Entering Link 1 = C:\G09W\l1.exe PID= 396. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 18-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\Boat Chair (a-d)\mod2nd freq ---------------------------------------------- # freq=modredundant hf/3-21g geom=connectivity ---------------------------------------------- 1/10=4,18=120,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- ModRedundant2ndFreq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41268 -0.00021 0.27729 H -1.80438 -0.00094 1.27934 C -0.97701 1.20634 -0.25592 H -1.30007 2.12542 0.20095 H -0.82339 1.27979 -1.31659 C -0.97696 -1.20626 -0.25739 H -0.82257 -1.27788 -1.31807 H -1.30103 -2.12581 0.19771 C 1.41268 -0.00019 -0.27729 H 1.80436 -0.00092 -1.27934 C 0.977 1.20636 0.25592 H 1.30004 2.12544 -0.20096 H 0.82339 1.2798 1.3166 C 0.97698 -1.20625 0.25739 H 0.82262 -1.27789 1.31807 H 1.30105 -2.12579 -0.19773 The following ModRedundant input section has been read: B 6 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0199 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.4562 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3916 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.4562 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.3916 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0206 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.3928 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.4573 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.3928 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.4573 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.3894 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1805 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1653 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5219 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.994 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8944 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8954 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 127.3842 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 90.5956 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8139 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 87.0894 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 85.4463 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 82.1797 calculate D2E/DX2 analytically ! ! A13 A(5,3,13) 122.6466 calculate D2E/DX2 analytically ! ! A14 A(12,3,13) 43.6045 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 118.8767 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 118.9889 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 101.8425 calculate D2E/DX2 analytically ! ! A18 A(1,6,15) 90.4851 calculate D2E/DX2 analytically ! ! A19 A(1,6,16) 127.3168 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8239 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 122.6845 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 82.2874 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 85.5525 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 87.085 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 43.5831 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 118.1804 calculate D2E/DX2 analytically ! ! A27 A(10,9,14) 118.165 calculate D2E/DX2 analytically ! ! A28 A(11,9,14) 120.5223 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 101.895 calculate D2E/DX2 analytically ! ! A30 A(4,11,5) 43.6044 calculate D2E/DX2 analytically ! ! A31 A(4,11,9) 127.3836 calculate D2E/DX2 analytically ! ! A32 A(4,11,12) 87.0889 calculate D2E/DX2 analytically ! ! A33 A(4,11,13) 82.1806 calculate D2E/DX2 analytically ! ! A34 A(5,11,9) 90.5951 calculate D2E/DX2 analytically ! ! A35 A(5,11,12) 85.4456 calculate D2E/DX2 analytically ! ! A36 A(5,11,13) 122.6476 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 118.994 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 118.8945 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 113.814 calculate D2E/DX2 analytically ! ! A40 A(6,14,9) 101.842 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 43.5831 calculate D2E/DX2 analytically ! ! A42 A(7,14,9) 90.4842 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 122.6862 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 85.5514 calculate D2E/DX2 analytically ! ! A45 A(8,14,9) 127.3161 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 82.2889 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 87.0843 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 118.877 calculate D2E/DX2 analytically ! ! A49 A(9,14,16) 118.9886 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.824 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0396 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.459 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2517 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) 92.4717 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,13) 67.0837 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) -177.6736 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) 35.907 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,11) -68.3824 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,12) -67.1623 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,13) -92.5504 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 164.5108 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) 18.1115 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,14) -91.1894 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,15) -67.072 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,16) -92.3288 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -35.8521 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 177.7486 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) 68.4477 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,15) 92.5651 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,16) 67.3083 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,9) 54.8592 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -55.0154 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,3) 91.2509 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,4) 92.4707 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,5) 67.0828 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,12) -18.0393 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) -164.4591 calculate D2E/DX2 analytically ! ! D28 D(14,9,11,3) -68.383 calculate D2E/DX2 analytically ! ! D29 D(14,9,11,4) -67.1632 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,5) -92.5511 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) -177.6732 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) 35.907 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,6) -91.1887 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,7) -67.0711 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,8) -92.3276 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) 164.5101 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) 18.1106 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,6) 68.4483 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,7) 92.5658 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,8) 67.3093 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.853 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7476 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412683 -0.000206 0.277293 2 1 0 -1.804377 -0.000937 1.279335 3 6 0 -0.977009 1.206344 -0.255917 4 1 0 -1.300071 2.125423 0.200952 5 1 0 -0.823387 1.279787 -1.316592 6 6 0 -0.976957 -1.206260 -0.257385 7 1 0 -0.822573 -1.277883 -1.318067 8 1 0 -1.301031 -2.125808 0.197709 9 6 0 1.412677 -0.000189 -0.277293 10 1 0 1.804356 -0.000918 -1.279342 11 6 0 0.976997 1.206357 0.255919 12 1 0 1.300038 2.125438 -0.200961 13 1 0 0.823388 1.279802 1.316596 14 6 0 0.976975 -1.206250 0.257388 15 1 0 0.822618 -1.277886 1.318072 16 1 0 1.301047 -2.125789 -0.197726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.389204 2.121100 0.000000 4 H 2.129978 2.436933 1.076013 0.000000 5 H 2.127468 3.056376 1.074256 1.801463 0.000000 6 C 1.389354 2.121069 2.412604 3.378548 2.706646 7 H 2.127407 3.056309 2.706178 3.757381 2.557671 8 H 2.130020 2.436873 3.378462 4.251232 3.757570 9 C 2.879275 3.573867 2.677084 3.479360 2.778212 10 H 3.573857 4.423775 3.200136 4.043521 2.923461 11 C 2.677092 3.200153 2.019930 2.456164 2.391561 12 H 3.479360 4.043531 2.456155 2.630989 2.543362 13 H 2.778234 2.923496 2.391573 2.543386 3.105728 14 C 2.676827 3.198918 3.146767 4.035860 3.449507 15 H 2.777095 2.921164 3.447825 4.163686 4.023988 16 H 3.479666 4.042322 4.036835 4.999756 4.166897 6 7 8 9 10 6 C 0.000000 7 H 1.074249 0.000000 8 H 1.075966 1.801520 0.000000 9 C 2.676818 2.777059 3.479669 0.000000 10 H 3.198898 2.921112 4.042309 1.075879 0.000000 11 C 3.146766 3.447801 4.036846 1.389203 2.121099 12 H 4.035852 4.163652 4.999759 2.129978 2.436931 13 H 3.449516 4.023977 4.166923 2.127468 3.056376 14 C 2.020604 2.392815 2.457328 1.389353 2.121067 15 H 2.392836 3.107392 2.546384 2.127409 3.056308 16 H 2.457315 2.546345 2.631953 2.130016 2.436861 11 12 13 14 15 11 C 0.000000 12 H 1.076013 0.000000 13 H 1.074256 1.801465 0.000000 14 C 2.412607 3.378550 2.706652 0.000000 15 H 2.706190 3.757393 2.557689 1.074248 0.000000 16 H 3.378461 4.251228 3.757576 1.075966 1.801521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412683 -0.000210 0.277293 2 1 0 -1.804377 -0.000943 1.279335 3 6 0 -0.977013 1.206341 -0.255917 4 1 0 -1.300078 2.125419 0.200952 5 1 0 -0.823391 1.279784 -1.316592 6 6 0 -0.976953 -1.206263 -0.257385 7 1 0 -0.822569 -1.277886 -1.318067 8 1 0 -1.301025 -2.125812 0.197709 9 6 0 1.412677 -0.000185 -0.277293 10 1 0 1.804356 -0.000913 -1.279342 11 6 0 0.976993 1.206360 0.255919 12 1 0 1.300031 2.125442 -0.200961 13 1 0 0.823384 1.279804 1.316596 14 6 0 0.976979 -1.206247 0.257388 15 1 0 0.822622 -1.277884 1.318072 16 1 0 1.301053 -2.125785 -0.197726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902081 4.0338154 2.4713299 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7545966279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=4687201. SCF Done: E(RHF) = -231.619321943 A.U. after 11 cycles Convg = 0.3122D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.09D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.70D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.19D-10 5.79D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.84D-11 2.45D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.66D-12 5.13D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.92D-13 1.21D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 1.67D-14 3.83D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10052 -1.03224 -0.95527 -0.87206 Alpha occ. eigenvalues -- -0.76463 -0.74760 -0.65467 -0.63082 -0.60686 Alpha occ. eigenvalues -- -0.57227 -0.52887 -0.50790 -0.50757 -0.50300 Alpha occ. eigenvalues -- -0.47892 -0.33717 -0.28105 Alpha virt. eigenvalues -- 0.14409 0.20681 0.27997 0.28792 0.30965 Alpha virt. eigenvalues -- 0.32791 0.33102 0.34116 0.37750 0.38028 Alpha virt. eigenvalues -- 0.38459 0.38815 0.41875 0.53022 0.53984 Alpha virt. eigenvalues -- 0.57301 0.57361 0.87995 0.88835 0.89381 Alpha virt. eigenvalues -- 0.93602 0.97946 0.98260 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09168 1.12125 1.14697 1.20032 Alpha virt. eigenvalues -- 1.26119 1.28951 1.29574 1.31538 1.33170 Alpha virt. eigenvalues -- 1.34293 1.38370 1.40627 1.41960 1.43374 Alpha virt. eigenvalues -- 1.45957 1.48804 1.61277 1.62723 1.67696 Alpha virt. eigenvalues -- 1.77731 1.95853 2.00049 2.28282 2.30775 Alpha virt. eigenvalues -- 2.75365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303578 0.407708 0.438398 -0.044507 -0.049674 0.438462 2 H 0.407708 0.468852 -0.042420 -0.002385 0.002275 -0.042430 3 C 0.438398 -0.042420 5.373379 0.387629 0.397064 -0.112768 4 H -0.044507 -0.002385 0.387629 0.471851 -0.024083 0.003387 5 H -0.049674 0.002275 0.397064 -0.024083 0.474367 0.000554 6 C 0.438462 -0.042430 -0.112768 0.003387 0.000554 5.372985 7 H -0.049713 0.002277 0.000560 -0.000042 0.001851 0.397043 8 H -0.044501 -0.002383 0.003386 -0.000062 -0.000042 0.387628 9 C -0.052658 0.000009 -0.055792 0.001088 -0.006375 -0.055790 10 H 0.000009 0.000004 0.000224 -0.000016 0.000396 0.000214 11 C -0.055791 0.000224 0.093299 -0.010591 -0.021042 -0.018470 12 H 0.001088 -0.000016 -0.010591 -0.000293 -0.000569 0.000187 13 H -0.006374 0.000396 -0.021041 -0.000569 0.000961 0.000460 14 C -0.055788 0.000214 -0.018470 0.000187 0.000460 0.093430 15 H -0.006381 0.000399 0.000461 -0.000011 -0.000005 -0.020972 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010551 7 8 9 10 11 12 1 C -0.049713 -0.044501 -0.052658 0.000009 -0.055791 0.001088 2 H 0.002277 -0.002383 0.000009 0.000004 0.000224 -0.000016 3 C 0.000560 0.003386 -0.055792 0.000224 0.093299 -0.010591 4 H -0.000042 -0.000062 0.001088 -0.000016 -0.010591 -0.000293 5 H 0.001851 -0.000042 -0.006375 0.000396 -0.021042 -0.000569 6 C 0.397043 0.387628 -0.055790 0.000214 -0.018470 0.000187 7 H 0.474409 -0.024074 -0.006382 0.000399 0.000461 -0.000011 8 H -0.024074 0.471777 0.001083 -0.000016 0.000187 0.000000 9 C -0.006382 0.001083 5.303582 0.407708 0.438397 -0.044507 10 H 0.000399 -0.000016 0.407708 0.468853 -0.042420 -0.002385 11 C 0.000461 0.000187 0.438397 -0.042420 5.373379 0.387629 12 H -0.000011 0.000000 -0.044507 -0.002385 0.387629 0.471852 13 H -0.000005 -0.000011 -0.049674 0.002275 0.397063 -0.024083 14 C -0.020974 -0.010550 0.438462 -0.042430 -0.112767 0.003387 15 H 0.000956 -0.000559 -0.049712 0.002277 0.000560 -0.000042 16 H -0.000559 -0.000291 -0.044502 -0.002383 0.003386 -0.000062 13 14 15 16 1 C -0.006374 -0.055788 -0.006381 0.001083 2 H 0.000396 0.000214 0.000399 -0.000016 3 C -0.021041 -0.018470 0.000461 0.000187 4 H -0.000569 0.000187 -0.000011 0.000000 5 H 0.000961 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093430 -0.020972 -0.010551 7 H -0.000005 -0.020974 0.000956 -0.000559 8 H -0.000011 -0.010550 -0.000559 -0.000291 9 C -0.049674 0.438462 -0.049712 -0.044502 10 H 0.002275 -0.042430 0.002277 -0.002383 11 C 0.397063 -0.112767 0.000560 0.003386 12 H -0.024083 0.003387 -0.000042 -0.000062 13 H 0.474366 0.000554 0.001851 -0.000042 14 C 0.000554 5.372986 0.397043 0.387627 15 H 0.001851 0.397043 0.474406 -0.024074 16 H -0.000042 0.387627 -0.024074 0.471779 Mulliken atomic charges: 1 1 C -0.224939 2 H 0.207293 3 C -0.433506 4 H 0.218416 5 H 0.223874 6 C -0.433369 7 H 0.223804 8 H 0.218429 9 C -0.224938 10 H 0.207292 11 C -0.433506 12 H 0.218416 13 H 0.223874 14 C -0.433370 15 H 0.223803 16 H 0.218429 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017647 3 C 0.008783 6 C 0.008863 9 C -0.017646 11 C 0.008783 14 C 0.008863 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212542 2 H 0.027406 3 C 0.084266 4 H 0.017940 5 H -0.009679 6 C 0.084342 7 H -0.009742 8 H 0.018009 9 C -0.212542 10 H 0.027405 11 C 0.084267 12 H 0.017940 13 H -0.009678 14 C 0.084341 15 H -0.009740 16 H 0.018008 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185136 2 H 0.000000 3 C 0.092527 4 H 0.000000 5 H 0.000000 6 C 0.092609 7 H 0.000000 8 H 0.000000 9 C -0.185137 10 H 0.000000 11 C 0.092528 12 H 0.000000 13 H 0.000000 14 C 0.092608 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3785 YY= -35.6413 ZZ= -36.8765 XY= -0.0001 XZ= -2.0254 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4130 YY= 3.3241 ZZ= 2.0889 XY= -0.0001 XZ= -2.0254 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0022 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0158 XXZ= 0.0002 XZZ= 0.0001 YZZ= 0.0050 YYZ= 0.0000 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6842 YYYY= -308.3104 ZZZZ= -86.4753 XXXY= -0.0005 XXXZ= -13.2347 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -2.6484 ZZZY= -0.0001 XXYY= -111.5128 XXZZ= -73.4638 YYZZ= -68.8162 XXYZ= -0.0001 YYXZ= -4.0301 ZZXY= -0.0001 N-N= 2.317545966279D+02 E-N=-1.001849608054D+03 KE= 2.312266090265D+02 Exact polarizability: 64.169 0.000 70.940 -5.806 0.000 49.762 Approx polarizability: 63.885 0.000 69.189 -7.396 0.000 45.875 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 --- -817.7772 -1.9647 -0.0008 -0.0006 0.0005 3.0350 Low frequencies --- 3.4445 209.4325 396.0317 ****** 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 -- -817.7772 209.4324 396.0317 Red. masses -- 9.8815 2.2188 6.7682 Frc consts -- 3.8935 0.0573 0.6254 IR Inten -- 5.8716 1.5722 0.0000 Raman Activ -- 0.0001 0.0000 16.8624 Depolar (P) -- 0.5581 0.3585 0.3846 Depolar (U) -- 0.7164 0.5278 0.5555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.24 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.24 -0.01 -0.02 13 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2633 421.8900 496.8397 Red. masses -- 4.3766 1.9985 1.8038 Frc consts -- 0.4533 0.2096 0.2624 IR Inten -- 0.0001 6.3776 0.0000 Raman Activ -- 17.2101 0.0005 3.8793 Depolar (P) -- 0.7500 0.7499 0.5418 Depolar (U) -- 0.8571 0.8571 0.7028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.25 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 527.9594 574.7103 876.2286 Red. masses -- 1.5774 2.6375 1.6034 Frc consts -- 0.2591 0.5133 0.7253 IR Inten -- 1.2909 0.0000 171.9242 Raman Activ -- 0.0000 36.2357 0.0005 Depolar (P) -- 0.7497 0.7496 0.7253 Depolar (U) -- 0.8570 0.8569 0.8408 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.12 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.6769 905.4793 909.6785 Red. masses -- 1.3914 1.1818 1.1448 Frc consts -- 0.6301 0.5709 0.5582 IR Inten -- 0.0098 30.1267 0.0011 Raman Activ -- 9.7677 0.0008 0.7365 Depolar (P) -- 0.7219 0.5682 0.7500 Depolar (U) -- 0.8385 0.7246 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 0.30 -0.02 0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.25 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 8 1 0.31 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.26 13 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 15 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 16 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1316 1087.2103 1097.2358 Red. masses -- 1.2974 1.9485 1.2741 Frc consts -- 0.7940 1.3570 0.9037 IR Inten -- 3.5035 0.0000 38.4245 Raman Activ -- 0.0001 36.5163 0.0003 Depolar (P) -- 0.1743 0.1278 0.7460 Depolar (U) -- 0.2968 0.2267 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 4 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.03 -0.09 -0.01 0.24 -0.08 0.05 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 7 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 8 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.02 -0.15 -0.22 0.14 0.22 0.28 -0.11 -0.14 -0.20 13 1 0.24 0.29 0.10 0.03 -0.09 0.01 0.24 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 16 1 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.5715 1135.3488 1137.3934 Red. masses -- 1.0524 1.7015 1.0261 Frc consts -- 0.7606 1.2922 0.7821 IR Inten -- 0.0005 4.3404 2.7698 Raman Activ -- 3.5546 0.0001 0.0001 Depolar (P) -- 0.7500 0.7498 0.3015 Depolar (U) -- 0.8571 0.8570 0.4633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 4 1 -0.26 -0.16 0.10 -0.31 -0.27 0.09 -0.24 -0.12 0.05 5 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 6 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 7 1 -0.22 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 8 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.27 0.09 0.24 -0.12 -0.05 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 -0.22 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 16 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1165.0497 1221.9638 1247.4962 Red. masses -- 1.2567 1.1710 1.2330 Frc consts -- 1.0050 1.0302 1.1306 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 20.9846 12.6486 7.7151 Depolar (P) -- 0.6661 0.0867 0.7500 Depolar (U) -- 0.7996 0.1596 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.06 0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 5 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.02 -0.02 7 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.34 -0.05 0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.35 -0.06 0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.06 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 13 1 0.16 0.00 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.02 -0.02 15 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.34 0.05 0.05 16 1 0.40 0.20 0.00 -0.03 -0.02 0.01 0.35 0.06 0.09 22 23 24 A A A Frequencies -- 1267.2501 1368.0678 1391.4522 Red. masses -- 1.3421 1.4596 1.8709 Frc consts -- 1.2699 1.6095 2.1342 IR Inten -- 6.2082 2.9482 0.0000 Raman Activ -- 0.0012 0.0003 23.8608 Depolar (P) -- 0.7499 0.1559 0.2113 Depolar (U) -- 0.8571 0.2698 0.3489 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.24 -0.03 0.14 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.39 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.24 0.03 0.14 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.39 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1412.1102 1414.3509 1575.3718 Red. masses -- 1.3667 1.9585 1.4001 Frc consts -- 1.6056 2.3082 2.0472 IR Inten -- 0.0030 1.1693 4.9013 Raman Activ -- 26.0234 0.0690 0.0000 Depolar (P) -- 0.7500 0.7500 0.6672 Depolar (U) -- 0.8571 0.8571 0.8004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 -0.01 -0.03 -0.04 0.17 0.00 -0.50 0.00 3 6 0.03 0.04 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.04 0.03 -0.06 -0.21 -0.09 0.00 -0.12 -0.19 0.21 5 1 0.07 0.18 -0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.02 -0.07 -0.02 -0.01 0.02 7 1 -0.08 0.21 0.04 0.11 -0.37 -0.04 0.00 -0.14 0.03 8 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 -0.01 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 -0.01 -0.03 0.04 0.17 0.00 -0.50 0.00 11 6 0.03 -0.04 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.04 -0.03 -0.06 -0.21 0.09 0.00 0.12 -0.19 -0.21 13 1 0.07 -0.18 -0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.02 -0.07 0.02 -0.01 -0.02 15 1 -0.08 -0.21 0.04 0.11 0.37 -0.04 0.00 -0.14 -0.03 16 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1606.0347 1677.7203 1679.4137 Red. masses -- 1.2436 1.4322 1.2232 Frc consts -- 1.8900 2.3751 2.0326 IR Inten -- 0.0000 0.1999 11.4748 Raman Activ -- 18.2576 0.0175 0.0001 Depolar (P) -- 0.7500 0.7467 0.7498 Depolar (U) -- 0.8571 0.8550 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 0.07 -0.02 0.01 0.06 -0.03 4 1 0.07 0.19 -0.29 0.01 -0.08 0.28 -0.07 -0.15 0.32 5 1 -0.08 0.26 0.02 0.10 -0.33 -0.03 0.07 -0.33 -0.05 6 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 7 1 0.08 0.26 -0.02 -0.11 -0.35 0.03 0.07 0.33 -0.05 8 1 -0.07 0.19 0.29 -0.01 -0.09 -0.30 -0.07 0.15 0.32 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 0.07 0.02 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.28 -0.07 0.15 0.32 13 1 -0.08 -0.26 0.02 -0.10 -0.33 0.03 0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 0.11 -0.35 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.09 0.30 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6905 1732.0158 3299.0672 Red. masses -- 1.2188 2.5181 1.0604 Frc consts -- 2.0283 4.4506 6.7998 IR Inten -- 0.0003 0.0000 17.6496 Raman Activ -- 18.7746 3.3124 3.4669 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 0.02 -0.01 -0.03 0.00 0.34 0.00 0.10 0.00 -0.25 3 6 -0.01 -0.06 0.04 0.02 0.12 -0.03 0.01 -0.04 0.01 4 1 0.06 0.15 -0.34 -0.03 -0.02 0.22 -0.13 0.39 0.21 5 1 -0.08 0.33 0.05 0.04 -0.32 -0.06 0.06 0.01 -0.33 6 6 -0.01 0.05 0.03 -0.02 0.11 0.03 0.00 0.02 0.00 7 1 -0.07 -0.31 0.05 -0.04 -0.32 0.06 0.03 -0.01 -0.16 8 1 0.06 -0.15 -0.32 0.03 -0.02 -0.22 -0.08 -0.22 0.11 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 -0.02 -0.01 0.03 0.00 -0.34 0.00 0.10 0.00 -0.25 11 6 0.01 -0.06 -0.04 0.02 -0.12 -0.03 0.01 0.04 0.01 12 1 -0.06 0.15 0.34 -0.03 0.02 0.22 -0.13 -0.39 0.21 13 1 0.08 0.33 -0.05 0.04 0.32 -0.06 0.06 -0.01 -0.33 14 6 0.01 0.05 -0.03 -0.02 -0.11 0.03 0.00 -0.02 0.00 15 1 0.07 -0.31 -0.05 -0.04 0.32 0.06 0.03 0.01 -0.16 16 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 -0.08 0.22 0.11 34 35 36 A A A Frequencies -- 3299.6731 3303.8686 3306.0111 Red. masses -- 1.0590 1.0636 1.0571 Frc consts -- 6.7932 6.8400 6.8073 IR Inten -- 1.3659 0.1448 42.0385 Raman Activ -- 45.1304 146.8874 0.4302 Depolar (P) -- 0.7500 0.2743 0.3233 Depolar (U) -- 0.8571 0.4306 0.4886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.03 0.00 -0.07 -0.14 0.00 0.36 -0.01 0.00 0.02 3 6 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 0.08 -0.22 -0.12 0.11 -0.31 -0.16 -0.10 0.29 0.15 5 1 -0.04 -0.01 0.24 -0.04 -0.01 0.25 0.05 0.02 -0.32 6 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 -0.03 -0.02 7 1 0.06 -0.02 -0.38 -0.04 0.01 0.21 -0.06 0.02 0.35 8 1 -0.13 -0.39 0.21 0.10 0.27 -0.14 0.11 0.32 -0.17 9 6 0.00 0.00 0.01 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.03 0.00 -0.07 0.14 0.00 -0.36 0.01 0.00 -0.02 11 6 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.08 0.22 -0.12 -0.11 -0.31 0.16 0.10 0.29 -0.15 13 1 -0.04 0.01 0.24 0.04 -0.01 -0.25 -0.05 0.02 0.32 14 6 0.00 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.03 0.02 15 1 0.06 0.02 -0.38 0.04 0.01 -0.21 0.06 0.02 -0.35 16 1 -0.13 0.39 0.21 -0.10 0.27 0.14 -0.11 0.32 0.17 37 38 39 A A A Frequencies -- 3316.6110 3319.2327 3372.4189 Red. masses -- 1.0876 1.0834 1.1146 Frc consts -- 7.0489 7.0326 7.4689 IR Inten -- 26.6861 0.0006 6.2577 Raman Activ -- 0.0010 321.7442 0.1244 Depolar (P) -- 0.2816 0.1398 0.6766 Depolar (U) -- 0.4394 0.2453 0.8071 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.01 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.30 0.14 5 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.37 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 0.04 -0.01 -0.22 0.04 -0.02 -0.27 0.06 -0.03 -0.35 8 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.28 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 -0.01 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.30 -0.14 13 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.37 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.22 -0.04 -0.02 0.26 -0.06 -0.03 0.35 16 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.28 0.14 40 41 42 A A A Frequencies -- 3378.0418 3378.4293 3382.9413 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4936 7.4886 7.4993 IR Inten -- 0.0084 0.0489 43.2365 Raman Activ -- 124.7354 93.3653 0.0973 Depolar (P) -- 0.6435 0.7500 0.7500 Depolar (U) -- 0.7831 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 4 1 0.09 -0.27 -0.13 0.10 -0.29 -0.14 -0.09 0.26 0.13 5 1 0.06 0.03 -0.33 0.06 0.03 -0.39 -0.05 -0.03 0.35 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.06 -0.03 -0.36 -0.05 0.03 0.36 -0.06 0.03 0.37 8 1 0.10 0.30 -0.14 -0.09 -0.27 0.13 -0.09 -0.28 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.09 -0.27 0.13 0.10 0.29 -0.14 -0.09 -0.26 0.13 13 1 -0.06 0.03 0.34 0.06 -0.03 -0.38 -0.05 0.03 0.35 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.36 -0.05 -0.03 0.36 -0.06 -0.03 0.37 16 1 -0.10 0.29 0.14 -0.09 0.27 0.13 -0.09 0.28 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.17198 447.40302 730.27127 X 0.99990 -0.00001 -0.01385 Y 0.00001 1.00000 0.00000 Z 0.01385 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22029 0.19359 0.11860 Rotational constants (GHZ): 4.59021 4.03382 2.47133 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.3 (Joules/Mol) 95.77182 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.33 569.80 603.23 607.00 714.84 (Kelvin) 759.61 826.88 1260.70 1261.34 1302.78 1308.82 1466.30 1564.25 1578.68 1593.55 1633.51 1636.45 1676.24 1758.13 1794.87 1823.29 1968.34 2001.99 2031.71 2034.93 2266.61 2310.72 2413.86 2416.30 2418.14 2491.98 4746.62 4747.49 4753.52 4756.61 4771.86 4775.63 4852.15 4860.24 4860.80 4867.29 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.358 14.887 7.781 Vibration 1 0.642 1.826 2.049 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.886 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814489D-57 -57.089115 -131.452545 Total V=0 0.129430D+14 13.112034 30.191575 Vib (Bot) 0.217199D-69 -69.663141 -160.405311 Vib (Bot) 1 0.948570D+00 -0.022930 -0.052799 Vib (Bot) 2 0.451359D+00 -0.345478 -0.795492 Vib (Bot) 3 0.419040D+00 -0.377744 -0.869788 Vib (Bot) 4 0.415595D+00 -0.381329 -0.878044 Vib (Bot) 5 0.331724D+00 -0.479223 -1.103452 Vib (Bot) 6 0.303494D+00 -0.517849 -1.192392 Vib (Bot) 7 0.266549D+00 -0.574222 -1.322196 Vib (V=0) 0.345150D+01 0.538008 1.238808 Vib (V=0) 1 0.157228D+01 0.196530 0.452527 Vib (V=0) 2 0.117359D+01 0.069517 0.160069 Vib (V=0) 3 0.115238D+01 0.061594 0.141826 Vib (V=0) 4 0.115017D+01 0.060762 0.139909 Vib (V=0) 5 0.110003D+01 0.041406 0.095341 Vib (V=0) 6 0.108490D+01 0.035390 0.081488 Vib (V=0) 7 0.106661D+01 0.028006 0.064487 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128301D+06 5.108229 11.762133 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091111 -0.000135891 0.000109895 2 1 -0.000008335 0.000011590 -0.000011495 3 6 0.000021539 0.000094558 -0.000086081 4 1 -0.000042939 -0.000007475 -0.000037851 5 1 -0.000012097 -0.000032345 0.000001900 6 6 -0.000048400 0.000104118 0.000018440 7 1 0.000037079 -0.000002855 0.000009998 8 1 0.000007612 -0.000031676 -0.000006688 9 6 -0.000089436 -0.000136261 -0.000110637 10 1 0.000007940 0.000011926 0.000012008 11 6 -0.000022057 0.000094634 0.000086126 12 1 0.000043437 -0.000007570 0.000038317 13 1 0.000011489 -0.000032270 -0.000002130 14 6 0.000048667 0.000103922 -0.000019864 15 1 -0.000038636 -0.000002639 -0.000009397 16 1 -0.000006974 -0.000031766 0.000007459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136261 RMS 0.000056551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069113 RMS 0.000018945 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04055 0.00724 0.00744 0.00838 0.00880 Eigenvalues --- 0.01699 0.01780 0.01960 0.02025 0.02277 Eigenvalues --- 0.02619 0.02624 0.02736 0.02782 0.02945 Eigenvalues --- 0.04877 0.06920 0.07873 0.08673 0.09158 Eigenvalues --- 0.10246 0.10257 0.10637 0.10825 0.13301 Eigenvalues --- 0.13400 0.13937 0.16144 0.28880 0.29075 Eigenvalues --- 0.30896 0.31821 0.32093 0.33112 0.33927 Eigenvalues --- 0.36185 0.36769 0.38525 0.38975 0.43495 Eigenvalues --- 0.51543 0.54498 Eigenvalue 1 is -4.05D-02 should be greater than 0.000000 Eigenvector: R13 R6 R17 R15 R9 1 0.35336 -0.35331 0.19887 0.19886 -0.19880 R7 D17 D42 D31 D6 1 -0.19880 -0.13335 -0.13335 -0.13330 -0.13330 Angle between quadratic step and forces= 50.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090984 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R2 2.62522 0.00007 0.00000 0.00040 0.00040 2.62561 R3 2.62550 -0.00007 0.00000 -0.00044 -0.00044 2.62506 R4 2.03337 -0.00001 0.00000 -0.00001 -0.00001 2.03336 R5 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03004 R6 3.81711 -0.00001 0.00000 0.00018 0.00018 3.81729 R7 4.64146 0.00001 0.00000 0.00141 0.00141 4.64287 R8 4.51942 0.00000 0.00000 0.00103 0.00103 4.52045 R9 4.64148 0.00001 0.00000 0.00139 0.00139 4.64287 R10 4.51940 0.00000 0.00000 0.00106 0.00106 4.52045 R11 2.03004 0.00001 0.00000 -0.00004 -0.00004 2.03000 R12 2.03328 0.00002 0.00000 0.00002 0.00002 2.03330 R13 3.81839 -0.00001 0.00000 0.00045 0.00045 3.81883 R14 4.52181 -0.00003 0.00000 -0.00086 -0.00086 4.52095 R15 4.64365 0.00000 0.00000 0.00009 0.00009 4.64374 R16 4.52176 -0.00003 0.00000 -0.00082 -0.00082 4.52095 R17 4.64368 0.00000 0.00000 0.00007 0.00007 4.64374 R18 2.03312 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R19 2.62521 0.00007 0.00000 0.00040 0.00040 2.62561 R20 2.62550 -0.00007 0.00000 -0.00044 -0.00044 2.62506 R21 2.03337 -0.00001 0.00000 -0.00001 -0.00001 2.03336 R22 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03004 R23 2.03003 0.00002 0.00000 -0.00004 -0.00003 2.03000 R24 2.03328 0.00002 0.00000 0.00002 0.00002 2.03330 A1 2.06264 -0.00001 0.00000 0.00014 0.00014 2.06278 A2 2.06237 0.00002 0.00000 0.00050 0.00050 2.06288 A3 2.10350 -0.00001 0.00000 -0.00036 -0.00036 2.10314 A4 2.07684 0.00000 0.00000 0.00011 0.00011 2.07695 A5 2.07510 -0.00002 0.00000 -0.00047 -0.00047 2.07463 A6 1.77841 -0.00001 0.00000 -0.00067 -0.00067 1.77774 A7 2.22327 -0.00002 0.00000 -0.00084 -0.00084 2.22243 A8 1.58119 -0.00002 0.00000 -0.00154 -0.00154 1.57965 A9 1.98643 0.00001 0.00000 0.00004 0.00004 1.98646 A10 1.52000 0.00001 0.00000 -0.00003 -0.00003 1.51997 A11 1.49132 0.00003 0.00000 0.00175 0.00175 1.49307 A12 1.43431 0.00003 0.00000 0.00157 0.00157 1.43587 A13 2.14059 0.00001 0.00000 0.00060 0.00060 2.14119 A14 0.76104 0.00000 0.00000 -0.00021 -0.00021 0.76083 A15 2.07479 0.00000 0.00000 0.00007 0.00007 2.07486 A16 2.07675 0.00001 0.00000 0.00045 0.00045 2.07720 A17 1.77749 0.00001 0.00000 0.00001 0.00001 1.77750 A18 1.57926 0.00000 0.00000 0.00016 0.00016 1.57942 A19 2.22210 0.00001 0.00000 0.00002 0.00002 2.22212 A20 1.98660 -0.00001 0.00000 -0.00004 -0.00004 1.98656 A21 2.14125 -0.00001 0.00000 -0.00060 -0.00060 2.14065 A22 1.43619 -0.00001 0.00000 -0.00069 -0.00069 1.43550 A23 1.49317 0.00001 0.00000 -0.00030 -0.00030 1.49287 A24 1.51992 -0.00002 0.00000 -0.00027 -0.00027 1.51965 A25 0.76067 0.00001 0.00000 0.00005 0.00005 0.76071 A26 2.06264 -0.00001 0.00000 0.00014 0.00014 2.06278 A27 2.06237 0.00002 0.00000 0.00051 0.00051 2.06288 A28 2.10351 -0.00001 0.00000 -0.00037 -0.00037 2.10314 A29 1.77840 -0.00001 0.00000 -0.00066 -0.00066 1.77774 A30 0.76104 0.00000 0.00000 -0.00021 -0.00021 0.76083 A31 2.22326 -0.00002 0.00000 -0.00083 -0.00083 2.22243 A32 1.51999 0.00001 0.00000 -0.00002 -0.00002 1.51997 A33 1.43432 0.00003 0.00000 0.00155 0.00155 1.43587 A34 1.58118 -0.00002 0.00000 -0.00153 -0.00153 1.57965 A35 1.49131 0.00003 0.00000 0.00177 0.00177 1.49307 A36 2.14060 0.00001 0.00000 0.00059 0.00058 2.14119 A37 2.07684 0.00000 0.00000 0.00011 0.00011 2.07695 A38 2.07510 -0.00002 0.00000 -0.00047 -0.00047 2.07463 A39 1.98643 0.00001 0.00000 0.00003 0.00003 1.98646 A40 1.77748 0.00001 0.00000 0.00002 0.00002 1.77750 A41 0.76067 0.00001 0.00000 0.00005 0.00005 0.76071 A42 1.57925 0.00000 0.00000 0.00017 0.00017 1.57942 A43 2.14128 -0.00001 0.00000 -0.00063 -0.00063 2.14065 A44 1.49315 0.00001 0.00000 -0.00028 -0.00028 1.49287 A45 2.22208 0.00001 0.00000 0.00004 0.00004 2.22212 A46 1.43621 -0.00001 0.00000 -0.00072 -0.00072 1.43550 A47 1.51991 -0.00002 0.00000 -0.00026 -0.00026 1.51965 A48 2.07479 0.00000 0.00000 0.00006 0.00006 2.07486 A49 2.07674 0.00001 0.00000 0.00046 0.00046 2.07720 A50 1.98660 -0.00001 0.00000 -0.00004 -0.00004 1.98656 D1 -0.31485 -0.00001 0.00000 -0.00100 -0.00100 -0.31585 D2 -2.87035 0.00000 0.00000 -0.00042 -0.00042 -2.87077 D3 1.59264 0.00000 0.00000 -0.00047 -0.00047 1.59217 D4 1.61394 -0.00001 0.00000 -0.00166 -0.00166 1.61227 D5 1.17083 0.00001 0.00000 0.00015 0.00015 1.17098 D6 -3.10099 -0.00003 0.00000 -0.00199 -0.00199 -3.10298 D7 0.62669 -0.00002 0.00000 -0.00141 -0.00141 0.62528 D8 -1.19350 -0.00002 0.00000 -0.00146 -0.00146 -1.19496 D9 -1.17220 -0.00003 0.00000 -0.00265 -0.00265 -1.17485 D10 -1.61531 -0.00001 0.00000 -0.00084 -0.00084 -1.61615 D11 2.87126 0.00000 0.00000 0.00004 0.00004 2.87130 D12 0.31611 0.00000 0.00000 -0.00082 -0.00082 0.31528 D13 -1.59155 -0.00001 0.00000 -0.00076 -0.00076 -1.59232 D14 -1.17063 -0.00001 0.00000 -0.00055 -0.00055 -1.17118 D15 -1.61144 0.00000 0.00000 -0.00089 -0.00089 -1.61233 D16 -0.62574 0.00001 0.00000 0.00096 0.00096 -0.62478 D17 3.10230 0.00001 0.00000 0.00009 0.00009 3.10239 D18 1.19464 0.00000 0.00000 0.00015 0.00015 1.19479 D19 1.61557 0.00000 0.00000 0.00037 0.00037 1.61593 D20 1.17475 0.00002 0.00000 0.00003 0.00003 1.17478 D21 0.95747 0.00002 0.00000 0.00198 0.00198 0.95946 D22 -0.96020 -0.00002 0.00000 0.00066 0.00066 -0.95955 D23 1.59263 0.00000 0.00000 -0.00046 -0.00046 1.59217 D24 1.61392 -0.00001 0.00000 -0.00164 -0.00164 1.61227 D25 1.17082 0.00001 0.00000 0.00016 0.00016 1.17098 D26 -0.31485 -0.00001 0.00000 -0.00100 -0.00100 -0.31585 D27 -2.87035 0.00000 0.00000 -0.00042 -0.00042 -2.87077 D28 -1.19351 -0.00002 0.00000 -0.00145 -0.00145 -1.19496 D29 -1.17222 -0.00003 0.00000 -0.00264 -0.00264 -1.17485 D30 -1.61532 -0.00001 0.00000 -0.00083 -0.00083 -1.61615 D31 -3.10098 -0.00003 0.00000 -0.00199 -0.00199 -3.10298 D32 0.62670 -0.00002 0.00000 -0.00141 -0.00141 0.62528 D33 -1.59154 -0.00001 0.00000 -0.00078 -0.00078 -1.59232 D34 -1.17061 -0.00001 0.00000 -0.00057 -0.00057 -1.17118 D35 -1.61142 0.00000 0.00000 -0.00091 -0.00091 -1.61233 D36 2.87124 0.00000 0.00000 0.00006 0.00006 2.87130 D37 0.31609 0.00000 0.00000 -0.00081 -0.00081 0.31528 D38 1.19465 0.00000 0.00000 0.00014 0.00014 1.19479 D39 1.61558 0.00000 0.00000 0.00035 0.00035 1.61593 D40 1.17477 0.00002 0.00000 0.00001 0.00001 1.17478 D41 -0.62575 0.00001 0.00000 0.00098 0.00098 -0.62478 D42 3.10228 0.00001 0.00000 0.00011 0.00011 3.10239 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 16:47:15 2011.