Entering Link 1 = C:\G09W\l1.exe PID= 4804. 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 22-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\chairtsfreqhf.chk ---------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97656 -1.20638 -0.25711 H 1.30033 -2.12605 0.19798 H 0.82207 -1.278 -1.31774 C 1.4125 -0.00037 0.27739 C 0.97714 1.20613 -0.25648 H 1.80268 -0.00079 1.28003 H 1.30121 2.12534 0.19936 H 0.82311 1.27858 -1.31713 C -0.97681 -1.20605 0.25694 H -1.30153 -2.12558 -0.19779 H -0.82154 -1.27788 1.31746 C -1.41275 0.00013 -0.27721 C -0.97652 1.20649 0.25635 H -1.80473 -0.0001 -1.27913 H -1.30069 2.12581 -0.1992 H -0.82168 1.27897 1.31688 The following ModRedundant input section has been read: B 5 13 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0199 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4573 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3911 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.4567 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3918 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,13) 2.0198 calculate D2E/DX2 analytically ! ! R14 R(5,15) 2.4572 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.3909 calculate D2E/DX2 analytically ! ! R16 R(7,13) 2.4567 calculate D2E/DX2 analytically ! ! R17 R(8,13) 2.3916 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8217 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0008 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 87.0779 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 85.5381 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.8724 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 82.2742 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 122.6862 calculate D2E/DX2 analytically ! ! A8 A(4,1,9) 101.8529 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 127.3249 calculate D2E/DX2 analytically ! ! A10 A(4,1,11) 90.4913 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 43.5947 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 120.5092 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 118.1635 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.17 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 118.9933 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 118.8761 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 101.8692 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 127.3415 calculate D2E/DX2 analytically ! ! A19 A(4,5,16) 90.5352 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 113.8199 calculate D2E/DX2 analytically ! ! A21 A(7,5,15) 87.1097 calculate D2E/DX2 analytically ! ! A22 A(7,5,16) 85.514 calculate D2E/DX2 analytically ! ! A23 A(8,5,15) 82.2326 calculate D2E/DX2 analytically ! ! A24 A(8,5,16) 122.6704 calculate D2E/DX2 analytically ! ! A25 A(15,5,16) 43.5984 calculate D2E/DX2 analytically ! ! A26 A(1,9,12) 101.8728 calculate D2E/DX2 analytically ! ! A27 A(2,9,3) 43.5975 calculate D2E/DX2 analytically ! ! A28 A(2,9,10) 87.1086 calculate D2E/DX2 analytically ! ! A29 A(2,9,11) 82.2227 calculate D2E/DX2 analytically ! ! A30 A(2,9,12) 127.3544 calculate D2E/DX2 analytically ! ! A31 A(3,9,10) 85.5859 calculate D2E/DX2 analytically ! ! A32 A(3,9,11) 122.6319 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 90.5151 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.8098 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.9966 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 118.8789 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 120.5083 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 118.1753 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.1786 calculate D2E/DX2 analytically ! ! A40 A(5,13,12) 101.8901 calculate D2E/DX2 analytically ! ! A41 A(7,13,8) 43.5985 calculate D2E/DX2 analytically ! ! A42 A(7,13,12) 127.3691 calculate D2E/DX2 analytically ! ! A43 A(7,13,15) 87.1314 calculate D2E/DX2 analytically ! ! A44 A(7,13,16) 82.1852 calculate D2E/DX2 analytically ! ! A45 A(8,13,12) 90.5602 calculate D2E/DX2 analytically ! ! A46 A(8,13,15) 85.5498 calculate D2E/DX2 analytically ! ! A47 A(8,13,16) 122.6181 calculate D2E/DX2 analytically ! ! A48 A(12,13,15) 118.9912 calculate D2E/DX2 analytically ! ! A49 A(12,13,16) 118.8803 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 113.8133 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7659 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.2093 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.8259 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.6176 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -68.4538 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 91.1028 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) -67.3172 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) 92.2393 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -92.5959 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 66.9607 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,12) 54.9866 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,7) 177.7484 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,8) -35.854 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,13) 68.4215 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,15) 67.2441 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,16) 92.5812 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,7) 18.1931 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,8) 164.5907 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,13) -91.1337 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,15) -92.3111 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,16) -66.974 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,12) -54.9134 calculate D2E/DX2 analytically ! ! D23 D(1,9,12,13) -68.4114 calculate D2E/DX2 analytically ! ! D24 D(1,9,12,14) 91.2082 calculate D2E/DX2 analytically ! ! D25 D(2,9,12,13) -67.2648 calculate D2E/DX2 analytically ! ! D26 D(2,9,12,14) 92.3548 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,13) -92.544 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,14) 67.0756 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -177.782 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -18.1624 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 35.831 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) -164.5494 calculate D2E/DX2 analytically ! ! D33 D(9,12,13,5) 68.3797 calculate D2E/DX2 analytically ! ! D34 D(9,12,13,7) 67.1932 calculate D2E/DX2 analytically ! ! D35 D(9,12,13,8) 92.5308 calculate D2E/DX2 analytically ! ! D36 D(9,12,13,15) 177.7528 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,16) -35.86 calculate D2E/DX2 analytically ! ! D38 D(14,12,13,5) -91.2393 calculate D2E/DX2 analytically ! ! D39 D(14,12,13,7) -92.4258 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,8) -67.0882 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 18.1339 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 164.521 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976559 -1.206377 -0.257109 2 1 0 1.300331 -2.126054 0.197980 3 1 0 0.822072 -1.277998 -1.317737 4 6 0 1.412496 -0.000373 0.277388 5 6 0 0.977144 1.206132 -0.256484 6 1 0 1.802679 -0.000792 1.280025 7 1 0 1.301211 2.125338 0.199355 8 1 0 0.823111 1.278583 -1.317126 9 6 0 -0.976808 -1.206054 0.256942 10 1 0 -1.301529 -2.125580 -0.197788 11 1 0 -0.821538 -1.277881 1.317463 12 6 0 -1.412749 0.000130 -0.277206 13 6 0 -0.976516 1.206492 0.256349 14 1 0 -1.804725 -0.000104 -1.279128 15 1 0 -1.300691 2.125808 -0.199198 16 1 0 -0.821676 1.278972 1.316877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075983 0.000000 3 H 1.074210 1.801480 0.000000 4 C 1.389307 2.130119 2.127287 0.000000 5 C 2.412509 3.378528 2.705773 1.389318 0.000000 6 H 2.121012 2.437194 3.056340 1.075883 2.121093 7 H 3.378473 4.251392 3.756839 2.130052 1.075987 8 H 2.705958 3.756972 2.556581 2.127341 1.074214 9 C 2.019874 2.456672 2.391811 2.676352 3.146455 10 H 2.457262 2.631788 2.546048 3.479688 4.036843 11 H 2.391138 2.544596 3.105758 2.775732 3.447156 12 C 2.676725 3.479549 2.776822 2.879164 2.677024 13 C 3.146439 4.036496 3.447514 2.676629 2.019848 14 H 3.199243 4.042633 2.921398 3.573969 3.199938 15 H 4.036419 5.000140 4.164510 3.479822 2.457156 16 H 3.447904 4.165219 4.022585 2.776470 2.390925 6 7 8 9 10 6 H 0.000000 7 H 2.437160 0.000000 8 H 3.056394 1.801468 0.000000 9 C 3.197640 4.036194 3.448307 0.000000 10 H 4.041629 5.000228 4.165974 1.075988 0.000000 11 H 2.918711 4.163908 4.022616 1.074231 1.801380 12 C 3.572667 3.479827 2.777579 1.389330 2.130099 13 C 3.198339 2.456739 2.391585 2.412546 3.378547 14 H 4.422966 4.043545 2.922671 2.121149 2.437242 15 H 4.042454 2.632250 2.545209 3.378501 4.251388 16 H 2.919999 2.543981 3.105366 2.706082 3.757052 11 12 13 14 15 11 H 0.000000 12 C 2.127396 0.000000 13 C 2.705936 1.389349 0.000000 14 H 3.056412 1.075868 2.121201 0.000000 15 H 3.756986 2.130058 1.075990 2.437171 0.000000 16 H 2.556853 2.127417 1.074220 3.056413 1.801408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976558 -1.206377 -0.257109 2 1 0 1.300330 -2.126055 0.197980 3 1 0 0.822071 -1.277998 -1.317737 4 6 0 1.412496 -0.000374 0.277388 5 6 0 0.977145 1.206132 -0.256484 6 1 0 1.802679 -0.000793 1.280025 7 1 0 1.301212 2.125337 0.199355 8 1 0 0.823112 1.278583 -1.317126 9 6 0 -0.976809 -1.206053 0.256942 10 1 0 -1.301530 -2.125579 -0.197788 11 1 0 -0.821539 -1.277880 1.317463 12 6 0 -1.412749 0.000131 -0.277206 13 6 0 -0.976515 1.206493 0.256349 14 1 0 -1.804725 -0.000103 -1.279128 15 1 0 -1.300690 2.125809 -0.199198 16 1 0 -0.821675 1.278973 1.316877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904879 4.0347967 2.4718128 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 231.7681735914 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) = -231.619321918 A.U. after 11 cycles Convg = 0.3047D-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= 7.05D-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 6.63D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.09D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.03D-12 7.31D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.08D-13 2.01D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-14 5.99D-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= 6.97D-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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 8.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-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 -1.10058 -1.03223 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74766 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50789 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47907 -0.33724 -0.28105 Alpha virt. eigenvalues -- 0.14399 0.20691 0.28004 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32787 0.33098 0.34117 0.37751 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41870 0.53011 0.53984 Alpha virt. eigenvalues -- 0.57301 0.57358 0.87994 0.88836 0.89381 Alpha virt. eigenvalues -- 0.93599 0.97950 0.98264 1.06944 1.07132 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12114 1.14716 1.20023 Alpha virt. eigenvalues -- 1.26127 1.28947 1.29567 1.31542 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40638 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45959 1.48840 1.61261 1.62721 1.67694 Alpha virt. eigenvalues -- 1.77706 1.95880 2.00069 2.28260 2.30810 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373489 0.387647 0.397039 0.438444 -0.112805 -0.042460 2 H 0.387647 0.471716 -0.024066 -0.044478 0.003386 -0.002381 3 H 0.397039 -0.024066 0.474376 -0.049703 0.000549 0.002278 4 C 0.438444 -0.044478 -0.049703 5.303656 0.438451 0.407690 5 C -0.112805 0.003386 0.000549 0.438451 5.373440 -0.042445 6 H -0.042460 -0.002381 0.002278 0.407690 -0.042445 0.468975 7 H 0.003387 -0.000062 -0.000042 -0.044492 0.387649 -0.002383 8 H 0.000547 -0.000042 0.001855 -0.049692 0.397040 0.002277 9 C 0.093273 -0.010576 -0.021022 -0.055904 -0.018443 0.000217 10 H -0.010538 -0.000292 -0.000564 0.001085 0.000187 -0.000017 11 H -0.021089 -0.000567 0.000964 -0.006411 0.000462 0.000404 12 C -0.055832 0.001084 -0.006379 -0.052672 -0.055791 0.000011 13 C -0.018445 0.000187 0.000462 -0.055871 0.093266 0.000221 14 H 0.000216 -0.000016 0.000400 0.000010 0.000220 0.000004 15 H 0.000187 0.000000 -0.000011 0.001085 -0.010540 -0.000017 16 H 0.000461 -0.000011 -0.000005 -0.006403 -0.021096 0.000402 7 8 9 10 11 12 1 C 0.003387 0.000547 0.093273 -0.010538 -0.021089 -0.055832 2 H -0.000062 -0.000042 -0.010576 -0.000292 -0.000567 0.001084 3 H -0.000042 0.001855 -0.021022 -0.000564 0.000964 -0.006379 4 C -0.044492 -0.049692 -0.055904 0.001085 -0.006411 -0.052672 5 C 0.387649 0.397040 -0.018443 0.000187 0.000462 -0.055791 6 H -0.002383 0.002277 0.000217 -0.000017 0.000404 0.000011 7 H 0.471759 -0.024072 0.000187 0.000000 -0.000011 0.001084 8 H -0.024072 0.474371 0.000462 -0.000011 -0.000005 -0.006371 9 C 0.000187 0.000462 5.373459 0.387645 0.397063 0.438431 10 H 0.000000 -0.000011 0.387645 0.471741 -0.024085 -0.044478 11 H -0.000011 -0.000005 0.397063 -0.024085 0.474451 -0.049699 12 C 0.001084 -0.006371 0.438431 -0.044478 -0.049699 5.303533 13 C -0.010572 -0.021033 -0.112778 0.003385 0.000556 0.438440 14 H -0.000016 0.000398 -0.042425 -0.002381 0.002276 0.407694 15 H -0.000291 -0.000567 0.003386 -0.000062 -0.000042 -0.044490 16 H -0.000570 0.000964 0.000554 -0.000042 0.001853 -0.049693 13 14 15 16 1 C -0.018445 0.000216 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000462 0.000400 -0.000011 -0.000005 4 C -0.055871 0.000010 0.001085 -0.006403 5 C 0.093266 0.000220 -0.010540 -0.021096 6 H 0.000221 0.000004 -0.000017 0.000402 7 H -0.010572 -0.000016 -0.000291 -0.000570 8 H -0.021033 0.000398 -0.000567 0.000964 9 C -0.112778 -0.042425 0.003386 0.000554 10 H 0.003385 -0.002381 -0.000062 -0.000042 11 H 0.000556 0.002276 -0.000042 0.001853 12 C 0.438440 0.407694 -0.044490 -0.049693 13 C 5.373427 -0.042414 0.387646 0.397067 14 H -0.042414 0.468856 -0.002383 0.002275 15 H 0.387646 -0.002383 0.471774 -0.024084 16 H 0.397067 0.002275 -0.024084 0.474432 Mulliken atomic charges: 1 1 C -0.433522 2 H 0.218473 3 H 0.223870 4 C -0.224794 5 C -0.433530 6 H 0.207224 7 H 0.218446 8 H 0.223879 9 C -0.433528 10 H 0.218427 11 H 0.223881 12 C -0.224872 13 C -0.433543 14 H 0.207288 15 H 0.218407 16 H 0.223896 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008821 4 C -0.017571 5 C 0.008795 9 C 0.008779 12 C -0.017584 13 C 0.008760 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084239 2 H 0.018107 3 H -0.009700 4 C -0.212704 5 C 0.084270 6 H 0.027444 7 H 0.018059 8 H -0.009690 9 C 0.084234 10 H 0.018073 11 H -0.009753 12 C -0.212526 13 C 0.084186 14 H 0.027448 15 H 0.018043 16 H -0.009730 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092646 2 H 0.000000 3 H 0.000000 4 C -0.185259 5 C 0.092639 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092553 10 H 0.000000 11 H 0.000000 12 C -0.185078 13 C 0.092499 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0005 Z= -0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3821 YY= -35.6405 ZZ= -36.8788 XY= 0.0018 XZ= 2.0281 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4150 YY= 3.3266 ZZ= 2.0883 XY= 0.0018 XZ= 2.0281 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0189 YYY= -0.0042 ZZZ= 0.0005 XYY= -0.0001 XXY= -0.0029 XXZ= -0.0122 XZZ= 0.0042 YZZ= 0.0021 YYZ= 0.0022 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6018 YYYY= -308.2616 ZZZZ= -86.4819 XXXY= 0.0130 XXXZ= 13.2268 YYYX= 0.0048 YYYZ= -0.0036 ZZZX= 2.6628 ZZZY= -0.0008 XXYY= -111.4658 XXZZ= -73.4679 YYZZ= -68.8278 XXYZ= -0.0011 YYXZ= 4.0323 ZZXY= 0.0002 N-N= 2.317681735914D+02 E-N=-1.001876730112D+03 KE= 2.312271044253D+02 Exact polarizability: 64.173 0.002 70.929 5.820 -0.001 49.755 Approx polarizability: 63.905 0.001 69.177 7.412 -0.002 45.871 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 --- -818.1025 -5.4031 -4.7630 0.0007 0.0008 0.0009 Low frequencies --- 4.3548 209.4829 396.2028 ****** 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 -- -818.1025 209.4829 396.2028 Red. masses -- 9.8811 2.2184 6.7579 Frc consts -- 3.8965 0.0574 0.6250 IR Inten -- 5.9255 1.5679 0.0000 Raman Activ -- 0.0000 0.0000 16.7905 Depolar (P) -- 0.7257 0.4700 0.3858 Depolar (U) -- 0.8410 0.6395 0.5568 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -0.01 -0.02 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 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 0.16 -0.02 -0.01 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 11 1 0.20 0.04 -0.05 -0.16 -0.20 -0.15 -0.15 0.01 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 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 -0.15 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2869 421.9282 496.9217 Red. masses -- 4.3767 1.9985 1.8037 Frc consts -- 0.4533 0.2096 0.2624 IR Inten -- 0.0001 6.3585 0.0000 Raman Activ -- 17.1871 0.0002 3.8615 Depolar (P) -- 0.7500 0.6951 0.5425 Depolar (U) -- 0.8571 0.8201 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 3 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 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 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 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 -- 528.1433 575.0328 876.0865 Red. masses -- 1.5772 2.6393 1.5950 Frc consts -- 0.2592 0.5142 0.7213 IR Inten -- 1.2869 0.0000 166.3366 Raman Activ -- 0.0002 36.2700 0.3452 Depolar (P) -- 0.7253 0.7496 0.7224 Depolar (U) -- 0.8408 0.8569 0.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.00 2 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.29 0.03 -0.08 3 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.11 0.02 0.02 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.12 0.00 0.01 5 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.00 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.24 0.00 -0.14 7 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.29 -0.03 -0.08 8 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.11 -0.02 0.02 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.42 -0.02 -0.14 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.17 -0.04 0.04 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.17 0.00 0.02 13 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.03 0.01 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.41 0.00 -0.21 15 1 0.00 0.03 0.24 0.06 0.01 0.02 0.42 0.02 -0.14 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.17 0.04 0.04 10 11 12 A A A Frequencies -- 876.7162 905.3246 909.7435 Red. masses -- 1.3977 1.1817 1.1450 Frc consts -- 0.6330 0.5706 0.5583 IR Inten -- 6.0904 30.2675 0.0035 Raman Activ -- 9.4216 0.0001 0.7442 Depolar (P) -- 0.7211 0.7332 0.7500 Depolar (U) -- 0.8380 0.8461 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 1 -0.37 0.01 0.17 -0.42 -0.02 0.16 -0.21 0.11 0.26 3 1 0.16 -0.06 -0.04 -0.18 -0.03 0.05 0.28 -0.20 -0.07 4 6 0.13 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 6 1 -0.47 0.00 0.19 0.00 -0.11 0.00 0.00 -0.06 0.00 7 1 -0.36 -0.01 0.17 0.42 -0.02 -0.16 0.21 0.11 -0.26 8 1 0.16 0.06 -0.04 0.18 -0.03 -0.05 -0.28 -0.20 0.07 9 6 0.00 0.03 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 1 0.24 0.02 -0.13 0.42 -0.02 -0.17 -0.20 -0.11 0.25 11 1 -0.11 -0.05 0.03 0.18 -0.03 -0.05 0.29 0.20 -0.07 12 6 -0.08 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 6 0.00 -0.03 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 14 1 0.35 0.00 -0.13 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 0.24 -0.02 -0.13 -0.42 -0.02 0.17 0.20 -0.11 -0.25 16 1 -0.11 0.05 0.03 -0.18 -0.03 0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.2619 1086.9774 1097.1628 Red. masses -- 1.2976 1.9491 1.2745 Frc consts -- 0.7943 1.3568 0.9040 IR Inten -- 3.4365 0.0003 38.3357 Raman Activ -- 0.0000 36.7146 0.0004 Depolar (P) -- 0.2414 0.1279 0.0469 Depolar (U) -- 0.3889 0.2269 0.0897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 3 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 -0.25 0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 6 1 0.00 0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 7 1 -0.01 -0.15 0.22 -0.14 -0.22 0.28 0.12 0.14 -0.20 8 1 0.24 0.29 -0.10 -0.03 0.09 0.01 -0.25 -0.08 0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 11 1 0.23 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 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 0.02 0.09 -0.01 -0.24 0.08 0.05 16 17 18 A A A Frequencies -- 1107.5606 1135.3407 1137.5958 Red. masses -- 1.0523 1.7012 1.0262 Frc consts -- 0.7605 1.2920 0.7825 IR Inten -- 0.0001 4.3689 2.7761 Raman Activ -- 3.5625 0.0000 0.0000 Depolar (P) -- 0.7500 0.1855 0.7461 Depolar (U) -- 0.8571 0.3130 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.05 3 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 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 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.05 11 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.31 -0.27 -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 -- 1165.0446 1222.2139 1247.6067 Red. masses -- 1.2570 1.1707 1.2330 Frc consts -- 1.0053 1.0304 1.1307 IR Inten -- 0.0000 0.0001 0.0000 Raman Activ -- 21.0207 12.6535 7.7059 Depolar (P) -- 0.6670 0.0872 0.7500 Depolar (U) -- 0.8002 0.1605 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 0.34 0.06 -0.09 3 1 0.16 0.01 -0.01 0.44 -0.03 -0.12 0.33 0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.07 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 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.07 -0.09 11 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 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 -- 1267.3790 1367.9293 1391.4127 Red. masses -- 1.3418 1.4598 1.8712 Frc consts -- 1.2699 1.6094 2.1345 IR Inten -- 6.2376 2.9528 0.0000 Raman Activ -- 0.0001 0.0000 23.9109 Depolar (P) -- 0.1437 0.6956 0.2115 Depolar (U) -- 0.2512 0.8205 0.3492 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 3 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 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 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.03 0.00 0.01 0.00 0.52 0.00 -0.02 0.00 -0.17 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 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9787 1414.3166 1575.2587 Red. masses -- 1.3660 1.9615 1.4002 Frc consts -- 1.6045 2.3116 2.0471 IR Inten -- 0.0001 1.1667 4.8920 Raman Activ -- 26.1081 0.0009 0.0000 Depolar (P) -- 0.7500 0.7460 0.7471 Depolar (U) -- 0.8571 0.8545 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 3 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 -0.05 -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 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 -0.05 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 -- 1605.9748 1677.6798 1679.4053 Red. masses -- 1.2440 1.4319 1.2230 Frc consts -- 1.8904 2.3746 2.0323 IR Inten -- 0.0000 0.2016 11.5215 Raman Activ -- 18.2408 0.0002 0.0121 Depolar (P) -- 0.7500 0.7497 0.7460 Depolar (U) -- 0.8571 0.8569 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 2 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.33 3 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.16 -0.33 8 1 0.08 0.26 0.02 0.11 0.34 0.03 0.08 0.34 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.31 11 1 -0.08 -0.26 -0.01 0.11 0.34 0.03 0.07 0.32 0.04 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.05 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.31 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.32 0.04 31 32 33 A A A Frequencies -- 1680.6454 1731.8860 3299.2359 Red. masses -- 1.2184 2.5151 1.0606 Frc consts -- 2.0276 4.4447 6.8017 IR Inten -- 0.0080 0.0000 18.9482 Raman Activ -- 18.7620 3.2921 0.0203 Depolar (P) -- 0.7470 0.7500 0.6181 Depolar (U) -- 0.8552 0.8571 0.7639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 2 1 0.05 0.15 0.32 0.03 0.02 0.22 0.11 -0.31 0.16 3 1 -0.07 0.32 -0.04 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 6 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 7 1 0.05 -0.15 0.32 -0.03 0.02 -0.22 0.11 0.33 0.17 8 1 -0.07 -0.31 -0.04 0.04 0.32 0.06 -0.04 0.01 -0.26 9 6 0.01 -0.06 0.04 -0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 -0.06 0.15 -0.34 0.03 -0.02 0.22 0.11 0.32 0.16 11 1 0.08 0.33 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 0.01 0.06 0.04 0.02 0.11 0.03 0.00 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 15 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.33 0.17 16 1 0.07 -0.33 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.26 34 35 36 A A A Frequencies -- 3299.7923 3303.9832 3306.1706 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8413 6.8079 IR Inten -- 0.0087 0.0010 42.1800 Raman Activ -- 48.8348 146.6891 0.0029 Depolar (P) -- 0.7500 0.2774 0.5271 Depolar (U) -- 0.8571 0.4343 0.6904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 3 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.06 -0.02 -0.34 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 6 1 0.00 0.00 0.00 0.15 0.00 0.37 0.00 0.00 0.00 7 1 0.11 0.31 0.16 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 8 1 -0.05 0.01 -0.31 0.04 -0.01 0.23 0.06 -0.02 0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.11 -0.33 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 11 1 0.05 -0.01 0.33 -0.04 0.01 -0.23 0.06 -0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 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 -0.05 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.7011 3319.3481 3372.6179 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0489 7.0324 7.4698 IR Inten -- 26.7328 0.0055 6.1973 Raman Activ -- 0.0895 322.3702 0.0155 Depolar (P) -- 0.0978 0.1389 0.7489 Depolar (U) -- 0.1782 0.2439 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 2 1 0.03 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 3 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.35 4 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 5 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 6 1 0.23 0.00 0.58 -0.20 0.00 -0.51 0.00 0.00 0.00 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 -0.22 0.04 -0.02 0.26 -0.06 0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 10 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 11 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 -0.06 0.03 -0.37 12 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 14 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 0.04 -0.13 0.06 0.10 -0.29 0.14 16 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.2174 3378.6354 3383.1269 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4895 7.5000 IR Inten -- 0.0094 0.0008 43.2856 Raman Activ -- 124.4604 93.3040 0.0255 Depolar (P) -- 0.6455 0.7493 0.6960 Depolar (U) -- 0.7846 0.8567 0.8208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 2 1 0.09 -0.26 0.13 0.10 -0.30 0.14 -0.09 0.27 -0.13 3 1 0.05 0.03 0.32 0.06 0.03 0.40 -0.06 -0.03 -0.37 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.15 0.00 0.00 0.01 -0.06 0.00 -0.16 7 1 0.10 0.30 0.14 -0.09 -0.26 -0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.37 -0.05 0.02 -0.35 -0.06 0.03 -0.37 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.10 -0.31 -0.15 0.09 0.25 0.12 -0.09 -0.26 -0.13 11 1 -0.06 0.03 -0.38 0.05 -0.02 0.34 -0.06 0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 15 1 -0.09 0.27 -0.13 -0.10 0.29 -0.14 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.33 -0.06 -0.03 -0.39 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14801 447.29421 730.12859 X 0.99990 0.00013 0.01385 Y -0.00013 1.00000 -0.00001 Z -0.01385 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19364 0.11863 Rotational constants (GHZ): 4.59049 4.03480 2.47181 1 imaginary frequencies ignored. Zero-point vibrational energy 400721.1 (Joules/Mol) 95.77463 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.40 570.05 603.26 607.06 714.96 (Kelvin) 759.88 827.34 1260.49 1261.40 1302.56 1308.92 1466.49 1563.92 1578.57 1593.53 1633.50 1636.74 1676.24 1758.49 1795.03 1823.47 1968.14 2001.93 2031.52 2034.88 2266.44 2310.64 2413.80 2416.29 2418.07 2491.79 4746.86 4747.66 4753.69 4756.84 4771.99 4775.80 4852.44 4860.50 4861.10 4867.56 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= 0.124121 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= -231.495201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.138 20.847 73.262 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 0.977 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 0.810000D-57 -57.091515 -131.458071 Total V=0 0.129328D+14 13.111693 30.190788 Vib (Bot) 0.216056D-69 -69.665433 -160.410587 Vib (Bot) 1 0.948323D+00 -0.023044 -0.053060 Vib (Bot) 2 0.451108D+00 -0.345719 -0.796048 Vib (Bot) 3 0.419009D+00 -0.377776 -0.869862 Vib (Bot) 4 0.415545D+00 -0.381381 -0.878163 Vib (Bot) 5 0.331645D+00 -0.479327 -1.103690 Vib (Bot) 6 0.303337D+00 -0.518075 -1.192911 Vib (Bot) 7 0.266314D+00 -0.574605 -1.323078 Vib (V=0) 0.344965D+01 0.537775 1.238272 Vib (V=0) 1 0.157206D+01 0.196470 0.452388 Vib (V=0) 2 0.117342D+01 0.069455 0.159925 Vib (V=0) 3 0.115236D+01 0.061587 0.141809 Vib (V=0) 4 0.115014D+01 0.060750 0.139881 Vib (V=0) 5 0.109999D+01 0.041389 0.095301 Vib (V=0) 6 0.108482D+01 0.035357 0.081413 Vib (V=0) 7 0.106650D+01 0.027961 0.064383 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128269D+06 5.108121 11.761883 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030094 0.000035471 -0.000063652 2 1 -0.000016168 -0.000011773 0.000002832 3 1 0.000037888 -0.000007826 -0.000032704 4 6 -0.000159747 -0.000006778 0.000108146 5 6 0.000032242 -0.000035901 -0.000077673 6 1 0.000101465 0.000007573 -0.000045463 7 1 -0.000022367 0.000015802 -0.000003042 8 1 0.000043700 -0.000003129 -0.000032006 9 6 -0.000051848 0.000034388 0.000081973 10 1 0.000040115 -0.000014037 -0.000021568 11 1 -0.000063485 0.000010743 0.000019867 12 6 0.000153457 0.000007623 -0.000064636 13 6 -0.000040159 -0.000039787 0.000081256 14 1 -0.000048829 0.000002672 0.000024313 15 1 0.000031365 0.000016796 -0.000006426 16 1 -0.000067725 -0.000011837 0.000028782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159747 RMS 0.000053183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041663 RMS 0.000014552 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 0.01960 0.02026 0.02280 Eigenvalues --- 0.02622 0.02625 0.02737 0.02783 0.02946 Eigenvalues --- 0.04876 0.06920 0.07872 0.08670 0.09155 Eigenvalues --- 0.10248 0.10258 0.10640 0.10827 0.13305 Eigenvalues --- 0.13390 0.13930 0.16145 0.28887 0.29082 Eigenvalues --- 0.30895 0.31817 0.32091 0.33109 0.33924 Eigenvalues --- 0.36182 0.36774 0.38525 0.38976 0.43486 Eigenvalues --- 0.51532 0.54485 Eigenvalue 1 is -4.06D-02 should be greater than 0.000000 Eigenvector: R4 R13 R14 R5 R16 1 0.35332 -0.35331 -0.19896 0.19894 -0.19878 R7 D1 D12 D29 D36 1 0.19871 0.13346 0.13338 0.13332 0.13326 Angle between quadratic step and forces= 40.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060647 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R2 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R3 2.62541 -0.00002 0.00000 -0.00007 -0.00007 2.62534 R4 3.81701 0.00000 0.00000 0.00105 0.00105 3.81806 R5 4.64355 -0.00002 0.00000 -0.00025 -0.00025 4.64331 R6 4.51860 0.00004 0.00000 0.00210 0.00210 4.52070 R7 4.64244 0.00000 0.00000 0.00087 0.00087 4.64331 R8 4.51987 0.00003 0.00000 0.00083 0.00083 4.52070 R9 2.62543 -0.00002 0.00000 -0.00010 -0.00010 2.62534 R10 2.03312 -0.00001 0.00000 -0.00006 -0.00006 2.03306 R11 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R12 2.02997 0.00000 0.00000 0.00005 0.00005 2.03002 R13 3.81696 0.00000 0.00000 0.00111 0.00111 3.81807 R14 4.64335 -0.00001 0.00000 -0.00004 -0.00004 4.64331 R15 4.51819 0.00004 0.00000 0.00250 0.00250 4.52070 R16 4.64256 -0.00001 0.00000 0.00075 0.00075 4.64331 R17 4.51944 0.00003 0.00000 0.00126 0.00126 4.52070 R18 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R19 2.03000 -0.00001 0.00000 0.00002 0.00002 2.03002 R20 2.62545 -0.00003 0.00000 -0.00012 -0.00012 2.62534 R21 2.62549 -0.00004 0.00000 -0.00015 -0.00015 2.62534 R22 2.03310 0.00000 0.00000 -0.00003 -0.00003 2.03306 R23 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R24 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 A1 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A2 2.07696 0.00000 0.00000 0.00012 0.00012 2.07707 A3 1.51980 -0.00001 0.00000 0.00001 0.00001 1.51981 A4 1.49292 0.00000 0.00000 0.00005 0.00005 1.49297 A5 2.07471 0.00000 0.00000 0.00003 0.00003 2.07474 A6 1.43596 0.00001 0.00000 -0.00027 -0.00027 1.43569 A7 2.14128 0.00001 0.00000 -0.00036 -0.00036 2.14092 A8 1.77767 0.00000 0.00000 -0.00004 -0.00004 1.77762 A9 2.22224 0.00001 0.00000 0.00004 0.00004 2.22228 A10 1.57937 0.00000 0.00000 0.00017 0.00017 1.57954 A11 0.76087 0.00000 0.00000 -0.00010 -0.00010 0.76077 A12 2.10328 -0.00002 0.00000 -0.00014 -0.00014 2.10314 A13 2.06234 0.00002 0.00000 0.00049 0.00049 2.06283 A14 2.06246 0.00001 0.00000 0.00037 0.00037 2.06283 A15 2.07683 0.00000 0.00000 0.00025 0.00025 2.07708 A16 2.07478 0.00000 0.00000 -0.00003 -0.00003 2.07474 A17 1.77795 0.00000 0.00000 -0.00033 -0.00033 1.77762 A18 2.22253 0.00001 0.00000 -0.00025 -0.00025 2.22228 A19 1.58014 -0.00001 0.00000 -0.00060 -0.00060 1.57953 A20 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A21 1.52035 -0.00002 0.00000 -0.00054 -0.00054 1.51981 A22 1.49250 0.00000 0.00000 0.00047 0.00047 1.49297 A23 1.43523 0.00002 0.00000 0.00045 0.00045 1.43568 A24 2.14100 0.00001 0.00000 -0.00009 -0.00009 2.14092 A25 0.76094 0.00000 0.00000 -0.00016 -0.00016 0.76077 A26 1.77802 -0.00001 0.00000 -0.00039 -0.00039 1.77762 A27 0.76092 0.00000 0.00000 -0.00015 -0.00015 0.76077 A28 1.52033 -0.00002 0.00000 -0.00052 -0.00052 1.51981 A29 1.43506 0.00002 0.00000 0.00063 0.00063 1.43568 A30 2.22275 -0.00001 0.00000 -0.00047 -0.00047 2.22228 A31 1.49376 -0.00001 0.00000 -0.00078 -0.00078 1.49298 A32 2.14033 0.00002 0.00000 0.00059 0.00059 2.14092 A33 1.57979 -0.00001 0.00000 -0.00025 -0.00025 1.57954 A34 1.98636 0.00001 0.00000 0.00016 0.00016 1.98651 A35 2.07688 0.00001 0.00000 0.00019 0.00019 2.07707 A36 2.07483 -0.00001 0.00000 -0.00009 -0.00009 2.07474 A37 2.10327 0.00001 0.00000 -0.00013 -0.00013 2.10314 A38 2.06255 0.00000 0.00000 0.00028 0.00028 2.06283 A39 2.06261 0.00000 0.00000 0.00022 0.00022 2.06283 A40 1.77832 -0.00001 0.00000 -0.00070 -0.00070 1.77762 A41 0.76094 0.00000 0.00000 -0.00017 -0.00017 0.76077 A42 2.22301 -0.00001 0.00000 -0.00073 -0.00073 2.22228 A43 1.52073 -0.00002 0.00000 -0.00092 -0.00092 1.51981 A44 1.43440 0.00003 0.00000 0.00128 0.00128 1.43568 A45 1.58057 -0.00002 0.00000 -0.00104 -0.00104 1.57954 A46 1.49313 0.00000 0.00000 -0.00015 -0.00015 1.49297 A47 2.14009 0.00002 0.00000 0.00083 0.00083 2.14092 A48 2.07679 0.00001 0.00000 0.00029 0.00029 2.07708 A49 2.07485 -0.00001 0.00000 -0.00011 -0.00011 2.07475 A50 1.98642 0.00000 0.00000 0.00010 0.00010 1.98651 D1 -3.10260 0.00000 0.00000 -0.00008 -0.00008 -3.10268 D2 -0.31781 0.00002 0.00000 0.00225 0.00225 -0.31557 D3 0.62528 0.00001 0.00000 -0.00025 -0.00025 0.62503 D4 -2.87312 0.00003 0.00000 0.00209 0.00209 -2.87103 D5 -1.19474 -0.00001 0.00000 -0.00013 -0.00013 -1.19487 D6 1.59004 0.00001 0.00000 0.00220 0.00220 1.59224 D7 -1.17491 -0.00001 0.00000 0.00009 0.00009 -1.17482 D8 1.60988 0.00001 0.00000 0.00242 0.00242 1.61230 D9 -1.61610 0.00000 0.00000 0.00006 0.00006 -1.61604 D10 1.16868 0.00002 0.00000 0.00239 0.00239 1.17108 D11 0.95970 0.00001 0.00000 -0.00020 -0.00020 0.95950 D12 3.10229 0.00000 0.00000 0.00039 0.00039 3.10268 D13 -0.62577 0.00000 0.00000 0.00074 0.00074 -0.62503 D14 1.19418 0.00001 0.00000 0.00069 0.00069 1.19487 D15 1.17363 0.00002 0.00000 0.00119 0.00119 1.17482 D16 1.61585 0.00000 0.00000 0.00019 0.00019 1.61604 D17 0.31753 -0.00002 0.00000 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1.61604 D36 3.10237 0.00000 0.00000 0.00031 0.00031 3.10268 D37 -0.62588 0.00000 0.00000 0.00085 0.00085 -0.62503 D38 -1.59243 0.00000 0.00000 0.00018 0.00018 -1.59224 D39 -1.61313 0.00001 0.00000 0.00083 0.00083 -1.61230 D40 -1.17091 -0.00001 0.00000 -0.00017 -0.00017 -1.17108 D41 0.31650 -0.00002 0.00000 -0.00093 -0.00093 0.31556 D42 2.87143 -0.00002 0.00000 -0.00040 -0.00040 2.87104 Item Value Threshold Converged? 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WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 18:37:22 2011.