604 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 124.4007 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 86.8475 calculate D2E/DX2 analytically ! ! A45 A(8,14,10) 129.3845 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 83.2 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 88.5365 calculate D2E/DX2 analytically ! ! A48 A(10,14,15) 117.9431 calculate D2E/DX2 analytically ! ! A49 A(10,14,16) 118.2618 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 112.5036 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -22.5659 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -177.6203 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -163.5046 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 41.441 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 89.8628 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -65.1916 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,5) 91.2446 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) -63.8098 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) 65.0726 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,6) -89.9818 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) 54.0282 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,7) -41.3998 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,8) 177.6091 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,14) 65.178 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,15) 89.9743 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,16) 63.7923 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,7) 163.5475 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,8) 22.5565 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,14) -89.8746 calculate D2E/DX2 analytically ! ! D20 D(5,2,6,15) -65.0783 calculate D2E/DX2 analytically ! ! D21 D(5,2,6,16) -91.2603 calculate D2E/DX2 analytically ! ! D22 D(2,6,14,10) -54.0134 calculate D2E/DX2 analytically ! ! D23 D(1,9,10,13) 89.8628 calculate D2E/DX2 analytically ! ! D24 D(1,9,10,14) -65.1915 calculate D2E/DX2 analytically ! ! D25 D(3,9,10,13) 91.2445 calculate D2E/DX2 analytically ! ! D26 D(3,9,10,14) -63.8098 calculate D2E/DX2 analytically ! ! D27 D(4,9,10,13) 65.0726 calculate D2E/DX2 analytically ! ! D28 D(4,9,10,14) -89.9817 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) -22.5657 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) -177.6199 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,13) -163.5045 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,14) 41.4412 calculate D2E/DX2 analytically ! ! D33 D(9,10,14,6) 65.1779 calculate D2E/DX2 analytically ! ! D34 D(9,10,14,7) 89.9742 calculate D2E/DX2 analytically ! ! D35 D(9,10,14,8) 63.7922 calculate D2E/DX2 analytically ! ! D36 D(9,10,14,15) -41.4 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,16) 177.6092 calculate D2E/DX2 analytically ! ! D38 D(13,10,14,6) -89.8746 calculate D2E/DX2 analytically ! ! D39 D(13,10,14,7) -65.0783 calculate D2E/DX2 analytically ! ! D40 D(13,10,14,8) -91.2603 calculate D2E/DX2 analytically ! ! D41 D(13,10,14,15) 163.5476 calculate D2E/DX2 analytically ! ! D42 D(13,10,14,16) 22.5567 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950528 1.218712 -0.254195 2 6 0 -1.431661 -0.000009 0.260316 3 1 0 -1.312141 2.145339 0.191081 4 1 0 -0.815033 1.299258 -1.331284 5 1 0 -1.824849 0.000112 1.277444 6 6 0 -0.950841 -1.218742 -0.254138 7 1 0 -0.814603 -1.299477 -1.330964 8 1 0 -1.312379 -2.145182 0.191106 9 6 0 0.950511 1.218726 0.254195 10 6 0 1.431661 0.000012 -0.260315 11 1 0 1.312107 2.145357 -0.191084 12 1 0 0.815017 1.299271 1.331285 13 1 0 1.824848 0.000138 -1.277444 14 6 0 0.950858 -1.218730 0.254137 15 1 0 0.814622 -1.299468 1.330963 16 1 0 1.312412 -2.145163 -0.191106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407655 0.000000 3 H 1.089804 2.149790 0.000000 4 H 1.088562 2.145114 1.811233 0.000000 5 H 2.143675 1.090480 2.458669 3.084310 0.000000 6 C 2.437454 1.407537 3.412594 2.742082 2.143651 7 H 2.742113 2.145122 3.798805 2.598735 3.084367 8 H 3.412479 2.149601 4.290521 3.798578 2.458667 9 C 1.967844 2.675836 2.445851 2.374316 3.199169 10 C 2.675835 2.910270 3.512070 2.807606 3.601328 11 H 2.445848 3.512068 2.651929 2.557472 4.074205 12 H 2.374318 2.807608 2.557479 3.121912 2.942721 13 H 3.199168 3.601327 4.074206 2.942717 4.455080 14 C 3.132857 2.676138 4.054886 3.460086 3.199575 15 H 3.459727 2.807252 4.205847 4.061614 2.942546 16 H 4.054693 3.512179 5.044081 4.205956 4.074463 6 7 8 9 10 6 C 0.000000 7 H 1.088409 0.000000 8 H 1.089607 1.810993 0.000000 9 C 3.132857 3.459726 4.054692 0.000000 10 C 2.676138 2.807252 3.512178 1.407654 0.000000 11 H 4.054882 4.205842 5.044078 1.089803 2.149789 12 H 3.460088 4.061616 4.205957 1.088563 2.145114 13 H 3.199574 2.942544 4.074461 2.143674 1.090480 14 C 1.968452 2.374009 2.446329 2.437456 1.407538 15 H 2.374010 3.120934 2.557076 2.742115 2.145123 16 H 2.446333 2.557079 2.652473 3.412479 2.149601 11 12 13 14 15 11 H 0.000000 12 H 1.811234 0.000000 13 H 2.458668 3.084311 0.000000 14 C 3.412595 2.742085 2.143651 0.000000 15 H 3.798807 2.598739 3.084367 1.088409 0.000000 16 H 4.290520 3.798579 2.458666 1.089606 1.810991 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 -0.950525 1.218715 -0.254195 2 6 0 -1.431661 -0.000005 0.260316 3 1 0 -1.312135 2.145343 0.191081 4 1 0 -0.815029 1.299260 -1.331284 5 1 0 -1.824849 0.000117 1.277444 6 6 0 -0.950844 -1.218739 -0.254138 7 1 0 -0.814607 -1.299475 -1.330964 8 1 0 -1.312385 -2.145178 0.191106 9 6 0 0.950514 1.218723 0.254195 10 6 0 1.431661 0.000008 -0.260315 11 1 0 1.312113 2.145353 -0.191084 12 1 0 0.815021 1.299269 1.331285 13 1 0 1.824848 0.000133 -1.277444 14 6 0 0.950855 -1.218733 0.254137 15 1 0 0.814618 -1.299470 1.330963 16 1 0 1.312406 -2.145167 -0.191106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146795 4.0686956 2.4583495 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6029710913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556982434 A.U. after 12 cycles Convg = 0.7377D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.77D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.14D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.03D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18654 -10.18651 -10.18649 -10.16939 Alpha occ. eigenvalues -- -10.16939 -0.80647 -0.74816 -0.69935 -0.62962 Alpha occ. eigenvalues -- -0.55614 -0.54152 -0.46977 -0.44897 -0.43215 Alpha occ. eigenvalues -- -0.40018 -0.37184 -0.36419 -0.35740 -0.34744 Alpha occ. eigenvalues -- -0.33444 -0.26410 -0.19348 Alpha virt. eigenvalues -- -0.01121 0.06339 0.10952 0.11185 0.13047 Alpha virt. eigenvalues -- 0.14645 0.15204 0.15426 0.18923 0.19158 Alpha virt. eigenvalues -- 0.19796 0.19926 0.22325 0.30422 0.31674 Alpha virt. eigenvalues -- 0.35226 0.35276 0.50248 0.51123 0.51637 Alpha virt. eigenvalues -- 0.52401 0.57509 0.57629 0.60941 0.62545 Alpha virt. eigenvalues -- 0.63442 0.64919 0.66896 0.74311 0.74733 Alpha virt. eigenvalues -- 0.79545 0.80640 0.81043 0.83897 0.85967 Alpha virt. eigenvalues -- 0.86129 0.87837 0.90599 0.93796 0.94187 Alpha virt. eigenvalues -- 0.94262 0.96071 0.97659 1.04811 1.16493 Alpha virt. eigenvalues -- 1.17961 1.22231 1.24458 1.37503 1.39596 Alpha virt. eigenvalues -- 1.40525 1.52937 1.56327 1.58496 1.71506 Alpha virt. eigenvalues -- 1.73401 1.74581 1.80038 1.80950 1.89220 Alpha virt. eigenvalues -- 1.95356 2.01568 2.04023 2.08506 2.08570 Alpha virt. eigenvalues -- 2.09162 2.24250 2.24533 2.26399 2.27449 Alpha virt. eigenvalues -- 2.28699 2.29590 2.30961 2.47280 2.51679 Alpha virt. eigenvalues -- 2.58630 2.59375 2.76178 2.79150 2.81311 Alpha virt. eigenvalues -- 2.84707 4.14460 4.25318 4.26633 4.42168 Alpha virt. eigenvalues -- 4.42265 4.50730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091927 0.552676 0.359571 0.375397 -0.053275 -0.047562 2 C 0.552676 4.831595 -0.028094 -0.033120 0.377848 0.552980 3 H 0.359571 -0.028094 0.577343 -0.041724 -0.007264 0.005475 4 H 0.375397 -0.033120 -0.041724 0.575632 0.005621 -0.008065 5 H -0.053275 0.377848 -0.007264 0.005621 0.616885 -0.053258 6 C -0.047562 0.552980 0.005475 -0.008065 -0.053258 5.091922 7 H -0.008063 -0.033107 -0.000122 0.004817 0.005621 0.375426 8 H 0.005476 -0.028097 -0.000204 -0.000122 -0.007265 0.359592 9 C 0.148931 -0.040015 -0.009383 -0.023384 -0.001116 -0.021625 10 C -0.040015 -0.055145 0.002169 -0.007653 -0.000542 -0.039999 11 H -0.009383 0.002169 -0.000786 -0.002081 -0.000048 0.000564 12 H -0.023384 -0.007653 -0.002081 0.002405 0.001517 -0.000151 13 H -0.001116 -0.000542 -0.000048 0.001517 0.000026 -0.001119 14 C -0.021625 -0.039999 0.000564 -0.000151 -0.001119 0.148568 15 H -0.000151 -0.007658 -0.000044 0.000066 0.001517 -0.023381 16 H 0.000564 0.002167 -0.000002 -0.000044 -0.000048 -0.009340 7 8 9 10 11 12 1 C -0.008063 0.005476 0.148931 -0.040015 -0.009383 -0.023384 2 C -0.033107 -0.028097 -0.040015 -0.055145 0.002169 -0.007653 3 H -0.000122 -0.000204 -0.009383 0.002169 -0.000786 -0.002081 4 H 0.004817 -0.000122 -0.023384 -0.007653 -0.002081 0.002405 5 H 0.005621 -0.007265 -0.001116 -0.000542 -0.000048 0.001517 6 C 0.375426 0.359592 -0.021625 -0.039999 0.000564 -0.000151 7 H 0.575574 -0.041750 -0.000151 -0.007658 -0.000044 0.000066 8 H -0.041750 0.577291 0.000564 0.002167 -0.000002 -0.000044 9 C -0.000151 0.000564 5.091927 0.552677 0.359571 0.375397 10 C -0.007658 0.002167 0.552677 4.831594 -0.028094 -0.033120 11 H -0.000044 -0.000002 0.359571 -0.028094 0.577343 -0.041723 12 H 0.000066 -0.000044 0.375397 -0.033120 -0.041723 0.575632 13 H 0.001517 -0.000048 -0.053275 0.377848 -0.007264 0.005621 14 C -0.023381 -0.009341 -0.047562 0.552979 0.005475 -0.008065 15 H 0.002406 -0.002083 -0.008063 -0.033107 -0.000122 0.004817 16 H -0.002083 -0.000784 0.005476 -0.028097 -0.000204 -0.000122 13 14 15 16 1 C -0.001116 -0.021625 -0.000151 0.000564 2 C -0.000542 -0.039999 -0.007658 0.002167 3 H -0.000048 0.000564 -0.000044 -0.000002 4 H 0.001517 -0.000151 0.000066 -0.000044 5 H 0.000026 -0.001119 0.001517 -0.000048 6 C -0.001119 0.148568 -0.023381 -0.009340 7 H 0.001517 -0.023381 0.002406 -0.002083 8 H -0.000048 -0.009341 -0.002083 -0.000784 9 C -0.053275 -0.047562 -0.008063 0.005476 10 C 0.377848 0.552979 -0.033107 -0.028097 11 H -0.007264 0.005475 -0.000122 -0.000204 12 H 0.005621 -0.008065 0.004817 -0.000122 13 H 0.616886 -0.053259 0.005621 -0.007265 14 C -0.053259 5.091923 0.375426 0.359592 15 H 0.005621 0.375426 0.575575 -0.041750 16 H -0.007265 0.359592 -0.041750 0.577290 Mulliken atomic charges: 1 1 C -0.329969 2 C -0.046005 3 H 0.144630 4 H 0.150889 5 H 0.114901 6 C -0.330026 7 H 0.150930 8 H 0.144649 9 C -0.329969 10 C -0.046004 11 H 0.144630 12 H 0.150889 13 H 0.114901 14 C -0.330026 15 H 0.150930 16 H 0.144649 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034450 2 C 0.068897 6 C -0.034446 9 C -0.034450 10 C 0.068897 14 C -0.034447 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126210 2 C -0.199405 3 H -0.001766 4 H -0.029353 5 H 0.009221 6 C 0.126018 7 H -0.029273 8 H -0.001652 9 C 0.126210 10 C -0.199403 11 H -0.001766 12 H -0.029353 13 H 0.009220 14 C 0.126018 15 H -0.029274 16 H -0.001652 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095091 2 C -0.190184 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.095093 7 H 0.000000 8 H 0.000000 9 C 0.095091 10 C -0.190183 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.095092 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.2073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3829 YY= -35.5145 ZZ= -36.3864 XY= 0.0000 XZ= -1.6703 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2884 YY= 2.5801 ZZ= 1.7082 XY= 0.0000 XZ= -1.6703 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0059 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0010 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0008 YYZ= 0.0000 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.1582 YYYY= -319.8081 ZZZZ= -91.2816 XXXY= -0.0003 XXXZ= -10.2318 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -1.4077 ZZZY= 0.0000 XXYY= -111.4166 XXZZ= -73.1319 YYZZ= -70.6337 XXYZ= 0.0000 YYXZ= -3.3116 ZZXY= 0.0000 N-N= 2.306029710913D+02 E-N=-1.003341638232D+03 KE= 2.321956395302D+02 Exact polarizability: 72.883 0.000 75.900 -6.017 0.000 53.218 Approx polarizability: 136.599 0.000 119.596 -14.510 0.000 78.951 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.8560 0.0006 0.0006 0.0007 20.9593 27.0888 Low frequencies --- 39.9958 194.1350 267.3567 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.8560 194.1346 267.3224 Red. masses -- 10.4690 2.1435 7.9637 Frc consts -- 1.9750 0.0476 0.3353 IR Inten -- 0.0791 0.8620 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 3 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 4 1 -0.11 0.03 -0.01 -0.17 0.20 0.14 0.14 0.04 0.04 5 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 6 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 7 1 0.11 0.03 0.01 0.17 0.20 -0.14 0.14 -0.04 0.04 8 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 9 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 10 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 11 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 12 1 0.11 0.03 0.01 0.17 0.20 -0.14 -0.14 0.04 -0.04 13 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 14 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 15 1 -0.11 0.03 -0.01 -0.17 0.20 0.14 -0.14 -0.04 -0.04 16 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 4 5 6 A A A Frequencies -- 375.4116 387.5715 439.0085 Red. masses -- 1.9534 4.2961 1.7807 Frc consts -- 0.1622 0.3802 0.2022 IR Inten -- 3.2689 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 -0.01 0.09 0.06 2 6 0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 -0.11 3 1 0.03 0.02 -0.18 -0.14 0.14 0.06 -0.07 -0.03 0.27 4 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 -0.03 0.34 0.08 5 1 0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 -0.16 6 6 -0.04 0.06 -0.06 0.19 0.17 0.04 -0.01 -0.09 0.06 7 1 -0.16 0.26 -0.09 0.26 0.24 0.05 -0.03 -0.34 0.08 8 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 -0.07 0.04 0.27 9 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 0.01 0.09 -0.06 10 6 0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 0.11 11 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 0.07 -0.03 -0.27 12 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 0.03 0.34 -0.08 13 1 0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 0.16 14 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 0.01 -0.09 -0.06 15 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 0.03 -0.34 -0.08 16 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 0.07 0.04 -0.27 7 8 9 A A A Frequencies -- 486.5225 518.1447 779.6786 Red. masses -- 1.5342 2.7499 1.3926 Frc consts -- 0.2140 0.4350 0.4988 IR Inten -- 1.2227 0.0000 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 2 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 3 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 4 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 5 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 6 6 -0.05 -0.06 -0.01 -0.04 -0.06 -0.08 0.00 0.03 -0.02 7 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 8 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 9 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 10 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 11 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 12 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 13 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 14 6 -0.05 0.06 -0.01 0.04 -0.06 0.08 0.00 0.03 0.02 15 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 16 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 10 11 12 A A A Frequencies -- 791.0933 827.7119 881.8935 Red. masses -- 1.7484 1.1727 1.1204 Frc consts -- 0.6447 0.4734 0.5134 IR Inten -- 167.7858 0.0088 30.3834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 2 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 3 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 4 1 0.11 -0.03 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 5 1 -0.40 0.00 -0.19 0.00 -0.07 0.00 0.00 -0.16 0.00 6 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 7 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 8 1 -0.33 0.02 -0.11 0.19 0.12 0.27 0.40 0.00 0.22 9 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 10 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 11 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 12 1 0.11 0.03 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 13 1 -0.40 0.00 -0.19 0.00 0.07 0.00 0.00 -0.16 0.00 14 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 15 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 16 1 -0.33 -0.02 -0.11 0.19 -0.12 0.27 -0.40 0.00 -0.22 13 14 15 A A A Frequencies -- 939.9245 988.3135 989.4340 Red. masses -- 1.2576 1.6849 1.1774 Frc consts -- 0.6546 0.9696 0.6791 IR Inten -- 1.0913 0.0002 18.9814 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.03 0.10 0.03 0.01 -0.04 -0.03 2 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 0.03 0.00 0.05 3 1 -0.19 -0.19 0.16 -0.25 0.14 -0.27 0.19 -0.07 0.18 4 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 -0.24 0.07 -0.05 5 1 0.00 0.19 0.00 0.33 0.00 0.16 -0.43 0.00 -0.14 6 6 -0.01 0.00 0.07 0.03 -0.10 0.03 0.01 0.04 -0.03 7 1 0.20 0.29 0.08 -0.06 0.10 -0.01 -0.25 -0.07 -0.05 8 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 0.20 0.07 0.18 9 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 0.01 0.04 -0.03 10 6 0.00 -0.03 0.00 0.09 0.00 0.01 0.03 0.00 0.05 11 1 0.19 -0.19 -0.16 0.25 0.14 0.27 0.19 0.07 0.18 12 1 0.20 0.29 0.08 0.06 -0.10 0.01 -0.24 -0.07 -0.05 13 1 0.00 0.19 0.00 -0.33 0.00 -0.16 -0.43 0.00 -0.14 14 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 0.01 -0.04 -0.03 15 1 -0.20 0.29 -0.08 0.06 0.10 0.01 -0.25 0.07 -0.05 16 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 0.20 -0.07 0.18 16 17 18 A A A Frequencies -- 1001.5830 1036.3220 1052.8023 Red. masses -- 1.0375 1.6542 1.2837 Frc consts -- 0.6132 1.0467 0.8383 IR Inten -- 0.0000 0.2461 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 3 1 0.26 0.16 -0.07 -0.33 -0.30 0.12 0.37 0.25 -0.05 4 1 -0.24 -0.23 -0.03 -0.07 0.04 0.01 0.19 -0.01 0.02 5 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 6 6 0.01 0.01 -0.02 0.03 0.11 0.01 -0.02 -0.07 -0.01 7 1 0.24 -0.23 0.03 -0.08 -0.03 0.01 0.18 0.02 0.01 8 1 -0.26 0.16 0.07 -0.33 0.30 0.12 0.38 -0.25 -0.05 9 6 -0.01 -0.01 0.02 0.03 0.11 0.01 0.02 0.07 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 11 1 0.26 -0.16 -0.07 -0.33 0.30 0.12 -0.37 0.25 0.05 12 1 -0.24 0.23 -0.03 -0.07 -0.04 0.01 -0.19 -0.01 -0.02 13 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 14 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 15 1 0.24 0.23 0.03 -0.08 0.03 0.01 -0.18 0.02 -0.01 16 1 -0.26 -0.16 0.07 -0.33 -0.30 0.12 -0.38 -0.25 0.05 19 20 21 A A A Frequencies -- 1055.3594 1126.4580 1126.9332 Red. masses -- 1.0490 1.2298 1.2092 Frc consts -- 0.6884 0.9195 0.9048 IR Inten -- 1.4547 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 3 1 0.20 0.10 -0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 4 1 -0.40 -0.12 -0.09 -0.33 -0.06 -0.04 0.44 -0.02 0.12 5 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 6 6 0.01 0.01 0.02 -0.06 0.02 -0.02 -0.03 0.03 0.04 7 1 0.41 -0.12 0.09 0.33 -0.06 0.04 0.43 0.02 0.12 8 1 -0.19 0.09 0.02 0.34 -0.08 0.09 -0.07 0.04 0.01 9 6 0.01 0.01 0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 10 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 11 1 -0.20 0.10 0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 12 1 0.40 -0.12 0.09 -0.33 0.06 -0.04 -0.44 -0.02 -0.12 13 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 14 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.04 15 1 -0.41 -0.12 -0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 16 1 0.19 0.09 -0.02 0.34 0.08 0.09 0.07 0.04 -0.01 22 23 24 A A A Frequencies -- 1160.2482 1259.6756 1271.6069 Red. masses -- 1.3819 1.4103 1.8654 Frc consts -- 1.0961 1.3185 1.7772 IR Inten -- 0.5048 1.4956 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 3 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 4 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.03 5 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 6 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 7 1 -0.40 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.03 8 1 -0.17 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 9 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 10 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 11 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 12 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.03 13 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 14 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 15 1 -0.40 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.03 16 1 -0.17 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 25 26 27 A A A Frequencies -- 1296.8417 1301.5282 1439.2606 Red. masses -- 1.2892 2.0196 1.4087 Frc consts -- 1.2774 2.0156 1.7192 IR Inten -- 0.0001 1.7034 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 2 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 3 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 4 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 5 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 6 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 7 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 8 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 9 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 10 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 11 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 12 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 13 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 14 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 15 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 16 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 28 29 30 A A A Frequencies -- 1472.2861 1549.2256 1550.2064 Red. masses -- 1.2274 1.2597 1.2368 Frc consts -- 1.5675 1.7814 1.7512 IR Inten -- 0.0000 7.3478 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.06 -0.04 -0.01 -0.06 0.03 2 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 3 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.15 -0.33 4 1 -0.10 0.26 0.01 0.09 -0.32 -0.05 -0.09 0.32 0.05 5 1 0.00 0.26 0.00 -0.01 0.00 0.04 0.02 0.00 -0.03 6 6 -0.01 0.00 -0.02 0.01 -0.06 -0.04 -0.01 0.06 0.04 7 1 0.10 0.27 -0.02 0.09 0.32 -0.05 -0.09 -0.32 0.05 8 1 -0.06 0.19 0.30 -0.07 0.15 0.32 0.05 -0.15 -0.33 9 6 0.01 0.00 0.02 0.01 -0.06 -0.04 0.01 -0.06 -0.03 10 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 11 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 12 1 -0.10 -0.26 0.01 0.09 0.32 -0.05 0.09 0.31 -0.05 13 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 0.00 0.03 14 6 -0.01 0.00 -0.02 0.01 0.06 -0.04 0.01 0.06 -0.04 15 1 0.10 -0.27 -0.02 0.09 -0.32 -0.05 0.09 -0.32 -0.05 16 1 -0.06 -0.19 0.30 -0.07 -0.15 0.32 -0.05 -0.15 0.33 31 32 33 A A A Frequencies -- 1555.7232 1609.1251 3128.7452 Red. masses -- 1.6147 2.9369 1.0583 Frc consts -- 2.3025 4.4805 6.1039 IR Inten -- 0.0023 0.0000 5.6664 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.03 0.03 0.13 -0.03 -0.01 0.04 -0.02 2 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 -0.01 3 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.16 -0.41 -0.21 4 1 -0.11 0.34 0.04 0.04 -0.31 -0.07 -0.07 -0.02 0.44 5 1 0.00 -0.22 0.00 0.00 0.33 0.00 -0.04 0.00 0.09 6 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.01 0.01 7 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.02 -0.01 -0.16 8 1 0.01 0.07 0.28 0.03 -0.01 -0.22 -0.04 -0.12 0.06 9 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 -0.01 -0.04 -0.02 10 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.01 11 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.16 0.41 -0.21 12 1 0.11 0.34 -0.04 0.04 0.31 -0.07 -0.07 0.02 0.44 13 1 0.00 -0.22 0.00 0.00 -0.33 0.00 -0.04 0.00 0.09 14 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.01 0.01 15 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.02 0.01 -0.16 16 1 -0.01 0.07 -0.28 0.03 0.01 -0.22 -0.04 0.12 0.06 34 35 36 A A A Frequencies -- 3130.6024 3132.7978 3134.3231 Red. masses -- 1.0586 1.0582 1.0596 Frc consts -- 6.1128 6.1188 6.1334 IR Inten -- 19.9948 34.6438 17.7057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.04 -0.02 0.00 0.01 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 3 1 -0.05 0.13 0.07 0.16 -0.41 -0.21 0.02 -0.07 -0.03 4 1 0.02 0.00 -0.10 -0.07 -0.02 0.46 -0.01 0.00 0.02 5 1 0.07 0.00 -0.19 -0.06 0.00 0.16 -0.10 0.00 0.25 6 6 0.01 0.04 0.02 0.00 0.01 0.01 -0.01 -0.04 -0.02 7 1 0.06 -0.02 -0.42 0.02 -0.01 -0.12 -0.07 0.02 0.43 8 1 -0.16 -0.41 0.21 -0.03 -0.07 0.04 0.16 0.40 -0.21 9 6 0.00 0.01 0.00 0.01 0.04 0.02 0.00 0.01 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 11 1 -0.05 -0.13 0.07 -0.16 -0.41 0.21 -0.03 -0.07 0.03 12 1 0.02 0.00 -0.10 0.07 -0.02 -0.46 0.01 0.00 -0.02 13 1 0.07 0.00 -0.19 0.06 0.00 -0.16 0.10 0.00 -0.25 14 6 0.01 -0.04 0.02 0.00 0.01 -0.01 0.01 -0.04 0.02 15 1 0.06 0.02 -0.42 -0.02 -0.01 0.12 0.07 0.02 -0.43 16 1 -0.16 0.41 0.21 0.03 -0.07 -0.04 -0.16 0.40 0.21 37 38 39 A A A Frequencies -- 3144.3274 3145.6468 3197.6131 Red. masses -- 1.0884 1.0857 1.1148 Frc consts -- 6.3401 6.3296 6.7160 IR Inten -- 21.8268 0.0442 10.8211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.02 -0.03 -0.05 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 1 -0.01 0.03 0.02 -0.03 0.07 0.04 -0.14 0.37 0.17 4 1 0.03 0.01 -0.19 0.03 0.01 -0.22 -0.06 -0.03 0.41 5 1 -0.24 0.00 0.60 -0.23 0.00 0.57 -0.01 0.00 0.04 6 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.03 7 1 0.03 -0.01 -0.19 0.04 -0.02 -0.24 0.04 -0.02 -0.25 8 1 -0.01 -0.04 0.02 -0.03 -0.09 0.04 0.09 0.23 -0.11 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.02 -0.03 0.05 10 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 11 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.14 0.37 -0.17 12 1 0.03 -0.01 -0.19 -0.03 0.01 0.22 0.06 -0.03 -0.41 13 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.01 0.00 -0.04 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.03 15 1 0.03 0.01 -0.20 -0.04 -0.02 0.24 -0.04 -0.02 0.25 16 1 -0.01 0.04 0.02 0.03 -0.09 -0.04 -0.09 0.23 0.11 40 41 42 A A A Frequencies -- 3201.2857 3201.6255 3204.3429 Red. masses -- 1.1144 1.1138 1.1123 Frc consts -- 6.7290 6.7264 6.7291 IR Inten -- 0.6328 6.2988 55.2543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.02 -0.03 -0.05 0.01 -0.01 -0.02 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 3 1 0.08 -0.22 -0.10 -0.14 0.37 0.18 -0.07 0.18 0.08 4 1 0.04 0.02 -0.25 -0.06 -0.03 0.45 -0.03 -0.02 0.22 5 1 0.05 0.00 -0.14 -0.02 0.00 0.05 -0.06 0.00 0.15 6 6 -0.02 -0.03 0.05 -0.01 -0.01 0.03 0.02 0.03 -0.05 7 1 0.06 -0.03 -0.40 0.03 -0.02 -0.22 -0.06 0.03 0.44 8 1 0.14 0.36 -0.17 0.07 0.19 -0.09 -0.14 -0.36 0.17 9 6 0.01 0.02 -0.03 0.02 0.03 -0.05 0.01 0.01 -0.02 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 -0.08 -0.22 0.10 -0.14 -0.37 0.18 -0.07 -0.18 0.08 12 1 -0.04 0.02 0.25 -0.06 0.03 0.44 -0.03 0.02 0.22 13 1 -0.05 0.00 0.14 -0.02 0.00 0.05 -0.06 0.00 0.15 14 6 0.02 -0.03 -0.05 -0.01 0.01 0.03 0.02 -0.03 -0.05 15 1 -0.06 -0.03 0.40 0.03 0.02 -0.23 -0.06 -0.03 0.44 16 1 -0.14 0.36 0.17 0.07 -0.19 -0.09 -0.14 0.37 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74958 443.56751 734.12717 X 0.99990 0.00000 -0.01406 Y 0.00000 1.00000 0.00000 Z 0.01406 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19527 0.11798 Rotational constants (GHZ): 4.51468 4.06870 2.45835 1 imaginary frequencies ignored. Zero-point vibrational energy 372951.7 (Joules/Mol) 89.13760 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.32 384.62 540.13 557.63 631.63 (Kelvin) 700.00 745.49 1121.78 1138.21 1190.89 1268.85 1352.34 1421.96 1423.57 1441.05 1491.03 1514.75 1518.42 1620.72 1621.40 1669.34 1812.39 1829.56 1865.86 1872.61 2070.77 2118.29 2228.99 2230.40 2238.34 2315.17 4501.56 4504.23 4507.39 4509.59 4523.98 4525.88 4600.65 4605.93 4606.42 4610.33 Zero-point correction= 0.142050 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113161 Sum of electronic and zero-point Energies= -234.414933 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.294 75.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.368 Vibrational 91.078 17.333 9.762 Vibration 1 0.635 1.848 2.188 Vibration 2 0.672 1.733 1.613 Vibration 3 0.746 1.522 1.058 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.385 0.830 Vibration 6 0.843 1.280 0.693 Vibration 7 0.873 1.210 0.614 Q Log10(Q) Ln(Q) Total Bot 0.890693D-52 -52.050272 -119.850180 Total V=0 0.194074D+14 13.287967 30.596674 Vib (Bot) 0.235953D-64 -64.627175 -148.809570 Vib (Bot) 1 0.102937D+01 0.012572 0.028948 Vib (Bot) 2 0.723936D+00 -0.140300 -0.323052 Vib (Bot) 3 0.483159D+00 -0.315910 -0.727410 Vib (Bot) 4 0.464024D+00 -0.333459 -0.767819 Vib (Bot) 5 0.394087D+00 -0.404408 -0.931184 Vib (Bot) 6 0.341831D+00 -0.466189 -1.073439 Vib (Bot) 7 0.312052D+00 -0.505772 -1.164584 Vib (V=0) 0.514119D+01 0.711063 1.637284 Vib (V=0) 1 0.164438D+01 0.216002 0.497363 Vib (V=0) 2 0.137982D+01 0.139822 0.321953 Vib (V=0) 3 0.119530D+01 0.077477 0.178397 Vib (V=0) 4 0.118214D+01 0.072670 0.167329 Vib (V=0) 5 0.113664D+01 0.055621 0.128072 Vib (V=0) 6 0.110568D+01 0.043629 0.100461 Vib (V=0) 7 0.108939D+01 0.037182 0.085615 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129153D+06 5.111106 11.768756 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034426 -0.000134018 0.000008722 2 6 0.000009986 -0.000023704 -0.000042920 3 1 -0.000001487 0.000035883 0.000032049 4 1 0.000067807 0.000045352 -0.000005476 5 1 0.000054211 -0.000009198 0.000047398 6 6 -0.000031499 0.000264411 0.000011588 7 1 0.000045274 -0.000033196 -0.000103203 8 1 -0.000030657 -0.000145706 0.000094859 9 6 -0.000034896 -0.000134398 -0.000007812 10 6 -0.000010094 -0.000025017 0.000042318 11 1 0.000001905 0.000036420 -0.000032115 12 1 -0.000067875 0.000045443 0.000004938 13 1 -0.000054305 -0.000009109 -0.000047047 14 6 0.000031930 0.000266297 -0.000011242 15 1 -0.000045408 -0.000033190 0.000103277 16 1 0.000030683 -0.000146269 -0.000095333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266297 RMS 0.000079776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139219 RMS 0.000032386 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01961 0.00413 0.00587 0.00590 0.00642 Eigenvalues --- 0.01441 0.01525 0.01737 0.01807 0.01865 Eigenvalues --- 0.02090 0.02361 0.02417 0.02424 0.02627 Eigenvalues --- 0.04099 0.05824 0.06360 0.07188 0.07508 Eigenvalues --- 0.08592 0.08760 0.09071 0.09328 0.10868 Eigenvalues --- 0.10886 0.11469 0.13839 0.25484 0.25629 Eigenvalues --- 0.27674 0.28581 0.28642 0.29573 0.30290 Eigenvalues --- 0.32791 0.33902 0.34590 0.34993 0.38926 Eigenvalues --- 0.45110 0.47059 Eigenvalue 1 is -1.96D-02 should be greater than 0.000000 Eigenvector: R13 R4 R15 R17 R9 1 0.36277 -0.36271 0.23124 0.23124 -0.23105 R5 R6 R10 R14 R16 1 -0.23105 -0.13752 -0.13752 0.13725 0.13725 Angle between quadratic step and forces= 65.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056853 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66008 -0.00005 0.00000 0.00004 0.00004 2.66012 R2 2.05943 0.00004 0.00000 0.00017 0.00017 2.05960 R3 2.05708 0.00002 0.00000 0.00007 0.00007 2.05715 R4 3.71869 -0.00004 0.00000 -0.00163 -0.00163 3.71706 R5 4.62198 -0.00001 0.00000 -0.00180 -0.00180 4.62019 R6 4.48681 -0.00003 0.00000 -0.00173 -0.00173 4.48508 R7 2.06071 0.00002 0.00000 0.00007 0.00007 2.06078 R8 2.65986 -0.00009 0.00000 -0.00033 -0.00033 2.65953 R9 4.62199 -0.00001 0.00000 -0.00180 -0.00180 4.62019 R10 4.48681 -0.00003 0.00000 -0.00172 -0.00172 4.48508 R11 2.05679 0.00009 0.00000 0.00030 0.00030 2.05709 R12 2.05906 0.00014 0.00000 0.00047 0.00047 2.05953 R13 3.71983 -0.00004 0.00000 -0.00039 -0.00039 3.71945 R14 4.48623 0.00000 0.00000 -0.00024 -0.00024 4.48599 R15 4.62290 0.00003 0.00000 -0.00119 -0.00119 4.62171 R16 4.48623 0.00000 0.00000 -0.00024 -0.00024 4.48599 R17 4.62289 0.00003 0.00000 -0.00119 -0.00119 4.62171 R18 2.66008 -0.00005 0.00000 0.00004 0.00004 2.66012 R19 2.05943 0.00004 0.00000 0.00017 0.00017 2.05960 R20 2.05709 0.00002 0.00000 0.00006 0.00006 2.05715 R21 2.06071 0.00002 0.00000 0.00007 0.00007 2.06078 R22 2.65986 -0.00009 0.00000 -0.00033 -0.00033 2.65953 R23 2.05679 0.00009 0.00000 0.00030 0.00030 2.05709 R24 2.05906 0.00014 0.00000 0.00047 0.00047 2.05953 A1 2.06393 -0.00001 0.00000 -0.00022 -0.00022 2.06372 A2 2.05812 0.00004 0.00000 0.00059 0.00059 2.05871 A3 1.80881 -0.00001 0.00000 0.00013 0.00013 1.80893 A4 2.25852 0.00000 0.00000 0.00037 0.00037 2.25889 A5 1.61027 0.00001 0.00000 0.00031 0.00031 1.61058 A6 1.96348 -0.00002 0.00000 -0.00016 -0.00016 1.96331 A7 1.54507 0.00000 0.00000 -0.00012 -0.00012 1.54495 A8 1.51582 -0.00003 0.00000 -0.00077 -0.00077 1.51505 A9 1.45287 -0.00004 0.00000 -0.00069 -0.00069 1.45219 A10 2.17203 0.00000 0.00000 -0.00007 -0.00007 2.17196 A11 0.76989 0.00001 0.00000 0.00032 0.00032 0.77021 A12 2.05338 0.00000 0.00000 -0.00028 -0.00028 2.05310 A13 2.09358 0.00001 0.00000 -0.00002 -0.00002 2.09356 A14 2.05350 -0.00001 0.00000 -0.00032 -0.00032 2.05319 A15 2.05850 0.00003 0.00000 0.00055 0.00055 2.05905 A16 2.06406 0.00000 0.00000 0.00004 0.00004 2.06409 A17 1.80867 0.00000 0.00000 -0.00013 -0.00013 1.80854 A18 1.61025 0.00000 0.00000 -0.00002 -0.00002 1.61023 A19 2.25819 0.00003 0.00000 0.00017 0.00017 2.25836 A20 1.96356 -0.00001 0.00000 -0.00003 -0.00003 1.96353 A21 2.17120 0.00001 0.00000 -0.00001 -0.00001 2.17119 A22 1.45211 -0.00004 0.00000 -0.00045 -0.00045 1.45166 A23 1.51577 -0.00004 0.00000 -0.00095 -0.00095 1.51482 A24 1.54525 -0.00002 0.00000 -0.00065 -0.00065 1.54460 A25 0.76974 0.00004 0.00000 0.00028 0.00028 0.77002 A26 1.80881 -0.00001 0.00000 0.00013 0.00013 1.80893 A27 0.76989 0.00001 0.00000 0.00032 0.00032 0.77021 A28 2.25852 0.00000 0.00000 0.00037 0.00037 2.25889 A29 1.54507 0.00000 0.00000 -0.00012 -0.00012 1.54495 A30 1.45288 -0.00004 0.00000 -0.00069 -0.00069 1.45219 A31 1.61027 0.00001 0.00000 0.00031 0.00031 1.61058 A32 1.51582 -0.00003 0.00000 -0.00076 -0.00076 1.51505 A33 2.17203 0.00000 0.00000 -0.00007 -0.00007 2.17196 A34 2.06394 -0.00001 0.00000 -0.00022 -0.00022 2.06372 A35 2.05812 0.00004 0.00000 0.00059 0.00059 2.05871 A36 1.96348 -0.00002 0.00000 -0.00016 -0.00016 1.96331 A37 2.05338 0.00000 0.00000 -0.00028 -0.00028 2.05310 A38 2.09358 0.00001 0.00000 -0.00002 -0.00002 2.09356 A39 2.05350 -0.00001 0.00000 -0.00032 -0.00032 2.05319 A40 1.80867 0.00000 0.00000 -0.00013 -0.00013 1.80854 A41 0.76974 0.00004 0.00000 0.00028 0.00028 0.77002 A42 1.61025 0.00000 0.00000 -0.00002 -0.00002 1.61023 A43 2.17120 0.00001 0.00000 -0.00001 -0.00001 2.17119 A44 1.51578 -0.00004 0.00000 -0.00096 -0.00096 1.51482 A45 2.25819 0.00003 0.00000 0.00017 0.00017 2.25836 A46 1.45211 -0.00004 0.00000 -0.00045 -0.00045 1.45166 A47 1.54525 -0.00002 0.00000 -0.00065 -0.00065 1.54460 A48 2.05850 0.00003 0.00000 0.00055 0.00055 2.05905 A49 2.06406 0.00000 0.00000 0.00004 0.00004 2.06409 A50 1.96356 -0.00001 0.00000 -0.00003 -0.00003 1.96353 D1 -0.39385 0.00000 0.00000 -0.00128 -0.00128 -0.39513 D2 -3.10006 0.00000 0.00000 0.00034 0.00034 -3.09972 D3 -2.85369 -0.00001 0.00000 -0.00154 -0.00154 -2.85523 D4 0.72328 -0.00001 0.00000 0.00008 0.00008 0.72336 D5 1.56840 -0.00002 0.00000 -0.00164 -0.00164 1.56677 D6 -1.13781 -0.00001 0.00000 -0.00002 -0.00002 -1.13783 D7 1.59252 0.00000 0.00000 -0.00137 -0.00137 1.59115 D8 -1.11369 0.00000 0.00000 0.00025 0.00025 -1.11344 D9 1.13573 -0.00003 0.00000 -0.00199 -0.00199 1.13374 D10 -1.57048 -0.00003 0.00000 -0.00037 -0.00037 -1.57085 D11 0.94297 0.00000 0.00000 -0.00013 -0.00013 0.94284 D12 -0.72256 0.00001 0.00000 -0.00009 -0.00009 -0.72265 D13 3.09986 -0.00002 0.00000 -0.00092 -0.00092 3.09894 D14 1.13757 0.00001 0.00000 0.00001 0.00001 1.13758 D15 1.57035 0.00003 0.00000 0.00017 0.00017 1.57052 D16 1.11339 0.00000 0.00000 -0.00009 -0.00009 1.11330 D17 2.85444 0.00001 0.00000 0.00152 0.00152 2.85596 D18 0.39368 -0.00001 0.00000 0.00069 0.00069 0.39437 D19 -1.56861 0.00001 0.00000 0.00162 0.00162 -1.56699 D20 -1.13583 0.00003 0.00000 0.00178 0.00178 -1.13405 D21 -1.59279 0.00000 0.00000 0.00152 0.00152 -1.59127 D22 -0.94271 0.00000 0.00000 -0.00018 -0.00018 -0.94289 D23 1.56840 -0.00002 0.00000 -0.00163 -0.00163 1.56677 D24 -1.13781 -0.00001 0.00000 -0.00002 -0.00002 -1.13783 D25 1.59252 0.00000 0.00000 -0.00137 -0.00137 1.59115 D26 -1.11369 0.00000 0.00000 0.00025 0.00025 -1.11345 D27 1.13573 -0.00003 0.00000 -0.00199 -0.00199 1.13374 D28 -1.57048 -0.00003 0.00000 -0.00037 -0.00037 -1.57085 D29 -0.39384 0.00000 0.00000 -0.00129 -0.00129 -0.39513 D30 -3.10005 0.00000 0.00000 0.00033 0.00033 -3.09972 D31 -2.85369 -0.00001 0.00000 -0.00154 -0.00154 -2.85523 D32 0.72329 -0.00001 0.00000 0.00008 0.00008 0.72336 D33 1.13757 0.00001 0.00000 0.00001 0.00001 1.13758 D34 1.57035 0.00003 0.00000 0.00018 0.00018 1.57052 D35 1.11338 0.00000 0.00000 -0.00008 -0.00008 1.11330 D36 -0.72257 0.00001 0.00000 -0.00009 -0.00009 -0.72265 D37 3.09987 -0.00002 0.00000 -0.00092 -0.00092 3.09894 D38 -1.56861 0.00001 0.00000 0.00162 0.00162 -1.56699 D39 -1.13583 0.00003 0.00000 0.00178 0.00178 -1.13405 D40 -1.59279 0.00000 0.00000 0.00152 0.00152 -1.59127 D41 2.85444 0.00001 0.00000 0.00152 0.00152 2.85596 D42 0.39369 -0.00001 0.00000 0.00068 0.00068 0.39437 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002722 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-6.862109D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-269|Freq|RB3LYP|6-31G(d)|C6H10|MF2310|11-Mar-2013|0||# f req=modredundant b3lyp/6-31g(d) geom=connectivity||Title Card Required ||0,1|C,-0.950528,1.218712,-0.254195|C,-1.431661,-0.000009,0.260316|H, -1.312141,2.145339,0.191081|H,-0.815033,1.299258,-1.331284|H,-1.824849 ,0.000112,1.277444|C,-0.950841,-1.218742,-0.254138|H,-0.814603,-1.2994 77,-1.330964|H,-1.312379,-2.145182,0.191106|C,0.950511,1.218726,0.2541 95|C,1.431661,0.000012,-0.260315|H,1.312107,2.145357,-0.191084|H,0.815 017,1.299271,1.331285|H,1.824848,0.000138,-1.277444|C,0.950858,-1.2187 3,0.254137|H,0.814622,-1.299468,1.330963|H,1.312412,-2.145163,-0.19110 6||Version=EM64W-G09RevC.01|State=1-A|HF=-234.5569824|RMSD=7.377e-009| 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0.00003068,0.00014627,0.00009533|||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 5 minutes 16.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 16:00:23 2013.