Entering Link 1 = C:\G09W\l1.exe PID= 1652. 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 07-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\transition_c2h_ ---------------------------------------------- # 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; ---------------------------- transition_c2h_thirdopt_freq ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41264 -0.00001 -0.27728 H -1.80394 -0.00002 -1.27947 C -0.97668 1.20626 0.25667 H -0.8219 1.27839 1.31724 H -1.30098 2.1257 -0.19853 C -0.97667 -1.20626 0.2567 H -1.30098 -2.12571 -0.19846 H -0.82186 -1.27834 1.31727 C 1.41253 -0.00001 0.27733 H 1.80309 -0.00002 1.27981 C 0.97677 1.20627 -0.25674 H 0.82231 1.27837 -1.31734 H 1.30078 2.1257 0.19869 C 0.97676 -1.20627 -0.25677 H 1.30078 -2.12571 0.19862 H 0.82227 -1.27832 -1.31737 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) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0198 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.3915 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.4567 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.3912 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.457 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) 2.0198 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4567 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3915 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.457 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3912 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.076 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) 118.1732 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1733 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5067 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8774 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.9957 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8766 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 90.5318 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 127.356 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8118 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 122.643 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 82.2186 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 85.556 calculate D2E/DX2 analytically ! ! A13 A(5,3,13) 87.1123 calculate D2E/DX2 analytically ! ! A14 A(12,3,13) 43.5995 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 118.996 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 118.8773 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 101.8757 calculate D2E/DX2 analytically ! ! A18 A(1,6,15) 127.3551 calculate D2E/DX2 analytically ! ! A19 A(1,6,16) 90.5294 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8119 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 87.1111 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 85.558 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 82.2202 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 122.6433 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 43.5994 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 118.1675 calculate D2E/DX2 analytically ! ! A27 A(10,9,14) 118.1675 calculate D2E/DX2 analytically ! ! A28 A(11,9,14) 120.5106 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 101.8664 calculate D2E/DX2 analytically ! ! A30 A(4,11,5) 43.5973 calculate D2E/DX2 analytically ! ! A31 A(4,11,9) 90.5204 calculate D2E/DX2 analytically ! ! A32 A(4,11,12) 122.6642 calculate D2E/DX2 analytically ! ! A33 A(4,11,13) 85.5338 calculate D2E/DX2 analytically ! ! A34 A(5,11,9) 127.3415 calculate D2E/DX2 analytically ! ! A35 A(5,11,12) 82.2398 calculate D2E/DX2 analytically ! ! A36 A(5,11,13) 87.098 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 118.8754 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 118.9971 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 113.8192 calculate D2E/DX2 analytically ! ! A40 A(6,14,9) 101.8656 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 43.5973 calculate D2E/DX2 analytically ! ! A42 A(7,14,9) 127.3406 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 87.0968 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 82.2414 calculate D2E/DX2 analytically ! ! A45 A(8,14,9) 90.518 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 85.5358 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 122.6644 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 118.9976 calculate D2E/DX2 analytically ! ! A49 A(9,14,16) 118.8752 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8193 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.5627 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 18.1759 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.1826 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -67.0374 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,13) -92.3476 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) -35.8469 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) 177.7662 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,11) 68.4078 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,12) 92.553 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,13) 67.2428 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -18.1775 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -164.565 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,14) 91.181 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,15) 92.3438 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,16) 67.0366 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -177.7678 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 35.8446 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) -68.4094 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,15) -67.2466 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,16) -92.5538 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,9) -54.9484 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9522 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,3) -91.1405 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,4) -66.9915 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,5) -92.3004 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,12) 164.5916 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) 18.1899 calculate D2E/DX2 analytically ! ! D28 D(14,9,11,3) 68.4247 calculate D2E/DX2 analytically ! ! D29 D(14,9,11,4) 92.5737 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,5) 67.2648 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) -35.8431 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) 177.7551 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,6) 91.1389 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,7) 92.2966 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,8) 66.9908 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) -18.1916 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) -164.5939 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,6) -68.4263 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,7) -67.2686 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,8) -92.5744 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7568 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.8409 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 -1.412644 -0.000007 -0.277278 2 1 0 -1.803939 -0.000021 -1.279473 3 6 0 -0.976675 1.206263 0.256672 4 1 0 -0.821899 1.278385 1.317242 5 1 0 -1.300978 2.125700 -0.198532 6 6 0 -0.976668 -1.206258 0.256703 7 1 0 -1.300982 -2.125713 -0.198456 8 1 0 -0.821857 -1.278338 1.317270 9 6 0 1.412528 -0.000007 0.277325 10 1 0 1.803087 -0.000021 1.279814 11 6 0 0.976770 1.206273 -0.256735 12 1 0 0.822308 1.278371 -1.317340 13 1 0 1.300778 2.125699 0.198693 14 6 0 0.976763 -1.206268 -0.256765 15 1 0 1.300782 -2.125712 0.198617 16 1 0 0.822266 -1.278323 -1.317368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389338 2.121138 0.000000 4 H 2.127383 3.056412 1.074228 0.000000 5 H 2.130094 2.437231 1.075987 1.801397 0.000000 6 C 1.389335 2.121137 2.412521 2.705947 3.378514 7 H 2.130096 2.437238 3.378518 3.756959 4.251413 8 H 2.127379 3.056412 2.705934 2.556723 3.756952 9 C 2.879094 3.573413 2.676529 2.776396 3.479682 10 H 3.572879 4.422735 3.198284 2.919978 4.042204 11 C 2.676721 3.198981 2.019786 2.391195 2.457004 12 H 2.776867 2.921112 2.391454 3.105550 2.545200 13 H 3.479631 4.042639 2.456729 2.544573 2.631905 14 C 2.676705 3.198948 3.146402 3.447634 4.036522 15 H 3.479623 4.042599 4.036364 4.164730 5.000139 16 H 2.776815 2.921035 3.447747 4.022587 4.165013 6 7 8 9 10 6 C 0.000000 7 H 1.075986 0.000000 8 H 1.074227 1.801397 0.000000 9 C 2.676513 3.479674 2.776345 0.000000 10 H 3.198250 4.042164 2.919902 1.075881 0.000000 11 C 3.146402 4.036543 3.447585 1.389322 2.121068 12 H 3.447797 4.165099 4.022587 2.127338 3.056374 13 H 4.036343 5.000139 4.164644 2.130093 2.437175 14 C 2.019788 2.457011 2.391195 1.389320 2.121065 15 H 2.456735 2.631890 2.544607 2.130095 2.437183 16 H 2.391455 2.545234 3.105553 2.127333 3.056374 11 12 13 14 15 11 C 0.000000 12 H 1.074216 0.000000 13 H 1.075983 1.801459 0.000000 14 C 2.412541 2.705939 3.378525 0.000000 15 H 3.378528 3.756973 4.251411 1.075983 0.000000 16 H 2.705925 2.556694 3.756964 1.074216 1.801459 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 -1.412644 -0.000007 -0.277278 2 1 0 -1.803939 -0.000021 -1.279473 3 6 0 -0.976675 1.206263 0.256672 4 1 0 -0.821899 1.278385 1.317242 5 1 0 -1.300978 2.125700 -0.198532 6 6 0 -0.976669 -1.206258 0.256703 7 1 0 -1.300983 -2.125713 -0.198456 8 1 0 -0.821858 -1.278338 1.317270 9 6 0 1.412528 -0.000007 0.277325 10 1 0 1.803087 -0.000022 1.279814 11 6 0 0.976770 1.206273 -0.256735 12 1 0 0.822308 1.278371 -1.317340 13 1 0 1.300778 2.125699 0.198693 14 6 0 0.976762 -1.206268 -0.256765 15 1 0 1.300781 -2.125712 0.198617 16 1 0 0.822265 -1.278323 -1.317368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904576 4.0350468 2.4719072 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 231.7706508096 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) = -231.619321970 A.U. after 10 cycles Convg = 0.7562D-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 3.37D+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= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.04D-05 3.27D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.62D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.05D-10 5.46D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.27D-12 7.03D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.34D-13 2.43D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.92D-14 6.83D-08. Inverted reduced A of dimension 30 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= 6.97D-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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-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 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.87D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. Inverted reduced A of dimension 301 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 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10059 -1.03223 -0.95532 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50788 -0.50749 -0.50298 Alpha occ. eigenvalues -- -0.47907 -0.33725 -0.28104 Alpha virt. eigenvalues -- 0.14399 0.20694 0.28004 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32787 0.33098 0.34117 0.37751 0.38020 Alpha virt. eigenvalues -- 0.38453 0.38824 0.41871 0.53010 0.53984 Alpha virt. eigenvalues -- 0.57301 0.57357 0.87994 0.88837 0.89381 Alpha virt. eigenvalues -- 0.93599 0.97949 0.98264 1.06944 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12111 1.14717 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28946 1.29566 1.31542 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41959 1.43380 Alpha virt. eigenvalues -- 1.45960 1.48839 1.61260 1.62725 1.67693 Alpha virt. eigenvalues -- 1.77703 1.95884 2.00074 2.28260 2.30814 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303566 0.407692 0.438444 -0.049695 -0.044480 0.438446 2 H 0.407692 0.468905 -0.042433 0.002276 -0.002382 -0.042433 3 C 0.438444 -0.042433 5.373497 0.397055 0.387646 -0.112793 4 H -0.049695 0.002276 0.397055 0.474433 -0.024083 0.000552 5 H -0.044480 -0.002382 0.387646 -0.024083 0.471749 0.003386 6 C 0.438446 -0.042433 -0.112793 0.000552 0.003386 5.373501 7 H -0.044479 -0.002382 0.003386 -0.000042 -0.000062 0.387646 8 H -0.049695 0.002276 0.000552 0.001854 -0.000042 0.397055 9 C -0.052687 0.000011 -0.055879 -0.006397 0.001085 -0.055881 10 H 0.000011 0.000004 0.000219 0.000402 -0.000017 0.000219 11 C -0.055844 0.000218 0.093263 -0.021077 -0.010551 -0.018445 12 H -0.006384 0.000400 -0.021050 0.000964 -0.000567 0.000462 13 H 0.001084 -0.000016 -0.010568 -0.000568 -0.000292 0.000187 14 C -0.055846 0.000218 -0.018445 0.000462 0.000187 0.093260 15 H 0.001084 -0.000016 0.000187 -0.000011 0.000000 -0.010568 16 H -0.006384 0.000401 0.000462 -0.000005 -0.000011 -0.021050 7 8 9 10 11 12 1 C -0.044479 -0.049695 -0.052687 0.000011 -0.055844 -0.006384 2 H -0.002382 0.002276 0.000011 0.000004 0.000218 0.000400 3 C 0.003386 0.000552 -0.055879 0.000219 0.093263 -0.021050 4 H -0.000042 0.001854 -0.006397 0.000402 -0.021077 0.000964 5 H -0.000062 -0.000042 0.001085 -0.000017 -0.010551 -0.000567 6 C 0.387646 0.397055 -0.055881 0.000219 -0.018445 0.000462 7 H 0.471747 -0.024082 0.001085 -0.000017 0.000187 -0.000011 8 H -0.024082 0.474433 -0.006398 0.000402 0.000462 -0.000005 9 C 0.001085 -0.006398 5.303626 0.407690 0.438447 -0.049697 10 H -0.000017 0.000402 0.407690 0.468958 -0.042448 0.002277 11 C 0.000187 0.000462 0.438447 -0.042448 5.373497 0.397045 12 H -0.000011 -0.000005 -0.049697 0.002277 0.397045 0.474394 13 H 0.000000 -0.000011 -0.044482 -0.002382 0.387648 -0.024071 14 C -0.010551 -0.021077 0.438448 -0.042449 -0.112791 0.000551 15 H -0.000292 -0.000568 -0.044482 -0.002382 0.003386 -0.000042 16 H -0.000567 0.000964 -0.049697 0.002277 0.000551 0.001854 13 14 15 16 1 C 0.001084 -0.055846 0.001084 -0.006384 2 H -0.000016 0.000218 -0.000016 0.000401 3 C -0.010568 -0.018445 0.000187 0.000462 4 H -0.000568 0.000462 -0.000011 -0.000005 5 H -0.000292 0.000187 0.000000 -0.000011 6 C 0.000187 0.093260 -0.010568 -0.021050 7 H 0.000000 -0.010551 -0.000292 -0.000567 8 H -0.000011 -0.021077 -0.000568 0.000964 9 C -0.044482 0.438448 -0.044482 -0.049697 10 H -0.002382 -0.042449 -0.002382 0.002277 11 C 0.387648 -0.112791 0.003386 0.000551 12 H -0.024071 0.000551 -0.000042 0.001854 13 H 0.471732 0.003386 -0.000062 -0.000042 14 C 0.003386 5.373502 0.387648 0.397045 15 H -0.000062 0.387648 0.471729 -0.024071 16 H -0.000042 0.397045 -0.024071 0.474394 Mulliken atomic charges: 1 1 C -0.224832 2 H 0.207261 3 C -0.433543 4 H 0.223880 5 H 0.218433 6 C -0.433543 7 H 0.218434 8 H 0.223880 9 C -0.224790 10 H 0.207234 11 C -0.433546 12 H 0.223879 13 H 0.218458 14 C -0.433546 15 H 0.218459 16 H 0.223880 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017571 3 C 0.008771 6 C 0.008772 9 C -0.017556 11 C 0.008792 14 C 0.008793 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212621 2 H 0.027451 3 C 0.084240 4 H -0.009735 5 H 0.018072 6 C 0.084238 7 H 0.018075 8 H -0.009735 9 C -0.212680 10 H 0.027443 11 C 0.084239 12 H -0.009705 13 H 0.018092 14 C 0.084238 15 H 0.018095 16 H -0.009705 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185170 2 H 0.000000 3 C 0.092577 4 H 0.000000 5 H 0.000000 6 C 0.092578 7 H 0.000000 8 H 0.000000 9 C -0.185237 10 H 0.000000 11 C 0.092625 12 H 0.000000 13 H 0.000000 14 C 0.092627 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3837 YY= -35.6400 ZZ= -36.8787 XY= 0.0000 XZ= 2.0277 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4162 YY= 3.3275 ZZ= 2.0888 XY= 0.0000 XZ= 2.0277 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0084 YYY= -0.0003 ZZZ= 0.0000 XYY= -0.0004 XXY= -0.0001 XXZ= -0.0050 XZZ= 0.0017 YZZ= 0.0001 YYZ= 0.0015 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5856 YYYY= -308.2584 ZZZZ= -86.4833 XXXY= 0.0000 XXXZ= 13.2215 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6628 ZZZY= 0.0000 XXYY= -111.4627 XXZZ= -73.4657 YYZZ= -68.8285 XXYZ= 0.0000 YYXZ= 4.0322 ZZXY= 0.0000 N-N= 2.317706508096D+02 E-N=-1.001881680748D+03 KE= 2.312271885406D+02 Exact polarizability: 64.171 0.000 70.928 5.821 0.000 49.756 Approx polarizability: 63.905 0.000 69.175 7.412 0.000 45.872 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 --- -818.0867 -5.3277 -5.2849 0.0001 0.0008 0.0010 Low frequencies --- 4.1393 209.4911 396.2614 ****** 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 -- -818.0867 209.4911 396.2614 Red. masses -- 9.8823 2.2184 6.7581 Frc consts -- 3.8968 0.0574 0.6252 IR Inten -- 5.9301 1.5683 0.0000 Raman Activ -- 0.0000 0.0000 16.7861 Depolar (P) -- 0.7254 0.7427 0.3861 Depolar (U) -- 0.8409 0.8523 0.5571 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 -0.20 0.05 0.05 0.16 -0.20 0.15 0.15 0.02 -0.01 5 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.15 -0.02 -0.01 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 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 13 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.3026 421.9307 496.9281 Red. masses -- 4.3768 1.9985 1.8037 Frc consts -- 0.4534 0.2096 0.2624 IR Inten -- 0.0000 6.3599 0.0000 Raman Activ -- 17.1839 0.0000 3.8595 Depolar (P) -- 0.7500 0.3112 0.5424 Depolar (U) -- 0.8571 0.4746 0.7033 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 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 5 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 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 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1460 575.0538 876.1097 Red. masses -- 1.5772 2.6393 1.6014 Frc consts -- 0.2592 0.5142 0.7242 IR Inten -- 1.2870 0.0000 170.9434 Raman Activ -- 0.0001 36.2776 0.0894 Depolar (P) -- 0.7220 0.7496 0.7217 Depolar (U) -- 0.8385 0.8569 0.8384 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 0.16 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.37 0.00 0.19 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 4 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.15 -0.04 -0.04 5 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.39 -0.03 0.13 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.39 0.03 0.13 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.15 0.04 -0.04 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.29 0.00 0.16 11 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 0.00 12 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 13 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.33 0.03 0.10 14 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 0.00 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.33 -0.03 0.10 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.7236 905.3438 909.7583 Red. masses -- 1.3929 1.1817 1.1450 Frc consts -- 0.6308 0.5707 0.5583 IR Inten -- 1.5796 30.2705 0.0015 Raman Activ -- 9.6759 0.0000 0.7445 Depolar (P) -- 0.7211 0.7494 0.7500 Depolar (U) -- 0.8379 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.38 0.00 -0.14 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.00 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 -0.12 0.05 0.03 -0.18 -0.03 0.05 0.29 -0.20 -0.07 5 1 0.27 -0.02 -0.15 -0.42 -0.02 0.17 -0.20 0.11 0.25 6 6 0.00 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 0.27 0.02 -0.15 0.42 -0.02 -0.17 0.20 0.11 -0.25 8 1 -0.12 -0.05 0.03 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.44 0.00 0.18 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 0.15 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 1 -0.34 -0.02 0.17 0.42 -0.02 -0.17 -0.21 -0.11 0.26 14 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 15 1 -0.34 0.02 0.17 -0.42 -0.02 0.17 0.21 -0.11 -0.26 16 1 0.15 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.2792 1086.9616 1097.1654 Red. masses -- 1.2976 1.9492 1.2747 Frc consts -- 0.7943 1.3569 0.9040 IR Inten -- 3.4313 0.0002 38.3197 Raman Activ -- 0.0000 36.7416 0.0002 Depolar (P) -- 0.3030 0.1279 0.0593 Depolar (U) -- 0.4651 0.2269 0.1120 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 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 5 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 6 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 7 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 8 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 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 0.18 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 -0.24 -0.29 0.10 0.03 -0.09 -0.01 0.25 0.08 -0.05 13 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 1 0.24 -0.29 -0.10 0.03 0.09 -0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5661 1135.3358 1137.6311 Red. masses -- 1.0522 1.7010 1.0262 Frc consts -- 0.7605 1.2918 0.7825 IR Inten -- 0.0000 4.3756 2.7761 Raman Activ -- 3.5632 0.0000 0.0000 Depolar (P) -- 0.7500 0.0798 0.7474 Depolar (U) -- 0.8571 0.1477 0.8555 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 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 5 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.05 6 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 7 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.05 8 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 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 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.05 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 15 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.05 16 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1165.0547 1222.2572 1247.6354 Red. masses -- 1.2570 1.1707 1.2330 Frc consts -- 1.0053 1.0305 1.1308 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0258 12.6584 7.7044 Depolar (P) -- 0.6672 0.0873 0.7500 Depolar (U) -- 0.8004 0.1606 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 0.07 0.01 -0.02 4 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 5 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 8 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 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 0.07 -0.01 -0.02 12 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 13 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 -0.34 0.06 0.09 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 0.34 0.06 -0.09 16 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.4095 1367.9390 1391.4091 Red. masses -- 1.3418 1.4598 1.8712 Frc consts -- 1.2699 1.6094 2.1344 IR Inten -- 6.2417 2.9532 0.0000 Raman Activ -- 0.0000 0.0000 23.9139 Depolar (P) -- 0.1437 0.7477 0.2116 Depolar (U) -- 0.2512 0.8556 0.3492 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 0.03 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 0.40 0.08 -0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 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 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9865 1414.3144 1575.2540 Red. masses -- 1.3660 1.9615 1.4001 Frc consts -- 1.6046 2.3117 2.0470 IR Inten -- 0.0000 1.1665 4.8893 Raman Activ -- 26.1101 0.0000 0.0000 Depolar (P) -- 0.7500 0.7257 0.7488 Depolar (U) -- 0.8571 0.8411 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 5 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 6 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9711 1677.6836 1679.4036 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8904 2.3747 2.0322 IR Inten -- 0.0000 0.2015 11.5259 Raman Activ -- 18.2354 0.0000 0.0073 Depolar (P) -- 0.7500 0.7493 0.7461 Depolar (U) -- 0.8571 0.8567 0.8546 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 -0.03 0.01 0.06 0.03 4 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.32 0.04 5 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.31 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.31 8 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.32 0.04 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 0.03 0.01 -0.06 0.03 12 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 13 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.33 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.33 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6432 1731.8834 3299.2413 Red. masses -- 1.2184 2.5150 1.0606 Frc consts -- 2.0276 4.4444 6.8017 IR Inten -- 0.0047 0.0000 18.9711 Raman Activ -- 18.7665 3.2880 0.0031 Depolar (P) -- 0.7470 0.7500 0.2263 Depolar (U) -- 0.8552 0.8571 0.3690 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 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 3 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 4 1 -0.07 0.33 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.26 5 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.17 6 6 -0.01 0.06 -0.04 -0.02 0.11 -0.03 0.00 -0.03 0.01 7 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.32 0.17 8 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 11 6 0.01 -0.05 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 12 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 13 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 0.11 0.32 0.17 14 6 0.01 0.05 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.32 0.03 0.02 0.22 0.11 -0.32 0.16 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 34 35 36 A A A Frequencies -- 3299.7960 3303.9841 3306.1733 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8414 6.8079 IR Inten -- 0.0014 0.0003 42.1625 Raman Activ -- 48.8187 146.5202 0.0013 Depolar (P) -- 0.7500 0.2778 0.7133 Depolar (U) -- 0.8571 0.4348 0.8327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.06 -0.02 -0.33 5 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.11 0.32 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 8 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.02 0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.15 0.00 -0.37 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 0.06 -0.02 0.34 13 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.11 -0.32 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.6763 3319.3259 3372.6123 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0488 7.0322 7.4698 IR Inten -- 26.7374 0.0005 6.2070 Raman Activ -- 0.0113 322.5526 0.0097 Depolar (P) -- 0.0839 0.1388 0.7498 Depolar (U) -- 0.1548 0.2438 0.8570 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 0.57 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 -0.06 -0.03 -0.36 5 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 0.06 -0.03 0.36 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 -0.51 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 0.06 -0.03 0.36 13 1 0.02 0.08 0.04 -0.04 -0.13 -0.06 0.10 0.29 0.14 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.08 0.04 -0.04 0.13 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.2127 3378.6257 3383.1183 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4943 7.4894 7.5000 IR Inten -- 0.0058 0.0005 43.2829 Raman Activ -- 124.6682 93.1909 0.0155 Depolar (P) -- 0.6449 0.7500 0.6876 Depolar (U) -- 0.7841 0.8571 0.8149 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 0.00 -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 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 5 1 0.10 -0.29 0.14 0.09 -0.27 0.13 -0.09 0.27 -0.13 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.10 0.29 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 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 -0.06 0.03 -0.34 0.06 -0.03 0.38 -0.06 0.03 -0.37 13 1 -0.09 -0.28 -0.14 0.10 0.28 0.13 -0.09 -0.27 -0.13 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.09 0.28 -0.14 -0.10 0.28 -0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.34 -0.06 -0.03 -0.38 -0.06 -0.03 -0.37 ------------------- - 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 -- 393.15061 447.26649 730.10072 X 0.99990 0.00000 0.01385 Y 0.00000 1.00000 0.00000 Z -0.01385 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19365 0.11863 Rotational constants (GHZ): 4.59046 4.03505 2.47191 1 imaginary frequencies ignored. Zero-point vibrational energy 400722.7 (Joules/Mol) 95.77502 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.41 570.13 603.28 607.06 714.97 (Kelvin) 759.88 827.37 1260.52 1261.41 1302.59 1308.94 1466.51 1563.89 1578.57 1593.54 1633.49 1636.80 1676.25 1758.55 1795.07 1823.52 1968.16 2001.92 2031.53 2034.88 2266.44 2310.63 2413.81 2416.28 2418.07 2491.79 4746.87 4747.66 4753.69 4756.84 4771.95 4775.76 4852.43 4860.49 4861.08 4867.55 Zero-point correction= 0.152627 (Hartree/Particle) Thermal correction to Energy= 0.157986 Thermal correction to Enthalpy= 0.158930 Thermal correction to Gibbs Free Energy= 0.124122 Sum of electronic and zero-point Energies= -231.466695 Sum of electronic and thermal Energies= -231.461336 Sum of electronic and thermal Enthalpies= -231.460392 Sum of electronic and thermal Free Energies= -231.495200 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.138 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.885 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.809351D-57 -57.091863 -131.458873 Total V=0 0.129309D+14 13.111628 30.190638 Vib (Bot) 0.215893D-69 -69.665761 -160.411342 Vib (Bot) 1 0.948282D+00 -0.023062 -0.053103 Vib (Bot) 2 0.451022D+00 -0.345802 -0.796238 Vib (Bot) 3 0.418988D+00 -0.377798 -0.869912 Vib (Bot) 4 0.415542D+00 -0.381385 -0.878171 Vib (Bot) 5 0.331639D+00 -0.479335 -1.103709 Vib (Bot) 6 0.303335D+00 -0.518078 -1.192919 Vib (Bot) 7 0.266299D+00 -0.574630 -1.323135 Vib (V=0) 0.344929D+01 0.537730 1.238169 Vib (V=0) 1 0.157203D+01 0.196460 0.452365 Vib (V=0) 2 0.117337D+01 0.069433 0.159876 Vib (V=0) 3 0.115234D+01 0.061582 0.141797 Vib (V=0) 4 0.115013D+01 0.060749 0.139879 Vib (V=0) 5 0.109999D+01 0.041388 0.095298 Vib (V=0) 6 0.108482D+01 0.035357 0.081412 Vib (V=0) 7 0.106649D+01 0.027958 0.064376 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128263D+06 5.108100 11.761836 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162024 0.000000608 -0.000080634 2 1 -0.000072447 -0.000000111 0.000034836 3 6 -0.000049963 -0.000036756 0.000084784 4 1 -0.000059255 -0.000009887 0.000023649 5 1 0.000031558 0.000014861 -0.000014589 6 6 -0.000051387 0.000036809 0.000085067 7 1 0.000032107 -0.000014885 -0.000015262 8 1 -0.000059848 0.000009357 0.000024152 9 6 -0.000152206 0.000000801 0.000109939 10 1 0.000092771 -0.000000036 -0.000042074 11 6 0.000029976 -0.000042474 -0.000076192 12 1 0.000050873 0.000000390 -0.000031283 13 1 -0.000018186 0.000014448 0.000002774 14 6 0.000031120 0.000042593 -0.000077657 15 1 -0.000018646 -0.000014699 0.000003622 16 1 0.000051508 -0.000001020 -0.000031132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162024 RMS 0.000054788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035674 RMS 0.000014174 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 --- -0.04057 0.00725 0.00744 0.00838 0.00881 Eigenvalues --- 0.01701 0.01781 0.01961 0.02026 0.02280 Eigenvalues --- 0.02622 0.02626 0.02737 0.02784 0.02946 Eigenvalues --- 0.04876 0.06920 0.07872 0.08669 0.09155 Eigenvalues --- 0.10249 0.10258 0.10640 0.10827 0.13305 Eigenvalues --- 0.13389 0.13929 0.16145 0.28886 0.29081 Eigenvalues --- 0.30895 0.31817 0.32091 0.33109 0.33925 Eigenvalues --- 0.36182 0.36774 0.38524 0.38975 0.43485 Eigenvalues --- 0.51531 0.54484 Eigenvalue 1 is -4.06D-02 should be greater than 0.000000 Eigenvector: R13 R6 R10 R16 R8 1 0.35332 -0.35332 -0.19888 0.19888 -0.19878 R14 D41 D32 D16 D7 1 0.19878 0.13340 0.13340 0.13335 0.13334 Angle between quadratic step and forces= 38.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040439 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 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 2.62547 -0.00003 0.00000 -0.00013 -0.00013 2.62534 R3 2.62546 -0.00003 0.00000 -0.00013 -0.00013 2.62534 R4 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R5 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R6 3.81684 0.00000 0.00000 0.00122 0.00122 3.81806 R7 4.51919 0.00003 0.00000 0.00150 0.00150 4.52070 R8 4.64254 0.00000 0.00000 0.00076 0.00076 4.64331 R9 4.51870 0.00004 0.00000 0.00199 0.00199 4.52070 R10 4.64307 -0.00001 0.00000 0.00024 0.00024 4.64331 R11 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R12 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R13 3.81685 0.00000 0.00000 0.00122 0.00122 3.81807 R14 4.64256 0.00000 0.00000 0.00075 0.00075 4.64331 R15 4.51919 0.00003 0.00000 0.00151 0.00151 4.52070 R16 4.64308 -0.00001 0.00000 0.00023 0.00023 4.64331 R17 4.51870 0.00004 0.00000 0.00200 0.00200 4.52070 R18 2.03312 -0.00001 0.00000 -0.00006 -0.00006 2.03306 R19 2.62544 -0.00002 0.00000 -0.00010 -0.00010 2.62534 R20 2.62543 -0.00002 0.00000 -0.00010 -0.00010 2.62534 R21 2.02997 0.00000 0.00000 0.00005 0.00005 2.03002 R22 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R23 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R24 2.02997 0.00000 0.00000 0.00005 0.00005 2.03002 A1 2.06251 0.00000 0.00000 0.00032 0.00032 2.06283 A2 2.06251 0.00000 0.00000 0.00032 0.00032 2.06283 A3 2.10324 0.00000 0.00000 -0.00010 -0.00010 2.10314 A4 2.07480 -0.00001 0.00000 -0.00006 -0.00006 2.07474 A5 2.07687 0.00000 0.00000 0.00021 0.00021 2.07707 A6 1.77808 -0.00001 0.00000 -0.00046 -0.00046 1.77762 A7 1.58008 -0.00001 0.00000 -0.00054 -0.00054 1.57954 A8 2.22278 0.00000 0.00000 -0.00050 -0.00050 2.22228 A9 1.98639 0.00001 0.00000 0.00012 0.00012 1.98651 A10 2.14052 0.00002 0.00000 0.00039 0.00039 2.14092 A11 1.43499 0.00002 0.00000 0.00070 0.00070 1.43569 A12 1.49323 -0.00001 0.00000 -0.00026 -0.00026 1.49298 A13 1.52040 -0.00002 0.00000 -0.00059 -0.00059 1.51981 A14 0.76095 0.00000 0.00000 -0.00018 -0.00018 0.76077 A15 2.07687 0.00000 0.00000 0.00020 0.00020 2.07708 A16 2.07480 -0.00001 0.00000 -0.00006 -0.00006 2.07475 A17 1.77807 -0.00001 0.00000 -0.00044 -0.00044 1.77762 A18 2.22277 0.00000 0.00000 -0.00049 -0.00049 2.22228 A19 1.58004 -0.00001 0.00000 -0.00050 -0.00050 1.57954 A20 1.98639 0.00001 0.00000 0.00012 0.00012 1.98651 A21 1.52038 -0.00002 0.00000 -0.00057 -0.00057 1.51981 A22 1.49327 -0.00001 0.00000 -0.00029 -0.00029 1.49297 A23 1.43501 0.00002 0.00000 0.00067 0.00067 1.43568 A24 2.14053 0.00002 0.00000 0.00039 0.00039 2.14092 A25 0.76095 0.00000 0.00000 -0.00018 -0.00018 0.76077 A26 2.06241 0.00001 0.00000 0.00042 0.00042 2.06283 A27 2.06241 0.00001 0.00000 0.00042 0.00042 2.06283 A28 2.10331 -0.00002 0.00000 -0.00016 -0.00016 2.10314 A29 1.77790 0.00000 0.00000 -0.00028 -0.00028 1.77762 A30 0.76092 0.00000 0.00000 -0.00014 -0.00014 0.76077 A31 1.57988 -0.00001 0.00000 -0.00034 -0.00034 1.57954 A32 2.14089 0.00001 0.00000 0.00002 0.00002 2.14092 A33 1.49285 0.00000 0.00000 0.00013 0.00013 1.49298 A34 2.22253 0.00000 0.00000 -0.00025 -0.00025 2.22228 A35 1.43536 0.00001 0.00000 0.00033 0.00033 1.43569 A36 1.52015 -0.00001 0.00000 -0.00034 -0.00034 1.51981 A37 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07474 A38 2.07689 0.00000 0.00000 0.00018 0.00018 2.07707 A39 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A40 1.77789 0.00000 0.00000 -0.00027 -0.00027 1.77762 A41 0.76092 0.00000 0.00000 -0.00014 -0.00014 0.76077 A42 2.22251 0.00000 0.00000 -0.00024 -0.00024 2.22228 A43 1.52013 -0.00001 0.00000 -0.00032 -0.00032 1.51981 A44 1.43538 0.00001 0.00000 0.00030 0.00030 1.43568 A45 1.57984 -0.00001 0.00000 -0.00030 -0.00030 1.57954 A46 1.49288 0.00000 0.00000 0.00009 0.00009 1.49297 A47 2.14090 0.00001 0.00000 0.00002 0.00002 2.14092 A48 2.07690 0.00000 0.00000 0.00018 0.00018 2.07708 A49 2.07476 0.00000 0.00000 -0.00002 -0.00002 2.07474 A50 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 2.87216 -0.00002 0.00000 -0.00113 -0.00113 2.87103 D2 0.31723 -0.00003 0.00000 -0.00166 -0.00166 0.31557 D3 -1.59144 -0.00001 0.00000 -0.00081 -0.00081 -1.59224 D4 -1.17002 -0.00001 0.00000 -0.00106 -0.00106 -1.17108 D5 -1.61177 0.00000 0.00000 -0.00053 -0.00053 -1.61230 D6 -0.62565 0.00000 0.00000 0.00061 0.00061 -0.62503 D7 3.10261 -0.00001 0.00000 0.00008 0.00008 3.10269 D8 1.19394 0.00001 0.00000 0.00093 0.00093 1.19487 D9 1.61535 0.00001 0.00000 0.00068 0.00068 1.61604 D10 1.17361 0.00002 0.00000 0.00121 0.00121 1.17482 D11 -0.31726 0.00003 0.00000 0.00169 0.00169 -0.31556 D12 -2.87220 0.00002 0.00000 0.00116 0.00116 -2.87104 D13 1.59141 0.00001 0.00000 0.00084 0.00084 1.59224 D14 1.61170 0.00000 0.00000 0.00060 0.00060 1.61230 D15 1.17001 0.00001 0.00000 0.00107 0.00107 1.17108 D16 -3.10263 0.00001 0.00000 -0.00005 -0.00005 -3.10268 D17 0.62561 0.00000 0.00000 -0.00058 -0.00058 0.62503 D18 -1.19397 -0.00001 0.00000 -0.00090 -0.00090 -1.19487 D19 -1.17367 -0.00002 0.00000 -0.00114 -0.00114 -1.17482 D20 -1.61537 -0.00001 0.00000 -0.00067 -0.00067 -1.61604 D21 -0.95903 -0.00002 0.00000 -0.00047 -0.00047 -0.95950 D22 0.95910 0.00002 0.00000 0.00040 0.00040 0.95950 D23 -1.59070 -0.00001 0.00000 -0.00154 -0.00154 -1.59224 D24 -1.16922 -0.00002 0.00000 -0.00186 -0.00186 -1.17108 D25 -1.61095 -0.00001 0.00000 -0.00136 -0.00136 -1.61230 D26 2.87267 -0.00003 0.00000 -0.00163 -0.00163 2.87103 D27 0.31747 -0.00002 0.00000 -0.00191 -0.00191 0.31557 D28 1.19424 0.00001 0.00000 0.00064 0.00064 1.19487 D29 1.61572 0.00000 0.00000 0.00032 0.00032 1.61604 D30 1.17399 0.00002 0.00000 0.00082 0.00082 1.17482 D31 -0.62558 0.00000 0.00000 0.00055 0.00055 -0.62503 D32 3.10241 0.00000 0.00000 0.00027 0.00027 3.10269 D33 1.59067 0.00001 0.00000 0.00157 0.00157 1.59224 D34 1.61088 0.00001 0.00000 0.00142 0.00142 1.61230 D35 1.16921 0.00002 0.00000 0.00187 0.00187 1.17108 D36 -0.31750 0.00002 0.00000 0.00194 0.00194 -0.31556 D37 -2.87271 0.00003 0.00000 0.00167 0.00167 -2.87104 D38 -1.19426 -0.00001 0.00000 -0.00061 -0.00061 -1.19487 D39 -1.17406 -0.00002 0.00000 -0.00076 -0.00076 -1.17482 D40 -1.61573 0.00000 0.00000 -0.00031 -0.00031 -1.61604 D41 -3.10244 0.00000 0.00000 -0.00024 -0.00024 -3.10268 D42 0.62554 0.00000 0.00000 -0.00051 -0.00051 0.62503 Item Value Threshold Converged? 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8,0.00004247,0.00007619,-0.00005087,-0.00000039,0.00003128,0.00001819, -0.00001445,-0.00000277,-0.00003112,-0.00004259,0.00007766,0.00001865, 0.00001470,-0.00000362,-0.00005151,0.00000102,0.00003113|||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 07 15:02:00 2011.