Entering Link 1 = C:\G09W\l1.exe PID= 1740. 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 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB -------------------------------------- # opt=(calcall,ts) freq b3lyp/6-31g(d) -------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1/1,3; 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=-5/1,2,3; 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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4/5=5,16=3/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------ Chair_TS_Opt ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97755 1.20604 -0.25648 H 0.82327 1.27871 -1.31708 H 1.30158 2.12523 0.19935 C 1.4125 -0.00052 0.27763 H 1.80428 -0.00091 1.27961 C 0.9767 -1.20644 -0.25708 H 1.30027 -2.12625 0.1979 H 0.82217 -1.27803 -1.31771 C -0.97675 1.2065 0.25645 H -0.82298 1.27862 1.31721 H -1.30047 2.12597 -0.19914 C -1.41259 0.00021 -0.27765 H -1.80448 -0.00001 -1.27958 C -0.97729 -1.20586 0.25706 H -1.30152 -2.1255 -0.19778 H -0.82285 -1.27735 1.31771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3924 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4574 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.3919 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.4573 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0205 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4573 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3924 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4572 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3923 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3894 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8116 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8999 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.636 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 82.2171 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.997 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.5299 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.1039 calculate D2E/DX2 analytically ! ! A8 A(4,1,9) 101.8536 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 90.5203 calculate D2E/DX2 analytically ! ! A10 A(4,1,11) 127.3253 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 43.5843 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 118.1877 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 120.5077 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.189 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 119.0083 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 118.8811 calculate D2E/DX2 analytically ! ! A17 A(4,6,14) 101.8399 calculate D2E/DX2 analytically ! ! A18 A(4,6,15) 127.3141 calculate D2E/DX2 analytically ! ! A19 A(4,6,16) 90.4774 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8158 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 87.0698 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 85.5562 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 82.2722 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 122.6666 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 43.5851 calculate D2E/DX2 analytically ! ! A26 A(1,9,12) 101.8662 calculate D2E/DX2 analytically ! ! A27 A(2,9,3) 43.5876 calculate D2E/DX2 analytically ! ! A28 A(2,9,10) 122.6716 calculate D2E/DX2 analytically ! ! A29 A(2,9,11) 85.5303 calculate D2E/DX2 analytically ! ! A30 A(2,9,12) 90.5381 calculate D2E/DX2 analytically ! ! A31 A(3,9,10) 82.2484 calculate D2E/DX2 analytically ! ! A32 A(3,9,11) 87.1116 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 127.3394 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.8146 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.8667 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 118.9984 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 118.1934 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 120.4972 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.1909 calculate D2E/DX2 analytically ! ! A40 A(6,14,12) 101.849 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 43.5865 calculate D2E/DX2 analytically ! ! A42 A(7,14,12) 127.3256 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 87.0761 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 82.2753 calculate D2E/DX2 analytically ! ! A45 A(8,14,12) 90.488 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 85.5618 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 122.6703 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 119.0043 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 118.8719 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8177 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4976 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8109 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0676 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.759 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.2466 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.4448 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) -67.1093 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) 92.5822 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -92.4173 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 67.2741 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,12) -54.9339 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) -177.7829 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) 35.7916 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,14) -68.4785 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,15) -67.3485 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,16) -92.6002 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -18.0917 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,8) -164.5171 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,14) 91.2128 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,15) 92.3428 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,16) 67.091 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 55.0108 calculate D2E/DX2 analytically ! ! D23 D(1,9,12,13) -91.2461 calculate D2E/DX2 analytically ! ! D24 D(1,9,12,14) 68.4363 calculate D2E/DX2 analytically ! ! D25 D(2,9,12,13) -67.0988 calculate D2E/DX2 analytically ! ! D26 D(2,9,12,14) 92.5837 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,13) -92.4223 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,14) 67.2602 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 164.4667 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -35.8508 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 18.0884 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 177.7708 calculate D2E/DX2 analytically ! ! D33 D(9,12,14,6) -68.4681 calculate D2E/DX2 analytically ! ! D34 D(9,12,14,7) -67.3368 calculate D2E/DX2 analytically ! ! D35 D(9,12,14,8) -92.5917 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,15) -177.7868 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,16) 35.808 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,6) 91.2148 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,7) 92.3462 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,8) 67.0913 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.1039 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.5091 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 0.977552 1.206036 -0.256484 2 1 0 0.823274 1.278710 -1.317077 3 1 0 1.301583 2.125234 0.199347 4 6 0 1.412502 -0.000521 0.277632 5 1 0 1.804283 -0.000908 1.279612 6 6 0 0.976697 -1.206440 -0.257084 7 1 0 1.300272 -2.126248 0.197904 8 1 0 0.822165 -1.278028 -1.317709 9 6 0 -0.976754 1.206501 0.256448 10 1 0 -0.822975 1.278620 1.317205 11 1 0 -1.300468 2.125973 -0.199137 12 6 0 -1.412593 0.000205 -0.277652 13 1 0 -1.804483 -0.000013 -1.279584 14 6 0 -0.977285 -1.205863 0.257058 15 1 0 -1.301517 -2.125496 -0.197781 16 1 0 -0.822847 -1.277350 1.317708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074216 0.000000 3 H 1.075966 1.801367 0.000000 4 C 1.389331 2.127609 2.130086 0.000000 5 H 2.121271 3.056566 2.437244 1.075851 0.000000 6 C 2.412476 2.706122 3.378451 1.389276 2.121236 7 H 3.378570 3.757184 4.251482 2.130180 2.437456 8 H 2.705719 2.556738 3.756793 2.127354 3.056414 9 C 2.020498 2.391923 2.457265 2.676919 3.199823 10 H 2.392418 3.106377 2.545606 2.777458 2.922514 11 H 2.457427 2.545177 2.632387 3.479869 4.043489 12 C 2.677176 2.777423 3.479947 2.879150 3.573984 13 H 3.200157 2.922609 4.043706 3.574061 4.424102 14 C 3.146803 3.448625 4.036431 2.676631 3.199165 15 H 4.036918 4.166075 5.000255 3.479574 4.042593 16 H 3.447713 4.023089 4.164314 2.776479 2.921056 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074212 1.801429 0.000000 9 C 3.146740 4.036767 3.447748 0.000000 10 H 3.448584 4.165830 4.023146 1.074269 0.000000 11 H 4.036560 5.000287 4.164612 1.076001 1.801472 12 C 2.676775 3.479597 2.776642 1.389377 2.127337 13 H 3.199365 4.042691 2.921311 2.121369 3.056399 14 C 2.020492 2.457209 2.392304 2.412364 2.705620 15 H 2.457324 2.631705 2.546069 3.378461 3.756620 16 H 2.392354 2.546021 3.106684 2.705453 2.555970 11 12 13 14 15 11 H 0.000000 12 C 2.130170 0.000000 13 H 2.437460 1.075846 0.000000 14 C 3.378416 1.389247 2.121226 0.000000 15 H 4.251469 2.130099 2.437407 1.075979 0.000000 16 H 3.756534 2.127233 3.056325 1.074216 1.801439 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 0.977553 1.206035 -0.256484 2 1 0 0.823275 1.278710 -1.317077 3 1 0 1.301584 2.125233 0.199347 4 6 0 1.412502 -0.000522 0.277632 5 1 0 1.804283 -0.000909 1.279612 6 6 0 0.976696 -1.206441 -0.257084 7 1 0 1.300271 -2.126249 0.197904 8 1 0 0.822164 -1.278028 -1.317709 9 6 0 -0.976753 1.206501 0.256448 10 1 0 -0.822974 1.278620 1.317205 11 1 0 -1.300467 2.125974 -0.199137 12 6 0 -1.412593 0.000206 -0.277652 13 1 0 -1.804483 -0.000012 -1.279584 14 6 0 -0.977286 -1.205863 0.257058 15 1 0 -1.301518 -2.125495 -0.197781 16 1 0 -0.822848 -1.277350 1.317708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904942 4.0334597 2.4714870 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 231.7540879837 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=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554473573 A.U. after 13 cycles Convg = 0.4730D-08 -V/T = 2.0088 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= 1.03D+02 7.11D+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= 1.34D+01 7.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.86D-02 7.33D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 2.35D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.17D-08 8.00D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.85D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-14 2.28D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 65.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 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 -- -10.18064 -10.18064 -10.18063 -10.18063 -10.16430 Alpha occ. eigenvalues -- -10.16428 -0.80945 -0.75411 -0.69866 -0.63359 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47458 -0.45425 -0.43562 Alpha occ. eigenvalues -- -0.40537 -0.37427 -0.36275 -0.35924 -0.35145 Alpha occ. eigenvalues -- -0.33795 -0.25144 -0.19863 Alpha virt. eigenvalues -- 0.00313 0.05039 0.11106 0.11488 0.13349 Alpha virt. eigenvalues -- 0.14413 0.15288 0.15851 0.19327 0.19532 Alpha virt. eigenvalues -- 0.20366 0.20555 0.22948 0.31504 0.32009 Alpha virt. eigenvalues -- 0.36211 0.36525 0.50413 0.50721 0.51346 Alpha virt. eigenvalues -- 0.52541 0.57459 0.57524 0.60769 0.63215 Alpha virt. eigenvalues -- 0.63417 0.65704 0.67286 0.73333 0.75326 Alpha virt. eigenvalues -- 0.80032 0.81747 0.82566 0.85334 0.87112 Alpha virt. eigenvalues -- 0.87618 0.88491 0.91305 0.95032 0.95386 Alpha virt. eigenvalues -- 0.96029 0.97172 0.99104 1.07666 1.17181 Alpha virt. eigenvalues -- 1.18930 1.22732 1.23581 1.37996 1.39788 Alpha virt. eigenvalues -- 1.41905 1.54300 1.56231 1.56327 1.73335 Alpha virt. eigenvalues -- 1.74430 1.74775 1.79713 1.81784 1.90164 Alpha virt. eigenvalues -- 1.99381 2.02589 2.04829 2.07418 2.08756 Alpha virt. eigenvalues -- 2.10245 2.24493 2.27055 2.27316 2.27762 Alpha virt. eigenvalues -- 2.30193 2.30991 2.33059 2.50893 2.54259 Alpha virt. eigenvalues -- 2.60293 2.60512 2.77890 2.81344 2.86793 Alpha virt. eigenvalues -- 2.89748 4.17396 4.27042 4.28234 4.41846 Alpha virt. eigenvalues -- 4.42268 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088189 0.377048 0.362205 0.566645 -0.054900 -0.046243 2 H 0.377048 0.571756 -0.042456 -0.033427 0.005994 -0.009267 3 H 0.362205 -0.042456 0.574635 -0.028273 -0.007559 0.005824 4 C 0.566645 -0.033427 -0.028273 4.786325 0.379942 0.566697 5 H -0.054900 0.005994 -0.007559 0.379942 0.617802 -0.054910 6 C -0.046243 -0.009267 0.005824 0.566697 -0.054910 5.088263 7 H 0.005824 -0.000096 -0.000231 -0.028267 -0.007556 0.362194 8 H -0.009271 0.005314 -0.000096 -0.033451 0.005997 0.377045 9 C 0.137395 -0.020635 -0.008693 -0.038318 -0.001117 -0.023388 10 H -0.020623 0.002258 -0.002029 -0.006979 0.001548 -0.000205 11 H -0.008700 -0.002030 -0.000769 0.001938 -0.000045 0.000595 12 C -0.038306 -0.006975 0.001938 -0.052439 -0.000373 -0.038320 13 H -0.001116 0.001547 -0.000045 -0.000375 0.000027 -0.001128 14 C -0.023381 -0.000204 0.000595 -0.038317 -0.001126 0.137318 15 H 0.000595 -0.000044 -0.000002 0.001937 -0.000045 -0.008696 16 H -0.000204 0.000080 -0.000045 -0.006985 0.001553 -0.020634 7 8 9 10 11 12 1 C 0.005824 -0.009271 0.137395 -0.020623 -0.008700 -0.038306 2 H -0.000096 0.005314 -0.020635 0.002258 -0.002030 -0.006975 3 H -0.000231 -0.000096 -0.008693 -0.002029 -0.000769 0.001938 4 C -0.028267 -0.033451 -0.038318 -0.006979 0.001938 -0.052439 5 H -0.007556 0.005997 -0.001117 0.001548 -0.000045 -0.000373 6 C 0.362194 0.377045 -0.023388 -0.000205 0.000595 -0.038320 7 H 0.574619 -0.042448 0.000595 -0.000044 -0.000002 0.001937 8 H -0.042448 0.571773 -0.000204 0.000080 -0.000045 -0.006978 9 C 0.000595 -0.000204 5.088321 0.377040 0.362197 0.566616 10 H -0.000044 0.000080 0.377040 0.571798 -0.042442 -0.033448 11 H -0.000002 -0.000045 0.362197 -0.042442 0.574657 -0.028280 12 C 0.001937 -0.006978 0.566616 -0.033448 -0.028280 4.786416 13 H -0.000045 0.001553 -0.054909 0.005997 -0.007556 0.379945 14 C -0.008696 -0.020624 -0.046248 -0.009275 0.005825 0.566693 15 H -0.000774 -0.002024 0.005826 -0.000096 -0.000231 -0.028273 16 H -0.002024 0.002259 -0.009276 0.005322 -0.000096 -0.033461 13 14 15 16 1 C -0.001116 -0.023381 0.000595 -0.000204 2 H 0.001547 -0.000204 -0.000044 0.000080 3 H -0.000045 0.000595 -0.000002 -0.000045 4 C -0.000375 -0.038317 0.001937 -0.006985 5 H 0.000027 -0.001126 -0.000045 0.001553 6 C -0.001128 0.137318 -0.008696 -0.020634 7 H -0.000045 -0.008696 -0.000774 -0.002024 8 H 0.001553 -0.020624 -0.002024 0.002259 9 C -0.054909 -0.046248 0.005826 -0.009276 10 H 0.005997 -0.009275 -0.000096 0.005322 11 H -0.007556 0.005825 -0.000231 -0.000096 12 C 0.379945 0.566693 -0.028273 -0.033461 13 H 0.617820 -0.054911 -0.007557 0.005999 14 C -0.054911 5.088246 0.362196 0.377047 15 H -0.007557 0.362196 0.574632 -0.042444 16 H 0.005999 0.377047 -0.042444 0.571806 Mulliken atomic charges: 1 1 C -0.335155 2 H 0.151136 3 H 0.145002 4 C -0.036653 5 H 0.114768 6 C -0.335145 7 H 0.145013 8 H 0.151119 9 C -0.335200 10 H 0.151100 11 H 0.144984 12 C -0.036691 13 H 0.114753 14 C -0.335137 15 H 0.145003 16 H 0.151103 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039017 4 C 0.078115 6 C -0.039013 9 C -0.039115 12 C 0.078062 14 C -0.039031 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.104908 2 H -0.022388 3 H 0.001566 4 C -0.176667 5 H 0.008504 6 C 0.104900 7 H 0.001607 8 H -0.022415 9 C 0.105016 10 H -0.022463 11 H 0.001530 12 C -0.176763 13 H 0.008502 14 C 0.105022 15 H 0.001589 16 H -0.022447 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084086 2 H 0.000000 3 H 0.000000 4 C -0.168163 5 H 0.000000 6 C 0.084092 7 H 0.000000 8 H 0.000000 9 C 0.084082 10 H 0.000000 11 H 0.000000 12 C -0.168261 13 H 0.000000 14 C 0.084164 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.6168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0005 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1995 YY= -35.4644 ZZ= -36.1375 XY= 0.0019 XZ= 1.7064 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2657 YY= 2.4694 ZZ= 1.7963 XY= 0.0019 XZ= 1.7064 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0050 ZZZ= 0.0002 XYY= 0.0003 XXY= -0.0020 XXZ= 0.0010 XZZ= -0.0001 YZZ= 0.0022 YYZ= -0.0015 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7374 YYYY= -312.4479 ZZZZ= -90.7509 XXXY= 0.0133 XXXZ= 10.3664 YYYX= 0.0035 YYYZ= -0.0048 ZZZX= 1.5173 ZZZY= -0.0010 XXYY= -110.9326 XXZZ= -72.9777 YYZZ= -69.1450 XXYZ= 0.0003 YYXZ= 3.5245 ZZXY= 0.0002 N-N= 2.317540879837D+02 E-N=-1.005903277023D+03 KE= 2.325124273130D+02 Exact polarizability: 70.012 0.001 75.266 5.139 -0.002 52.275 Approx polarizability: 123.994 0.000 120.972 11.614 -0.004 77.538 Calling FoFJK, ICntrl= 100127 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 -0.005872287 0.002115630 0.004228662 2 1 -0.000676127 0.001014584 -0.009261122 3 1 0.003743040 0.008037461 0.002760613 4 6 0.009006917 0.000021802 -0.004196268 5 1 0.002586663 -0.000001411 0.009825590 6 6 -0.005828395 -0.002138345 0.004221882 7 1 0.003734094 -0.008018972 0.002750730 8 1 -0.000703654 -0.001033531 -0.009262601 9 6 0.005788818 0.002090208 -0.004177919 10 1 0.000712072 0.001044356 0.009222071 11 1 -0.003722691 0.008020953 -0.002750186 12 6 -0.008967840 0.000083796 0.004161281 13 1 -0.002584567 0.000000907 -0.009833051 14 6 0.005804394 -0.002159280 -0.004198287 15 1 -0.003732942 -0.008033450 -0.002751554 16 1 0.000712504 -0.001044708 0.009260159 ------------------------------------------------------------------- Cartesian Forces: Max 0.009833051 RMS 0.005244157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012662300 RMS 0.003462582 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01879 0.00441 0.00597 0.00601 0.00682 Eigenvalues --- 0.01413 0.01467 0.01659 0.01741 0.01866 Eigenvalues --- 0.02005 0.02194 0.02230 0.02262 0.02427 Eigenvalues --- 0.04111 0.05684 0.06678 0.07346 0.07744 Eigenvalues --- 0.08720 0.08822 0.09132 0.09298 0.11266 Eigenvalues --- 0.11504 0.11996 0.13906 0.28118 0.28273 Eigenvalues --- 0.30287 0.31164 0.31407 0.32052 0.32926 Eigenvalues --- 0.35685 0.37415 0.37708 0.38084 0.42267 Eigenvalues --- 0.49315 0.52005 Eigenvectors required to have negative eigenvalues: R4 R13 R6 R8 R14 1 -0.35928 0.35926 -0.22693 -0.22689 0.22683 R16 R17 R15 R5 R7 1 0.22679 0.13751 0.13751 -0.13743 -0.13734 RFO step: Lambda0=4.693824496D-11 Lambda=-4.41470030D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01400521 RMS(Int)= 0.00039093 Iteration 2 RMS(Cart)= 0.00022309 RMS(Int)= 0.00021670 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00793 0.00000 0.02478 0.02479 2.05477 R2 2.03328 0.00669 0.00000 0.02394 0.02401 2.05729 R3 2.62546 0.01260 0.00000 0.02789 0.02789 2.65335 R4 3.81819 -0.00206 0.00000 -0.04124 -0.04141 3.77678 R5 4.52101 0.00095 0.00000 -0.00426 -0.00420 4.51682 R6 4.64386 0.00271 0.00000 0.01546 0.01543 4.65929 R7 4.52008 0.00098 0.00000 -0.00347 -0.00340 4.51668 R8 4.64356 0.00272 0.00000 0.01574 0.01571 4.65927 R9 2.03306 0.01010 0.00000 0.02602 0.02602 2.05908 R10 2.62535 0.01263 0.00000 0.02798 0.02798 2.65333 R11 2.03333 0.00667 0.00000 0.02390 0.02397 2.05730 R12 2.02997 0.00793 0.00000 0.02479 0.02480 2.05477 R13 3.81818 -0.00206 0.00000 -0.04124 -0.04141 3.77677 R14 4.64367 0.00272 0.00000 0.01564 0.01561 4.65927 R15 4.52089 0.00097 0.00000 -0.00411 -0.00404 4.51685 R16 4.64345 0.00272 0.00000 0.01581 0.01578 4.65923 R17 4.52080 0.00097 0.00000 -0.00403 -0.00396 4.51684 R18 2.03007 0.00791 0.00000 0.02470 0.02471 2.05478 R19 2.03335 0.00667 0.00000 0.02389 0.02396 2.05730 R20 2.62554 0.01258 0.00000 0.02782 0.02782 2.65336 R21 2.03306 0.01011 0.00000 0.02603 0.02603 2.05908 R22 2.62530 0.01266 0.00000 0.02803 0.02803 2.65333 R23 2.03330 0.00668 0.00000 0.02392 0.02399 2.05730 R24 2.02997 0.00794 0.00000 0.02479 0.02480 2.05477 A1 1.98639 -0.00096 0.00000 -0.01509 -0.01564 1.97075 A2 2.07519 -0.00022 0.00000 -0.01004 -0.01048 2.06471 A3 2.14040 0.00101 0.00000 0.01698 0.01690 2.15731 A4 1.43496 -0.00100 0.00000 0.00998 0.01010 1.44506 A5 2.07689 0.00103 0.00000 -0.00583 -0.00640 2.07049 A6 1.49278 -0.00021 0.00000 0.01862 0.01863 1.51141 A7 1.52025 -0.00123 0.00000 0.01807 0.01799 1.53824 A8 1.77768 0.00064 0.00000 0.01941 0.01945 1.79713 A9 1.57988 -0.00021 0.00000 0.01882 0.01892 1.59880 A10 2.22225 0.00191 0.00000 0.02129 0.02119 2.24343 A11 0.76069 0.00228 0.00000 0.00449 0.00428 0.76497 A12 2.06276 -0.00006 0.00000 -0.00561 -0.00590 2.05686 A13 2.10326 -0.00007 0.00000 -0.00415 -0.00471 2.09854 A14 2.06279 -0.00005 0.00000 -0.00563 -0.00592 2.05687 A15 2.07709 0.00103 0.00000 -0.00598 -0.00655 2.07053 A16 2.07487 -0.00019 0.00000 -0.00973 -0.01017 2.06470 A17 1.77744 0.00063 0.00000 0.01954 0.01957 1.79702 A18 2.22205 0.00190 0.00000 0.02139 0.02128 2.24333 A19 1.57913 -0.00021 0.00000 0.01925 0.01934 1.59847 A20 1.98646 -0.00098 0.00000 -0.01517 -0.01572 1.97074 A21 1.51965 -0.00122 0.00000 0.01846 0.01837 1.53803 A22 1.49324 -0.00022 0.00000 0.01835 0.01837 1.51161 A23 1.43592 -0.00102 0.00000 0.00932 0.00944 1.44536 A24 2.14094 0.00100 0.00000 0.01659 0.01651 2.15744 A25 0.76070 0.00229 0.00000 0.00448 0.00426 0.76496 A26 1.77790 0.00062 0.00000 0.01921 0.01925 1.79715 A27 0.76075 0.00229 0.00000 0.00445 0.00423 0.76498 A28 2.14102 0.00100 0.00000 0.01646 0.01637 2.15740 A29 1.49279 -0.00021 0.00000 0.01861 0.01863 1.51141 A30 1.58019 -0.00023 0.00000 0.01853 0.01863 1.59882 A31 1.43551 -0.00102 0.00000 0.00951 0.00963 1.44513 A32 1.52038 -0.00123 0.00000 0.01795 0.01787 1.53825 A33 2.22249 0.00190 0.00000 0.02107 0.02097 2.24346 A34 1.98644 -0.00098 0.00000 -0.01518 -0.01571 1.97073 A35 2.07461 -0.00018 0.00000 -0.00951 -0.00995 2.06466 A36 2.07691 0.00102 0.00000 -0.00587 -0.00642 2.07049 A37 2.06286 -0.00006 0.00000 -0.00571 -0.00600 2.05687 A38 2.10307 -0.00006 0.00000 -0.00398 -0.00454 2.09853 A39 2.06282 -0.00006 0.00000 -0.00567 -0.00596 2.05686 A40 1.77760 0.00062 0.00000 0.01940 0.01943 1.79703 A41 0.76073 0.00229 0.00000 0.00446 0.00425 0.76497 A42 2.22225 0.00189 0.00000 0.02122 0.02111 2.24336 A43 1.51976 -0.00122 0.00000 0.01837 0.01828 1.53805 A44 1.43597 -0.00102 0.00000 0.00926 0.00939 1.44536 A45 1.57931 -0.00022 0.00000 0.01908 0.01918 1.59849 A46 1.49333 -0.00022 0.00000 0.01828 0.01830 1.51163 A47 2.14100 0.00100 0.00000 0.01653 0.01645 2.15745 A48 2.07702 0.00103 0.00000 -0.00592 -0.00648 2.07053 A49 2.07471 -0.00018 0.00000 -0.00959 -0.01003 2.06468 A50 1.98649 -0.00099 0.00000 -0.01523 -0.01577 1.97073 D1 2.87102 0.00009 0.00000 -0.00913 -0.00891 2.86212 D2 -0.62502 -0.00047 0.00000 -0.05864 -0.05838 -0.68340 D3 0.31534 0.00068 0.00000 0.05257 0.05241 0.36775 D4 3.10248 0.00012 0.00000 0.00306 0.00293 3.10541 D5 -1.59255 -0.00064 0.00000 0.01339 0.01331 -1.57924 D6 1.19459 -0.00120 0.00000 -0.03612 -0.03616 1.15843 D7 -1.17128 0.00108 0.00000 0.02059 0.02060 -1.15067 D8 1.61586 0.00052 0.00000 -0.02892 -0.02887 1.58699 D9 -1.61299 -0.00015 0.00000 0.01215 0.01209 -1.60090 D10 1.17416 -0.00072 0.00000 -0.03736 -0.03739 1.13677 D11 -0.95878 0.00042 0.00000 0.01078 0.01102 -0.94776 D12 -3.10290 -0.00012 0.00000 -0.00281 -0.00268 -3.10558 D13 0.62468 0.00047 0.00000 0.05877 0.05852 0.68320 D14 -1.19517 0.00120 0.00000 0.03646 0.03650 -1.15867 D15 -1.17545 0.00072 0.00000 0.03810 0.03813 -1.13732 D16 -1.61618 -0.00052 0.00000 0.02911 0.02906 -1.58712 D17 -0.31576 -0.00068 0.00000 -0.05232 -0.05216 -0.36792 D18 -2.87137 -0.00009 0.00000 0.00927 0.00905 -2.86232 D19 1.59196 0.00064 0.00000 -0.01304 -0.01297 1.57899 D20 1.61169 0.00016 0.00000 -0.01140 -0.01134 1.60034 D21 1.17096 -0.00109 0.00000 -0.02039 -0.02041 1.15055 D22 0.96012 -0.00045 0.00000 -0.01158 -0.01181 0.94831 D23 -1.59255 -0.00064 0.00000 0.01338 0.01331 -1.57923 D24 1.19444 -0.00120 0.00000 -0.03600 -0.03604 1.15840 D25 -1.17109 0.00108 0.00000 0.02043 0.02045 -1.15065 D26 1.61589 0.00051 0.00000 -0.02895 -0.02891 1.58698 D27 -1.61307 -0.00014 0.00000 0.01223 0.01217 -1.60090 D28 1.17391 -0.00071 0.00000 -0.03715 -0.03718 1.13674 D29 2.87049 0.00010 0.00000 -0.00867 -0.00845 2.86204 D30 -0.62572 -0.00047 0.00000 -0.05805 -0.05780 -0.68352 D31 0.31570 0.00067 0.00000 0.05223 0.05208 0.36778 D32 3.10269 0.00011 0.00000 0.00285 0.00273 3.10542 D33 -1.19499 0.00120 0.00000 0.03631 0.03635 -1.15864 D34 -1.17525 0.00072 0.00000 0.03794 0.03797 -1.13728 D35 -1.61603 -0.00052 0.00000 0.02898 0.02894 -1.58709 D36 -3.10297 -0.00011 0.00000 -0.00276 -0.00263 -3.10560 D37 0.62497 0.00046 0.00000 0.05853 0.05828 0.68325 D38 1.59200 0.00063 0.00000 -0.01308 -0.01301 1.57899 D39 1.61174 0.00016 0.00000 -0.01145 -0.01139 1.60035 D40 1.17096 -0.00109 0.00000 -0.02040 -0.02042 1.15054 D41 -0.31597 -0.00068 0.00000 -0.05215 -0.05199 -0.36796 D42 -2.87123 -0.00010 0.00000 0.00914 0.00892 -2.86231 Item Value Threshold Converged? Maximum Force 0.012662 0.000450 NO RMS Force 0.003463 0.000300 NO Maximum Displacement 0.037570 0.001800 NO RMS Displacement 0.013902 0.001200 NO Predicted change in Energy=-2.354518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967732 1.217221 -0.250255 2 1 0 0.828007 1.294488 -1.325804 3 1 0 1.316802 2.145115 0.199603 4 6 0 1.428853 -0.000410 0.275306 5 1 0 1.818309 -0.000644 1.292948 6 6 0 0.967026 -1.217636 -0.250548 7 1 0 1.315657 -2.145871 0.198952 8 1 0 0.827081 -1.294485 -1.326100 9 6 0 -0.967148 1.217712 0.250334 10 1 0 -0.827464 1.294855 1.325906 11 1 0 -1.315751 2.145808 -0.199481 12 6 0 -1.428928 0.000337 -0.275257 13 1 0 -1.818390 0.000332 -1.292897 14 6 0 -0.967713 -1.217141 0.250550 15 1 0 -1.316850 -2.145184 -0.198955 16 1 0 -0.827816 -1.294086 1.326103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087336 0.000000 3 H 1.088673 1.813658 0.000000 4 C 1.404091 2.145071 2.149782 0.000000 5 H 2.141997 3.084789 2.459917 1.089620 0.000000 6 C 2.434857 2.736104 3.410729 1.404082 2.141992 7 H 3.410752 3.794569 4.290986 2.149802 2.459977 8 H 2.736036 2.588973 3.794528 2.145055 3.084796 9 C 1.998587 2.390122 2.465579 2.687985 3.214064 10 H 2.390196 3.126043 2.566978 2.805786 2.946103 11 H 2.465592 2.566913 2.662631 3.516322 4.081291 12 C 2.688013 2.805750 3.516334 2.910332 3.606080 13 H 3.214094 2.946072 4.081309 3.606085 4.462306 14 C 3.150060 3.466667 4.065264 2.687857 3.213779 15 H 4.065429 4.207319 5.049914 3.516228 4.080936 16 H 3.466347 4.058950 4.206720 2.805410 2.945517 6 7 8 9 10 6 C 0.000000 7 H 1.088676 0.000000 8 H 1.087337 1.813656 0.000000 9 C 3.150052 4.065406 3.466343 0.000000 10 H 3.466700 4.207326 4.058982 1.087344 0.000000 11 H 4.065272 5.049908 4.206734 1.088678 1.813657 12 C 2.687873 3.516224 2.805426 1.404097 2.145054 13 H 3.213795 4.080937 2.945534 2.142006 3.084777 14 C 1.998578 2.465559 2.390208 2.434853 2.736089 15 H 2.465582 2.662409 2.567213 3.410750 3.794544 16 H 2.390216 2.567193 3.126159 2.736024 2.588942 11 12 13 14 15 11 H 0.000000 12 C 2.149790 0.000000 13 H 2.459933 1.089620 0.000000 14 C 3.410731 1.404082 2.141990 0.000000 15 H 4.290992 2.149800 2.459977 1.088675 0.000000 16 H 3.794518 2.145046 3.084788 1.087339 1.813649 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 0.966142 1.217420 -0.255438 2 1 0 0.820681 1.294638 -1.330230 3 1 0 1.317388 2.145400 0.192543 4 6 0 1.430329 -0.000097 0.267680 5 1 0 1.825192 -0.000227 1.283236 6 6 0 0.965990 -1.217437 -0.255693 7 1 0 1.317218 -2.145586 0.191960 8 1 0 0.820345 -1.294335 -1.330484 9 6 0 -0.966049 1.217477 0.255433 10 1 0 -0.820664 1.294669 1.330245 11 1 0 -1.317251 2.145487 -0.192535 12 6 0 -1.430340 -0.000011 -0.267677 13 1 0 -1.825208 -0.000121 -1.283231 14 6 0 -0.966057 -1.217376 0.255687 15 1 0 -1.317367 -2.145505 -0.191941 16 1 0 -0.820424 -1.294273 1.330483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166157 4.0179718 2.4438712 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 230.1906720863 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 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. 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) = -234.556885934 A.U. after 11 cycles Convg = 0.7384D-08 -V/T = 2.0101 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= 1.16D+02 8.14D+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= 1.74D+01 9.08D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.37D-02 7.43D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-04 2.30D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.34D-08 7.48D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.48D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D-14 2.13D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001448320 0.000234308 0.000846187 2 1 0.000149770 0.000068065 -0.000498792 3 1 0.000335651 0.000418745 0.000115818 4 6 0.001916547 0.000005066 -0.001130393 5 1 -0.000225815 -0.000000758 0.000633604 6 6 -0.001443472 -0.000240298 0.000850727 7 1 0.000335080 -0.000416148 0.000117869 8 1 0.000147612 -0.000069430 -0.000497565 9 6 0.001436907 0.000233484 -0.000838876 10 1 -0.000144001 0.000069212 0.000493442 11 1 -0.000333721 0.000416060 -0.000115787 12 6 -0.001911329 0.000009927 0.001126187 13 1 0.000226187 -0.000000609 -0.000633796 14 6 0.001439275 -0.000241375 -0.000845688 15 1 -0.000334109 -0.000416601 -0.000119361 16 1 -0.000146263 -0.000069647 0.000496424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916547 RMS 0.000713985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000816411 RMS 0.000226296 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.01980 0.00390 0.00591 0.00602 0.00657 Eigenvalues --- 0.01417 0.01493 0.01724 0.01736 0.01863 Eigenvalues --- 0.02036 0.02273 0.02314 0.02334 0.02515 Eigenvalues --- 0.04045 0.05752 0.06416 0.07231 0.07579 Eigenvalues --- 0.08636 0.08791 0.09109 0.09308 0.10977 Eigenvalues --- 0.11071 0.11625 0.13713 0.25884 0.26030 Eigenvalues --- 0.27997 0.28865 0.28994 0.29821 0.30573 Eigenvalues --- 0.33091 0.34364 0.34811 0.35183 0.39444 Eigenvalues --- 0.45693 0.47950 Eigenvectors required to have negative eigenvalues: R13 R4 R6 R8 R14 1 -0.36185 0.36185 0.23070 0.23070 -0.23068 R16 R15 R17 R5 R7 1 -0.23068 -0.13662 -0.13662 0.13658 0.13656 RFO step: Lambda0=4.841893379D-11 Lambda=-1.89212875D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00635530 RMS(Int)= 0.00011302 Iteration 2 RMS(Cart)= 0.00007268 RMS(Int)= 0.00007494 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05477 0.00042 0.00000 0.00230 0.00229 2.05705 R2 2.05729 0.00040 0.00000 0.00223 0.00223 2.05952 R3 2.65335 0.00081 0.00000 0.00617 0.00617 2.65952 R4 3.77678 -0.00031 0.00000 -0.05729 -0.05730 3.71948 R5 4.51682 0.00002 0.00000 -0.03057 -0.03056 4.48625 R6 4.65929 0.00011 0.00000 -0.03738 -0.03738 4.62192 R7 4.51668 0.00002 0.00000 -0.03043 -0.03042 4.48626 R8 4.65927 0.00011 0.00000 -0.03735 -0.03735 4.62192 R9 2.05908 0.00051 0.00000 0.00168 0.00168 2.06076 R10 2.65333 0.00081 0.00000 0.00619 0.00619 2.65952 R11 2.05730 0.00040 0.00000 0.00223 0.00222 2.05952 R12 2.05477 0.00042 0.00000 0.00230 0.00228 2.05705 R13 3.77677 -0.00031 0.00000 -0.05727 -0.05729 3.71948 R14 4.65927 0.00011 0.00000 -0.03736 -0.03735 4.62192 R15 4.51685 0.00002 0.00000 -0.03061 -0.03060 4.48626 R16 4.65923 0.00011 0.00000 -0.03731 -0.03731 4.62192 R17 4.51684 0.00002 0.00000 -0.03059 -0.03058 4.48626 R18 2.05478 0.00042 0.00000 0.00229 0.00227 2.05705 R19 2.05730 0.00040 0.00000 0.00222 0.00222 2.05952 R20 2.65336 0.00081 0.00000 0.00616 0.00616 2.65952 R21 2.05908 0.00051 0.00000 0.00168 0.00168 2.06076 R22 2.65333 0.00082 0.00000 0.00619 0.00619 2.65952 R23 2.05730 0.00040 0.00000 0.00223 0.00222 2.05952 R24 2.05477 0.00042 0.00000 0.00229 0.00228 2.05705 A1 1.97075 -0.00008 0.00000 -0.00703 -0.00721 1.96353 A2 2.06471 -0.00007 0.00000 -0.00558 -0.00578 2.05893 A3 2.15731 0.00013 0.00000 0.01403 0.01402 2.17132 A4 1.44506 0.00000 0.00000 0.00685 0.00685 1.45191 A5 2.07049 0.00002 0.00000 -0.00632 -0.00645 2.06405 A6 1.51141 0.00004 0.00000 0.00363 0.00362 1.51504 A7 1.53824 0.00001 0.00000 0.00644 0.00644 1.54468 A8 1.79713 0.00009 0.00000 0.01138 0.01140 1.80853 A9 1.59880 0.00006 0.00000 0.01129 0.01135 1.61015 A10 2.24343 0.00016 0.00000 0.01485 0.01488 2.25832 A11 0.76497 0.00013 0.00000 0.00503 0.00500 0.76997 A12 2.05686 -0.00005 0.00000 -0.00347 -0.00361 2.05325 A13 2.09854 0.00002 0.00000 -0.00475 -0.00498 2.09356 A14 2.05687 -0.00005 0.00000 -0.00348 -0.00362 2.05325 A15 2.07053 0.00002 0.00000 -0.00636 -0.00649 2.06405 A16 2.06470 -0.00007 0.00000 -0.00557 -0.00576 2.05893 A17 1.79702 0.00009 0.00000 0.01148 0.01151 1.80852 A18 2.24333 0.00016 0.00000 0.01494 0.01498 2.25831 A19 1.59847 0.00006 0.00000 0.01160 0.01166 1.61013 A20 1.97074 -0.00008 0.00000 -0.00702 -0.00721 1.96353 A21 1.53803 0.00002 0.00000 0.00665 0.00664 1.54467 A22 1.51161 0.00004 0.00000 0.00344 0.00344 1.51505 A23 1.44536 0.00000 0.00000 0.00656 0.00656 1.45192 A24 2.15744 0.00013 0.00000 0.01389 0.01388 2.17132 A25 0.76496 0.00013 0.00000 0.00503 0.00501 0.76997 A26 1.79715 0.00008 0.00000 0.01135 0.01138 1.80853 A27 0.76498 0.00013 0.00000 0.00501 0.00499 0.76997 A28 2.15740 0.00013 0.00000 0.01393 0.01392 2.17132 A29 1.51141 0.00004 0.00000 0.00363 0.00362 1.51504 A30 1.59882 0.00006 0.00000 0.01127 0.01133 1.61014 A31 1.44513 0.00000 0.00000 0.00678 0.00677 1.45191 A32 1.53825 0.00001 0.00000 0.00643 0.00643 1.54468 A33 2.24346 0.00016 0.00000 0.01482 0.01486 2.25831 A34 1.97073 -0.00008 0.00000 -0.00701 -0.00719 1.96354 A35 2.06466 -0.00007 0.00000 -0.00554 -0.00573 2.05893 A36 2.07049 0.00002 0.00000 -0.00631 -0.00644 2.06405 A37 2.05687 -0.00005 0.00000 -0.00348 -0.00362 2.05325 A38 2.09853 0.00002 0.00000 -0.00473 -0.00497 2.09357 A39 2.05686 -0.00005 0.00000 -0.00347 -0.00361 2.05325 A40 1.79703 0.00009 0.00000 0.01147 0.01149 1.80852 A41 0.76497 0.00013 0.00000 0.00502 0.00500 0.76997 A42 2.24336 0.00016 0.00000 0.01492 0.01495 2.25831 A43 1.53805 0.00002 0.00000 0.00663 0.00662 1.54467 A44 1.44536 0.00000 0.00000 0.00656 0.00656 1.45192 A45 1.59849 0.00006 0.00000 0.01159 0.01164 1.61013 A46 1.51163 0.00004 0.00000 0.00342 0.00341 1.51505 A47 2.15745 0.00013 0.00000 0.01388 0.01387 2.17132 A48 2.07053 0.00002 0.00000 -0.00636 -0.00648 2.06405 A49 2.06468 -0.00007 0.00000 -0.00555 -0.00575 2.05893 A50 1.97073 -0.00008 0.00000 -0.00701 -0.00719 1.96353 D1 2.86212 -0.00003 0.00000 -0.00637 -0.00633 2.85579 D2 -0.68340 -0.00025 0.00000 -0.03891 -0.03884 -0.72224 D3 0.36775 0.00022 0.00000 0.02675 0.02670 0.39444 D4 3.10541 0.00000 0.00000 -0.00579 -0.00582 3.09960 D5 -1.57924 0.00004 0.00000 0.01221 0.01221 -1.56703 D6 1.15843 -0.00018 0.00000 -0.02034 -0.02030 1.13812 D7 -1.15067 0.00014 0.00000 0.01646 0.01649 -1.13418 D8 1.58699 -0.00008 0.00000 -0.01609 -0.01602 1.57097 D9 -1.60090 0.00003 0.00000 0.00972 0.00967 -1.59122 D10 1.13677 -0.00019 0.00000 -0.02282 -0.02284 1.11393 D11 -0.94776 0.00010 0.00000 0.00467 0.00471 -0.94305 D12 -3.10558 0.00001 0.00000 0.00595 0.00598 -3.09961 D13 0.68320 0.00025 0.00000 0.03910 0.03903 0.72223 D14 -1.15867 0.00018 0.00000 0.02057 0.02054 -1.13813 D15 -1.13732 0.00020 0.00000 0.02335 0.02337 -1.11395 D16 -1.58712 0.00008 0.00000 0.01621 0.01614 -1.57098 D17 -0.36792 -0.00022 0.00000 -0.02659 -0.02654 -0.39445 D18 -2.86232 0.00003 0.00000 0.00655 0.00651 -2.85580 D19 1.57899 -0.00004 0.00000 -0.01197 -0.01197 1.56702 D20 1.60034 -0.00003 0.00000 -0.00920 -0.00915 1.59120 D21 1.15055 -0.00014 0.00000 -0.01634 -0.01637 1.13418 D22 0.94831 -0.00010 0.00000 -0.00521 -0.00523 0.94308 D23 -1.57923 0.00004 0.00000 0.01220 0.01220 -1.56703 D24 1.15840 -0.00018 0.00000 -0.02031 -0.02028 1.13812 D25 -1.15065 0.00014 0.00000 0.01643 0.01646 -1.13418 D26 1.58698 -0.00008 0.00000 -0.01608 -0.01601 1.57097 D27 -1.60090 0.00003 0.00000 0.00972 0.00967 -1.59123 D28 1.13674 -0.00019 0.00000 -0.02279 -0.02281 1.11393 D29 2.86204 -0.00002 0.00000 -0.00629 -0.00624 2.85579 D30 -0.68352 -0.00025 0.00000 -0.03879 -0.03872 -0.72224 D31 0.36778 0.00022 0.00000 0.02671 0.02666 0.39444 D32 3.10542 -0.00001 0.00000 -0.00579 -0.00582 3.09960 D33 -1.15864 0.00018 0.00000 0.02054 0.02051 -1.13813 D34 -1.13728 0.00019 0.00000 0.02331 0.02333 -1.11396 D35 -1.58709 0.00008 0.00000 0.01618 0.01611 -1.57098 D36 -3.10560 0.00001 0.00000 0.00596 0.00599 -3.09961 D37 0.68325 0.00025 0.00000 0.03905 0.03898 0.72223 D38 1.57899 -0.00004 0.00000 -0.01197 -0.01197 1.56702 D39 1.60035 -0.00003 0.00000 -0.00920 -0.00915 1.59120 D40 1.15054 -0.00014 0.00000 -0.01633 -0.01636 1.13418 D41 -0.36796 -0.00022 0.00000 -0.02655 -0.02649 -0.39445 D42 -2.86231 0.00003 0.00000 0.00654 0.00650 -2.85580 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.027994 0.001800 NO RMS Displacement 0.006352 0.001200 NO Predicted change in Energy=-9.800561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952918 1.218298 -0.246918 2 1 0 0.824914 1.299410 -1.324864 3 1 0 1.310881 2.144880 0.201506 4 6 0 1.429343 -0.000350 0.271317 5 1 0 1.813373 -0.000471 1.291968 6 6 0 0.952286 -1.218729 -0.246968 7 1 0 1.309774 -2.145517 0.201410 8 1 0 0.824227 -1.299728 -1.324916 9 6 0 -0.952364 1.218783 0.247007 10 1 0 -0.824315 1.299794 1.324956 11 1 0 -1.309848 2.145564 -0.201387 12 6 0 -1.429418 0.000396 -0.271266 13 1 0 -1.813449 0.000507 -1.291916 14 6 0 -0.952990 -1.218245 0.246980 15 1 0 -1.310956 -2.144834 -0.201428 16 1 0 -0.824972 -1.299344 1.324926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088546 0.000000 3 H 1.089851 1.811295 0.000000 4 C 1.407356 2.145345 2.149632 0.000000 5 H 2.143350 3.084567 2.458482 1.090508 0.000000 6 C 2.437028 2.742100 3.412270 1.407356 2.143350 7 H 3.412272 3.798964 4.290397 2.149633 2.458485 8 H 2.742097 2.599138 3.798963 2.145346 3.084568 9 C 1.968264 2.374026 2.445814 2.675707 3.198097 10 H 2.374023 3.121139 2.556438 2.807046 2.940949 11 H 2.445813 2.556440 2.651517 3.511633 4.073093 12 C 2.675706 2.807048 3.511633 2.909796 3.599916 13 H 3.198097 2.940951 4.073093 3.599917 4.453122 14 C 3.132597 3.459801 4.054355 2.675700 3.198084 15 H 4.054362 4.205576 5.043613 3.511629 4.073077 16 H 3.459785 4.061654 4.205547 2.807030 2.940922 6 7 8 9 10 6 C 0.000000 7 H 1.089851 0.000000 8 H 1.088546 1.811295 0.000000 9 C 3.132598 4.054363 3.459786 0.000000 10 H 3.459801 4.205575 4.061654 1.088546 0.000000 11 H 4.054355 5.043613 4.205547 1.089851 1.811296 12 C 2.675700 3.511629 2.807030 1.407356 2.145346 13 H 3.198085 4.073078 2.940924 2.143350 3.084567 14 C 1.968264 2.445815 2.374025 2.437028 2.742100 15 H 2.445815 2.651510 2.556450 3.412272 3.798965 16 H 2.374025 2.556450 3.121141 2.742097 2.599139 11 12 13 14 15 11 H 0.000000 12 C 2.149633 0.000000 13 H 2.458483 1.090508 0.000000 14 C 3.412271 1.407356 2.143350 0.000000 15 H 4.290398 2.149634 2.458486 1.089851 0.000000 16 H 3.798964 2.145346 3.084568 1.088546 1.811295 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 0.950724 1.218520 -0.254218 2 1 0 0.814484 1.299581 -1.331159 3 1 0 1.311851 2.145203 0.191451 4 6 0 1.431407 0.000005 0.260386 5 1 0 1.823207 0.000002 1.278080 6 6 0 0.950734 -1.218508 -0.254230 7 1 0 1.311874 -2.145194 0.191423 8 1 0 0.814482 -1.299557 -1.331169 9 6 0 -0.950738 1.218510 0.254218 10 1 0 -0.814495 1.299573 1.331158 11 1 0 -1.311873 2.145190 -0.191451 12 6 0 -1.431407 -0.000010 -0.260386 13 1 0 -1.823208 -0.000017 -1.278079 14 6 0 -0.950721 -1.218518 0.254229 15 1 0 -1.311851 -2.145208 -0.191423 16 1 0 -0.814468 -1.299566 1.331169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153840 4.0695248 2.4590162 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 230.6228722636 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 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. 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) = -234.556982954 A.U. after 11 cycles Convg = 0.1936D-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= 1.24D+02 8.84D+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= 2.03D+01 8.81D-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= 1.81D-04 2.60D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.16D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.08D-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. Calling FoFJK, ICntrl= 100127 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 -0.000031893 0.000080888 -0.000004623 2 1 -0.000001992 0.000005468 -0.000015936 3 1 -0.000002909 0.000010466 0.000008392 4 6 0.000059805 0.000000444 0.000038513 5 1 -0.000004353 -0.000000057 0.000012967 6 6 -0.000032031 -0.000081650 -0.000004166 7 1 -0.000003055 -0.000010158 0.000008457 8 1 -0.000001755 -0.000005399 -0.000016187 9 6 0.000032429 0.000080892 0.000004356 10 1 0.000001781 0.000005456 0.000016084 11 1 0.000002808 0.000010377 -0.000008330 12 6 -0.000059982 0.000000406 -0.000038486 13 1 0.000004391 -0.000000067 -0.000012944 14 6 0.000031980 -0.000081492 0.000004290 15 1 0.000003016 -0.000010172 -0.000008522 16 1 0.000001760 -0.000005403 0.000016134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081650 RMS 0.000029934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102331 RMS 0.000019697 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.01960 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01526 0.01738 0.01807 0.01868 Eigenvalues --- 0.02090 0.02360 0.02417 0.02423 0.02626 Eigenvalues --- 0.04099 0.05828 0.06361 0.07190 0.07508 Eigenvalues --- 0.08591 0.08759 0.09068 0.09326 0.10863 Eigenvalues --- 0.10884 0.11465 0.13840 0.25479 0.25621 Eigenvalues --- 0.27656 0.28562 0.28635 0.29552 0.30268 Eigenvalues --- 0.32780 0.33940 0.34587 0.34987 0.38963 Eigenvalues --- 0.45164 0.47120 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R6 R16 1 -0.36274 0.36274 0.23097 0.23097 -0.23097 R14 R17 R15 R7 R5 1 -0.23097 -0.13743 -0.13743 0.13743 0.13743 RFO step: Lambda0=1.280434092D-13 Lambda=-1.74597879D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020542 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05705 0.00001 0.00000 0.00007 0.00007 2.05712 R2 2.05952 0.00001 0.00000 0.00004 0.00004 2.05956 R3 2.65952 0.00010 0.00000 0.00031 0.00031 2.65983 R4 3.71948 -0.00001 0.00000 -0.00124 -0.00124 3.71824 R5 4.48625 0.00000 0.00000 -0.00073 -0.00073 4.48552 R6 4.62192 0.00000 0.00000 -0.00098 -0.00098 4.62093 R7 4.48626 0.00000 0.00000 -0.00074 -0.00074 4.48552 R8 4.62192 0.00000 0.00000 -0.00099 -0.00099 4.62093 R9 2.06076 0.00001 0.00000 0.00002 0.00002 2.06078 R10 2.65952 0.00010 0.00000 0.00031 0.00031 2.65983 R11 2.05952 0.00001 0.00000 0.00004 0.00004 2.05956 R12 2.05705 0.00001 0.00000 0.00007 0.00007 2.05712 R13 3.71948 -0.00001 0.00000 -0.00124 -0.00124 3.71824 R14 4.62192 0.00000 0.00000 -0.00099 -0.00099 4.62093 R15 4.48626 0.00000 0.00000 -0.00073 -0.00073 4.48552 R16 4.62192 0.00000 0.00000 -0.00099 -0.00099 4.62093 R17 4.48626 0.00000 0.00000 -0.00073 -0.00073 4.48552 R18 2.05705 0.00001 0.00000 0.00007 0.00007 2.05712 R19 2.05952 0.00001 0.00000 0.00004 0.00004 2.05956 R20 2.65952 0.00010 0.00000 0.00031 0.00031 2.65983 R21 2.06076 0.00001 0.00000 0.00002 0.00002 2.06078 R22 2.65952 0.00010 0.00000 0.00031 0.00031 2.65983 R23 2.05952 0.00001 0.00000 0.00004 0.00004 2.05956 R24 2.05705 0.00001 0.00000 0.00007 0.00007 2.05712 A1 1.96353 0.00000 0.00000 -0.00011 -0.00011 1.96342 A2 2.05893 0.00000 0.00000 -0.00005 -0.00005 2.05888 A3 2.17132 0.00000 0.00000 0.00025 0.00025 2.17158 A4 1.45191 0.00000 0.00000 0.00002 0.00002 1.45192 A5 2.06405 0.00001 0.00000 -0.00014 -0.00014 2.06391 A6 1.51504 -0.00001 0.00000 -0.00010 -0.00010 1.51494 A7 1.54468 0.00000 0.00000 0.00010 0.00010 1.54478 A8 1.80853 0.00000 0.00000 0.00021 0.00021 1.80874 A9 1.61015 0.00000 0.00000 0.00026 0.00026 1.61041 A10 2.25832 0.00000 0.00000 0.00031 0.00031 2.25863 A11 0.76997 0.00000 0.00000 0.00015 0.00015 0.77012 A12 2.05325 -0.00001 0.00000 -0.00011 -0.00011 2.05314 A13 2.09356 0.00001 0.00000 0.00000 0.00000 2.09356 A14 2.05325 -0.00001 0.00000 -0.00011 -0.00011 2.05314 A15 2.06405 0.00001 0.00000 -0.00014 -0.00014 2.06391 A16 2.05893 0.00000 0.00000 -0.00005 -0.00005 2.05888 A17 1.80852 0.00000 0.00000 0.00022 0.00022 1.80874 A18 2.25831 0.00000 0.00000 0.00032 0.00032 2.25863 A19 1.61013 0.00000 0.00000 0.00028 0.00028 1.61041 A20 1.96353 0.00000 0.00000 -0.00011 -0.00011 1.96342 A21 1.54467 0.00000 0.00000 0.00011 0.00011 1.54478 A22 1.51505 -0.00001 0.00000 -0.00011 -0.00011 1.51494 A23 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A24 2.17132 0.00000 0.00000 0.00025 0.00025 2.17158 A25 0.76997 0.00000 0.00000 0.00015 0.00015 0.77012 A26 1.80853 0.00000 0.00000 0.00021 0.00021 1.80874 A27 0.76997 0.00000 0.00000 0.00015 0.00015 0.77012 A28 2.17132 0.00000 0.00000 0.00026 0.00026 2.17158 A29 1.51504 0.00000 0.00000 -0.00010 -0.00010 1.51494 A30 1.61014 0.00000 0.00000 0.00026 0.00026 1.61041 A31 1.45191 0.00000 0.00000 0.00002 0.00002 1.45193 A32 1.54468 0.00000 0.00000 0.00010 0.00010 1.54478 A33 2.25831 0.00000 0.00000 0.00031 0.00031 2.25863 A34 1.96354 0.00000 0.00000 -0.00011 -0.00011 1.96342 A35 2.05893 0.00000 0.00000 -0.00005 -0.00005 2.05888 A36 2.06405 0.00001 0.00000 -0.00014 -0.00014 2.06391 A37 2.05325 -0.00001 0.00000 -0.00011 -0.00011 2.05314 A38 2.09357 0.00001 0.00000 0.00000 -0.00001 2.09356 A39 2.05325 -0.00001 0.00000 -0.00011 -0.00011 2.05314 A40 1.80852 0.00000 0.00000 0.00022 0.00022 1.80874 A41 0.76997 0.00000 0.00000 0.00015 0.00015 0.77012 A42 2.25831 0.00000 0.00000 0.00032 0.00032 2.25863 A43 1.54467 0.00000 0.00000 0.00011 0.00011 1.54478 A44 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A45 1.61013 0.00000 0.00000 0.00028 0.00028 1.61041 A46 1.51505 -0.00001 0.00000 -0.00011 -0.00011 1.51494 A47 2.17132 0.00000 0.00000 0.00025 0.00025 2.17158 A48 2.06405 0.00001 0.00000 -0.00014 -0.00014 2.06391 A49 2.05893 0.00000 0.00000 -0.00005 -0.00005 2.05888 A50 1.96353 0.00000 0.00000 -0.00011 -0.00011 1.96342 D1 2.85579 0.00000 0.00000 -0.00020 -0.00020 2.85559 D2 -0.72224 0.00000 0.00000 -0.00077 -0.00077 -0.72302 D3 0.39444 0.00000 0.00000 0.00031 0.00031 0.39475 D4 3.09960 0.00000 0.00000 -0.00027 -0.00027 3.09933 D5 -1.56703 0.00000 0.00000 0.00015 0.00015 -1.56688 D6 1.13812 0.00000 0.00000 -0.00042 -0.00042 1.13770 D7 -1.13418 0.00001 0.00000 0.00029 0.00029 -1.13390 D8 1.57097 0.00000 0.00000 -0.00029 -0.00029 1.57068 D9 -1.59122 0.00000 0.00000 0.00002 0.00001 -1.59121 D10 1.11393 -0.00001 0.00000 -0.00056 -0.00056 1.11337 D11 -0.94305 0.00001 0.00000 0.00019 0.00019 -0.94287 D12 -3.09961 0.00000 0.00000 0.00028 0.00028 -3.09933 D13 0.72223 0.00000 0.00000 0.00079 0.00079 0.72302 D14 -1.13813 0.00000 0.00000 0.00044 0.00044 -1.13770 D15 -1.11395 0.00001 0.00000 0.00059 0.00059 -1.11337 D16 -1.57098 0.00000 0.00000 0.00030 0.00030 -1.57068 D17 -0.39445 0.00000 0.00000 -0.00030 -0.00030 -0.39475 D18 -2.85580 0.00000 0.00000 0.00021 0.00021 -2.85559 D19 1.56702 0.00000 0.00000 -0.00014 -0.00014 1.56688 D20 1.59120 0.00000 0.00000 0.00001 0.00001 1.59121 D21 1.13418 -0.00001 0.00000 -0.00028 -0.00028 1.13390 D22 0.94308 -0.00001 0.00000 -0.00021 -0.00021 0.94287 D23 -1.56703 0.00000 0.00000 0.00016 0.00016 -1.56688 D24 1.13812 0.00000 0.00000 -0.00042 -0.00042 1.13770 D25 -1.13418 0.00001 0.00000 0.00029 0.00029 -1.13389 D26 1.57097 0.00000 0.00000 -0.00029 -0.00029 1.57068 D27 -1.59123 0.00000 0.00000 0.00002 0.00002 -1.59121 D28 1.11393 -0.00001 0.00000 -0.00056 -0.00056 1.11337 D29 2.85579 0.00000 0.00000 -0.00020 -0.00020 2.85559 D30 -0.72224 0.00000 0.00000 -0.00078 -0.00078 -0.72302 D31 0.39444 0.00000 0.00000 0.00031 0.00031 0.39475 D32 3.09960 0.00000 0.00000 -0.00026 -0.00026 3.09933 D33 -1.13813 0.00000 0.00000 0.00044 0.00044 -1.13770 D34 -1.11396 0.00001 0.00000 0.00059 0.00059 -1.11337 D35 -1.57098 0.00000 0.00000 0.00030 0.00030 -1.57068 D36 -3.09961 0.00000 0.00000 0.00028 0.00028 -3.09933 D37 0.72223 0.00000 0.00000 0.00079 0.00079 0.72302 D38 1.56702 0.00000 0.00000 -0.00014 -0.00014 1.56688 D39 1.59120 0.00000 0.00000 0.00001 0.00001 1.59121 D40 1.13418 -0.00001 0.00000 -0.00028 -0.00028 1.13390 D41 -0.39445 0.00000 0.00000 -0.00030 -0.00030 -0.39475 D42 -2.85580 0.00000 0.00000 0.00021 0.00021 -2.85559 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-8.729888D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4074 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.9683 -DE/DX = 0.0 ! ! R5 R(1,10) 2.374 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4458 -DE/DX = 0.0 ! ! R7 R(2,9) 2.374 -DE/DX = 0.0 ! ! R8 R(3,9) 2.4458 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4074 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0885 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9683 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4458 -DE/DX = 0.0 ! ! R15 R(6,16) 2.374 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4458 -DE/DX = 0.0 ! ! R17 R(8,14) 2.374 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4074 -DE/DX = 0.0001 ! ! R21 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4074 -DE/DX = 0.0001 ! ! R23 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5023 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9679 -DE/DX = 0.0 ! ! A3 A(2,1,10) 124.4077 -DE/DX = 0.0 ! ! A4 A(2,1,11) 83.1883 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.2612 -DE/DX = 0.0 ! ! A6 A(3,1,10) 86.8052 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.5034 -DE/DX = 0.0 ! ! A8 A(4,1,9) 103.6211 -DE/DX = 0.0 ! ! A9 A(4,1,10) 92.2545 -DE/DX = 0.0 ! ! A10 A(4,1,11) 129.392 -DE/DX = 0.0 ! ! A11 A(10,1,11) 44.1162 -DE/DX = 0.0 ! ! A12 A(1,4,5) 117.6425 -DE/DX = 0.0 ! ! A13 A(1,4,6) 119.9524 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6425 -DE/DX = 0.0 ! ! A15 A(4,6,7) 118.2613 -DE/DX = 0.0 ! ! A16 A(4,6,8) 117.9681 -DE/DX = 0.0 ! ! A17 A(4,6,14) 103.6208 -DE/DX = 0.0 ! ! A18 A(4,6,15) 129.3917 -DE/DX = 0.0 ! ! A19 A(4,6,16) 92.2537 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.5022 -DE/DX = 0.0 ! ! A21 A(7,6,15) 88.5029 -DE/DX = 0.0 ! ! A22 A(7,6,16) 86.8058 -DE/DX = 0.0 ! ! A23 A(8,6,15) 83.1888 -DE/DX = 0.0 ! ! A24 A(8,6,16) 124.4077 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.1161 -DE/DX = 0.0 ! ! A26 A(1,9,12) 103.621 -DE/DX = 0.0 ! ! A27 A(2,9,3) 44.1161 -DE/DX = 0.0 ! ! A28 A(2,9,10) 124.4075 -DE/DX = 0.0 ! ! A29 A(2,9,11) 86.8052 -DE/DX = 0.0 ! ! A30 A(2,9,12) 92.2545 -DE/DX = 0.0 ! ! A31 A(3,9,10) 83.1881 -DE/DX = 0.0 ! ! A32 A(3,9,11) 88.5034 -DE/DX = 0.0 ! ! A33 A(3,9,12) 129.3919 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.5023 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.968 -DE/DX = 0.0 ! ! A36 A(11,9,12) 118.2613 -DE/DX = 0.0 ! ! A37 A(9,12,13) 117.6425 -DE/DX = 0.0 ! ! A38 A(9,12,14) 119.9524 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6426 -DE/DX = 0.0 ! ! A40 A(6,14,12) 103.6208 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.1161 -DE/DX = 0.0 ! ! A42 A(7,14,12) 129.3917 -DE/DX = 0.0 ! ! A43 A(7,14,15) 88.5029 -DE/DX = 0.0 ! ! A44 A(7,14,16) 83.1888 -DE/DX = 0.0 ! ! A45 A(8,14,12) 92.2537 -DE/DX = 0.0 ! ! A46 A(8,14,15) 86.8058 -DE/DX = 0.0 ! ! A47 A(8,14,16) 124.4077 -DE/DX = 0.0 ! ! A48 A(12,14,15) 118.2613 -DE/DX = 0.0 ! ! A49 A(12,14,16) 117.968 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.5022 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 163.6247 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -41.3814 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 22.5999 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.5938 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -89.7843 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 65.2096 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -64.9839 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) 90.01 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -91.1705 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 63.8235 -DE/DX = 0.0 ! ! D11 D(4,1,9,12) -54.0329 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) -177.5943 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) 41.3806 -DE/DX = 0.0 ! ! D14 D(1,4,6,14) -65.2103 -DE/DX = 0.0 ! ! D15 D(1,4,6,15) -63.8249 -DE/DX = 0.0 ! ! D16 D(1,4,6,16) -90.0103 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -22.6004 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) -163.6255 -DE/DX = 0.0 ! ! D19 D(5,4,6,14) 89.7836 -DE/DX = 0.0 ! ! D20 D(5,4,6,15) 91.169 -DE/DX = 0.0 ! ! D21 D(5,4,6,16) 64.9836 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.0343 -DE/DX = 0.0 ! ! D23 D(1,9,12,13) -89.7844 -DE/DX = 0.0 ! ! D24 D(1,9,12,14) 65.2096 -DE/DX = 0.0 ! ! D25 D(2,9,12,13) -64.984 -DE/DX = 0.0 ! ! D26 D(2,9,12,14) 90.01 -DE/DX = 0.0 ! ! D27 D(3,9,12,13) -91.1706 -DE/DX = 0.0 ! ! D28 D(3,9,12,14) 63.8234 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 163.6248 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -41.3812 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 22.5997 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 177.5937 -DE/DX = 0.0 ! ! D33 D(9,12,14,6) -65.2103 -DE/DX = 0.0 ! ! D34 D(9,12,14,7) -63.8249 -DE/DX = 0.0 ! ! D35 D(9,12,14,8) -90.0104 -DE/DX = 0.0 ! ! D36 D(9,12,14,15) -177.5944 -DE/DX = 0.0 ! ! D37 D(9,12,14,16) 41.3806 -DE/DX = 0.0 ! ! D38 D(13,12,14,6) 89.7837 -DE/DX = 0.0 ! ! D39 D(13,12,14,7) 91.1691 -DE/DX = 0.0 ! ! D40 D(13,12,14,8) 64.9836 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.6004 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -163.6254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952918 1.218298 -0.246918 2 1 0 0.824914 1.299410 -1.324864 3 1 0 1.310881 2.144880 0.201506 4 6 0 1.429343 -0.000350 0.271317 5 1 0 1.813373 -0.000471 1.291968 6 6 0 0.952286 -1.218729 -0.246968 7 1 0 1.309774 -2.145517 0.201410 8 1 0 0.824227 -1.299728 -1.324916 9 6 0 -0.952364 1.218783 0.247007 10 1 0 -0.824315 1.299794 1.324956 11 1 0 -1.309848 2.145564 -0.201387 12 6 0 -1.429418 0.000396 -0.271266 13 1 0 -1.813449 0.000507 -1.291916 14 6 0 -0.952990 -1.218245 0.246980 15 1 0 -1.310956 -2.144834 -0.201428 16 1 0 -0.824972 -1.299344 1.324926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088546 0.000000 3 H 1.089851 1.811295 0.000000 4 C 1.407356 2.145345 2.149632 0.000000 5 H 2.143350 3.084567 2.458482 1.090508 0.000000 6 C 2.437028 2.742100 3.412270 1.407356 2.143350 7 H 3.412272 3.798964 4.290397 2.149633 2.458485 8 H 2.742097 2.599138 3.798963 2.145346 3.084568 9 C 1.968264 2.374026 2.445814 2.675707 3.198097 10 H 2.374023 3.121139 2.556438 2.807046 2.940949 11 H 2.445813 2.556440 2.651517 3.511633 4.073093 12 C 2.675706 2.807048 3.511633 2.909796 3.599916 13 H 3.198097 2.940951 4.073093 3.599917 4.453122 14 C 3.132597 3.459801 4.054355 2.675700 3.198084 15 H 4.054362 4.205576 5.043613 3.511629 4.073077 16 H 3.459785 4.061654 4.205547 2.807030 2.940922 6 7 8 9 10 6 C 0.000000 7 H 1.089851 0.000000 8 H 1.088546 1.811295 0.000000 9 C 3.132598 4.054363 3.459786 0.000000 10 H 3.459801 4.205575 4.061654 1.088546 0.000000 11 H 4.054355 5.043613 4.205547 1.089851 1.811296 12 C 2.675700 3.511629 2.807030 1.407356 2.145346 13 H 3.198085 4.073078 2.940924 2.143350 3.084567 14 C 1.968264 2.445815 2.374025 2.437028 2.742100 15 H 2.445815 2.651510 2.556450 3.412272 3.798965 16 H 2.374025 2.556450 3.121141 2.742097 2.599139 11 12 13 14 15 11 H 0.000000 12 C 2.149633 0.000000 13 H 2.458483 1.090508 0.000000 14 C 3.412271 1.407356 2.143350 0.000000 15 H 4.290398 2.149634 2.458486 1.089851 0.000000 16 H 3.798964 2.145346 3.084568 1.088546 1.811295 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 0.950724 1.218520 -0.254218 2 1 0 0.814484 1.299581 -1.331159 3 1 0 1.311851 2.145203 0.191451 4 6 0 1.431407 0.000005 0.260386 5 1 0 1.823207 0.000002 1.278080 6 6 0 0.950734 -1.218508 -0.254230 7 1 0 1.311874 -2.145194 0.191423 8 1 0 0.814482 -1.299557 -1.331169 9 6 0 -0.950738 1.218510 0.254218 10 1 0 -0.814495 1.299573 1.331158 11 1 0 -1.311873 2.145190 -0.191451 12 6 0 -1.431407 -0.000010 -0.260386 13 1 0 -1.823208 -0.000017 -1.278079 14 6 0 -0.950721 -1.218518 0.254229 15 1 0 -1.311851 -2.145208 -0.191423 16 1 0 -0.814468 -1.299566 1.331169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153840 4.0695248 2.4590162 ********************************************************************** 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 -- -10.18653 -10.18653 -10.18652 -10.18651 -10.16936 Alpha occ. eigenvalues -- -10.16935 -0.80655 -0.74822 -0.69937 -0.62961 Alpha occ. eigenvalues -- -0.55615 -0.54155 -0.46976 -0.44897 -0.43221 Alpha occ. eigenvalues -- -0.40027 -0.37179 -0.36419 -0.35736 -0.34744 Alpha occ. eigenvalues -- -0.33451 -0.26402 -0.19356 Alpha virt. eigenvalues -- -0.01111 0.06335 0.10946 0.11179 0.13039 Alpha virt. eigenvalues -- 0.14647 0.15194 0.15429 0.18922 0.19154 Alpha virt. eigenvalues -- 0.19793 0.19920 0.22334 0.30426 0.31677 Alpha virt. eigenvalues -- 0.35242 0.35288 0.50255 0.51125 0.51631 Alpha virt. eigenvalues -- 0.52407 0.57504 0.57621 0.60941 0.62542 Alpha virt. eigenvalues -- 0.63437 0.64916 0.66892 0.74320 0.74745 Alpha virt. eigenvalues -- 0.79557 0.80646 0.81035 0.83910 0.85960 Alpha virt. eigenvalues -- 0.86134 0.87828 0.90599 0.93796 0.94175 Alpha virt. eigenvalues -- 0.94255 0.96060 0.97657 1.04826 1.16480 Alpha virt. eigenvalues -- 1.17980 1.22308 1.24460 1.37522 1.39597 Alpha virt. eigenvalues -- 1.40537 1.52927 1.56349 1.58508 1.71510 Alpha virt. eigenvalues -- 1.73404 1.74581 1.80024 1.80933 1.89201 Alpha virt. eigenvalues -- 1.95363 2.01559 2.04007 2.08497 2.08596 Alpha virt. eigenvalues -- 2.09163 2.24268 2.24537 2.26388 2.27483 Alpha virt. eigenvalues -- 2.28688 2.29606 2.30992 2.47317 2.51673 Alpha virt. eigenvalues -- 2.58635 2.59398 2.76203 2.79176 2.81349 Alpha virt. eigenvalues -- 2.84742 4.14482 4.25314 4.26657 4.42167 Alpha virt. eigenvalues -- 4.42265 4.50735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092072 0.375396 0.359576 0.552948 -0.053276 -0.047602 2 H 0.375396 0.575599 -0.041725 -0.033099 0.005621 -0.008063 3 H 0.359576 -0.041725 0.577348 -0.028097 -0.007268 0.005479 4 C 0.552948 -0.033099 -0.028097 4.831180 0.377860 0.552948 5 H -0.053276 0.005621 -0.007268 0.377860 0.616925 -0.053276 6 C -0.047602 -0.008063 0.005479 0.552948 -0.053276 5.092073 7 H 0.005479 -0.000121 -0.000204 -0.028097 -0.007268 0.359576 8 H -0.008063 0.004815 -0.000121 -0.033099 0.005621 0.375396 9 C 0.148667 -0.023379 -0.009378 -0.040016 -0.001122 -0.021663 10 H -0.023380 0.002408 -0.002086 -0.007651 0.001523 -0.000150 11 H -0.009378 -0.002086 -0.000787 0.002167 -0.000048 0.000564 12 C -0.040016 -0.007651 0.002167 -0.055197 -0.000545 -0.040016 13 H -0.001122 0.001523 -0.000048 -0.000545 0.000027 -0.001122 14 C -0.021663 -0.000150 0.000564 -0.040016 -0.001122 0.148667 15 H 0.000564 -0.000044 -0.000002 0.002167 -0.000048 -0.009378 16 H -0.000150 0.000066 -0.000044 -0.007651 0.001523 -0.023380 7 8 9 10 11 12 1 C 0.005479 -0.008063 0.148667 -0.023380 -0.009378 -0.040016 2 H -0.000121 0.004815 -0.023379 0.002408 -0.002086 -0.007651 3 H -0.000204 -0.000121 -0.009378 -0.002086 -0.000787 0.002167 4 C -0.028097 -0.033099 -0.040016 -0.007651 0.002167 -0.055197 5 H -0.007268 0.005621 -0.001122 0.001523 -0.000048 -0.000545 6 C 0.359576 0.375396 -0.021663 -0.000150 0.000564 -0.040016 7 H 0.577348 -0.041725 0.000564 -0.000044 -0.000002 0.002167 8 H -0.041725 0.575599 -0.000150 0.000066 -0.000044 -0.007651 9 C 0.000564 -0.000150 5.092072 0.375396 0.359576 0.552948 10 H -0.000044 0.000066 0.375396 0.575599 -0.041725 -0.033099 11 H -0.000002 -0.000044 0.359576 -0.041725 0.577348 -0.028097 12 C 0.002167 -0.007651 0.552948 -0.033099 -0.028097 4.831179 13 H -0.000048 0.001523 -0.053276 0.005621 -0.007268 0.377860 14 C -0.009378 -0.023380 -0.047601 -0.008063 0.005479 0.552948 15 H -0.000787 -0.002086 0.005479 -0.000121 -0.000204 -0.028097 16 H -0.002086 0.002408 -0.008063 0.004815 -0.000121 -0.033099 13 14 15 16 1 C -0.001122 -0.021663 0.000564 -0.000150 2 H 0.001523 -0.000150 -0.000044 0.000066 3 H -0.000048 0.000564 -0.000002 -0.000044 4 C -0.000545 -0.040016 0.002167 -0.007651 5 H 0.000027 -0.001122 -0.000048 0.001523 6 C -0.001122 0.148667 -0.009378 -0.023380 7 H -0.000048 -0.009378 -0.000787 -0.002086 8 H 0.001523 -0.023380 -0.002086 0.002408 9 C -0.053276 -0.047601 0.005479 -0.008063 10 H 0.005621 -0.008063 -0.000121 0.004815 11 H -0.007268 0.005479 -0.000204 -0.000121 12 C 0.377860 0.552948 -0.028097 -0.033099 13 H 0.616925 -0.053276 -0.007268 0.005621 14 C -0.053276 5.092073 0.359576 0.375396 15 H -0.007268 0.359576 0.577347 -0.041725 16 H 0.005621 0.375396 -0.041725 0.575599 Mulliken atomic charges: 1 1 C -0.330054 2 H 0.150893 3 H 0.144625 4 C -0.045803 5 H 0.114874 6 C -0.330053 7 H 0.144625 8 H 0.150893 9 C -0.330053 10 H 0.150893 11 H 0.144625 12 C -0.045802 13 H 0.114874 14 C -0.330053 15 H 0.144625 16 H 0.150893 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034536 4 C 0.069071 6 C -0.034536 9 C -0.034536 12 C 0.069072 14 C -0.034536 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126156 2 H -0.029282 3 H -0.001761 4 C -0.199459 5 H 0.009232 6 C 0.126156 7 H -0.001760 8 H -0.029282 9 C 0.126156 10 H -0.029282 11 H -0.001760 12 C -0.199458 13 H 0.009232 14 C 0.126156 15 H -0.001760 16 H -0.029282 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095113 2 H 0.000000 3 H 0.000000 4 C -0.190227 5 H 0.000000 6 C 0.095114 7 H 0.000000 8 H 0.000000 9 C 0.095113 10 H 0.000000 11 H 0.000000 12 C -0.190227 13 H 0.000000 14 C 0.095114 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.1015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3938 YY= -35.5139 ZZ= -36.3834 XY= 0.0000 XZ= 1.6704 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2968 YY= 2.5831 ZZ= 1.7137 XY= 0.0000 XZ= 1.6704 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.1037 YYYY= -319.7606 ZZZZ= -91.3009 XXXY= -0.0002 XXXZ= 10.2088 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 1.4150 ZZZY= 0.0000 XXYY= -111.4099 XXZZ= -73.1270 YYZZ= -70.6219 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306228722636D+02 E-N=-1.003381960045D+03 KE= 2.321967188747D+02 Exact polarizability: 72.846 0.000 75.905 6.012 0.000 53.231 Approx polarizability: 136.487 0.000 119.603 14.495 0.000 78.978 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -565.6954 -0.0009 -0.0003 0.0006 20.2989 26.9613 Low frequencies --- 39.3545 194.2784 267.7160 ****** 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 -- -565.6954 194.2784 267.6826 Red. masses -- 10.4762 2.1450 7.9597 Frc consts -- 1.9752 0.0477 0.3360 IR Inten -- 0.0797 0.8671 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 3 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 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 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 9 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 10 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 11 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 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 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 16 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 4 5 6 A A A Frequencies -- 375.5352 387.5756 439.3485 Red. masses -- 1.9545 4.2983 1.7816 Frc consts -- 0.1624 0.3804 0.2026 IR Inten -- 3.3007 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 2 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 3 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 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 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 8 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 9 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 10 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 11 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 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 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 16 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 7 8 9 A A A Frequencies -- 486.7652 518.1786 780.1657 Red. masses -- 1.5361 2.7514 1.3928 Frc consts -- 0.2144 0.4353 0.4995 IR Inten -- 1.2376 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 2 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 3 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 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 -0.03 0.06 0.08 0.00 0.03 -0.02 7 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.27 0.01 0.16 8 1 -0.20 0.26 0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 9 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 10 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 11 1 0.00 -0.03 -0.23 0.05 0.01 0.04 0.27 -0.01 -0.16 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 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 0.03 0.06 -0.08 0.00 0.03 0.02 15 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 16 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 10 11 12 A A A Frequencies -- 791.3298 828.3133 882.3745 Red. masses -- 1.7470 1.1725 1.1202 Frc consts -- 0.6446 0.4740 0.5139 IR Inten -- 167.8050 0.0000 30.2995 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 2 1 -0.11 -0.04 0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 3 1 0.33 -0.03 -0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 4 6 -0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 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 0.33 0.03 -0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 8 1 -0.11 0.04 0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 9 6 0.05 -0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 10 1 -0.11 0.04 0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 11 1 0.33 0.03 -0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 12 6 -0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 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 0.33 -0.03 -0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 16 1 -0.11 -0.04 0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 13 14 15 A A A Frequencies -- 940.4035 988.8247 989.9297 Red. masses -- 1.2569 1.6823 1.1774 Frc consts -- 0.6549 0.9692 0.6798 IR Inten -- 1.0917 0.0000 18.9849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 2 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 3 1 0.19 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 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 -0.19 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 8 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 9 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 10 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 11 1 -0.19 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 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 0.19 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 16 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 16 17 18 A A A Frequencies -- 1001.9242 1036.8230 1053.2464 Red. masses -- 1.0375 1.6518 1.2836 Frc consts -- 0.6136 1.0462 0.8390 IR Inten -- 0.0000 0.2389 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 1 0.24 -0.23 -0.03 0.08 0.04 0.01 0.19 0.01 -0.02 3 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 4 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 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 0.00 7 1 0.26 0.16 0.07 0.33 0.30 0.12 0.37 0.25 0.05 8 1 -0.24 -0.23 0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 9 6 0.01 -0.01 0.02 -0.03 0.11 0.01 0.02 -0.07 0.00 10 1 0.24 0.23 -0.03 0.08 -0.04 0.01 -0.19 0.01 0.02 11 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 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 0.00 15 1 0.26 -0.16 0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 16 1 -0.24 0.23 0.03 0.08 0.04 0.01 -0.19 -0.01 0.02 19 20 21 A A A Frequencies -- 1055.6230 1126.7570 1127.2831 Red. masses -- 1.0487 1.2299 1.2087 Frc consts -- 0.6885 0.9200 0.9050 IR Inten -- 1.4571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 2 1 -0.41 0.12 0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 3 1 0.20 -0.09 0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 4 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 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 -0.05 7 1 -0.20 -0.09 -0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 8 1 0.41 0.12 -0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 9 6 0.01 -0.01 -0.02 0.06 0.02 -0.02 0.03 0.03 0.05 10 1 0.41 0.12 -0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 11 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 12 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 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 0.05 15 1 0.20 -0.09 0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 16 1 -0.41 0.12 0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 22 23 24 A A A Frequencies -- 1160.4651 1260.1045 1271.7641 Red. masses -- 1.3817 1.4092 1.8664 Frc consts -- 1.0963 1.3183 1.7785 IR Inten -- 0.5136 1.4901 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.03 3 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 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 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 8 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.03 9 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 10 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.03 11 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 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 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 16 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.03 25 26 27 A A A Frequencies -- 1297.1663 1301.7434 1439.5968 Red. masses -- 1.2881 2.0191 1.4083 Frc consts -- 1.2770 2.0158 1.7195 IR Inten -- 0.0000 1.7132 0.5890 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 3 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 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 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 8 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 9 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 10 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 11 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 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 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 16 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.5379 1549.5524 1550.5296 Red. masses -- 1.2268 1.2606 1.2375 Frc consts -- 1.5673 1.7833 1.7529 IR Inten -- 0.0000 7.3049 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 2 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 3 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 4 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 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 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 8 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 9 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 10 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 11 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 12 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 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 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 16 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.1935 1609.8686 3128.2278 Red. masses -- 1.6180 2.9465 1.0584 Frc consts -- 2.3087 4.4993 6.1021 IR Inten -- 0.0020 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 2 1 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.34 3 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 4 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 6 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 7 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.30 0.16 8 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 9 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 10 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.34 11 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 12 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 14 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 15 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.11 0.30 0.16 16 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 34 35 36 A A A Frequencies -- 3129.2522 3132.4265 3132.9428 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1074 6.1125 6.1313 IR Inten -- 25.2300 52.7553 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 2 1 -0.05 0.01 -0.30 -0.05 0.02 -0.35 0.05 -0.01 0.28 3 1 0.12 0.31 0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 6 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 7 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 8 1 -0.05 -0.01 -0.29 0.05 0.02 0.35 0.05 0.01 0.28 9 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 10 1 -0.05 -0.01 -0.30 0.05 0.02 0.35 -0.05 -0.01 -0.28 11 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 14 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 15 1 0.12 0.31 0.16 0.11 0.29 0.15 0.11 0.29 0.15 16 1 -0.05 0.01 -0.29 -0.05 0.02 -0.35 -0.05 0.01 -0.28 37 38 39 A A A Frequencies -- 3143.9941 3145.2781 3196.7999 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3394 6.3300 6.7128 IR Inten -- 21.8273 0.0000 11.1481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 2 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 3 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.30 0.14 8 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 0.05 0.03 0.34 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 11 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.30 -0.14 16 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 40 41 42 A A A Frequencies -- 3200.1151 3200.9199 3203.1447 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7238 6.7246 6.7225 IR Inten -- 0.0000 0.0000 61.9998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 3 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 8 1 0.05 0.03 0.34 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.05 -0.03 -0.34 0.05 0.03 0.36 -0.05 -0.03 -0.35 11 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 16 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 399.68720 443.47714 733.92813 X 0.99990 0.00000 0.01408 Y 0.00000 1.00000 0.00000 Z -0.01408 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21670 0.19531 0.11801 Rotational constants (GHZ): 4.51538 4.06952 2.45902 1 imaginary frequencies ignored. Zero-point vibrational energy 372965.6 (Joules/Mol) 89.14093 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.52 385.14 540.31 557.63 632.12 (Kelvin) 700.35 745.54 1122.48 1138.55 1191.76 1269.54 1353.03 1422.70 1424.29 1441.54 1491.76 1515.38 1518.80 1621.15 1621.91 1669.65 1813.01 1829.78 1866.33 1872.92 2071.26 2118.65 2229.46 2230.86 2239.01 2316.24 4500.82 4502.29 4506.86 4507.60 4523.50 4525.35 4599.48 4604.25 4605.40 4608.61 Zero-point correction= 0.142055 (Hartree/Particle) Thermal correction to Energy= 0.147977 Thermal correction to Enthalpy= 0.148922 Thermal correction to Gibbs Free Energy= 0.113168 Sum of electronic and zero-point Energies= -234.414928 Sum of electronic and thermal Energies= -234.409006 Sum of electronic and thermal Enthalpies= -234.408061 Sum of electronic and thermal Free Energies= -234.443815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.857 23.284 75.249 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.080 17.322 9.753 Vibration 1 0.635 1.848 2.187 Vibration 2 0.673 1.732 1.611 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.210 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883740D-52 -52.053676 -119.858017 Total V=0 0.193642D+14 13.287000 30.594447 Vib (Bot) 0.234185D-64 -64.630442 -148.817092 Vib (Bot) 1 0.102855D+01 0.012227 0.028154 Vib (Bot) 2 0.722830D+00 -0.140964 -0.324581 Vib (Bot) 3 0.482958D+00 -0.316090 -0.727825 Vib (Bot) 4 0.464018D+00 -0.333465 -0.767832 Vib (Bot) 5 0.393675D+00 -0.404862 -0.932228 Vib (Bot) 6 0.341589D+00 -0.466497 -1.074148 Vib (Bot) 7 0.312022D+00 -0.505814 -1.164681 Vib (V=0) 0.513137D+01 0.710233 1.635373 Vib (V=0) 1 0.164364D+01 0.215808 0.496916 Vib (V=0) 2 0.137891D+01 0.139536 0.321294 Vib (V=0) 3 0.119516D+01 0.077426 0.178281 Vib (V=0) 4 0.118214D+01 0.072668 0.167325 Vib (V=0) 5 0.113638D+01 0.055524 0.127848 Vib (V=0) 6 0.110554D+01 0.043576 0.100337 Vib (V=0) 7 0.108937D+01 0.037176 0.085600 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129113D+06 5.110969 11.768441 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031893 0.000080888 -0.000004623 2 1 -0.000001992 0.000005468 -0.000015936 3 1 -0.000002909 0.000010466 0.000008392 4 6 0.000059805 0.000000444 0.000038513 5 1 -0.000004353 -0.000000057 0.000012967 6 6 -0.000032031 -0.000081650 -0.000004166 7 1 -0.000003055 -0.000010158 0.000008457 8 1 -0.000001755 -0.000005399 -0.000016187 9 6 0.000032429 0.000080892 0.000004356 10 1 0.000001781 0.000005456 0.000016084 11 1 0.000002808 0.000010377 -0.000008330 12 6 -0.000059982 0.000000406 -0.000038486 13 1 0.000004391 -0.000000067 -0.000012944 14 6 0.000031980 -0.000081492 0.000004290 15 1 0.000003016 -0.000010172 -0.000008522 16 1 0.000001760 -0.000005403 0.000016134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081650 RMS 0.000029934 1|1|UNPC-CHWS-268|Freq|RB3LYP|6-31G(d)|C6H10|RG2010|11-Mar-2013|0||# o pt=(calcall,ts) freq b3lyp/6-31g(d)||Chair_TS_Opt||0,1|C,0.9529182454, 1.218298159,-0.2469177088|H,0.824913951,1.2994101838,-1.3248644117|H,1 .3108814752,2.1448798043,0.2015061026|C,1.4293434171,-0.000350386,0.27 13168192|H,1.8133732906,-0.0004711504,1.2919676535|C,0.9522862677,-1.2 187294133,-0.2469680876|H,1.3097741136,-2.145517039,0.2014104011|H,0.8 242270064,-1.2997279641,-1.3249164391|C,-0.9523643971,1.2187825016,0.2 470074849|H,-0.8243150953,1.2997943474,1.3249561417|H,-1.3098476253,2. 1455635879,-0.2013871963|C,-1.4294178682,0.0003964491,-0.2712660281|H, 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75,0.00000540,0.00001619,-0.00003243,-0.00008089,-0.00000436,-0.000001 78,-0.00000546,-0.00001608,-0.00000281,-0.00001038,0.00000833,0.000059 98,-0.00000041,0.00003849,-0.00000439,0.00000007,0.00001294,-0.0000319 8,0.00008149,-0.00000429,-0.00000302,0.00001017,0.00000852,-0.00000176 ,0.00000540,-0.00001613|||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 4 minutes 35.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 13:11:45 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=1/1,2,3; 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: C:\G09W\Scratch\Gau-1740.chk ------------ Chair_TS_Opt ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9529182454,1.218298159,-0.2469177088 H,0,0.824913951,1.2994101838,-1.3248644117 H,0,1.3108814752,2.1448798043,0.2015061026 C,0,1.4293434171,-0.000350386,0.2713168192 H,0,1.8133732906,-0.0004711504,1.2919676535 C,0,0.9522862677,-1.2187294133,-0.2469680876 H,0,1.3097741136,-2.145517039,0.2014104011 H,0,0.8242270064,-1.2997279641,-1.3249164391 C,0,-0.9523643971,1.2187825016,0.2470074849 H,0,-0.8243150953,1.2997943474,1.3249561417 H,0,-1.3098476253,2.1455635879,-0.2013871963 C,0,-1.4294178682,0.0003964491,-0.2712660281 H,0,-1.8134488171,0.0005067289,-1.2919164942 C,0,-0.9529897464,-1.2182454095,0.2469798186 H,0,-1.3109560124,-2.1448341864,-0.2014277216 H,0,-0.8249722053,-1.2993442132,1.3249256661 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4074 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9683 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.374 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4458 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.374 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.4458 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.4074 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.9683 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4458 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.374 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4458 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.374 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0885 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.4074 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.4074 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5023 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9679 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 124.4077 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 83.1883 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.2612 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 86.8052 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 88.5034 calculate D2E/DX2 analytically ! ! A8 A(4,1,9) 103.6211 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 92.2545 calculate D2E/DX2 analytically ! ! A10 A(4,1,11) 129.392 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 44.1162 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 117.6425 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 119.9524 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 117.6425 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 118.2613 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 117.9681 calculate D2E/DX2 analytically ! ! A17 A(4,6,14) 103.6208 calculate D2E/DX2 analytically ! ! A18 A(4,6,15) 129.3917 calculate D2E/DX2 analytically ! ! A19 A(4,6,16) 92.2537 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 112.5022 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 88.5029 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 86.8058 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 83.1888 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 124.4077 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 44.1161 calculate D2E/DX2 analytically ! ! A26 A(1,9,12) 103.621 calculate D2E/DX2 analytically ! ! A27 A(2,9,3) 44.1161 calculate D2E/DX2 analytically ! ! A28 A(2,9,10) 124.4075 calculate D2E/DX2 analytically ! ! A29 A(2,9,11) 86.8052 calculate D2E/DX2 analytically ! ! A30 A(2,9,12) 92.2545 calculate D2E/DX2 analytically ! ! A31 A(3,9,10) 83.1881 calculate D2E/DX2 analytically ! ! A32 A(3,9,11) 88.5034 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 129.3919 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 112.5023 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 117.968 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 118.2613 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 117.6425 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 119.9524 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 117.6426 calculate D2E/DX2 analytically ! ! A40 A(6,14,12) 103.6208 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 44.1161 calculate D2E/DX2 analytically ! ! A42 A(7,14,12) 129.3917 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 88.5029 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 83.1888 calculate D2E/DX2 analytically ! ! A45 A(8,14,12) 92.2537 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 86.8058 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 124.4077 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 118.2613 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 117.968 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 112.5022 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 163.6247 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -41.3814 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 22.5999 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.5938 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -89.7843 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 65.2096 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) -64.9839 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) 90.01 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -91.1705 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 63.8235 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,12) -54.0329 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) -177.5943 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) 41.3806 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,14) -65.2103 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,15) -63.8249 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,16) -90.0103 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -22.6004 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,8) -163.6255 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,14) 89.7836 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,15) 91.169 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,16) 64.9836 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.0343 calculate D2E/DX2 analytically ! ! D23 D(1,9,12,13) -89.7844 calculate D2E/DX2 analytically ! ! D24 D(1,9,12,14) 65.2096 calculate D2E/DX2 analytically ! ! D25 D(2,9,12,13) -64.984 calculate D2E/DX2 analytically ! ! D26 D(2,9,12,14) 90.01 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,13) -91.1706 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,14) 63.8234 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 163.6248 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -41.3812 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 22.5997 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 177.5937 calculate D2E/DX2 analytically ! ! D33 D(9,12,14,6) -65.2103 calculate D2E/DX2 analytically ! ! D34 D(9,12,14,7) -63.8249 calculate D2E/DX2 analytically ! ! D35 D(9,12,14,8) -90.0104 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,15) -177.5944 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,16) 41.3806 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,6) 89.7837 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,7) 91.1691 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,8) 64.9836 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -22.6004 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -163.6254 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952918 1.218298 -0.246918 2 1 0 0.824914 1.299410 -1.324864 3 1 0 1.310881 2.144880 0.201506 4 6 0 1.429343 -0.000350 0.271317 5 1 0 1.813373 -0.000471 1.291968 6 6 0 0.952286 -1.218729 -0.246968 7 1 0 1.309774 -2.145517 0.201410 8 1 0 0.824227 -1.299728 -1.324916 9 6 0 -0.952364 1.218783 0.247007 10 1 0 -0.824315 1.299794 1.324956 11 1 0 -1.309848 2.145564 -0.201387 12 6 0 -1.429418 0.000396 -0.271266 13 1 0 -1.813449 0.000507 -1.291916 14 6 0 -0.952990 -1.218245 0.246980 15 1 0 -1.310956 -2.144834 -0.201428 16 1 0 -0.824972 -1.299344 1.324926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088546 0.000000 3 H 1.089851 1.811295 0.000000 4 C 1.407356 2.145345 2.149632 0.000000 5 H 2.143350 3.084567 2.458482 1.090508 0.000000 6 C 2.437028 2.742100 3.412270 1.407356 2.143350 7 H 3.412272 3.798964 4.290397 2.149633 2.458485 8 H 2.742097 2.599138 3.798963 2.145346 3.084568 9 C 1.968264 2.374026 2.445814 2.675707 3.198097 10 H 2.374023 3.121139 2.556438 2.807046 2.940949 11 H 2.445813 2.556440 2.651517 3.511633 4.073093 12 C 2.675706 2.807048 3.511633 2.909796 3.599916 13 H 3.198097 2.940951 4.073093 3.599917 4.453122 14 C 3.132597 3.459801 4.054355 2.675700 3.198084 15 H 4.054362 4.205576 5.043613 3.511629 4.073077 16 H 3.459785 4.061654 4.205547 2.807030 2.940922 6 7 8 9 10 6 C 0.000000 7 H 1.089851 0.000000 8 H 1.088546 1.811295 0.000000 9 C 3.132598 4.054363 3.459786 0.000000 10 H 3.459801 4.205575 4.061654 1.088546 0.000000 11 H 4.054355 5.043613 4.205547 1.089851 1.811296 12 C 2.675700 3.511629 2.807030 1.407356 2.145346 13 H 3.198085 4.073078 2.940924 2.143350 3.084567 14 C 1.968264 2.445815 2.374025 2.437028 2.742100 15 H 2.445815 2.651510 2.556450 3.412272 3.798965 16 H 2.374025 2.556450 3.121141 2.742097 2.599139 11 12 13 14 15 11 H 0.000000 12 C 2.149633 0.000000 13 H 2.458483 1.090508 0.000000 14 C 3.412271 1.407356 2.143350 0.000000 15 H 4.290398 2.149634 2.458486 1.089851 0.000000 16 H 3.798964 2.145346 3.084568 1.088546 1.811295 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 0.950724 1.218520 -0.254218 2 1 0 0.814484 1.299581 -1.331159 3 1 0 1.311851 2.145203 0.191451 4 6 0 1.431407 0.000005 0.260386 5 1 0 1.823207 0.000002 1.278080 6 6 0 0.950734 -1.218508 -0.254230 7 1 0 1.311874 -2.145194 0.191423 8 1 0 0.814482 -1.299557 -1.331169 9 6 0 -0.950738 1.218510 0.254218 10 1 0 -0.814495 1.299573 1.331158 11 1 0 -1.311873 2.145190 -0.191451 12 6 0 -1.431407 -0.000010 -0.260386 13 1 0 -1.823208 -0.000017 -1.278079 14 6 0 -0.950721 -1.218518 0.254229 15 1 0 -1.311851 -2.145208 -0.191423 16 1 0 -0.814468 -1.299566 1.331169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153840 4.0695248 2.4590162 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 230.6228722636 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 Initial guess read from the checkpoint file: C:\G09W\Scratch\Gau-1740.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556982954 A.U. after 1 cycles Convg = 0.2627D-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= 1.24D+02 8.84D+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= 2.03D+01 8.81D-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= 1.81D-04 2.60D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.16D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.08D-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 -- -10.18653 -10.18653 -10.18652 -10.18651 -10.16936 Alpha occ. eigenvalues -- -10.16935 -0.80655 -0.74822 -0.69937 -0.62961 Alpha occ. eigenvalues -- -0.55615 -0.54155 -0.46976 -0.44897 -0.43221 Alpha occ. eigenvalues -- -0.40027 -0.37179 -0.36419 -0.35736 -0.34744 Alpha occ. eigenvalues -- -0.33451 -0.26402 -0.19356 Alpha virt. eigenvalues -- -0.01111 0.06335 0.10946 0.11179 0.13039 Alpha virt. eigenvalues -- 0.14647 0.15194 0.15429 0.18922 0.19154 Alpha virt. eigenvalues -- 0.19793 0.19920 0.22334 0.30426 0.31677 Alpha virt. eigenvalues -- 0.35242 0.35288 0.50255 0.51125 0.51631 Alpha virt. eigenvalues -- 0.52407 0.57504 0.57621 0.60941 0.62542 Alpha virt. eigenvalues -- 0.63437 0.64916 0.66892 0.74320 0.74745 Alpha virt. eigenvalues -- 0.79557 0.80646 0.81035 0.83910 0.85960 Alpha virt. eigenvalues -- 0.86134 0.87828 0.90599 0.93796 0.94175 Alpha virt. eigenvalues -- 0.94255 0.96060 0.97657 1.04826 1.16480 Alpha virt. eigenvalues -- 1.17980 1.22308 1.24460 1.37522 1.39597 Alpha virt. eigenvalues -- 1.40537 1.52927 1.56349 1.58508 1.71510 Alpha virt. eigenvalues -- 1.73404 1.74581 1.80024 1.80933 1.89201 Alpha virt. eigenvalues -- 1.95363 2.01559 2.04007 2.08497 2.08596 Alpha virt. eigenvalues -- 2.09163 2.24268 2.24537 2.26388 2.27483 Alpha virt. eigenvalues -- 2.28688 2.29606 2.30992 2.47317 2.51673 Alpha virt. eigenvalues -- 2.58635 2.59398 2.76203 2.79176 2.81349 Alpha virt. eigenvalues -- 2.84742 4.14482 4.25314 4.26657 4.42167 Alpha virt. eigenvalues -- 4.42265 4.50735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092073 0.375396 0.359576 0.552948 -0.053276 -0.047602 2 H 0.375396 0.575599 -0.041725 -0.033099 0.005621 -0.008063 3 H 0.359576 -0.041725 0.577348 -0.028097 -0.007268 0.005479 4 C 0.552948 -0.033099 -0.028097 4.831180 0.377860 0.552948 5 H -0.053276 0.005621 -0.007268 0.377860 0.616925 -0.053276 6 C -0.047602 -0.008063 0.005479 0.552948 -0.053276 5.092072 7 H 0.005479 -0.000121 -0.000204 -0.028097 -0.007268 0.359576 8 H -0.008063 0.004815 -0.000121 -0.033099 0.005621 0.375396 9 C 0.148667 -0.023380 -0.009378 -0.040016 -0.001122 -0.021663 10 H -0.023380 0.002408 -0.002086 -0.007651 0.001523 -0.000150 11 H -0.009378 -0.002086 -0.000787 0.002167 -0.000048 0.000564 12 C -0.040016 -0.007651 0.002167 -0.055197 -0.000545 -0.040016 13 H -0.001122 0.001523 -0.000048 -0.000545 0.000027 -0.001122 14 C -0.021663 -0.000150 0.000564 -0.040016 -0.001122 0.148667 15 H 0.000564 -0.000044 -0.000002 0.002167 -0.000048 -0.009378 16 H -0.000150 0.000066 -0.000044 -0.007651 0.001523 -0.023380 7 8 9 10 11 12 1 C 0.005479 -0.008063 0.148667 -0.023380 -0.009378 -0.040016 2 H -0.000121 0.004815 -0.023380 0.002408 -0.002086 -0.007651 3 H -0.000204 -0.000121 -0.009378 -0.002086 -0.000787 0.002167 4 C -0.028097 -0.033099 -0.040016 -0.007651 0.002167 -0.055197 5 H -0.007268 0.005621 -0.001122 0.001523 -0.000048 -0.000545 6 C 0.359576 0.375396 -0.021663 -0.000150 0.000564 -0.040016 7 H 0.577348 -0.041725 0.000564 -0.000044 -0.000002 0.002167 8 H -0.041725 0.575599 -0.000150 0.000066 -0.000044 -0.007651 9 C 0.000564 -0.000150 5.092072 0.375396 0.359576 0.552948 10 H -0.000044 0.000066 0.375396 0.575599 -0.041725 -0.033099 11 H -0.000002 -0.000044 0.359576 -0.041725 0.577348 -0.028097 12 C 0.002167 -0.007651 0.552948 -0.033099 -0.028097 4.831179 13 H -0.000048 0.001523 -0.053276 0.005621 -0.007268 0.377860 14 C -0.009378 -0.023380 -0.047601 -0.008063 0.005479 0.552948 15 H -0.000787 -0.002086 0.005479 -0.000121 -0.000204 -0.028097 16 H -0.002086 0.002408 -0.008063 0.004815 -0.000121 -0.033099 13 14 15 16 1 C -0.001122 -0.021663 0.000564 -0.000150 2 H 0.001523 -0.000150 -0.000044 0.000066 3 H -0.000048 0.000564 -0.000002 -0.000044 4 C -0.000545 -0.040016 0.002167 -0.007651 5 H 0.000027 -0.001122 -0.000048 0.001523 6 C -0.001122 0.148667 -0.009378 -0.023380 7 H -0.000048 -0.009378 -0.000787 -0.002086 8 H 0.001523 -0.023380 -0.002086 0.002408 9 C -0.053276 -0.047601 0.005479 -0.008063 10 H 0.005621 -0.008063 -0.000121 0.004815 11 H -0.007268 0.005479 -0.000204 -0.000121 12 C 0.377860 0.552948 -0.028097 -0.033099 13 H 0.616925 -0.053276 -0.007268 0.005621 14 C -0.053276 5.092072 0.359576 0.375396 15 H -0.007268 0.359576 0.577347 -0.041725 16 H 0.005621 0.375396 -0.041725 0.575599 Mulliken atomic charges: 1 1 C -0.330054 2 H 0.150893 3 H 0.144625 4 C -0.045802 5 H 0.114874 6 C -0.330053 7 H 0.144625 8 H 0.150892 9 C -0.330054 10 H 0.150893 11 H 0.144625 12 C -0.045802 13 H 0.114874 14 C -0.330053 15 H 0.144625 16 H 0.150892 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034536 4 C 0.069072 6 C -0.034535 9 C -0.034536 12 C 0.069072 14 C -0.034536 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126156 2 H -0.029282 3 H -0.001761 4 C -0.199459 5 H 0.009232 6 C 0.126157 7 H -0.001760 8 H -0.029282 9 C 0.126155 10 H -0.029282 11 H -0.001760 12 C -0.199459 13 H 0.009232 14 C 0.126156 15 H -0.001760 16 H -0.029282 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095113 2 H 0.000000 3 H 0.000000 4 C -0.190227 5 H 0.000000 6 C 0.095114 7 H 0.000000 8 H 0.000000 9 C 0.095113 10 H 0.000000 11 H 0.000000 12 C -0.190227 13 H 0.000000 14 C 0.095114 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.1015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3938 YY= -35.5139 ZZ= -36.3834 XY= 0.0000 XZ= 1.6704 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2968 YY= 2.5831 ZZ= 1.7137 XY= 0.0000 XZ= 1.6704 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.1037 YYYY= -319.7606 ZZZZ= -91.3009 XXXY= -0.0002 XXXZ= 10.2088 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 1.4150 ZZZY= 0.0000 XXYY= -111.4099 XXZZ= -73.1270 YYZZ= -70.6219 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306228722636D+02 E-N=-1.003381959873D+03 KE= 2.321967188117D+02 Exact polarizability: 72.846 0.000 75.905 6.012 0.000 53.231 Approx polarizability: 136.487 0.000 119.603 14.495 0.000 78.978 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 --- -565.6954 0.0007 0.0009 0.0010 20.2988 26.9613 Low frequencies --- 39.3545 194.2784 267.7160 ****** 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 -- -565.6954 194.2784 267.6826 Red. masses -- 10.4762 2.1450 7.9597 Frc consts -- 1.9752 0.0477 0.3360 IR Inten -- 0.0797 0.8671 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 3 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 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 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 9 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 10 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 11 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 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 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 16 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 4 5 6 A A A Frequencies -- 375.5352 387.5756 439.3485 Red. masses -- 1.9545 4.2983 1.7816 Frc consts -- 0.1624 0.3804 0.2026 IR Inten -- 3.3007 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 2 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 3 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 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 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 8 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 9 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 10 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 11 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 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 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 16 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 7 8 9 A A A Frequencies -- 486.7652 518.1786 780.1657 Red. masses -- 1.5361 2.7514 1.3928 Frc consts -- 0.2144 0.4353 0.4995 IR Inten -- 1.2376 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 2 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 3 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 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 -0.03 0.06 0.08 0.00 0.03 -0.02 7 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.27 0.01 0.16 8 1 -0.20 0.26 0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 9 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 10 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 11 1 0.00 -0.03 -0.23 0.05 0.01 0.04 0.27 -0.01 -0.16 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 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 0.03 0.06 -0.08 0.00 0.03 0.02 15 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 16 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 10 11 12 A A A Frequencies -- 791.3298 828.3133 882.3745 Red. masses -- 1.7470 1.1725 1.1202 Frc consts -- 0.6446 0.4740 0.5139 IR Inten -- 167.8050 0.0000 30.2995 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 2 1 -0.11 -0.04 0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 3 1 0.33 -0.03 -0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 4 6 -0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 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 0.33 0.03 -0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 8 1 -0.11 0.04 0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 9 6 0.05 -0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 10 1 -0.11 0.04 0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 11 1 0.33 0.03 -0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 12 6 -0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 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 0.33 -0.03 -0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 16 1 -0.11 -0.04 0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 13 14 15 A A A Frequencies -- 940.4035 988.8247 989.9298 Red. masses -- 1.2569 1.6823 1.1774 Frc consts -- 0.6549 0.9692 0.6798 IR Inten -- 1.0917 0.0000 18.9849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 2 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 3 1 0.19 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 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 -0.19 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 8 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 9 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 10 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 11 1 -0.19 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 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 0.19 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 16 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 16 17 18 A A A Frequencies -- 1001.9242 1036.8230 1053.2464 Red. masses -- 1.0375 1.6518 1.2836 Frc consts -- 0.6136 1.0462 0.8390 IR Inten -- 0.0000 0.2389 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 1 0.24 -0.23 -0.03 0.08 0.04 0.01 0.19 0.01 -0.02 3 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 4 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 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 0.00 7 1 0.26 0.16 0.07 0.33 0.30 0.12 0.37 0.25 0.05 8 1 -0.24 -0.23 0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 9 6 0.01 -0.01 0.02 -0.03 0.11 0.01 0.02 -0.07 0.00 10 1 0.24 0.23 -0.03 0.08 -0.04 0.01 -0.19 0.01 0.02 11 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 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 0.00 15 1 0.26 -0.16 0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 16 1 -0.24 0.23 0.03 0.08 0.04 0.01 -0.19 -0.01 0.02 19 20 21 A A A Frequencies -- 1055.6231 1126.7570 1127.2831 Red. masses -- 1.0487 1.2299 1.2087 Frc consts -- 0.6885 0.9200 0.9050 IR Inten -- 1.4571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 2 1 -0.41 0.12 0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 3 1 0.20 -0.09 0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 4 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 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 -0.05 7 1 -0.20 -0.09 -0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 8 1 0.41 0.12 -0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 9 6 0.01 -0.01 -0.02 0.06 0.02 -0.02 0.03 0.03 0.05 10 1 0.41 0.12 -0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 11 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 12 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 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 0.05 15 1 0.20 -0.09 0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 16 1 -0.41 0.12 0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 22 23 24 A A A Frequencies -- 1160.4651 1260.1045 1271.7641 Red. masses -- 1.3817 1.4092 1.8664 Frc consts -- 1.0963 1.3183 1.7785 IR Inten -- 0.5136 1.4901 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.03 3 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 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 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 8 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.03 9 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 10 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.03 11 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 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 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 16 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.03 25 26 27 A A A Frequencies -- 1297.1664 1301.7434 1439.5969 Red. masses -- 1.2881 2.0191 1.4083 Frc consts -- 1.2770 2.0158 1.7195 IR Inten -- 0.0000 1.7132 0.5890 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 3 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 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 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 8 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 9 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 10 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 11 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 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 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 16 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.5380 1549.5524 1550.5296 Red. masses -- 1.2268 1.2606 1.2375 Frc consts -- 1.5673 1.7833 1.7529 IR Inten -- 0.0000 7.3049 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 2 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 3 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 4 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 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 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 8 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 9 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 10 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 11 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 12 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 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 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 16 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.1935 1609.8686 3128.2278 Red. masses -- 1.6180 2.9465 1.0584 Frc consts -- 2.3087 4.4993 6.1021 IR Inten -- 0.0020 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 2 1 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.34 3 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 4 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 6 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 7 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.30 0.16 8 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 9 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 10 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.34 11 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 12 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 14 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 15 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.11 0.30 0.16 16 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 34 35 36 A A A Frequencies -- 3129.2522 3132.4265 3132.9428 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1074 6.1125 6.1313 IR Inten -- 25.2300 52.7553 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 2 1 -0.05 0.01 -0.30 -0.05 0.02 -0.35 0.05 -0.01 0.28 3 1 0.12 0.31 0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 6 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 7 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 8 1 -0.05 -0.01 -0.29 0.05 0.02 0.35 0.05 0.01 0.28 9 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 10 1 -0.05 -0.01 -0.30 0.05 0.02 0.35 -0.05 -0.01 -0.28 11 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 14 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 15 1 0.12 0.31 0.16 0.11 0.29 0.15 0.11 0.29 0.15 16 1 -0.05 0.01 -0.29 -0.05 0.02 -0.35 -0.05 0.01 -0.28 37 38 39 A A A Frequencies -- 3143.9941 3145.2781 3196.7999 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3394 6.3300 6.7128 IR Inten -- 21.8273 0.0000 11.1481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 2 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 3 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.30 0.14 8 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 0.05 0.03 0.34 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 11 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.30 -0.14 16 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 40 41 42 A A A Frequencies -- 3200.1151 3200.9199 3203.1447 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7238 6.7246 6.7225 IR Inten -- 0.0000 0.0000 61.9998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 3 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 8 1 0.05 0.03 0.34 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.05 -0.03 -0.34 0.05 0.03 0.36 -0.05 -0.03 -0.35 11 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 16 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 399.68720 443.47714 733.92813 X 0.99990 0.00000 0.01408 Y 0.00000 1.00000 0.00000 Z -0.01408 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21670 0.19531 0.11801 Rotational constants (GHZ): 4.51538 4.06952 2.45902 1 imaginary frequencies ignored. Zero-point vibrational energy 372965.6 (Joules/Mol) 89.14093 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.52 385.14 540.31 557.63 632.12 (Kelvin) 700.35 745.54 1122.48 1138.55 1191.76 1269.54 1353.03 1422.70 1424.29 1441.54 1491.76 1515.38 1518.80 1621.15 1621.91 1669.65 1813.01 1829.78 1866.33 1872.92 2071.26 2118.65 2229.46 2230.86 2239.01 2316.24 4500.82 4502.29 4506.86 4507.60 4523.50 4525.35 4599.48 4604.25 4605.40 4608.61 Zero-point correction= 0.142055 (Hartree/Particle) Thermal correction to Energy= 0.147977 Thermal correction to Enthalpy= 0.148922 Thermal correction to Gibbs Free Energy= 0.113168 Sum of electronic and zero-point Energies= -234.414928 Sum of electronic and thermal Energies= -234.409006 Sum of electronic and thermal Enthalpies= -234.408061 Sum of electronic and thermal Free Energies= -234.443815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.857 23.284 75.249 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.080 17.322 9.753 Vibration 1 0.635 1.848 2.187 Vibration 2 0.673 1.732 1.611 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.210 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883740D-52 -52.053676 -119.858018 Total V=0 0.193642D+14 13.287000 30.594447 Vib (Bot) 0.234184D-64 -64.630442 -148.817092 Vib (Bot) 1 0.102855D+01 0.012227 0.028154 Vib (Bot) 2 0.722830D+00 -0.140964 -0.324581 Vib (Bot) 3 0.482958D+00 -0.316090 -0.727825 Vib (Bot) 4 0.464018D+00 -0.333465 -0.767832 Vib (Bot) 5 0.393675D+00 -0.404862 -0.932228 Vib (Bot) 6 0.341589D+00 -0.466497 -1.074148 Vib (Bot) 7 0.312022D+00 -0.505814 -1.164681 Vib (V=0) 0.513137D+01 0.710233 1.635373 Vib (V=0) 1 0.164364D+01 0.215808 0.496916 Vib (V=0) 2 0.137891D+01 0.139536 0.321294 Vib (V=0) 3 0.119516D+01 0.077426 0.178281 Vib (V=0) 4 0.118214D+01 0.072668 0.167325 Vib (V=0) 5 0.113638D+01 0.055524 0.127848 Vib (V=0) 6 0.110554D+01 0.043576 0.100337 Vib (V=0) 7 0.108937D+01 0.037176 0.085600 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129113D+06 5.110969 11.768441 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031884 0.000080886 -0.000004615 2 1 -0.000001997 0.000005473 -0.000015947 3 1 -0.000002905 0.000010481 0.000008397 4 6 0.000059794 0.000000381 0.000038513 5 1 -0.000004355 -0.000000047 0.000012962 6 6 -0.000032023 -0.000081634 -0.000004164 7 1 -0.000003061 -0.000010141 0.000008450 8 1 -0.000001753 -0.000005396 -0.000016177 9 6 0.000032437 0.000080906 0.000004355 10 1 0.000001783 0.000005459 0.000016094 11 1 0.000002803 0.000010394 -0.000008337 12 6 -0.000059994 0.000000343 -0.000038487 13 1 0.000004390 -0.000000057 -0.000012946 14 6 0.000031988 -0.000081492 0.000004295 15 1 0.000003020 -0.000010156 -0.000008517 16 1 0.000001756 -0.000005399 0.000016123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081634 RMS 0.000029934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102297 RMS 0.000019697 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01960 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01526 0.01738 0.01807 0.01868 Eigenvalues --- 0.02090 0.02360 0.02417 0.02423 0.02626 Eigenvalues --- 0.04099 0.05828 0.06361 0.07190 0.07508 Eigenvalues --- 0.08591 0.08759 0.09068 0.09326 0.10863 Eigenvalues --- 0.10884 0.11465 0.13840 0.25479 0.25621 Eigenvalues --- 0.27656 0.28562 0.28635 0.29552 0.30268 Eigenvalues --- 0.32780 0.33940 0.34587 0.34987 0.38963 Eigenvalues --- 0.45164 0.47120 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R6 R16 1 -0.36274 0.36274 0.23097 0.23097 -0.23097 R14 R17 R15 R7 R5 1 -0.23097 -0.13743 -0.13743 0.13743 0.13743 Angle between quadratic step and forces= 78.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020543 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05705 0.00001 0.00000 0.00007 0.00007 2.05712 R2 2.05952 0.00001 0.00000 0.00004 0.00004 2.05956 R3 2.65952 0.00010 0.00000 0.00031 0.00031 2.65983 R4 3.71948 -0.00001 0.00000 -0.00124 -0.00124 3.71824 R5 4.48625 0.00000 0.00000 -0.00073 -0.00073 4.48552 R6 4.62192 0.00000 0.00000 -0.00098 -0.00098 4.62093 R7 4.48626 0.00000 0.00000 -0.00074 -0.00074 4.48552 R8 4.62192 0.00000 0.00000 -0.00099 -0.00099 4.62093 R9 2.06076 0.00001 0.00000 0.00002 0.00002 2.06078 R10 2.65952 0.00010 0.00000 0.00031 0.00031 2.65983 R11 2.05952 0.00001 0.00000 0.00004 0.00004 2.05956 R12 2.05705 0.00001 0.00000 0.00007 0.00007 2.05712 R13 3.71948 -0.00001 0.00000 -0.00124 -0.00124 3.71824 R14 4.62192 0.00000 0.00000 -0.00099 -0.00099 4.62093 R15 4.48626 0.00000 0.00000 -0.00073 -0.00073 4.48552 R16 4.62192 0.00000 0.00000 -0.00099 -0.00099 4.62093 R17 4.48626 0.00000 0.00000 -0.00073 -0.00073 4.48552 R18 2.05705 0.00001 0.00000 0.00007 0.00007 2.05712 R19 2.05952 0.00001 0.00000 0.00004 0.00004 2.05956 R20 2.65952 0.00010 0.00000 0.00031 0.00031 2.65983 R21 2.06076 0.00001 0.00000 0.00002 0.00002 2.06078 R22 2.65952 0.00010 0.00000 0.00031 0.00031 2.65983 R23 2.05952 0.00001 0.00000 0.00004 0.00004 2.05956 R24 2.05705 0.00001 0.00000 0.00007 0.00007 2.05712 A1 1.96353 0.00000 0.00000 -0.00011 -0.00011 1.96342 A2 2.05893 0.00000 0.00000 -0.00005 -0.00005 2.05888 A3 2.17132 0.00000 0.00000 0.00025 0.00025 2.17158 A4 1.45191 0.00000 0.00000 0.00002 0.00002 1.45192 A5 2.06405 0.00001 0.00000 -0.00014 -0.00014 2.06391 A6 1.51504 -0.00001 0.00000 -0.00010 -0.00010 1.51494 A7 1.54468 0.00000 0.00000 0.00010 0.00010 1.54478 A8 1.80853 0.00000 0.00000 0.00021 0.00021 1.80874 A9 1.61015 0.00000 0.00000 0.00026 0.00026 1.61041 A10 2.25832 0.00000 0.00000 0.00031 0.00031 2.25863 A11 0.76997 0.00000 0.00000 0.00015 0.00015 0.77012 A12 2.05325 -0.00001 0.00000 -0.00011 -0.00011 2.05314 A13 2.09356 0.00001 0.00000 0.00000 0.00000 2.09356 A14 2.05325 -0.00001 0.00000 -0.00011 -0.00011 2.05314 A15 2.06405 0.00001 0.00000 -0.00014 -0.00014 2.06391 A16 2.05893 0.00000 0.00000 -0.00005 -0.00005 2.05888 A17 1.80852 0.00000 0.00000 0.00022 0.00022 1.80874 A18 2.25831 0.00000 0.00000 0.00032 0.00032 2.25863 A19 1.61013 0.00000 0.00000 0.00028 0.00028 1.61041 A20 1.96353 0.00000 0.00000 -0.00011 -0.00011 1.96342 A21 1.54467 0.00000 0.00000 0.00011 0.00011 1.54478 A22 1.51505 -0.00001 0.00000 -0.00011 -0.00011 1.51494 A23 1.45192 0.00000 0.00000 0.00001 0.00001 1.45193 A24 2.17132 0.00000 0.00000 0.00025 0.00025 2.17158 A25 0.76997 0.00000 0.00000 0.00015 0.00015 0.77012 A26 1.80853 0.00000 0.00000 0.00021 0.00021 1.80874 A27 0.76997 0.00000 0.00000 0.00015 0.00015 0.77012 A28 2.17132 0.00000 0.00000 0.00026 0.00026 2.17158 A29 1.51504 0.00000 0.00000 -0.00010 -0.00010 1.51494 A30 1.61014 0.00000 0.00000 0.00026 0.00026 1.61041 A31 1.45191 0.00000 0.00000 0.00002 0.00002 1.45192 A32 1.54468 0.00000 0.00000 0.00010 0.00010 1.54478 A33 2.25831 0.00000 0.00000 0.00031 0.00031 2.25863 A34 1.96354 0.00000 0.00000 -0.00011 -0.00011 1.96342 A35 2.05893 0.00000 0.00000 -0.00005 -0.00005 2.05888 A36 2.06405 0.00001 0.00000 -0.00014 -0.00014 2.06391 A37 2.05325 -0.00001 0.00000 -0.00011 -0.00011 2.05314 A38 2.09357 0.00001 0.00000 0.00000 -0.00001 2.09356 A39 2.05325 -0.00001 0.00000 -0.00011 -0.00011 2.05314 A40 1.80852 0.00000 0.00000 0.00022 0.00022 1.80874 A41 0.76997 0.00000 0.00000 0.00015 0.00015 0.77012 A42 2.25831 0.00000 0.00000 0.00032 0.00032 2.25863 A43 1.54467 0.00000 0.00000 0.00011 0.00011 1.54478 A44 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A45 1.61013 0.00000 0.00000 0.00028 0.00028 1.61041 A46 1.51505 -0.00001 0.00000 -0.00011 -0.00011 1.51494 A47 2.17132 0.00000 0.00000 0.00025 0.00025 2.17158 A48 2.06405 0.00001 0.00000 -0.00014 -0.00014 2.06391 A49 2.05893 0.00000 0.00000 -0.00005 -0.00005 2.05888 A50 1.96353 0.00000 0.00000 -0.00011 -0.00011 1.96342 D1 2.85579 0.00000 0.00000 -0.00020 -0.00020 2.85559 D2 -0.72224 0.00000 0.00000 -0.00077 -0.00077 -0.72302 D3 0.39444 0.00000 0.00000 0.00031 0.00031 0.39475 D4 3.09960 0.00000 0.00000 -0.00027 -0.00027 3.09933 D5 -1.56703 0.00000 0.00000 0.00015 0.00015 -1.56688 D6 1.13812 0.00000 0.00000 -0.00042 -0.00042 1.13770 D7 -1.13418 0.00001 0.00000 0.00029 0.00029 -1.13390 D8 1.57097 0.00000 0.00000 -0.00029 -0.00029 1.57068 D9 -1.59122 0.00000 0.00000 0.00001 0.00001 -1.59121 D10 1.11393 -0.00001 0.00000 -0.00056 -0.00056 1.11337 D11 -0.94305 0.00001 0.00000 0.00019 0.00019 -0.94287 D12 -3.09961 0.00000 0.00000 0.00028 0.00028 -3.09933 D13 0.72223 0.00000 0.00000 0.00079 0.00079 0.72302 D14 -1.13813 0.00000 0.00000 0.00044 0.00044 -1.13770 D15 -1.11395 0.00001 0.00000 0.00059 0.00059 -1.11337 D16 -1.57098 0.00000 0.00000 0.00030 0.00030 -1.57068 D17 -0.39445 0.00000 0.00000 -0.00030 -0.00030 -0.39475 D18 -2.85580 0.00000 0.00000 0.00021 0.00021 -2.85559 D19 1.56702 0.00000 0.00000 -0.00014 -0.00014 1.56688 D20 1.59120 0.00000 0.00000 0.00001 0.00001 1.59121 D21 1.13418 -0.00001 0.00000 -0.00028 -0.00028 1.13389 D22 0.94308 -0.00001 0.00000 -0.00021 -0.00021 0.94287 D23 -1.56703 0.00000 0.00000 0.00015 0.00015 -1.56688 D24 1.13812 0.00000 0.00000 -0.00042 -0.00042 1.13770 D25 -1.13418 0.00001 0.00000 0.00029 0.00029 -1.13390 D26 1.57097 0.00000 0.00000 -0.00029 -0.00029 1.57068 D27 -1.59123 0.00000 0.00000 0.00002 0.00002 -1.59121 D28 1.11393 -0.00001 0.00000 -0.00056 -0.00056 1.11337 D29 2.85579 0.00000 0.00000 -0.00020 -0.00020 2.85559 D30 -0.72224 0.00000 0.00000 -0.00078 -0.00078 -0.72302 D31 0.39444 0.00000 0.00000 0.00031 0.00031 0.39475 D32 3.09960 0.00000 0.00000 -0.00027 -0.00027 3.09933 D33 -1.13813 0.00000 0.00000 0.00044 0.00044 -1.13770 D34 -1.11396 0.00001 0.00000 0.00059 0.00059 -1.11337 D35 -1.57098 0.00000 0.00000 0.00030 0.00030 -1.57068 D36 -3.09961 0.00000 0.00000 0.00028 0.00028 -3.09933 D37 0.72223 0.00000 0.00000 0.00079 0.00079 0.72302 D38 1.56702 0.00000 0.00000 -0.00014 -0.00014 1.56688 D39 1.59120 0.00000 0.00000 0.00001 0.00001 1.59121 D40 1.13418 -0.00001 0.00000 -0.00028 -0.00028 1.13390 D41 -0.39445 0.00000 0.00000 -0.00030 -0.00030 -0.39475 D42 -2.85580 0.00000 0.00000 0.00021 0.00021 -2.85559 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-8.729810D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4074 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.9683 -DE/DX = 0.0 ! ! R5 R(1,10) 2.374 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4458 -DE/DX = 0.0 ! ! R7 R(2,9) 2.374 -DE/DX = 0.0 ! ! R8 R(3,9) 2.4458 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4074 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0885 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9683 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4458 -DE/DX = 0.0 ! ! R15 R(6,16) 2.374 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4458 -DE/DX = 0.0 ! ! R17 R(8,14) 2.374 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4074 -DE/DX = 0.0001 ! ! R21 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4074 -DE/DX = 0.0001 ! ! R23 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5023 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9679 -DE/DX = 0.0 ! ! A3 A(2,1,10) 124.4077 -DE/DX = 0.0 ! ! A4 A(2,1,11) 83.1883 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.2612 -DE/DX = 0.0 ! ! A6 A(3,1,10) 86.8052 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.5034 -DE/DX = 0.0 ! ! A8 A(4,1,9) 103.6211 -DE/DX = 0.0 ! ! A9 A(4,1,10) 92.2545 -DE/DX = 0.0 ! ! A10 A(4,1,11) 129.392 -DE/DX = 0.0 ! ! A11 A(10,1,11) 44.1162 -DE/DX = 0.0 ! ! A12 A(1,4,5) 117.6425 -DE/DX = 0.0 ! ! A13 A(1,4,6) 119.9524 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6425 -DE/DX = 0.0 ! ! A15 A(4,6,7) 118.2613 -DE/DX = 0.0 ! ! A16 A(4,6,8) 117.9681 -DE/DX = 0.0 ! ! A17 A(4,6,14) 103.6208 -DE/DX = 0.0 ! ! A18 A(4,6,15) 129.3917 -DE/DX = 0.0 ! ! A19 A(4,6,16) 92.2537 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.5022 -DE/DX = 0.0 ! ! A21 A(7,6,15) 88.5029 -DE/DX = 0.0 ! ! A22 A(7,6,16) 86.8058 -DE/DX = 0.0 ! ! A23 A(8,6,15) 83.1888 -DE/DX = 0.0 ! ! A24 A(8,6,16) 124.4077 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.1161 -DE/DX = 0.0 ! ! A26 A(1,9,12) 103.621 -DE/DX = 0.0 ! ! A27 A(2,9,3) 44.1161 -DE/DX = 0.0 ! ! A28 A(2,9,10) 124.4075 -DE/DX = 0.0 ! ! A29 A(2,9,11) 86.8052 -DE/DX = 0.0 ! ! A30 A(2,9,12) 92.2545 -DE/DX = 0.0 ! ! A31 A(3,9,10) 83.1881 -DE/DX = 0.0 ! ! A32 A(3,9,11) 88.5034 -DE/DX = 0.0 ! ! A33 A(3,9,12) 129.3919 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.5023 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.968 -DE/DX = 0.0 ! ! A36 A(11,9,12) 118.2613 -DE/DX = 0.0 ! ! A37 A(9,12,13) 117.6425 -DE/DX = 0.0 ! ! A38 A(9,12,14) 119.9524 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6426 -DE/DX = 0.0 ! ! A40 A(6,14,12) 103.6208 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.1161 -DE/DX = 0.0 ! ! A42 A(7,14,12) 129.3917 -DE/DX = 0.0 ! ! A43 A(7,14,15) 88.5029 -DE/DX = 0.0 ! ! A44 A(7,14,16) 83.1888 -DE/DX = 0.0 ! ! A45 A(8,14,12) 92.2537 -DE/DX = 0.0 ! ! A46 A(8,14,15) 86.8058 -DE/DX = 0.0 ! ! A47 A(8,14,16) 124.4077 -DE/DX = 0.0 ! ! A48 A(12,14,15) 118.2613 -DE/DX = 0.0 ! ! A49 A(12,14,16) 117.968 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.5022 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 163.6247 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -41.3814 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 22.5999 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.5938 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -89.7843 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 65.2096 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -64.9839 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) 90.01 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -91.1705 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 63.8235 -DE/DX = 0.0 ! ! D11 D(4,1,9,12) -54.0329 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) -177.5943 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) 41.3806 -DE/DX = 0.0 ! ! D14 D(1,4,6,14) -65.2103 -DE/DX = 0.0 ! ! D15 D(1,4,6,15) -63.8249 -DE/DX = 0.0 ! ! D16 D(1,4,6,16) -90.0103 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -22.6004 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) -163.6255 -DE/DX = 0.0 ! ! D19 D(5,4,6,14) 89.7836 -DE/DX = 0.0 ! ! D20 D(5,4,6,15) 91.169 -DE/DX = 0.0 ! ! D21 D(5,4,6,16) 64.9836 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.0343 -DE/DX = 0.0 ! ! D23 D(1,9,12,13) -89.7844 -DE/DX = 0.0 ! ! D24 D(1,9,12,14) 65.2096 -DE/DX = 0.0 ! ! D25 D(2,9,12,13) -64.984 -DE/DX = 0.0 ! ! D26 D(2,9,12,14) 90.01 -DE/DX = 0.0 ! ! D27 D(3,9,12,13) -91.1706 -DE/DX = 0.0 ! ! D28 D(3,9,12,14) 63.8234 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 163.6248 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -41.3812 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 22.5997 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 177.5937 -DE/DX = 0.0 ! ! D33 D(9,12,14,6) -65.2103 -DE/DX = 0.0 ! ! D34 D(9,12,14,7) -63.8249 -DE/DX = 0.0 ! ! D35 D(9,12,14,8) -90.0104 -DE/DX = 0.0 ! ! D36 D(9,12,14,15) -177.5944 -DE/DX = 0.0 ! ! D37 D(9,12,14,16) 41.3806 -DE/DX = 0.0 ! ! D38 D(13,12,14,6) 89.7837 -DE/DX = 0.0 ! ! D39 D(13,12,14,7) 91.1691 -DE/DX = 0.0 ! ! D40 D(13,12,14,8) 64.9836 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.6004 -DE/DX = 0.0 ! ! 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39,0.00000834,0.00005999,-0.00000034,0.00003849,-0.00000439,0.00000006 ,0.00001295,-0.00003199,0.00008149,-0.00000429,-0.00000302,0.00001016, 0.00000852,-0.00000176,0.00000540,-0.00001612|||@ 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 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 13:13:08 2013.