Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199469/Gau-1665225.inp" -scrdir="/scratch/webmo-1704971/199469/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1665226. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Jan-2025 ****************************************** -------------------------- #N B3LYP/6-31G(d) OPT FREQ -------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- C5H11Cl ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 C 2 B9 1 A8 3 D7 0 H 10 B10 2 A9 1 D8 0 H 10 B11 2 A10 1 D9 0 H 10 B12 2 A11 1 D10 0 Cl 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54224 B2 1.54468 B3 1.53586 B4 1.11486 B5 1.11353 B6 1.11351 B7 1.11629 B8 1.11589 B9 1.53908 B10 1.11347 B11 1.1139 B12 1.11434 B13 1.8142 B14 1.11404 B15 1.11447 B16 1.11447 A1 109.39006 A2 115.89943 A3 110.6321 A4 111.87771 A5 112.02466 A6 109.27516 A7 108.59586 A8 109.27246 A9 112.35302 A10 110.81623 A11 111.54992 A12 107.64162 A13 110.97339 A14 111.78236 A15 111.8623 D1 177.43185 D2 177.08339 D3 -64.01743 D4 57.66454 D5 -59.48965 D6 56.02262 D7 123.12881 D8 174.11768 D9 -65.43943 D10 54.08292 D11 -119.13888 D12 -61.90201 D13 57.83703 D14 178.55604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5422 estimate D2E/DX2 ! ! R2 R(1,15) 1.114 estimate D2E/DX2 ! ! R3 R(1,16) 1.1145 estimate D2E/DX2 ! ! R4 R(1,17) 1.1145 estimate D2E/DX2 ! ! R5 R(2,3) 1.5447 estimate D2E/DX2 ! ! R6 R(2,10) 1.5391 estimate D2E/DX2 ! ! R7 R(2,14) 1.8142 estimate D2E/DX2 ! ! R8 R(3,4) 1.5359 estimate D2E/DX2 ! ! R9 R(3,8) 1.1163 estimate D2E/DX2 ! ! R10 R(3,9) 1.1159 estimate D2E/DX2 ! ! R11 R(4,5) 1.1149 estimate D2E/DX2 ! ! R12 R(4,6) 1.1135 estimate D2E/DX2 ! ! R13 R(4,7) 1.1135 estimate D2E/DX2 ! ! R14 R(10,11) 1.1135 estimate D2E/DX2 ! ! R15 R(10,12) 1.1139 estimate D2E/DX2 ! ! R16 R(10,13) 1.1143 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.9734 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.7824 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.8623 estimate D2E/DX2 ! ! A4 A(15,1,16) 107.295 estimate D2E/DX2 ! ! A5 A(15,1,17) 107.0974 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.5812 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.3901 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.2725 estimate D2E/DX2 ! ! A9 A(1,2,14) 107.6416 estimate D2E/DX2 ! ! A10 A(3,2,10) 112.1514 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.6999 estimate D2E/DX2 ! ! A12 A(10,2,14) 108.5768 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.8994 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.2752 estimate D2E/DX2 ! ! A15 A(2,3,9) 108.5959 estimate D2E/DX2 ! ! A16 A(4,3,8) 108.6182 estimate D2E/DX2 ! ! A17 A(4,3,9) 107.7605 estimate D2E/DX2 ! ! A18 A(8,3,9) 106.2642 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.6321 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.8777 estimate D2E/DX2 ! ! A21 A(3,4,7) 112.0247 estimate D2E/DX2 ! ! A22 A(5,4,6) 106.7622 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.0976 estimate D2E/DX2 ! ! A24 A(6,4,7) 108.1843 estimate D2E/DX2 ! ! A25 A(2,10,11) 112.353 estimate D2E/DX2 ! ! A26 A(2,10,12) 110.8162 estimate D2E/DX2 ! ! A27 A(2,10,13) 111.5499 estimate D2E/DX2 ! ! A28 A(11,10,12) 107.6298 estimate D2E/DX2 ! ! A29 A(11,10,13) 106.9096 estimate D2E/DX2 ! ! A30 A(12,10,13) 107.3297 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -61.902 estimate D2E/DX2 ! ! D2 D(15,1,2,10) 61.2268 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 178.9591 estimate D2E/DX2 ! ! D4 D(16,1,2,3) 57.837 estimate D2E/DX2 ! ! D5 D(16,1,2,10) -179.0342 estimate D2E/DX2 ! ! D6 D(16,1,2,14) -61.3018 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 178.556 estimate D2E/DX2 ! ! D8 D(17,1,2,10) -58.3152 estimate D2E/DX2 ! ! D9 D(17,1,2,14) 59.4172 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 177.4319 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -59.4896 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 56.0226 estimate D2E/DX2 ! ! D13 D(10,2,3,4) 56.0274 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 179.1059 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -65.3818 estimate D2E/DX2 ! ! D16 D(14,2,3,4) -64.7104 estimate D2E/DX2 ! ! D17 D(14,2,3,8) 58.3681 estimate D2E/DX2 ! ! D18 D(14,2,3,9) 173.8804 estimate D2E/DX2 ! ! D19 D(1,2,10,11) 174.1177 estimate D2E/DX2 ! ! D20 D(1,2,10,12) -65.4394 estimate D2E/DX2 ! ! D21 D(1,2,10,13) 54.0829 estimate D2E/DX2 ! ! D22 D(3,2,10,11) -64.4104 estimate D2E/DX2 ! ! D23 D(3,2,10,12) 56.0325 estimate D2E/DX2 ! ! D24 D(3,2,10,13) 175.5549 estimate D2E/DX2 ! ! D25 D(14,2,10,11) 56.9745 estimate D2E/DX2 ! ! D26 D(14,2,10,12) 177.4173 estimate D2E/DX2 ! ! D27 D(14,2,10,13) -63.0603 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 177.0834 estimate D2E/DX2 ! ! D29 D(2,3,4,6) -64.0174 estimate D2E/DX2 ! ! D30 D(2,3,4,7) 57.6645 estimate D2E/DX2 ! ! D31 D(8,3,4,5) 53.6609 estimate D2E/DX2 ! ! D32 D(8,3,4,6) 172.5601 estimate D2E/DX2 ! ! D33 D(8,3,4,7) -65.7579 estimate D2E/DX2 ! ! D34 D(9,3,4,5) -61.0621 estimate D2E/DX2 ! ! D35 D(9,3,4,6) 57.8371 estimate D2E/DX2 ! ! D36 D(9,3,4,7) 179.5191 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.542243 3 6 0 1.457066 0.000000 2.055072 4 6 0 1.631641 0.061906 3.579723 5 1 0 2.710635 0.004312 3.854241 6 1 0 1.242907 1.015447 4.003496 7 1 0 1.117646 -0.781758 4.093474 8 1 0 1.982264 -0.907813 1.672790 9 1 0 1.988962 0.877046 1.615666 10 6 0 -0.794005 1.216664 2.050233 11 1 0 -0.916070 1.210593 3.156980 12 1 0 -0.283241 2.166760 1.772364 13 1 0 -1.817776 1.249541 1.611409 14 17 0 -0.841840 -1.510076 2.092058 15 1 0 0.489928 0.917631 -0.398752 16 1 0 0.550906 -0.876078 -0.413559 17 1 0 -1.033990 -0.026064 -0.415003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542243 0.000000 3 C 2.519199 1.544680 0.000000 4 C 3.934526 2.611017 1.535861 0.000000 5 H 4.711977 3.562709 2.192820 1.114857 0.000000 6 H 4.313228 2.938319 2.207567 1.113525 1.788546 7 H 4.314719 2.892932 2.209396 1.113508 1.792414 8 H 2.748040 2.184157 1.116288 2.167876 2.474111 9 H 2.708424 2.174988 1.115885 2.156304 2.508723 10 C 2.512801 1.539080 2.558831 3.091369 4.123923 11 H 3.503033 2.216325 2.882969 2.826486 3.885135 12 H 2.813600 2.197277 2.793464 3.371012 4.239538 13 H 2.731721 2.206909 3.533098 4.145264 5.204555 14 Cl 2.713988 1.814200 2.750757 3.286698 4.244848 15 H 1.114037 2.202166 2.792608 4.226587 4.884019 16 H 1.114469 2.212730 2.771783 4.241946 4.863500 17 H 1.114470 2.213736 3.508178 4.803245 5.678872 6 7 8 9 10 6 H 0.000000 7 H 1.803810 0.000000 8 H 3.110912 2.573551 0.000000 9 H 2.505491 3.106501 1.785785 0.000000 10 C 2.829264 3.438449 3.516182 2.837093 0.000000 11 H 2.327199 2.997079 3.884689 3.305468 1.113475 12 H 2.938128 4.005470 3.820396 2.617408 1.113900 13 H 3.891614 4.347818 4.370155 3.824922 1.114340 14 Cl 3.791837 2.894080 2.917888 3.733462 2.727480 15 H 4.467251 4.843763 3.138567 2.511301 2.781264 16 H 4.854597 4.543505 2.530346 3.042895 3.501232 17 H 5.078597 5.052423 3.772818 3.751996 2.771165 11 12 13 14 15 11 H 0.000000 12 H 1.797746 0.000000 13 H 1.789799 1.794992 0.000000 14 Cl 2.922603 3.732741 2.966304 0.000000 15 H 3.834826 2.621423 3.078377 3.724446 0.000000 16 H 4.388048 3.838349 3.772188 2.935952 1.794806 17 H 3.781837 3.186954 2.519491 2.919686 1.792526 16 17 16 H 0.000000 17 H 1.798450 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 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 1.305239 -1.202614 -0.777751 2 6 0 0.268726 -0.363912 -0.002681 3 6 0 -1.099571 -0.454850 -0.713687 4 6 0 -2.261390 0.280456 -0.029312 5 1 0 -3.190438 0.201950 -0.640550 6 1 0 -2.496233 -0.153157 0.969069 7 1 0 -2.048156 1.365150 0.104371 8 1 0 -0.999184 -0.069887 -1.756675 9 1 0 -1.383159 -1.530359 -0.803461 10 6 0 0.200427 -0.859334 1.452881 11 1 0 -0.456222 -0.221626 2.086888 12 1 0 -0.193975 -1.900065 1.498708 13 1 0 1.206890 -0.864425 1.931170 14 17 0 0.843986 1.356668 -0.001187 15 1 0 1.014315 -2.277826 -0.796763 16 1 0 1.401160 -0.866570 -1.836012 17 1 0 2.316664 -1.145010 -0.313269 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0105063 2.3402043 1.8923755 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0403991576 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.18D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973603. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.367678511 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0057 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52290 -10.25808 -10.19795 -10.19201 -10.19137 Alpha occ. eigenvalues -- -10.18219 -9.43972 -7.20328 -7.19402 -7.19395 Alpha occ. eigenvalues -- -0.86681 -0.76853 -0.73343 -0.69240 -0.62928 Alpha occ. eigenvalues -- -0.54397 -0.46831 -0.45957 -0.43916 -0.42384 Alpha occ. eigenvalues -- -0.39834 -0.38477 -0.36714 -0.36416 -0.34358 Alpha occ. eigenvalues -- -0.33923 -0.33592 -0.28802 -0.28642 Alpha virt. eigenvalues -- 0.03216 0.07615 0.11733 0.13100 0.13757 Alpha virt. eigenvalues -- 0.14178 0.15465 0.16032 0.16870 0.17705 Alpha virt. eigenvalues -- 0.19410 0.20167 0.21751 0.22584 0.23776 Alpha virt. eigenvalues -- 0.25180 0.38845 0.43724 0.47040 0.47963 Alpha virt. eigenvalues -- 0.49289 0.50536 0.53902 0.55656 0.56203 Alpha virt. eigenvalues -- 0.59984 0.61680 0.63878 0.68946 0.69652 Alpha virt. eigenvalues -- 0.72431 0.75868 0.76612 0.81077 0.85657 Alpha virt. eigenvalues -- 0.86831 0.87989 0.88712 0.89073 0.89824 Alpha virt. eigenvalues -- 0.90435 0.91837 0.93847 0.94124 0.94736 Alpha virt. eigenvalues -- 0.95591 0.96479 0.99305 1.00741 1.06092 Alpha virt. eigenvalues -- 1.09206 1.18144 1.33274 1.41601 1.42489 Alpha virt. eigenvalues -- 1.45889 1.55211 1.61070 1.68731 1.75327 Alpha virt. eigenvalues -- 1.83948 1.85864 1.88360 1.91589 1.93189 Alpha virt. eigenvalues -- 1.97690 1.98800 2.07281 2.09189 2.13448 Alpha virt. eigenvalues -- 2.21031 2.21809 2.25418 2.30137 2.32355 Alpha virt. eigenvalues -- 2.40185 2.45156 2.48238 2.62834 2.70977 Alpha virt. eigenvalues -- 2.73378 4.08562 4.21969 4.27058 4.30862 Alpha virt. eigenvalues -- 4.40440 4.57399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.168493 0.362227 -0.056570 0.004417 -0.000111 0.000030 2 C 0.362227 4.985880 0.363403 -0.042424 0.004379 -0.006233 3 C -0.056570 0.363403 5.047866 0.367664 -0.027015 -0.034112 4 C 0.004417 -0.042424 0.367664 5.087637 0.368500 0.374401 5 H -0.000111 0.004379 -0.027015 0.368500 0.577468 -0.030945 6 H 0.000030 -0.006233 -0.034112 0.374401 -0.030945 0.576791 7 H 0.000134 -0.005511 -0.032992 0.377163 -0.028880 -0.029483 8 H -0.004401 -0.036498 0.372026 -0.037403 -0.003713 0.004691 9 H -0.003791 -0.031980 0.362621 -0.039727 -0.002404 -0.004298 10 C -0.060803 0.357005 -0.055848 -0.004993 0.000077 0.003603 11 H 0.004895 -0.028089 -0.005438 0.002173 -0.000036 0.001767 12 H -0.002876 -0.027286 -0.002694 -0.000449 -0.000028 0.000457 13 H -0.005068 -0.030164 0.004768 0.000108 -0.000001 -0.000061 14 Cl -0.071058 0.255924 -0.065675 -0.007179 -0.000063 0.000136 15 H 0.356950 -0.026607 -0.003356 -0.000033 -0.000004 -0.000002 16 H 0.368655 -0.030711 -0.003976 -0.000002 -0.000003 0.000002 17 H 0.367189 -0.028865 0.004634 -0.000142 0.000002 0.000001 7 8 9 10 11 12 1 C 0.000134 -0.004401 -0.003791 -0.060803 0.004895 -0.002876 2 C -0.005511 -0.036498 -0.031980 0.357005 -0.028089 -0.027286 3 C -0.032992 0.372026 0.362621 -0.055848 -0.005438 -0.002694 4 C 0.377163 -0.037403 -0.039727 -0.004993 0.002173 -0.000449 5 H -0.028880 -0.003713 -0.002404 0.000077 -0.000036 -0.000028 6 H -0.029483 0.004691 -0.004298 0.003603 0.001767 0.000457 7 H 0.542707 -0.003093 0.004637 -0.000642 0.000602 0.000027 8 H -0.003093 0.584636 -0.033435 0.005432 -0.000058 -0.000011 9 H 0.004637 -0.033435 0.603166 -0.004321 0.000080 0.002296 10 C -0.000642 0.005432 -0.004321 5.171546 0.369173 0.357805 11 H 0.000602 -0.000058 0.000080 0.369173 0.547904 -0.028418 12 H 0.000027 -0.000011 0.002296 0.357805 -0.028418 0.575773 13 H -0.000023 -0.000139 -0.000065 0.369679 -0.028045 -0.029106 14 Cl 0.009136 -0.001165 0.005149 -0.071750 -0.000802 0.005035 15 H -0.000005 -0.000020 0.002949 -0.003288 -0.000026 0.001925 16 H 0.000000 0.004329 -0.000054 0.005154 -0.000161 -0.000060 17 H 0.000003 -0.000056 0.000002 -0.004323 -0.000040 0.000008 13 14 15 16 17 1 C -0.005068 -0.071058 0.356950 0.368655 0.367189 2 C -0.030164 0.255924 -0.026607 -0.030711 -0.028865 3 C 0.004768 -0.065675 -0.003356 -0.003976 0.004634 4 C 0.000108 -0.007179 -0.000033 -0.000002 -0.000142 5 H -0.000001 -0.000063 -0.000004 -0.000003 0.000002 6 H -0.000061 0.000136 -0.000002 0.000002 0.000001 7 H -0.000023 0.009136 -0.000005 0.000000 0.000003 8 H -0.000139 -0.001165 -0.000020 0.004329 -0.000056 9 H -0.000065 0.005149 0.002949 -0.000054 0.000002 10 C 0.369679 -0.071750 -0.003288 0.005154 -0.004323 11 H -0.028045 -0.000802 -0.000026 -0.000161 -0.000040 12 H -0.029106 0.005035 0.001925 -0.000060 0.000008 13 H 0.556131 -0.000255 -0.000022 0.000005 0.004099 14 Cl -0.000255 17.029964 0.005240 -0.000607 -0.000415 15 H -0.000022 0.005240 0.577822 -0.028901 -0.029226 16 H 0.000005 -0.000607 -0.028901 0.555874 -0.027285 17 H 0.004099 -0.000415 -0.029226 -0.027285 0.556435 Mulliken charges: 1 1 C -0.428312 2 C -0.034451 3 C -0.235307 4 C -0.449711 5 H 0.142778 6 H 0.143256 7 H 0.166218 8 H 0.148878 9 H 0.139174 10 C -0.433507 11 H 0.164517 12 H 0.147601 13 H 0.158158 14 Cl -0.091614 15 H 0.146603 16 H 0.157740 17 H 0.157979 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034010 2 C -0.034451 3 C 0.052744 4 C 0.002541 10 C 0.036769 14 Cl -0.091614 Electronic spatial extent (au): = 804.1792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7619 Y= -2.0134 Z= -0.0065 Tot= 2.1528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3018 YY= -47.1488 ZZ= -45.6142 XY= -1.3257 XZ= 0.2337 YZ= -0.1177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0532 YY= -0.7939 ZZ= 0.7407 XY= -1.3257 XZ= 0.2337 YZ= -0.1177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4478 YYY= 3.6112 ZZZ= -0.3795 XYY= 0.2739 XXY= 0.0209 XXZ= -0.2647 XZZ= 0.8029 YZZ= 1.1511 YYZ= 0.1797 XYZ= -0.0199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -505.6083 YYYY= -328.6279 ZZZZ= -233.5762 XXXY= 2.6919 XXXZ= 6.0831 YYYX= 8.8491 YYYZ= 0.1834 ZZZX= -1.0355 ZZZY= -0.4020 XXYY= -142.3835 XXZZ= -122.0470 YYZZ= -99.2515 XXYZ= -0.9587 YYXZ= -0.2245 ZZXY= 0.6606 N-N= 3.160403991576D+02 E-N=-2.180768334918D+03 KE= 6.536697570859D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001451707 -0.003893144 -0.013435968 2 6 0.007864078 0.020247709 -0.013627467 3 6 0.011501815 -0.004232294 0.002278481 4 6 0.002594789 0.000143288 0.012264527 5 1 -0.010992123 0.000601460 -0.004167291 6 1 0.003390280 -0.010017541 -0.004027118 7 1 0.004481620 0.009072638 -0.006150777 8 1 -0.007239744 0.009448399 0.002106739 9 1 -0.007709929 -0.007925105 0.001054432 10 6 -0.010218425 0.007528410 0.008045376 11 1 0.002409895 -0.000902499 -0.012259166 12 1 -0.002832580 -0.010229902 0.001573616 13 1 0.011661732 -0.002194270 0.003634354 14 17 -0.004349823 -0.008392840 0.003757360 15 1 -0.003964472 -0.007769567 0.006564404 16 1 -0.005842963 0.008844929 0.005971574 17 1 0.010697556 -0.000329672 0.006416924 ------------------------------------------------------------------- Cartesian Forces: Max 0.020247709 RMS 0.007698385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012444236 RMS 0.004652556 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00249 0.00292 0.03154 Eigenvalues --- 0.04430 0.04692 0.05266 0.05270 0.05273 Eigenvalues --- 0.05392 0.05408 0.05488 0.06314 0.07000 Eigenvalues --- 0.08827 0.12566 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17589 0.18080 0.21970 0.25029 Eigenvalues --- 0.28108 0.28321 0.28601 0.28889 0.31943 Eigenvalues --- 0.31985 0.32091 0.32131 0.32131 0.32145 Eigenvalues --- 0.32176 0.32191 0.32230 0.32231 0.32235 RFO step: Lambda=-6.34161796D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02197325 RMS(Int)= 0.00030624 Iteration 2 RMS(Cart)= 0.00037718 RMS(Int)= 0.00013841 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91442 -0.00552 0.00000 -0.01905 -0.01905 2.89536 R2 2.10522 -0.01049 0.00000 -0.03198 -0.03198 2.07325 R3 2.10604 -0.01206 0.00000 -0.03680 -0.03680 2.06924 R4 2.10604 -0.01231 0.00000 -0.03756 -0.03756 2.06848 R5 2.91902 -0.00263 0.00000 -0.00916 -0.00916 2.90986 R6 2.90844 -0.00478 0.00000 -0.01636 -0.01636 2.89208 R7 3.42834 0.01014 0.00000 0.03952 0.03952 3.46786 R8 2.90236 -0.00213 0.00000 -0.00723 -0.00723 2.89513 R9 2.10948 -0.01181 0.00000 -0.03626 -0.03626 2.07322 R10 2.10872 -0.01032 0.00000 -0.03164 -0.03164 2.07708 R11 2.10677 -0.01170 0.00000 -0.03574 -0.03574 2.07103 R12 2.10426 -0.01129 0.00000 -0.03437 -0.03437 2.06989 R13 2.10422 -0.01178 0.00000 -0.03584 -0.03584 2.06838 R14 2.10416 -0.01244 0.00000 -0.03786 -0.03786 2.06630 R15 2.10497 -0.01042 0.00000 -0.03173 -0.03173 2.07323 R16 2.10580 -0.01221 0.00000 -0.03725 -0.03725 2.06855 A1 1.93685 -0.00349 0.00000 -0.02101 -0.02112 1.91573 A2 1.95097 -0.00121 0.00000 -0.00748 -0.00754 1.94343 A3 1.95237 -0.00177 0.00000 -0.01039 -0.01046 1.94190 A4 1.87265 0.00245 0.00000 0.01430 0.01421 1.88686 A5 1.86920 0.00285 0.00000 0.01756 0.01746 1.88666 A6 1.87765 0.00163 0.00000 0.00983 0.00980 1.88745 A7 1.90922 0.00017 0.00000 0.01028 0.00995 1.91917 A8 1.90716 0.00142 0.00000 0.01993 0.01971 1.92687 A9 1.87870 -0.00032 0.00000 -0.00759 -0.00745 1.87125 A10 1.95741 0.00037 0.00000 0.00879 0.00842 1.96583 A11 1.91462 -0.00089 0.00000 -0.01879 -0.01875 1.89588 A12 1.89502 -0.00078 0.00000 -0.01333 -0.01325 1.88177 A13 2.02283 0.00303 0.00000 0.01422 0.01434 2.03716 A14 1.90721 -0.00234 0.00000 -0.02111 -0.02133 1.88588 A15 1.89536 -0.00378 0.00000 -0.03170 -0.03197 1.86338 A16 1.89575 0.00039 0.00000 0.01242 0.01249 1.90823 A17 1.88078 0.00197 0.00000 0.02512 0.02525 1.90602 A18 1.85466 0.00063 0.00000 0.00058 -0.00019 1.85447 A19 1.93089 -0.00162 0.00000 -0.00849 -0.00850 1.92240 A20 1.95263 0.00078 0.00000 0.00463 0.00464 1.95727 A21 1.95520 -0.00113 0.00000 -0.00803 -0.00805 1.94715 A22 1.86335 0.00074 0.00000 0.00681 0.00683 1.87018 A23 1.86921 0.00146 0.00000 0.00879 0.00875 1.87796 A24 1.88817 -0.00008 0.00000 -0.00274 -0.00274 1.88543 A25 1.96093 -0.00078 0.00000 -0.00378 -0.00381 1.95712 A26 1.93411 -0.00300 0.00000 -0.01960 -0.01972 1.91439 A27 1.94691 -0.00225 0.00000 -0.01287 -0.01295 1.93396 A28 1.87849 0.00193 0.00000 0.01046 0.01039 1.88889 A29 1.86593 0.00199 0.00000 0.01484 0.01484 1.88077 A30 1.87326 0.00256 0.00000 0.01361 0.01345 1.88671 D1 -1.08039 -0.00088 0.00000 -0.02146 -0.02152 -1.10192 D2 1.06861 0.00061 0.00000 0.00904 0.00911 1.07772 D3 3.12343 0.00028 0.00000 -0.00028 -0.00028 3.12315 D4 1.00945 -0.00095 0.00000 -0.02260 -0.02265 0.98679 D5 -3.12474 0.00054 0.00000 0.00789 0.00798 -3.11675 D6 -1.06992 0.00021 0.00000 -0.00142 -0.00141 -1.07132 D7 3.11639 -0.00094 0.00000 -0.02252 -0.02261 3.09378 D8 -1.01779 0.00055 0.00000 0.00797 0.00803 -1.00976 D9 1.03703 0.00021 0.00000 -0.00134 -0.00136 1.03566 D10 3.09677 0.00140 0.00000 0.03362 0.03360 3.13037 D11 -1.03829 0.00225 0.00000 0.04356 0.04335 -0.99494 D12 0.97778 -0.00033 0.00000 0.01547 0.01574 0.99352 D13 0.97786 -0.00076 0.00000 -0.00452 -0.00456 0.97330 D14 3.12599 0.00009 0.00000 0.00541 0.00518 3.13117 D15 -1.14113 -0.00249 0.00000 -0.02267 -0.02242 -1.16355 D16 -1.12941 0.00059 0.00000 0.01944 0.01940 -1.11001 D17 1.01872 0.00144 0.00000 0.02938 0.02915 1.04786 D18 3.03478 -0.00114 0.00000 0.00130 0.00154 3.03633 D19 3.03893 -0.00025 0.00000 -0.00440 -0.00450 3.03443 D20 -1.14213 -0.00042 0.00000 -0.00734 -0.00745 -1.14958 D21 0.94393 -0.00068 0.00000 -0.01179 -0.01182 0.93211 D22 -1.12417 0.00120 0.00000 0.02817 0.02821 -1.09597 D23 0.97795 0.00103 0.00000 0.02523 0.02525 1.00321 D24 3.06401 0.00076 0.00000 0.02078 0.02088 3.08489 D25 0.99439 -0.00021 0.00000 0.00112 0.00113 0.99552 D26 3.09652 -0.00038 0.00000 -0.00182 -0.00183 3.09469 D27 -1.10061 -0.00065 0.00000 -0.00627 -0.00620 -1.10681 D28 3.09069 0.00012 0.00000 -0.00202 -0.00203 3.08866 D29 -1.11731 0.00047 0.00000 0.00393 0.00389 -1.11342 D30 1.00644 0.00012 0.00000 -0.00208 -0.00212 1.00432 D31 0.93656 0.00072 0.00000 0.00570 0.00574 0.94230 D32 3.01174 0.00108 0.00000 0.01164 0.01166 3.02340 D33 -1.14769 0.00072 0.00000 0.00564 0.00565 -1.14204 D34 -1.06573 -0.00124 0.00000 -0.01430 -0.01428 -1.08001 D35 1.00945 -0.00088 0.00000 -0.00836 -0.00835 1.00110 D36 3.13320 -0.00124 0.00000 -0.01436 -0.01437 3.11883 Item Value Threshold Converged? Maximum Force 0.012444 0.000450 NO RMS Force 0.004653 0.000300 NO Maximum Displacement 0.063388 0.001800 NO RMS Displacement 0.021995 0.001200 NO Predicted change in Energy=-3.271454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006864 -0.001694 0.002409 2 6 0 0.006152 0.026663 1.534307 3 6 0 1.453067 0.013981 2.060956 4 6 0 1.632958 0.054694 3.581850 5 1 0 2.696380 -0.012902 3.838088 6 1 0 1.254194 0.985505 4.017618 7 1 0 1.121182 -0.780677 4.069968 8 1 0 1.953113 -0.876318 1.659766 9 1 0 1.960925 0.879975 1.613458 10 6 0 -0.796140 1.225568 2.045340 11 1 0 -0.906082 1.214222 3.133180 12 1 0 -0.290466 2.156825 1.761266 13 1 0 -1.799727 1.236591 1.608416 14 17 0 -0.838817 -1.498976 2.105355 15 1 0 0.487821 0.905007 -0.385191 16 1 0 0.556111 -0.868352 -0.380016 17 1 0 -1.012500 -0.042003 -0.394337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532160 0.000000 3 C 2.515823 1.539832 0.000000 4 C 3.931890 2.615285 1.532036 0.000000 5 H 4.684662 3.542076 2.169043 1.095944 0.000000 6 H 4.318830 2.940037 2.193612 1.095338 1.763222 7 H 4.288771 2.885251 2.185808 1.094540 1.767624 8 H 2.701792 2.149830 1.097102 2.159557 2.458255 9 H 2.681636 2.134372 1.099145 2.159448 2.507410 10 C 2.514867 1.530425 2.554822 3.103599 4.116485 11 H 3.480467 2.190631 2.855840 2.827107 3.870460 12 H 2.800212 2.162656 2.778758 3.381278 4.235818 13 H 2.715950 2.174998 3.504317 4.132149 5.171813 14 Cl 2.716508 1.835114 2.746588 3.271636 4.208135 15 H 1.097114 2.165171 2.776556 4.215659 4.853491 16 H 1.094996 2.183606 2.746159 4.208087 4.806760 17 H 1.094594 2.182209 3.480032 4.776805 5.627616 6 7 8 9 10 6 H 0.000000 7 H 1.771957 0.000000 8 H 3.084532 2.551535 0.000000 9 H 2.508105 3.081781 1.756920 0.000000 10 C 2.855062 3.435151 3.482095 2.812003 0.000000 11 H 2.345492 2.994494 3.836183 3.262055 1.093440 12 H 2.974741 3.993967 3.774109 2.592480 1.097107 13 H 3.897914 4.319760 4.307067 3.777526 1.094629 14 Cl 3.769627 2.866576 2.895018 3.706740 2.725539 15 H 4.469735 4.805322 3.082539 2.482994 2.767453 16 H 4.823203 4.486575 2.472324 3.000681 3.477849 17 H 5.065473 5.002826 3.702740 3.704395 2.757821 11 12 13 14 15 11 H 0.000000 12 H 1.774720 0.000000 13 H 1.767486 1.774278 0.000000 14 Cl 2.902136 3.712677 2.941704 0.000000 15 H 3.797040 2.603854 3.052424 3.707010 0.000000 16 H 4.337934 3.801772 3.732910 2.919003 1.774681 17 H 3.746039 3.162721 2.503109 2.898517 1.774225 16 17 16 H 0.000000 17 H 1.773019 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 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 1.313624 -1.188442 -0.784992 2 6 0 0.272427 -0.384564 0.000633 3 6 0 -1.096765 -0.472979 -0.698352 4 6 0 -2.260116 0.267324 -0.030743 5 1 0 -3.164954 0.178357 -0.642662 6 1 0 -2.496919 -0.141552 0.957443 7 1 0 -2.043711 1.333786 0.086919 8 1 0 -0.977565 -0.109911 -1.726751 9 1 0 -1.344724 -1.540974 -0.775950 10 6 0 0.222188 -0.855154 1.456045 11 1 0 -0.433297 -0.230190 2.068721 12 1 0 -0.149292 -1.886588 1.498351 13 1 0 1.219785 -0.834253 1.906128 14 17 0 0.821214 1.366564 -0.004676 15 1 0 1.034964 -2.249554 -0.792030 16 1 0 1.380300 -0.847162 -1.823307 17 1 0 2.306631 -1.100659 -0.332923 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0114140 2.3605295 1.9002882 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.2192056997 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.09D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199469/Gau-1665226.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999982 0.001362 -0.001652 -0.005620 Ang= 0.69 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973603. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.371190509 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000527282 -0.001653952 -0.001430281 2 6 0.004245557 0.008781558 -0.004125104 3 6 0.001140083 -0.002040872 0.002094414 4 6 0.000563107 0.000221714 0.000864022 5 1 -0.000014407 0.000058099 -0.000581664 6 1 -0.000279503 0.000059609 -0.000247867 7 1 -0.000301443 -0.000032012 -0.000634319 8 1 -0.000243016 0.000122553 -0.000089006 9 1 -0.000354601 0.000459865 -0.000345710 10 6 -0.002391661 0.000092363 0.001519612 11 1 0.000668258 -0.000381365 -0.000260389 12 1 0.000500559 -0.000112670 -0.000375703 13 1 0.000272872 -0.000267297 -0.000185149 14 17 -0.003433615 -0.005759144 0.002072197 15 1 0.000117856 0.000290215 0.000574621 16 1 -0.000039347 0.000151884 0.000580202 17 1 0.000076582 0.000009453 0.000570126 ------------------------------------------------------------------- Cartesian Forces: Max 0.008781558 RMS 0.001926863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007013661 RMS 0.000859334 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.51D-03 DEPred=-3.27D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3476D-01 Trust test= 1.07D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00249 0.00292 0.03087 Eigenvalues --- 0.04073 0.04673 0.05299 0.05346 0.05379 Eigenvalues --- 0.05536 0.05559 0.05581 0.06501 0.07039 Eigenvalues --- 0.08909 0.12642 0.15375 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16044 0.17891 0.18318 0.21726 0.22695 Eigenvalues --- 0.28119 0.28354 0.28658 0.28872 0.31949 Eigenvalues --- 0.31998 0.32099 0.32131 0.32135 0.32153 Eigenvalues --- 0.32182 0.32208 0.32228 0.32232 0.35870 RFO step: Lambda=-3.16537470D-04 EMin= 2.29995292D-03 Quartic linear search produced a step of 0.09929. Iteration 1 RMS(Cart)= 0.00938607 RMS(Int)= 0.00010140 Iteration 2 RMS(Cart)= 0.00011703 RMS(Int)= 0.00002990 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89536 -0.00027 -0.00189 0.00004 -0.00185 2.89351 R2 2.07325 0.00009 -0.00318 0.00213 -0.00105 2.07220 R3 2.06924 -0.00034 -0.00365 0.00093 -0.00273 2.06652 R4 2.06848 -0.00028 -0.00373 0.00119 -0.00254 2.06594 R5 2.90986 0.00085 -0.00091 0.00385 0.00294 2.91281 R6 2.89208 0.00021 -0.00162 0.00174 0.00011 2.89220 R7 3.46786 0.00701 0.00392 0.02846 0.03238 3.50025 R8 2.89513 -0.00059 -0.00072 -0.00183 -0.00255 2.89258 R9 2.07322 -0.00018 -0.00360 0.00146 -0.00214 2.07108 R10 2.07708 0.00034 -0.00314 0.00297 -0.00017 2.07691 R11 2.07103 -0.00015 -0.00355 0.00151 -0.00204 2.06900 R12 2.06989 0.00005 -0.00341 0.00212 -0.00129 2.06860 R13 2.06838 -0.00012 -0.00356 0.00164 -0.00191 2.06647 R14 2.06630 -0.00032 -0.00376 0.00106 -0.00270 2.06360 R15 2.07323 0.00023 -0.00315 0.00260 -0.00055 2.07268 R16 2.06855 -0.00018 -0.00370 0.00151 -0.00219 2.06636 A1 1.91573 -0.00073 -0.00210 -0.00398 -0.00610 1.90964 A2 1.94343 -0.00044 -0.00075 -0.00236 -0.00312 1.94031 A3 1.94190 -0.00046 -0.00104 -0.00237 -0.00342 1.93848 A4 1.88686 0.00058 0.00141 0.00291 0.00430 1.89116 A5 1.88666 0.00059 0.00173 0.00265 0.00436 1.89102 A6 1.88745 0.00053 0.00097 0.00353 0.00450 1.89195 A7 1.91917 0.00007 0.00099 0.00477 0.00563 1.92480 A8 1.92687 0.00061 0.00196 0.00708 0.00895 1.93582 A9 1.87125 -0.00038 -0.00074 -0.00674 -0.00743 1.86382 A10 1.96583 0.00008 0.00084 0.00443 0.00513 1.97096 A11 1.89588 -0.00002 -0.00186 -0.00362 -0.00546 1.89042 A12 1.88177 -0.00040 -0.00132 -0.00695 -0.00822 1.87355 A13 2.03716 0.00032 0.00142 0.00047 0.00190 2.03906 A14 1.88588 -0.00015 -0.00212 0.00150 -0.00065 1.88524 A15 1.86338 -0.00055 -0.00317 -0.00511 -0.00831 1.85507 A16 1.90823 0.00004 0.00124 0.00240 0.00364 1.91187 A17 1.90602 0.00017 0.00251 -0.00108 0.00143 1.90745 A18 1.85447 0.00014 -0.00002 0.00186 0.00175 1.85622 A19 1.92240 -0.00053 -0.00084 -0.00250 -0.00335 1.91905 A20 1.95727 -0.00018 0.00046 -0.00166 -0.00121 1.95606 A21 1.94715 -0.00079 -0.00080 -0.00541 -0.00623 1.94092 A22 1.87018 0.00047 0.00068 0.00379 0.00447 1.87465 A23 1.87796 0.00071 0.00087 0.00452 0.00537 1.88333 A24 1.88543 0.00042 -0.00027 0.00196 0.00168 1.88711 A25 1.95712 -0.00072 -0.00038 -0.00468 -0.00507 1.95205 A26 1.91439 -0.00068 -0.00196 -0.00432 -0.00631 1.90808 A27 1.93396 -0.00020 -0.00129 0.00030 -0.00099 1.93297 A28 1.88889 0.00058 0.00103 0.00177 0.00277 1.89166 A29 1.88077 0.00065 0.00147 0.00517 0.00665 1.88742 A30 1.88671 0.00044 0.00134 0.00216 0.00348 1.89018 D1 -1.10192 -0.00028 -0.00214 -0.01005 -0.01222 -1.11413 D2 1.07772 0.00030 0.00090 0.00394 0.00487 1.08259 D3 3.12315 -0.00007 -0.00003 -0.00444 -0.00447 3.11868 D4 0.98679 -0.00031 -0.00225 -0.01053 -0.01280 0.97400 D5 -3.11675 0.00027 0.00079 0.00347 0.00429 -3.11246 D6 -1.07132 -0.00010 -0.00014 -0.00491 -0.00505 -1.07637 D7 3.09378 -0.00024 -0.00225 -0.00926 -0.01154 3.08224 D8 -1.00976 0.00033 0.00080 0.00473 0.00555 -1.00422 D9 1.03566 -0.00004 -0.00014 -0.00365 -0.00379 1.03187 D10 3.13037 0.00039 0.00334 -0.00065 0.00269 3.13306 D11 -0.99494 0.00057 0.00430 0.00412 0.00841 -0.98654 D12 0.99352 0.00039 0.00156 0.00447 0.00607 0.99959 D13 0.97330 -0.00050 -0.00045 -0.01653 -0.01699 0.95632 D14 3.13117 -0.00033 0.00051 -0.01175 -0.01127 3.11990 D15 -1.16355 -0.00051 -0.00223 -0.01140 -0.01361 -1.17715 D16 -1.11001 -0.00003 0.00193 -0.00818 -0.00626 -1.11626 D17 1.04786 0.00014 0.00289 -0.00341 -0.00054 1.04732 D18 3.03633 -0.00004 0.00015 -0.00306 -0.00288 3.03345 D19 3.03443 -0.00012 -0.00045 0.01825 0.01776 3.05219 D20 -1.14958 -0.00031 -0.00074 0.01449 0.01373 -1.13585 D21 0.93211 -0.00032 -0.00117 0.01461 0.01342 0.94552 D22 -1.09597 0.00048 0.00280 0.03290 0.03571 -1.06026 D23 1.00321 0.00029 0.00251 0.02915 0.03168 1.03488 D24 3.08489 0.00028 0.00207 0.02926 0.03136 3.11626 D25 0.99552 0.00024 0.00011 0.02647 0.02658 1.02210 D26 3.09469 0.00004 -0.00018 0.02272 0.02255 3.11724 D27 -1.10681 0.00003 -0.00062 0.02284 0.02224 -1.08457 D28 3.08866 0.00014 -0.00020 0.01114 0.01094 3.09960 D29 -1.11342 0.00026 0.00039 0.01315 0.01353 -1.09989 D30 1.00432 0.00011 -0.00021 0.01062 0.01041 1.01472 D31 0.94230 0.00006 0.00057 0.00678 0.00736 0.94966 D32 3.02340 0.00018 0.00116 0.00880 0.00995 3.03336 D33 -1.14204 0.00003 0.00056 0.00626 0.00682 -1.13522 D34 -1.08001 -0.00023 -0.00142 0.00383 0.00241 -1.07760 D35 1.00110 -0.00010 -0.00083 0.00584 0.00501 1.00610 D36 3.11883 -0.00025 -0.00143 0.00331 0.00188 3.12071 Item Value Threshold Converged? Maximum Force 0.007014 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.045272 0.001800 NO RMS Displacement 0.009377 0.001200 NO Predicted change in Energy=-1.950814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009560 -0.000096 -0.001713 2 6 0 0.010258 0.036200 1.529038 3 6 0 1.455838 0.011846 2.063444 4 6 0 1.631306 0.055068 3.583426 5 1 0 2.693939 -0.010440 3.838875 6 1 0 1.247260 0.984586 4.015603 7 1 0 1.117560 -0.781634 4.064878 8 1 0 1.950453 -0.880213 1.662527 9 1 0 1.965051 0.876163 1.614471 10 6 0 -0.797121 1.228504 2.047629 11 1 0 -0.882125 1.219005 3.136286 12 1 0 -0.302201 2.160134 1.747418 13 1 0 -1.806561 1.225097 1.627273 14 17 0 -0.847707 -1.502468 2.101082 15 1 0 0.489049 0.907255 -0.388039 16 1 0 0.560692 -0.867085 -0.376469 17 1 0 -1.010219 -0.043812 -0.393296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531182 0.000000 3 C 2.521257 1.541390 0.000000 4 C 3.935267 2.616995 1.530687 0.000000 5 H 4.685735 3.541139 2.164612 1.094867 0.000000 6 H 4.317445 2.934726 2.191040 1.094657 1.764707 7 H 4.286680 2.885386 2.179399 1.093527 1.769404 8 H 2.703954 2.149881 1.095968 2.160199 2.458814 9 H 2.683994 2.129332 1.099054 2.159252 2.503061 10 C 2.521903 1.530486 2.560534 3.103689 4.114735 11 H 3.482578 2.186006 2.841530 2.805712 3.846219 12 H 2.797007 2.157873 2.793871 3.397158 4.249993 13 H 2.730016 2.173467 3.507916 4.124856 5.164517 14 Cl 2.722824 1.852251 2.756970 3.281580 4.217740 15 H 1.096559 2.159435 2.783201 4.219421 4.854947 16 H 1.093553 2.179417 2.743534 4.204444 4.801427 17 H 1.093251 2.177876 3.481394 4.775118 5.624337 6 7 8 9 10 6 H 0.000000 7 H 1.771662 0.000000 8 H 3.083654 2.544547 0.000000 9 H 2.508469 3.077503 1.757093 0.000000 10 C 2.848142 3.431611 3.484847 2.818043 0.000000 11 H 2.315693 2.977176 3.821280 3.246518 1.092012 12 H 2.987877 4.005040 3.784886 2.608963 1.096817 13 H 3.884301 4.303414 4.306823 3.787741 1.093472 14 Cl 3.773556 2.870256 2.899868 3.715681 2.731963 15 H 4.469109 4.803732 3.087971 2.487890 2.773069 16 H 4.815637 4.476936 2.467613 2.995827 3.480144 17 H 5.058874 4.994711 3.700210 3.705363 2.760854 11 12 13 14 15 11 H 0.000000 12 H 1.775104 0.000000 13 H 1.769673 1.775340 0.000000 14 Cl 2.911914 3.719853 2.929762 0.000000 15 H 3.794493 2.599222 3.071210 3.713408 0.000000 16 H 4.332775 3.797306 3.741135 2.919855 1.775823 17 H 3.750875 3.152987 2.515351 2.894133 1.775488 16 17 16 H 0.000000 17 H 1.773646 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 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 1.303668 -1.203765 -0.784727 2 6 0 0.265864 -0.397671 0.001207 3 6 0 -1.105191 -0.464205 -0.699982 4 6 0 -2.260354 0.284858 -0.031023 5 1 0 -3.164914 0.198900 -0.641855 6 1 0 -2.494130 -0.119250 0.959088 7 1 0 -2.030167 1.347981 0.081159 8 1 0 -0.978857 -0.101746 -1.726534 9 1 0 -1.360365 -1.530414 -0.777463 10 6 0 0.211573 -0.853344 1.461276 11 1 0 -0.458215 -0.229608 2.056951 12 1 0 -0.149004 -1.888258 1.505351 13 1 0 1.205381 -0.816371 1.915875 14 17 0 0.838702 1.363757 -0.006647 15 1 0 1.017417 -2.262300 -0.787139 16 1 0 1.366880 -0.861754 -1.821497 17 1 0 2.294672 -1.116296 -0.331452 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0014303 2.3506824 1.8928321 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.7008276729 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199469/Gau-1665226.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001084 0.000230 0.004429 Ang= 0.52 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973603. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.371436578 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283160 -0.000612286 0.000722381 2 6 0.002317329 0.003946228 -0.001358370 3 6 -0.000915884 -0.000448459 0.000355830 4 6 -0.000033576 -0.000046063 -0.000209059 5 1 0.000425173 -0.000001881 0.000080361 6 1 -0.000064659 0.000334841 0.000130672 7 1 -0.000268752 -0.000420204 0.000199620 8 1 0.000130227 -0.000312228 -0.000196489 9 1 0.000285754 0.000507547 -0.000302497 10 6 -0.000209797 -0.001002580 0.000042324 11 1 -0.000016035 -0.000044704 0.000389576 12 1 0.000260845 0.000473800 -0.000164146 13 1 -0.000271718 0.000015826 -0.000236829 14 17 -0.001418944 -0.002561624 0.001027409 15 1 0.000226768 0.000431664 -0.000207452 16 1 0.000249499 -0.000318913 -0.000108779 17 1 -0.000413070 0.000059038 -0.000164553 ------------------------------------------------------------------- Cartesian Forces: Max 0.003946228 RMS 0.000864492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003102443 RMS 0.000400013 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.46D-04 DEPred=-1.95D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.74D-02 DXNew= 8.4853D-01 2.9216D-01 Trust test= 1.26D+00 RLast= 9.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00265 0.00295 0.03120 Eigenvalues --- 0.03324 0.04679 0.05353 0.05387 0.05414 Eigenvalues --- 0.05572 0.05613 0.05635 0.06566 0.07093 Eigenvalues --- 0.08869 0.12643 0.14283 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16054 0.17899 0.18193 0.18640 0.22050 Eigenvalues --- 0.28277 0.28401 0.28782 0.29214 0.31947 Eigenvalues --- 0.31993 0.32099 0.32131 0.32148 0.32150 Eigenvalues --- 0.32183 0.32206 0.32231 0.32251 0.38054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.19800780D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90800 0.09200 Iteration 1 RMS(Cart)= 0.01347095 RMS(Int)= 0.00007465 Iteration 2 RMS(Cart)= 0.00011696 RMS(Int)= 0.00001059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89351 -0.00023 0.00017 -0.00217 -0.00200 2.89152 R2 2.07220 0.00053 0.00010 0.00116 0.00126 2.07346 R3 2.06652 0.00042 0.00025 0.00007 0.00032 2.06684 R4 2.06594 0.00044 0.00023 0.00022 0.00045 2.06640 R5 2.91281 -0.00039 -0.00027 -0.00136 -0.00163 2.91117 R6 2.89220 -0.00030 -0.00001 -0.00187 -0.00188 2.89032 R7 3.50025 0.00310 -0.00298 0.02747 0.02449 3.52474 R8 2.89258 0.00020 0.00023 0.00008 0.00032 2.89290 R9 2.07108 0.00038 0.00020 0.00013 0.00032 2.07140 R10 2.07691 0.00065 0.00002 0.00198 0.00200 2.07891 R11 2.06900 0.00043 0.00019 0.00036 0.00055 2.06955 R12 2.06860 0.00036 0.00012 0.00028 0.00040 2.06900 R13 2.06647 0.00054 0.00018 0.00084 0.00102 2.06748 R14 2.06360 0.00039 0.00025 -0.00007 0.00018 2.06379 R15 2.07268 0.00057 0.00005 0.00146 0.00151 2.07420 R16 2.06636 0.00034 0.00020 -0.00011 0.00009 2.06645 A1 1.90964 0.00003 0.00056 -0.00224 -0.00168 1.90796 A2 1.94031 -0.00005 0.00029 -0.00140 -0.00111 1.93920 A3 1.93848 0.00002 0.00031 -0.00097 -0.00065 1.93783 A4 1.89116 -0.00000 -0.00040 0.00132 0.00092 1.89208 A5 1.89102 -0.00004 -0.00040 0.00112 0.00072 1.89174 A6 1.89195 0.00005 -0.00041 0.00233 0.00191 1.89386 A7 1.92480 -0.00001 -0.00052 0.00447 0.00389 1.92870 A8 1.93582 0.00005 -0.00082 0.00626 0.00539 1.94121 A9 1.86382 -0.00005 0.00068 -0.00592 -0.00522 1.85860 A10 1.97096 0.00030 -0.00047 0.00686 0.00635 1.97731 A11 1.89042 -0.00016 0.00050 -0.00632 -0.00580 1.88462 A12 1.87355 -0.00017 0.00076 -0.00680 -0.00602 1.86753 A13 2.03906 0.00015 -0.00017 0.00196 0.00178 2.04084 A14 1.88524 -0.00011 0.00006 -0.00282 -0.00276 1.88248 A15 1.85507 -0.00005 0.00076 -0.00250 -0.00174 1.85333 A16 1.91187 -0.00004 -0.00033 0.00020 -0.00013 1.91174 A17 1.90745 0.00003 -0.00013 0.00274 0.00261 1.91006 A18 1.85622 0.00002 -0.00016 0.00021 0.00005 1.85627 A19 1.91905 -0.00003 0.00031 -0.00156 -0.00126 1.91779 A20 1.95606 0.00001 0.00011 -0.00017 -0.00005 1.95601 A21 1.94092 -0.00004 0.00057 -0.00213 -0.00156 1.93936 A22 1.87465 -0.00001 -0.00041 0.00094 0.00053 1.87518 A23 1.88333 0.00004 -0.00049 0.00211 0.00161 1.88495 A24 1.88711 0.00004 -0.00015 0.00104 0.00089 1.88800 A25 1.95205 -0.00003 0.00047 -0.00158 -0.00112 1.95093 A26 1.90808 -0.00001 0.00058 -0.00250 -0.00192 1.90616 A27 1.93297 -0.00006 0.00009 -0.00120 -0.00110 1.93186 A28 1.89166 0.00003 -0.00025 0.00142 0.00117 1.89283 A29 1.88742 0.00007 -0.00061 0.00317 0.00256 1.88998 A30 1.89018 -0.00000 -0.00032 0.00087 0.00054 1.89073 D1 -1.11413 -0.00021 0.00112 -0.00405 -0.00293 -1.11707 D2 1.08259 0.00022 -0.00045 0.01273 0.01228 1.09488 D3 3.11868 0.00002 0.00041 0.00449 0.00490 3.12359 D4 0.97400 -0.00023 0.00118 -0.00474 -0.00357 0.97043 D5 -3.11246 0.00020 -0.00039 0.01204 0.01165 -3.10081 D6 -1.07637 -0.00000 0.00046 0.00381 0.00427 -1.07210 D7 3.08224 -0.00019 0.00106 -0.00340 -0.00234 3.07990 D8 -1.00422 0.00023 -0.00051 0.01338 0.01288 -0.99134 D9 1.03187 0.00003 0.00035 0.00515 0.00550 1.03737 D10 3.13306 0.00023 -0.00025 0.02948 0.02924 -3.12088 D11 -0.98654 0.00019 -0.00077 0.02885 0.02808 -0.95846 D12 0.99959 0.00013 -0.00056 0.02657 0.02602 1.02561 D13 0.95632 -0.00005 0.00156 0.01271 0.01426 0.97058 D14 3.11990 -0.00009 0.00104 0.01208 0.01310 3.13301 D15 -1.17715 -0.00015 0.00125 0.00980 0.01105 -1.16611 D16 -1.11626 0.00007 0.00058 0.02119 0.02177 -1.09450 D17 1.04732 0.00004 0.00005 0.02056 0.02060 1.06793 D18 3.03345 -0.00002 0.00026 0.01828 0.01855 3.05200 D19 3.05219 -0.00014 -0.00163 -0.01490 -0.01654 3.03565 D20 -1.13585 -0.00013 -0.00126 -0.01579 -0.01707 -1.15292 D21 0.94552 -0.00017 -0.00123 -0.01704 -0.01828 0.92724 D22 -1.06026 0.00011 -0.00329 0.00101 -0.00227 -1.06253 D23 1.03488 0.00012 -0.00291 0.00011 -0.00279 1.03209 D24 3.11626 0.00008 -0.00289 -0.00113 -0.00401 3.11225 D25 1.02210 -0.00002 -0.00245 -0.00722 -0.00967 1.01243 D26 3.11724 -0.00000 -0.00207 -0.00812 -0.01019 3.10705 D27 -1.08457 -0.00005 -0.00205 -0.00936 -0.01141 -1.09598 D28 3.09960 -0.00004 -0.00101 -0.00375 -0.00476 3.09484 D29 -1.09989 -0.00007 -0.00125 -0.00372 -0.00496 -1.10485 D30 1.01472 -0.00005 -0.00096 -0.00400 -0.00496 1.00976 D31 0.94966 0.00003 -0.00068 -0.00159 -0.00226 0.94739 D32 3.03336 -0.00000 -0.00092 -0.00155 -0.00247 3.03089 D33 -1.13522 0.00002 -0.00063 -0.00184 -0.00247 -1.13769 D34 -1.07760 0.00002 -0.00022 -0.00350 -0.00372 -1.08132 D35 1.00610 -0.00001 -0.00046 -0.00347 -0.00393 1.00217 D36 3.12071 0.00001 -0.00017 -0.00376 -0.00393 3.11678 Item Value Threshold Converged? Maximum Force 0.003102 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.038263 0.001800 NO RMS Displacement 0.013466 0.001200 NO Predicted change in Energy=-6.040707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008815 -0.006594 -0.000583 2 6 0 0.014202 0.048802 1.528530 3 6 0 1.458316 0.023635 2.064372 4 6 0 1.634139 0.045160 3.584944 5 1 0 2.697438 -0.023913 3.837923 6 1 0 1.250162 0.968643 4.030454 7 1 0 1.119669 -0.799242 4.053221 8 1 0 1.955058 -0.861490 1.650462 9 1 0 1.963736 0.896410 1.624989 10 6 0 -0.800927 1.236588 2.042409 11 1 0 -0.892250 1.224914 3.130630 12 1 0 -0.305797 2.170058 1.745344 13 1 0 -1.806817 1.229267 1.613557 14 17 0 -0.845482 -1.498197 2.117382 15 1 0 0.489913 0.895826 -0.398185 16 1 0 0.557592 -0.879668 -0.365024 17 1 0 -1.012736 -0.052092 -0.387991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530125 0.000000 3 C 2.523094 1.540527 0.000000 4 C 3.937050 2.617833 1.530855 0.000000 5 H 4.686483 3.540952 2.164063 1.095159 0.000000 6 H 4.329120 2.938252 2.191312 1.094869 1.765458 7 H 4.277337 2.883626 2.178837 1.094066 1.771114 8 H 2.691590 2.147189 1.096139 2.160376 2.457163 9 H 2.698076 2.128009 1.100111 2.162102 2.506470 10 C 2.524876 1.529491 2.564355 3.119048 4.129321 11 H 3.483250 2.184405 2.846953 2.825042 3.865966 12 H 2.808034 2.156185 2.796605 3.415065 4.267530 13 H 2.725678 2.171828 3.509683 4.138678 5.177507 14 Cl 2.727724 1.865211 2.761570 3.268672 4.205480 15 H 1.097226 2.157771 2.786163 4.230626 4.864534 16 H 1.093724 2.177814 2.743943 4.197202 4.793331 17 H 1.093490 2.176656 3.482228 4.774894 5.623569 6 7 8 9 10 6 H 0.000000 7 H 1.772841 0.000000 8 H 3.083930 2.544602 0.000000 9 H 2.510113 3.079610 1.758106 0.000000 10 C 2.868986 3.446253 3.485830 2.816615 0.000000 11 H 2.337795 2.999367 3.827682 3.245232 1.092109 12 H 3.014321 4.021814 3.782955 2.605272 1.097618 13 H 3.905692 4.316379 4.303990 3.785233 1.093518 14 Cl 3.759903 2.845668 2.909714 3.724017 2.736176 15 H 4.494009 4.804671 3.071118 2.503075 2.781885 16 H 4.818312 4.454580 2.452636 3.015268 3.481357 17 H 5.068062 4.982945 3.690287 3.716332 2.759058 11 12 13 14 15 11 H 0.000000 12 H 1.776581 0.000000 13 H 1.771429 1.776377 0.000000 14 Cl 2.905890 3.726361 2.935484 0.000000 15 H 3.804104 2.617544 3.071360 3.720578 0.000000 16 H 4.330232 3.807876 3.735347 2.917796 1.777093 17 H 3.745124 3.160510 2.505721 2.897600 1.776684 16 17 16 H 0.000000 17 H 1.775201 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 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 1.316407 -1.186839 -0.794696 2 6 0 0.268687 -0.406479 0.001924 3 6 0 -1.105139 -0.485935 -0.690543 4 6 0 -2.259796 0.270912 -0.029128 5 1 0 -3.164751 0.176239 -0.638609 6 1 0 -2.492093 -0.121298 0.966335 7 1 0 -2.028207 1.335664 0.069097 8 1 0 -0.982041 -0.137610 -1.722550 9 1 0 -1.356061 -1.555263 -0.752340 10 6 0 0.236222 -0.856355 1.463396 11 1 0 -0.431149 -0.234627 2.064039 12 1 0 -0.116774 -1.894427 1.514062 13 1 0 1.236124 -0.811238 1.903785 14 17 0 0.816127 1.376560 -0.007814 15 1 0 1.047941 -2.250683 -0.802844 16 1 0 1.366813 -0.835417 -1.829198 17 1 0 2.307745 -1.084680 -0.344659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9826927 2.3560737 1.8907055 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3836043989 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.14D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199469/Gau-1665226.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999980 -0.000005 -0.002245 -0.005919 Ang= -0.73 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973603. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.371487686 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069689 -0.000036799 0.000789785 2 6 0.000545871 0.000453580 0.000112715 3 6 -0.000867780 -0.000132753 -0.000261061 4 6 -0.000099061 0.000062180 -0.000325600 5 1 0.000190736 0.000031675 0.000144839 6 1 -0.000111484 0.000230906 0.000131150 7 1 0.000071825 -0.000008471 0.000076186 8 1 0.000235269 -0.000178947 -0.000020987 9 1 0.000172811 0.000059191 0.000056637 10 6 0.000574498 -0.000609674 -0.000278957 11 1 -0.000017223 0.000143154 0.000277797 12 1 -0.000067657 0.000220970 0.000004890 13 1 -0.000249203 0.000095748 0.000026415 14 17 -0.000344342 -0.000435094 -0.000083273 15 1 0.000067250 0.000139414 -0.000246543 16 1 0.000096658 -0.000078573 -0.000195395 17 1 -0.000128480 0.000043496 -0.000208598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867780 RMS 0.000276523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493263 RMS 0.000152886 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.11D-05 DEPred=-6.04D-05 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 8.4853D-01 2.4838D-01 Trust test= 8.46D-01 RLast= 8.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00251 0.00283 0.00317 0.02840 Eigenvalues --- 0.03518 0.04677 0.05360 0.05385 0.05421 Eigenvalues --- 0.05584 0.05629 0.05658 0.06599 0.07172 Eigenvalues --- 0.08956 0.12532 0.12788 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16063 0.17008 0.18610 0.18709 0.22042 Eigenvalues --- 0.28273 0.28447 0.28855 0.29624 0.31964 Eigenvalues --- 0.32003 0.32099 0.32131 0.32144 0.32152 Eigenvalues --- 0.32187 0.32205 0.32242 0.32323 0.33490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.72222034D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49847 0.81109 -0.30956 Iteration 1 RMS(Cart)= 0.01047876 RMS(Int)= 0.00004208 Iteration 2 RMS(Cart)= 0.00006676 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89152 -0.00014 0.00043 -0.00085 -0.00042 2.89109 R2 2.07346 0.00023 -0.00096 0.00157 0.00061 2.07407 R3 2.06684 0.00018 -0.00101 0.00147 0.00046 2.06730 R4 2.06640 0.00019 -0.00101 0.00151 0.00050 2.06689 R5 2.91117 -0.00045 0.00173 -0.00287 -0.00114 2.91004 R6 2.89032 -0.00023 0.00098 -0.00162 -0.00065 2.88967 R7 3.52474 0.00049 -0.00226 0.00517 0.00292 3.52765 R8 2.89290 0.00004 -0.00095 0.00114 0.00019 2.89309 R9 2.07140 0.00026 -0.00082 0.00141 0.00058 2.07199 R10 2.07891 0.00010 -0.00105 0.00151 0.00045 2.07936 R11 2.06955 0.00022 -0.00091 0.00144 0.00053 2.07008 R12 2.06900 0.00029 -0.00060 0.00121 0.00061 2.06961 R13 2.06748 0.00001 -0.00110 0.00133 0.00023 2.06771 R14 2.06379 0.00028 -0.00093 0.00154 0.00061 2.06440 R15 2.07420 0.00016 -0.00093 0.00142 0.00049 2.07469 R16 2.06645 0.00022 -0.00072 0.00121 0.00049 2.06694 A1 1.90796 0.00018 -0.00104 0.00158 0.00053 1.90848 A2 1.93920 0.00014 -0.00041 0.00091 0.00050 1.93970 A3 1.93783 0.00015 -0.00073 0.00130 0.00056 1.93839 A4 1.89208 -0.00017 0.00087 -0.00154 -0.00067 1.89141 A5 1.89174 -0.00018 0.00099 -0.00176 -0.00078 1.89096 A6 1.89386 -0.00013 0.00043 -0.00064 -0.00021 1.89365 A7 1.92870 0.00011 -0.00021 0.00072 0.00046 1.92916 A8 1.94121 0.00013 0.00007 0.00027 0.00031 1.94151 A9 1.85860 -0.00018 0.00032 -0.00119 -0.00085 1.85774 A10 1.97731 -0.00030 -0.00159 0.00122 -0.00042 1.97689 A11 1.88462 0.00020 0.00122 -0.00053 0.00070 1.88532 A12 1.86753 0.00005 0.00047 -0.00073 -0.00024 1.86729 A13 2.04084 -0.00010 -0.00031 0.00025 -0.00006 2.04079 A14 1.88248 0.00015 0.00118 0.00018 0.00136 1.88384 A15 1.85333 0.00011 -0.00170 0.00148 -0.00021 1.85312 A16 1.91174 0.00006 0.00119 -0.00040 0.00079 1.91253 A17 1.91006 -0.00017 -0.00086 -0.00075 -0.00161 1.90845 A18 1.85627 -0.00003 0.00052 -0.00082 -0.00031 1.85596 A19 1.91779 0.00012 -0.00041 0.00076 0.00035 1.91814 A20 1.95601 -0.00003 -0.00035 0.00025 -0.00010 1.95591 A21 1.93936 0.00011 -0.00115 0.00156 0.00041 1.93978 A22 1.87518 -0.00006 0.00112 -0.00149 -0.00037 1.87481 A23 1.88495 -0.00010 0.00085 -0.00111 -0.00026 1.88469 A24 1.88800 -0.00004 0.00007 -0.00014 -0.00007 1.88793 A25 1.95093 0.00009 -0.00101 0.00132 0.00031 1.95124 A26 1.90616 0.00018 -0.00099 0.00158 0.00058 1.90674 A27 1.93186 0.00016 0.00025 0.00025 0.00050 1.93236 A28 1.89283 -0.00016 0.00027 -0.00086 -0.00060 1.89222 A29 1.88998 -0.00013 0.00077 -0.00110 -0.00033 1.88965 A30 1.89073 -0.00016 0.00080 -0.00132 -0.00052 1.89021 D1 -1.11707 0.00013 -0.00231 0.00332 0.00100 -1.11606 D2 1.09488 -0.00008 -0.00465 0.00568 0.00103 1.09591 D3 3.12359 -0.00006 -0.00384 0.00426 0.00042 3.12400 D4 0.97043 0.00012 -0.00217 0.00300 0.00082 0.97125 D5 -3.10081 -0.00009 -0.00451 0.00536 0.00085 -3.09996 D6 -1.07210 -0.00007 -0.00370 0.00394 0.00024 -1.07187 D7 3.07990 0.00016 -0.00240 0.00369 0.00128 3.08118 D8 -0.99134 -0.00006 -0.00474 0.00604 0.00131 -0.99003 D9 1.03737 -0.00004 -0.00393 0.00463 0.00069 1.03806 D10 -3.12088 -0.00018 -0.01383 -0.00502 -0.01885 -3.13974 D11 -0.95846 -0.00005 -0.01148 -0.00523 -0.01671 -0.97517 D12 1.02561 0.00003 -0.01117 -0.00538 -0.01654 1.00907 D13 0.97058 -0.00020 -0.01241 -0.00689 -0.01930 0.95128 D14 3.13301 -0.00008 -0.01006 -0.00710 -0.01716 3.11584 D15 -1.16611 0.00000 -0.00975 -0.00724 -0.01700 -1.18310 D16 -1.09450 -0.00022 -0.01285 -0.00637 -0.01922 -1.11372 D17 1.06793 -0.00009 -0.01050 -0.00658 -0.01708 1.05085 D18 3.05200 -0.00001 -0.01019 -0.00672 -0.01691 3.03509 D19 3.03565 0.00000 0.01380 -0.00872 0.00506 3.04071 D20 -1.15292 -0.00002 0.01281 -0.00792 0.00489 -1.14803 D21 0.92724 -0.00000 0.01332 -0.00839 0.00493 0.93217 D22 -1.06253 0.00001 0.01219 -0.00660 0.00560 -1.05693 D23 1.03209 -0.00001 0.01121 -0.00579 0.00543 1.03752 D24 3.11225 0.00001 0.01172 -0.00626 0.00546 3.11771 D25 1.01243 0.00012 0.01308 -0.00702 0.00606 1.01849 D26 3.10705 0.00010 0.01209 -0.00621 0.00589 3.11294 D27 -1.09598 0.00011 0.01260 -0.00668 0.00592 -1.09006 D28 3.09484 0.00012 0.00577 -0.00044 0.00534 3.10018 D29 -1.10485 0.00010 0.00668 -0.00164 0.00504 -1.09981 D30 1.00976 0.00010 0.00571 -0.00054 0.00517 1.01493 D31 0.94739 -0.00006 0.00341 -0.00053 0.00289 0.95028 D32 3.03089 -0.00008 0.00432 -0.00173 0.00259 3.03347 D33 -1.13769 -0.00007 0.00335 -0.00063 0.00272 -1.13497 D34 -1.08132 0.00005 0.00261 0.00111 0.00373 -1.07760 D35 1.00217 0.00003 0.00352 -0.00009 0.00343 1.00560 D36 3.11678 0.00003 0.00255 0.00101 0.00356 3.12034 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.029721 0.001800 NO RMS Displacement 0.010478 0.001200 NO Predicted change in Energy=-1.561758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009867 -0.001418 -0.002377 2 6 0 0.014506 0.045153 1.526808 3 6 0 1.457498 0.015437 2.063706 4 6 0 1.632486 0.053761 3.584146 5 1 0 2.695661 -0.014868 3.838982 6 1 0 1.250490 0.983532 4.018942 7 1 0 1.115752 -0.783970 4.062097 8 1 0 1.949827 -0.877015 1.659555 9 1 0 1.969033 0.880683 1.615987 10 6 0 -0.799420 1.230387 2.047423 11 1 0 -0.887047 1.215319 3.136231 12 1 0 -0.306254 2.165741 1.752060 13 1 0 -1.807148 1.224309 1.622223 14 17 0 -0.848945 -1.505539 2.105238 15 1 0 0.493078 0.902373 -0.395163 16 1 0 0.557239 -0.873439 -0.372143 17 1 0 -1.011591 -0.042336 -0.391281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529900 0.000000 3 C 2.522819 1.539925 0.000000 4 C 3.936887 2.617360 1.530956 0.000000 5 H 4.687185 3.540953 2.164618 1.095441 0.000000 6 H 4.322068 2.935804 2.191576 1.095191 1.765703 7 H 4.284311 2.885807 2.179315 1.094187 1.771274 8 H 2.700395 2.147903 1.096448 2.161273 2.459567 9 H 2.689895 2.127497 1.100350 2.161184 2.504338 10 C 2.524672 1.529149 2.563210 3.108076 4.120187 11 H 3.483642 2.184566 2.843750 2.810318 3.852663 12 H 2.806165 2.156507 2.798526 3.402310 4.256970 13 H 2.728237 2.172081 3.509158 4.129214 5.169610 14 Cl 2.727998 1.866754 2.763109 3.282694 4.218079 15 H 1.097549 2.158201 2.786180 4.225316 4.860112 16 H 1.093967 2.178161 2.744800 4.203341 4.800372 17 H 1.093753 2.177060 3.482340 4.775395 5.624908 6 7 8 9 10 6 H 0.000000 7 H 1.773156 0.000000 8 H 3.085031 2.544907 0.000000 9 H 2.510194 3.079386 1.758343 0.000000 10 C 2.854813 3.432846 3.485678 2.823609 0.000000 11 H 2.324213 2.977514 3.821818 3.252740 1.092433 12 H 2.993296 4.007389 3.789040 2.616643 1.097879 13 H 3.892478 4.304592 4.304860 3.791789 1.093776 14 Cl 3.776952 2.865309 2.902895 3.724838 2.736985 15 H 4.479351 4.806105 3.083863 2.494723 2.782871 16 H 4.817735 4.470171 2.463151 3.003792 3.481510 17 H 5.061569 4.990810 3.697650 3.710149 2.759007 11 12 13 14 15 11 H 0.000000 12 H 1.776669 0.000000 13 H 1.771691 1.776467 0.000000 14 Cl 2.909891 3.727941 2.933177 0.000000 15 H 3.804395 2.616409 3.076447 3.721702 0.000000 16 H 4.331000 3.807161 3.737428 2.917930 1.777121 17 H 3.747072 3.157058 2.508286 2.898279 1.776659 16 17 16 H 0.000000 17 H 1.775479 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 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 1.302434 -1.205878 -0.787085 2 6 0 0.262486 -0.407870 0.001766 3 6 0 -1.107977 -0.466548 -0.698060 4 6 0 -2.260229 0.288861 -0.030602 5 1 0 -3.164775 0.205844 -0.642891 6 1 0 -2.496858 -0.113612 0.960088 7 1 0 -2.023706 1.351401 0.080346 8 1 0 -0.978275 -0.105754 -1.725291 9 1 0 -1.367458 -1.533092 -0.775022 10 6 0 0.213883 -0.854140 1.463538 11 1 0 -0.451379 -0.223881 2.058189 12 1 0 -0.151017 -1.888360 1.514275 13 1 0 1.210854 -0.819295 1.912070 14 17 0 0.840208 1.367214 -0.007650 15 1 0 1.017184 -2.265671 -0.796253 16 1 0 1.365564 -0.856877 -1.821966 17 1 0 2.292757 -1.119887 -0.330837 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9891344 2.3479131 1.8878444 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2814673529 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.13D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199469/Gau-1665226.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999978 0.000233 0.001760 0.006363 Ang= 0.76 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973603. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.371499528 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049180 -0.000025334 0.000376635 2 6 0.000248818 0.000245551 0.000085681 3 6 -0.000400702 -0.000017764 -0.000223344 4 6 -0.000068862 -0.000024122 -0.000183915 5 1 0.000011094 -0.000013182 0.000065061 6 1 0.000017332 0.000022827 0.000023486 7 1 0.000023390 -0.000010472 0.000057424 8 1 0.000090530 0.000014134 0.000019963 9 1 0.000079250 -0.000029597 0.000079804 10 6 0.000226272 -0.000331367 -0.000156860 11 1 -0.000054216 0.000085338 0.000020399 12 1 -0.000059479 0.000063624 0.000036518 13 1 -0.000064206 0.000071070 0.000034425 14 17 -0.000021849 -0.000063607 0.000047121 15 1 -0.000012525 0.000004306 -0.000099993 16 1 0.000024242 0.000014886 -0.000095110 17 1 0.000010091 -0.000006292 -0.000087297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400702 RMS 0.000125761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287676 RMS 0.000061815 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.18D-05 DEPred=-1.56D-05 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 5.71D-02 DXNew= 8.4853D-01 1.7118D-01 Trust test= 7.58D-01 RLast= 5.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00231 0.00259 0.00286 0.00473 0.02970 Eigenvalues --- 0.03563 0.04677 0.05357 0.05392 0.05413 Eigenvalues --- 0.05582 0.05624 0.05654 0.06620 0.07251 Eigenvalues --- 0.08896 0.12665 0.14117 0.15642 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16027 0.16239 0.18605 0.19276 0.21973 Eigenvalues --- 0.28095 0.28376 0.28725 0.29072 0.31957 Eigenvalues --- 0.31995 0.32100 0.32131 0.32144 0.32155 Eigenvalues --- 0.32180 0.32205 0.32235 0.32399 0.34384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.62353680D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73004 0.14547 0.23385 -0.10937 Iteration 1 RMS(Cart)= 0.00175244 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89109 -0.00009 0.00016 -0.00046 -0.00030 2.89079 R2 2.07407 0.00003 -0.00044 0.00066 0.00022 2.07429 R3 2.06730 0.00003 -0.00046 0.00066 0.00019 2.06749 R4 2.06689 0.00002 -0.00047 0.00064 0.00018 2.06707 R5 2.91004 -0.00029 0.00083 -0.00177 -0.00094 2.90910 R6 2.88967 -0.00013 0.00042 -0.00085 -0.00043 2.88924 R7 3.52765 0.00008 -0.00029 0.00109 0.00080 3.52845 R8 2.89309 -0.00004 -0.00037 0.00028 -0.00009 2.89300 R9 2.07199 0.00002 -0.00043 0.00062 0.00018 2.07217 R10 2.07936 -0.00002 -0.00039 0.00046 0.00007 2.07943 R11 2.07008 0.00003 -0.00044 0.00063 0.00019 2.07028 R12 2.06961 0.00002 -0.00036 0.00055 0.00019 2.06980 R13 2.06771 0.00002 -0.00040 0.00055 0.00015 2.06786 R14 2.06440 0.00002 -0.00048 0.00067 0.00019 2.06459 R15 2.07469 0.00002 -0.00038 0.00055 0.00017 2.07486 R16 2.06694 0.00005 -0.00038 0.00062 0.00023 2.06717 A1 1.90848 0.00009 -0.00060 0.00111 0.00051 1.90900 A2 1.93970 0.00009 -0.00034 0.00086 0.00052 1.94022 A3 1.93839 0.00008 -0.00045 0.00095 0.00051 1.93890 A4 1.89141 -0.00010 0.00054 -0.00115 -0.00061 1.89080 A5 1.89096 -0.00009 0.00060 -0.00121 -0.00061 1.89035 A6 1.89365 -0.00008 0.00031 -0.00069 -0.00038 1.89327 A7 1.92916 0.00003 0.00001 0.00034 0.00033 1.92949 A8 1.94151 -0.00005 0.00023 -0.00016 0.00005 1.94156 A9 1.85774 0.00001 0.00007 -0.00028 -0.00021 1.85754 A10 1.97689 0.00005 -0.00012 0.00046 0.00033 1.97722 A11 1.88532 -0.00005 -0.00006 -0.00033 -0.00039 1.88493 A12 1.86729 0.00000 -0.00009 -0.00010 -0.00018 1.86711 A13 2.04079 -0.00013 0.00000 -0.00044 -0.00044 2.04035 A14 1.88384 0.00009 -0.00009 0.00086 0.00076 1.88460 A15 1.85312 0.00012 -0.00063 0.00148 0.00085 1.85396 A16 1.91253 -0.00000 0.00020 -0.00042 -0.00022 1.91231 A17 1.90845 -0.00003 0.00027 -0.00089 -0.00062 1.90783 A18 1.85596 -0.00004 0.00027 -0.00057 -0.00030 1.85566 A19 1.91814 0.00007 -0.00030 0.00063 0.00033 1.91847 A20 1.95591 0.00000 -0.00010 0.00010 -0.00000 1.95591 A21 1.93978 0.00006 -0.00060 0.00097 0.00037 1.94015 A22 1.87481 -0.00004 0.00052 -0.00082 -0.00029 1.87451 A23 1.88469 -0.00007 0.00046 -0.00085 -0.00039 1.88430 A24 1.88793 -0.00003 0.00009 -0.00015 -0.00006 1.88787 A25 1.95124 0.00010 -0.00050 0.00103 0.00053 1.95177 A26 1.90674 0.00009 -0.00061 0.00115 0.00054 1.90728 A27 1.93236 0.00009 -0.00011 0.00062 0.00052 1.93288 A28 1.89222 -0.00010 0.00032 -0.00089 -0.00058 1.89165 A29 1.88965 -0.00010 0.00050 -0.00104 -0.00055 1.88910 A30 1.89021 -0.00009 0.00045 -0.00098 -0.00053 1.88968 D1 -1.11606 -0.00004 -0.00124 -0.00274 -0.00398 -1.12005 D2 1.09591 0.00001 -0.00128 -0.00199 -0.00327 1.09265 D3 3.12400 -0.00000 -0.00121 -0.00236 -0.00358 3.12043 D4 0.97125 -0.00004 -0.00118 -0.00291 -0.00409 0.96716 D5 -3.09996 0.00000 -0.00121 -0.00216 -0.00337 -3.10333 D6 -1.07187 -0.00001 -0.00115 -0.00253 -0.00368 -1.07555 D7 3.08118 -0.00003 -0.00132 -0.00255 -0.00387 3.07731 D8 -0.99003 0.00001 -0.00135 -0.00181 -0.00315 -0.99318 D9 1.03806 0.00000 -0.00129 -0.00218 -0.00346 1.03460 D10 -3.13974 0.00001 0.00174 -0.00022 0.00152 -3.13821 D11 -0.97517 -0.00002 0.00194 -0.00039 0.00154 -0.97362 D12 1.00907 0.00004 0.00189 0.00006 0.00196 1.01102 D13 0.95128 0.00001 0.00158 -0.00063 0.00094 0.95222 D14 3.11584 -0.00002 0.00177 -0.00080 0.00096 3.11681 D15 -1.18310 0.00004 0.00173 -0.00035 0.00137 -1.18173 D16 -1.11372 0.00001 0.00179 -0.00056 0.00123 -1.11249 D17 1.05085 -0.00002 0.00199 -0.00073 0.00125 1.05210 D18 3.03509 0.00004 0.00194 -0.00028 0.00166 3.03675 D19 3.04071 -0.00001 0.00264 -0.00147 0.00116 3.04188 D20 -1.14803 -0.00001 0.00231 -0.00117 0.00114 -1.14689 D21 0.93217 -0.00001 0.00241 -0.00127 0.00114 0.93331 D22 -1.05693 0.00002 0.00268 -0.00078 0.00190 -1.05503 D23 1.03752 0.00003 0.00235 -0.00048 0.00187 1.03939 D24 3.11771 0.00002 0.00245 -0.00058 0.00188 3.11959 D25 1.01849 -0.00001 0.00248 -0.00098 0.00149 1.01998 D26 3.11294 -0.00001 0.00215 -0.00068 0.00146 3.11440 D27 -1.09006 -0.00001 0.00225 -0.00079 0.00147 -1.08859 D28 3.10018 -0.00001 0.00035 -0.00079 -0.00044 3.09974 D29 -1.09981 -0.00002 0.00074 -0.00133 -0.00059 -1.10040 D30 1.01493 -0.00001 0.00036 -0.00076 -0.00040 1.01453 D31 0.95028 -0.00003 0.00031 -0.00127 -0.00096 0.94932 D32 3.03347 -0.00004 0.00070 -0.00181 -0.00111 3.03237 D33 -1.13497 -0.00003 0.00032 -0.00124 -0.00092 -1.13589 D34 -1.07760 0.00003 -0.00028 0.00016 -0.00012 -1.07771 D35 1.00560 0.00003 0.00011 -0.00038 -0.00027 1.00533 D36 3.12034 0.00004 -0.00027 0.00019 -0.00008 3.12026 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007445 0.001800 NO RMS Displacement 0.001753 0.001200 NO Predicted change in Energy=-1.259487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009711 -0.001723 -0.002146 2 6 0 0.014974 0.045774 1.526848 3 6 0 1.457517 0.015620 2.063500 4 6 0 1.631889 0.052738 3.583993 5 1 0 2.694944 -0.016532 3.839589 6 1 0 1.250220 0.982503 4.019343 7 1 0 1.114712 -0.785073 4.061504 8 1 0 1.950577 -0.876376 1.658967 9 1 0 1.969721 0.881278 1.617249 10 6 0 -0.798796 1.230991 2.047074 11 1 0 -0.885271 1.217652 3.136099 12 1 0 -0.306924 2.166656 1.750207 13 1 0 -1.807322 1.224327 1.623460 14 17 0 -0.848716 -1.504899 2.106336 15 1 0 0.489579 0.903400 -0.396287 16 1 0 0.559907 -0.871951 -0.372249 17 1 0 -1.011693 -0.046276 -0.391053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529741 0.000000 3 C 2.522566 1.539427 0.000000 4 C 3.936346 2.616544 1.530908 0.000000 5 H 4.687176 3.540465 2.164890 1.095543 0.000000 6 H 4.322029 2.935272 2.191610 1.095292 1.765675 7 H 4.283447 2.885171 2.179597 1.094265 1.771167 8 H 2.700236 2.148110 1.096546 2.161143 2.459375 9 H 2.691425 2.127740 1.100389 2.160716 2.504158 10 C 2.524395 1.528920 2.562878 3.107833 4.120151 11 H 3.483740 2.184817 2.843238 2.809578 3.851759 12 H 2.805863 2.156768 2.799707 3.404469 4.259464 13 H 2.728993 2.172345 3.509100 4.128495 5.169270 14 Cl 2.728027 1.867178 2.762703 3.280716 4.216269 15 H 1.097665 2.158523 2.788478 4.227425 4.863389 16 H 1.094070 2.178472 2.743422 4.201909 4.798927 17 H 1.093846 2.177352 3.482192 4.774863 5.624800 6 7 8 9 10 6 H 0.000000 7 H 1.773264 0.000000 8 H 3.085013 2.545425 0.000000 9 H 2.509579 3.079310 1.758253 0.000000 10 C 2.854831 3.432777 3.485782 2.823426 0.000000 11 H 2.322873 2.977787 3.822160 3.251313 1.092534 12 H 2.995979 4.009469 3.790076 2.617822 1.097969 13 H 3.891953 4.303490 4.305347 3.792595 1.093900 14 Cl 3.775221 2.862845 2.903657 3.725135 2.736987 15 H 4.481364 4.807664 3.086452 2.499127 2.781590 16 H 4.816805 4.469174 2.461670 3.003246 3.481604 17 H 5.062236 4.989257 3.696849 3.712474 2.760653 11 12 13 14 15 11 H 0.000000 12 H 1.776454 0.000000 13 H 1.771524 1.776300 0.000000 14 Cl 2.911019 3.728361 2.932707 0.000000 15 H 3.803514 2.614894 3.075407 3.722104 0.000000 16 H 4.331684 3.806488 3.739119 2.920312 1.776906 17 H 3.748906 3.158918 2.511120 2.896739 1.776438 16 17 16 H 0.000000 17 H 1.775393 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 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 1.304001 -1.204076 -0.787227 2 6 0 0.262745 -0.408135 0.001678 3 6 0 -1.107191 -0.468190 -0.697969 4 6 0 -2.259522 0.287153 -0.030685 5 1 0 -3.164358 0.203938 -0.642700 6 1 0 -2.496112 -0.115194 0.960176 7 1 0 -2.023583 1.349925 0.080058 8 1 0 -0.978448 -0.108192 -1.725704 9 1 0 -1.367002 -1.534749 -0.774171 10 6 0 0.215070 -0.854441 1.463230 11 1 0 -0.452169 -0.226405 2.058204 12 1 0 -0.146774 -1.889804 1.514490 13 1 0 1.211711 -0.816822 1.912573 14 17 0 0.837865 1.368240 -0.007456 15 1 0 1.022935 -2.265126 -0.793884 16 1 0 1.364370 -0.857534 -1.823206 17 1 0 2.295101 -1.113982 -0.333242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9883614 2.3493193 1.8883782 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2966690478 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.13D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199469/Gau-1665226.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000028 -0.000027 -0.000618 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=23973603. 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. SCF Done: E(RB3LYP) = -657.371500709 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043813 0.000001909 0.000096314 2 6 0.000085713 0.000085516 -0.000002912 3 6 -0.000106469 -0.000012739 -0.000080964 4 6 0.000004003 -0.000003132 0.000004747 5 1 -0.000034330 -0.000000037 0.000011563 6 1 0.000026591 -0.000033143 -0.000003470 7 1 0.000028247 0.000034365 0.000003618 8 1 -0.000002411 0.000043416 0.000018130 9 1 0.000009955 -0.000032089 0.000023149 10 6 0.000046815 -0.000098722 -0.000050665 11 1 -0.000027110 0.000024655 -0.000036860 12 1 -0.000024869 -0.000013063 0.000021185 13 1 0.000022769 0.000019749 0.000020839 14 17 -0.000001624 -0.000021063 0.000007224 15 1 -0.000007486 -0.000027200 -0.000009284 16 1 -0.000018674 0.000023471 -0.000013481 17 1 0.000042693 0.000008107 -0.000009133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106469 RMS 0.000038906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077877 RMS 0.000023932 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.18D-06 DEPred=-1.26D-06 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 8.4853D-01 3.9040D-02 Trust test= 9.38D-01 RLast= 1.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00284 0.00326 0.00472 0.02979 Eigenvalues --- 0.03561 0.04628 0.05338 0.05387 0.05400 Eigenvalues --- 0.05579 0.05619 0.05651 0.06592 0.07235 Eigenvalues --- 0.08511 0.12579 0.13681 0.14333 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16011 Eigenvalues --- 0.16054 0.16159 0.18567 0.19286 0.22842 Eigenvalues --- 0.27522 0.28375 0.28562 0.29193 0.31979 Eigenvalues --- 0.32021 0.32100 0.32133 0.32146 0.32159 Eigenvalues --- 0.32180 0.32211 0.32239 0.32407 0.35902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.68164919D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98805 0.12019 -0.03958 -0.10707 0.03841 Iteration 1 RMS(Cart)= 0.00060113 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89079 -0.00006 -0.00011 -0.00017 -0.00028 2.89052 R2 2.07429 -0.00002 0.00019 -0.00022 -0.00003 2.07426 R3 2.06749 -0.00002 0.00017 -0.00023 -0.00005 2.06744 R4 2.06707 -0.00004 0.00018 -0.00027 -0.00009 2.06698 R5 2.90910 -0.00008 -0.00034 -0.00005 -0.00038 2.90871 R6 2.88924 -0.00008 -0.00020 -0.00012 -0.00032 2.88892 R7 3.52845 0.00002 0.00074 -0.00023 0.00051 3.52897 R8 2.89300 0.00002 0.00014 -0.00012 0.00002 2.89302 R9 2.07217 -0.00004 0.00017 -0.00027 -0.00010 2.07207 R10 2.07943 -0.00003 0.00019 -0.00026 -0.00007 2.07936 R11 2.07028 -0.00003 0.00017 -0.00024 -0.00007 2.07021 R12 2.06980 -0.00004 0.00014 -0.00022 -0.00008 2.06972 R13 2.06786 -0.00004 0.00017 -0.00027 -0.00010 2.06776 R14 2.06459 -0.00003 0.00018 -0.00026 -0.00008 2.06451 R15 2.07486 -0.00003 0.00018 -0.00023 -0.00005 2.07481 R16 2.06717 -0.00003 0.00014 -0.00020 -0.00006 2.06711 A1 1.90900 0.00002 0.00017 -0.00006 0.00011 1.90911 A2 1.94022 0.00002 0.00009 0.00011 0.00020 1.94043 A3 1.93890 0.00003 0.00014 0.00007 0.00021 1.93911 A4 1.89080 -0.00002 -0.00017 -0.00004 -0.00021 1.89059 A5 1.89035 -0.00002 -0.00020 -0.00001 -0.00020 1.89015 A6 1.89327 -0.00002 -0.00006 -0.00008 -0.00014 1.89313 A7 1.92949 0.00001 0.00010 0.00009 0.00019 1.92968 A8 1.94156 -0.00004 0.00006 -0.00017 -0.00011 1.94145 A9 1.85754 0.00001 -0.00016 -0.00001 -0.00017 1.85736 A10 1.97722 0.00003 0.00019 0.00012 0.00032 1.97753 A11 1.88493 -0.00002 -0.00011 -0.00005 -0.00015 1.88478 A12 1.86711 0.00000 -0.00012 0.00001 -0.00011 1.86699 A13 2.04035 0.00003 0.00005 0.00008 0.00013 2.04048 A14 1.88460 -0.00000 -0.00003 0.00021 0.00018 1.88478 A15 1.85396 0.00001 0.00017 0.00007 0.00024 1.85420 A16 1.91231 -0.00001 -0.00006 -0.00003 -0.00009 1.91222 A17 1.90783 -0.00002 -0.00004 -0.00023 -0.00027 1.90756 A18 1.85566 -0.00000 -0.00009 -0.00012 -0.00021 1.85545 A19 1.91847 0.00002 0.00008 0.00003 0.00010 1.91857 A20 1.95591 0.00001 0.00003 0.00003 0.00006 1.95596 A21 1.94015 0.00003 0.00017 0.00000 0.00017 1.94032 A22 1.87451 -0.00002 -0.00017 0.00002 -0.00015 1.87436 A23 1.88430 -0.00002 -0.00012 -0.00004 -0.00016 1.88414 A24 1.88787 -0.00002 -0.00001 -0.00004 -0.00004 1.88783 A25 1.95177 0.00004 0.00014 0.00016 0.00030 1.95207 A26 1.90728 0.00002 0.00017 -0.00002 0.00014 1.90742 A27 1.93288 0.00002 0.00001 0.00016 0.00017 1.93305 A28 1.89165 -0.00003 -0.00008 -0.00012 -0.00020 1.89144 A29 1.88910 -0.00003 -0.00011 -0.00013 -0.00024 1.88887 A30 1.88968 -0.00002 -0.00015 -0.00005 -0.00020 1.88948 D1 -1.12005 -0.00001 0.00042 0.00013 0.00055 -1.11949 D2 1.09265 0.00002 0.00081 0.00022 0.00103 1.09368 D3 3.12043 0.00000 0.00060 0.00014 0.00074 3.12117 D4 0.96716 -0.00001 0.00038 0.00011 0.00049 0.96766 D5 -3.10333 0.00001 0.00077 0.00020 0.00097 -3.10236 D6 -1.07555 0.00000 0.00056 0.00012 0.00068 -1.07487 D7 3.07731 -0.00001 0.00047 0.00013 0.00060 3.07791 D8 -0.99318 0.00002 0.00085 0.00023 0.00108 -0.99210 D9 1.03460 0.00000 0.00064 0.00015 0.00078 1.03539 D10 -3.13821 -0.00001 -0.00015 -0.00017 -0.00032 -3.13854 D11 -0.97362 -0.00001 -0.00022 0.00002 -0.00020 -0.97383 D12 1.01102 -0.00001 -0.00026 0.00002 -0.00024 1.01078 D13 0.95222 0.00001 -0.00047 -0.00010 -0.00057 0.95165 D14 3.11681 0.00001 -0.00054 0.00009 -0.00045 3.11636 D15 -1.18173 0.00001 -0.00058 0.00009 -0.00049 -1.18222 D16 -1.11249 -0.00000 -0.00036 -0.00015 -0.00051 -1.11300 D17 1.05210 -0.00000 -0.00043 0.00003 -0.00039 1.05171 D18 3.03675 -0.00000 -0.00047 0.00003 -0.00044 3.03631 D19 3.04188 -0.00001 -0.00128 0.00014 -0.00114 3.04074 D20 -1.14689 -0.00001 -0.00118 0.00008 -0.00111 -1.14800 D21 0.93331 -0.00001 -0.00125 0.00009 -0.00116 0.93215 D22 -1.05503 -0.00000 -0.00094 0.00022 -0.00073 -1.05576 D23 1.03939 0.00000 -0.00084 0.00015 -0.00070 1.03869 D24 3.11959 -0.00000 -0.00091 0.00016 -0.00075 3.11884 D25 1.01998 -0.00000 -0.00105 0.00024 -0.00081 1.01917 D26 3.11440 0.00000 -0.00095 0.00017 -0.00078 3.11362 D27 -1.08859 -0.00000 -0.00101 0.00018 -0.00083 -1.08942 D28 3.09974 -0.00000 -0.00016 -0.00037 -0.00053 3.09921 D29 -1.10040 -0.00001 -0.00031 -0.00031 -0.00061 -1.10101 D30 1.01453 -0.00000 -0.00018 -0.00033 -0.00051 1.01402 D31 0.94932 -0.00001 -0.00011 -0.00068 -0.00079 0.94853 D32 3.03237 -0.00002 -0.00026 -0.00062 -0.00088 3.03149 D33 -1.13589 -0.00001 -0.00013 -0.00064 -0.00077 -1.13666 D34 -1.07771 0.00001 0.00006 -0.00039 -0.00033 -1.07805 D35 1.00533 0.00001 -0.00009 -0.00033 -0.00042 1.00491 D36 3.12026 0.00001 0.00004 -0.00036 -0.00031 3.11995 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002181 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-1.787128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009628 -0.001591 -0.002013 2 6 0 0.015150 0.045822 1.526837 3 6 0 1.457489 0.015544 2.063450 4 6 0 1.632040 0.053013 3.583925 5 1 0 2.695011 -0.016928 3.839537 6 1 0 1.251189 0.983166 4.019052 7 1 0 1.114416 -0.784189 4.061896 8 1 0 1.950569 -0.876488 1.659172 9 1 0 1.970042 0.880943 1.617191 10 6 0 -0.798942 1.230605 2.047055 11 1 0 -0.886425 1.216924 3.135950 12 1 0 -0.306998 2.166503 1.751147 13 1 0 -1.807150 1.224336 1.622756 14 17 0 -0.848447 -1.505285 2.106174 15 1 0 0.489983 0.903196 -0.396288 16 1 0 0.559213 -0.872030 -0.372442 17 1 0 -1.011735 -0.045433 -0.390968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529595 0.000000 3 C 2.522445 1.539225 0.000000 4 C 3.936261 2.616485 1.530920 0.000000 5 H 4.687112 3.540364 2.164948 1.095507 0.000000 6 H 4.322058 2.935565 2.191628 1.095248 1.765513 7 H 4.283500 2.885105 2.179693 1.094212 1.770992 8 H 2.700413 2.148026 1.096490 2.161043 2.459071 9 H 2.691452 2.127721 1.100352 2.160499 2.504111 10 C 2.524039 1.528752 2.562835 3.107791 4.120320 11 H 3.483462 2.184848 2.843854 2.810345 3.852805 12 H 2.806145 2.156706 2.799566 3.403790 4.259202 13 H 2.728269 2.172296 3.509024 4.128705 5.169555 14 Cl 2.727973 1.867448 2.762623 3.280984 4.216142 15 H 1.097649 2.158464 2.788244 4.227198 4.863229 16 H 1.094041 2.178468 2.743767 4.202321 4.799334 17 H 1.093797 2.177337 3.482090 4.774831 5.624762 6 7 8 9 10 6 H 0.000000 7 H 1.773157 0.000000 8 H 3.084880 2.545733 0.000000 9 H 2.509210 3.079179 1.758041 0.000000 10 C 2.855352 3.432189 3.485700 2.823884 0.000000 11 H 2.324630 2.977448 3.822537 3.252525 1.092490 12 H 2.995268 4.008312 3.790101 2.618305 1.097941 13 H 3.892792 4.303385 4.305257 3.792773 1.093870 14 Cl 3.776237 2.863156 2.903393 3.725194 2.736976 15 H 4.481190 4.807556 3.086341 2.499034 2.781807 16 H 4.817241 4.469824 2.462386 3.003664 3.481326 17 H 5.062323 4.989416 3.697157 3.712394 2.759983 11 12 13 14 15 11 H 0.000000 12 H 1.776265 0.000000 13 H 1.771311 1.776124 0.000000 14 Cl 2.910722 3.728436 2.933194 0.000000 15 H 3.803897 2.615836 3.075140 3.722162 0.000000 16 H 4.331561 3.806920 3.738347 2.919941 1.776736 17 H 3.748119 3.158792 2.509996 2.897161 1.776255 16 17 16 H 0.000000 17 H 1.775242 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 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 1.303728 -1.204156 -0.787200 2 6 0 0.262538 -0.408316 0.001611 3 6 0 -1.107189 -0.467771 -0.698051 4 6 0 -2.259589 0.287270 -0.030516 5 1 0 -3.164219 0.204974 -0.642895 6 1 0 -2.496803 -0.115958 0.959789 7 1 0 -2.023577 1.349848 0.081407 8 1 0 -0.978521 -0.107341 -1.725584 9 1 0 -1.367389 -1.534147 -0.774945 10 6 0 0.215063 -0.854606 1.462998 11 1 0 -0.451196 -0.226145 2.058541 12 1 0 -0.147734 -1.889594 1.514513 13 1 0 1.211842 -0.818083 1.912051 14 17 0 0.838143 1.368186 -0.007377 15 1 0 1.022279 -2.265081 -0.794746 16 1 0 1.364896 -0.857180 -1.822958 17 1 0 2.294673 -1.114989 -0.332811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9885101 2.3492677 1.8883014 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2983603081 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.13D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199469/Gau-1665226.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 -0.000010 0.000080 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973603. 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. SCF Done: E(RB3LYP) = -657.371500870 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001549 0.000005967 -0.000000913 2 6 -0.000007396 -0.000020841 0.000005397 3 6 -0.000007538 0.000007215 -0.000014908 4 6 -0.000002077 0.000000699 0.000013844 5 1 -0.000004887 -0.000001123 -0.000002777 6 1 0.000000599 -0.000004305 -0.000001704 7 1 0.000001174 0.000002047 0.000004760 8 1 -0.000008334 0.000005146 -0.000001624 9 1 -0.000000928 -0.000000777 -0.000002518 10 6 0.000009782 -0.000004677 -0.000005553 11 1 -0.000002234 0.000003260 0.000001486 12 1 -0.000000499 -0.000001057 0.000001738 13 1 0.000006499 -0.000002988 0.000001216 14 17 0.000012122 0.000013815 -0.000000969 15 1 0.000000639 -0.000002951 0.000001560 16 1 -0.000001416 0.000001933 -0.000001649 17 1 0.000002945 -0.000001365 0.000002614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020841 RMS 0.000006061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022625 RMS 0.000004664 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.60D-07 DEPred=-1.79D-07 R= 8.97D-01 Trust test= 8.97D-01 RLast= 4.43D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00283 0.00346 0.00474 0.02981 Eigenvalues --- 0.03540 0.04679 0.05341 0.05385 0.05400 Eigenvalues --- 0.05578 0.05617 0.05648 0.06741 0.07345 Eigenvalues --- 0.08850 0.12495 0.13647 0.14174 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16041 Eigenvalues --- 0.16126 0.16160 0.18528 0.19316 0.22953 Eigenvalues --- 0.26646 0.28443 0.28642 0.29263 0.31970 Eigenvalues --- 0.32032 0.32098 0.32135 0.32142 0.32168 Eigenvalues --- 0.32183 0.32226 0.32255 0.32405 0.34052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-7.64910262D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06256 -0.07679 0.00156 0.00536 0.00803 RFO-DIIS coefs: -0.00071 Iteration 1 RMS(Cart)= 0.00006306 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89052 -0.00000 0.00001 -0.00001 -0.00000 2.89052 R2 2.07426 -0.00000 -0.00002 0.00001 -0.00001 2.07425 R3 2.06744 -0.00000 -0.00002 0.00001 -0.00000 2.06744 R4 2.06698 -0.00000 -0.00002 0.00001 -0.00001 2.06697 R5 2.90871 -0.00002 0.00002 -0.00010 -0.00008 2.90863 R6 2.88892 -0.00001 0.00001 -0.00005 -0.00004 2.88889 R7 3.52897 -0.00002 -0.00017 0.00003 -0.00014 3.52883 R8 2.89302 0.00001 -0.00000 0.00005 0.00005 2.89307 R9 2.07207 -0.00001 -0.00002 -0.00000 -0.00002 2.07204 R10 2.07936 -0.00000 -0.00003 0.00002 -0.00000 2.07936 R11 2.07021 -0.00001 -0.00002 0.00000 -0.00001 2.07019 R12 2.06972 -0.00000 -0.00002 0.00001 -0.00001 2.06971 R13 2.06776 0.00000 -0.00002 0.00002 0.00000 2.06776 R14 2.06451 0.00000 -0.00002 0.00003 0.00001 2.06452 R15 2.07481 -0.00000 -0.00002 0.00002 -0.00001 2.07480 R16 2.06711 -0.00001 -0.00002 -0.00000 -0.00002 2.06710 A1 1.90911 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A2 1.94043 0.00000 0.00000 0.00002 0.00003 1.94046 A3 1.93911 -0.00000 0.00000 -0.00001 -0.00001 1.93910 A4 1.89059 -0.00000 0.00000 -0.00002 -0.00002 1.89057 A5 1.89015 0.00000 0.00000 0.00001 0.00001 1.89016 A6 1.89313 -0.00000 -0.00001 -0.00000 -0.00002 1.89312 A7 1.92968 0.00000 -0.00002 0.00001 -0.00001 1.92967 A8 1.94145 -0.00000 -0.00004 0.00001 -0.00003 1.94142 A9 1.85736 0.00000 0.00004 0.00004 0.00008 1.85744 A10 1.97753 -0.00000 -0.00002 -0.00005 -0.00007 1.97746 A11 1.88478 -0.00000 0.00003 -0.00003 -0.00001 1.88477 A12 1.86699 0.00000 0.00004 0.00002 0.00005 1.86705 A13 2.04048 -0.00000 0.00000 -0.00003 -0.00003 2.04045 A14 1.88478 -0.00000 0.00000 -0.00006 -0.00006 1.88472 A15 1.85420 0.00000 0.00001 0.00001 0.00002 1.85423 A16 1.91222 0.00001 -0.00001 0.00003 0.00002 1.91224 A17 1.90756 0.00000 -0.00001 0.00004 0.00004 1.90760 A18 1.85545 -0.00000 -0.00000 0.00001 0.00000 1.85545 A19 1.91857 -0.00000 0.00000 -0.00003 -0.00002 1.91855 A20 1.95596 -0.00000 0.00000 -0.00001 -0.00001 1.95596 A21 1.94032 0.00001 0.00001 0.00005 0.00006 1.94038 A22 1.87436 0.00000 -0.00000 0.00001 0.00001 1.87437 A23 1.88414 -0.00000 -0.00001 -0.00001 -0.00002 1.88412 A24 1.88783 -0.00000 -0.00001 -0.00001 -0.00002 1.88781 A25 1.95207 0.00001 0.00001 0.00004 0.00005 1.95212 A26 1.90742 0.00000 0.00000 0.00001 0.00001 1.90744 A27 1.93305 -0.00001 0.00000 -0.00004 -0.00003 1.93302 A28 1.89144 -0.00000 -0.00000 -0.00001 -0.00002 1.89142 A29 1.88887 -0.00000 -0.00002 0.00000 -0.00001 1.88885 A30 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 D1 -1.11949 0.00000 0.00009 0.00003 0.00012 -1.11937 D2 1.09368 -0.00000 0.00001 -0.00001 -0.00000 1.09367 D3 3.12117 0.00000 0.00005 0.00004 0.00009 3.12126 D4 0.96766 0.00000 0.00010 0.00003 0.00012 0.96778 D5 -3.10236 -0.00000 0.00002 -0.00002 -0.00000 -3.10236 D6 -1.07487 0.00000 0.00006 0.00003 0.00009 -1.07478 D7 3.07791 0.00000 0.00009 0.00003 0.00012 3.07803 D8 -0.99210 -0.00000 0.00001 -0.00001 -0.00001 -0.99211 D9 1.03539 0.00000 0.00005 0.00004 0.00008 1.03547 D10 -3.13854 -0.00000 -0.00001 0.00001 -0.00001 -3.13854 D11 -0.97383 -0.00000 -0.00002 -0.00002 -0.00004 -0.97387 D12 1.01078 -0.00000 -0.00002 -0.00004 -0.00006 1.01073 D13 0.95165 0.00000 0.00008 0.00002 0.00010 0.95175 D14 3.11636 0.00000 0.00007 -0.00001 0.00006 3.11642 D15 -1.18222 -0.00000 0.00007 -0.00003 0.00005 -1.18217 D16 -1.11300 0.00000 0.00003 0.00005 0.00008 -1.11292 D17 1.05171 0.00000 0.00002 0.00002 0.00004 1.05175 D18 3.03631 0.00000 0.00003 0.00000 0.00003 3.03634 D19 3.04074 0.00000 -0.00002 0.00005 0.00003 3.04077 D20 -1.14800 0.00000 -0.00001 0.00006 0.00005 -1.14795 D21 0.93215 0.00000 -0.00001 0.00005 0.00004 0.93219 D22 -1.05576 0.00000 -0.00010 0.00004 -0.00006 -1.05582 D23 1.03869 0.00000 -0.00010 0.00005 -0.00005 1.03865 D24 3.11884 0.00000 -0.00009 0.00004 -0.00005 3.11878 D25 1.01917 -0.00000 -0.00006 -0.00002 -0.00008 1.01909 D26 3.11362 -0.00000 -0.00005 -0.00001 -0.00006 3.11356 D27 -1.08942 -0.00000 -0.00005 -0.00002 -0.00007 -1.08949 D28 3.09921 -0.00000 -0.00005 -0.00006 -0.00011 3.09910 D29 -1.10101 -0.00000 -0.00005 -0.00008 -0.00012 -1.10114 D30 1.01402 -0.00000 -0.00005 -0.00006 -0.00011 1.01391 D31 0.94853 0.00000 -0.00005 0.00002 -0.00003 0.94850 D32 3.03149 0.00000 -0.00005 0.00000 -0.00004 3.03145 D33 -1.13666 0.00000 -0.00005 0.00002 -0.00003 -1.13669 D34 -1.07805 -0.00000 -0.00004 -0.00004 -0.00007 -1.07812 D35 1.00491 -0.00000 -0.00003 -0.00005 -0.00008 1.00483 D36 3.11995 -0.00000 -0.00003 -0.00004 -0.00007 3.11988 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-5.726727D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5296 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,16) 1.094 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5392 -DE/DX = 0.0 ! ! R6 R(2,10) 1.5288 -DE/DX = 0.0 ! ! R7 R(2,14) 1.8674 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5309 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0965 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1004 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0955 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0952 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0942 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0925 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0979 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.3838 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1784 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.1027 -DE/DX = 0.0 ! ! A4 A(15,1,16) 108.3226 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.2974 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.4686 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5625 -DE/DX = 0.0 ! ! A8 A(1,2,10) 111.2369 -DE/DX = 0.0 ! ! A9 A(1,2,14) 106.4191 -DE/DX = 0.0 ! ! A10 A(3,2,10) 113.3042 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.9897 -DE/DX = 0.0 ! ! A12 A(10,2,14) 106.9709 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.911 -DE/DX = 0.0 ! ! A14 A(2,3,8) 107.9898 -DE/DX = 0.0 ! ! A15 A(2,3,9) 106.2381 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.5619 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.2951 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.3094 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9259 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0685 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1724 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.393 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.953 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.1646 -DE/DX = 0.0 ! ! A25 A(2,10,11) 111.8456 -DE/DX = 0.0 ! ! A26 A(2,10,12) 109.2873 -DE/DX = 0.0 ! ! A27 A(2,10,13) 110.7556 -DE/DX = 0.0 ! ! A28 A(11,10,12) 108.3716 -DE/DX = 0.0 ! ! A29 A(11,10,13) 108.2241 -DE/DX = 0.0 ! ! A30 A(12,10,13) 108.2593 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -64.1422 -DE/DX = 0.0 ! ! D2 D(15,1,2,10) 62.663 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 178.8296 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 55.4426 -DE/DX = 0.0 ! ! D5 D(16,1,2,10) -177.7522 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) -61.5856 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 176.3514 -DE/DX = 0.0 ! ! D8 D(17,1,2,10) -56.8433 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) 59.3232 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -55.7962 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 57.9135 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 54.5256 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 178.5543 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -67.7361 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -63.7703 -DE/DX = 0.0 ! ! D17 D(14,2,3,8) 60.2583 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) 173.9679 -DE/DX = 0.0 ! ! D19 D(1,2,10,11) 174.2215 -DE/DX = 0.0 ! ! D20 D(1,2,10,12) -65.7754 -DE/DX = 0.0 ! ! D21 D(1,2,10,13) 53.4081 -DE/DX = 0.0 ! ! D22 D(3,2,10,11) -60.4904 -DE/DX = 0.0 ! ! D23 D(3,2,10,12) 59.5127 -DE/DX = 0.0 ! ! D24 D(3,2,10,13) 178.6962 -DE/DX = 0.0 ! ! D25 D(14,2,10,11) 58.3943 -DE/DX = 0.0 ! ! D26 D(14,2,10,12) 178.3974 -DE/DX = 0.0 ! ! D27 D(14,2,10,13) -62.4191 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 177.5718 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -63.0835 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 58.0993 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 54.3468 -DE/DX = 0.0 ! ! D32 D(8,3,4,6) 173.6915 -DE/DX = 0.0 ! ! D33 D(8,3,4,7) -65.1257 -DE/DX = 0.0 ! ! D34 D(9,3,4,5) -61.7677 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) 57.5771 -DE/DX = 0.0 ! ! D36 D(9,3,4,7) 178.7599 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009628 -0.001591 -0.002013 2 6 0 0.015150 0.045822 1.526837 3 6 0 1.457489 0.015544 2.063450 4 6 0 1.632040 0.053013 3.583925 5 1 0 2.695011 -0.016928 3.839537 6 1 0 1.251189 0.983166 4.019052 7 1 0 1.114416 -0.784189 4.061896 8 1 0 1.950569 -0.876488 1.659172 9 1 0 1.970042 0.880943 1.617191 10 6 0 -0.798942 1.230605 2.047055 11 1 0 -0.886425 1.216924 3.135950 12 1 0 -0.306998 2.166503 1.751147 13 1 0 -1.807150 1.224336 1.622756 14 17 0 -0.848447 -1.505285 2.106174 15 1 0 0.489983 0.903196 -0.396288 16 1 0 0.559213 -0.872030 -0.372442 17 1 0 -1.011735 -0.045433 -0.390968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529595 0.000000 3 C 2.522445 1.539225 0.000000 4 C 3.936261 2.616485 1.530920 0.000000 5 H 4.687112 3.540364 2.164948 1.095507 0.000000 6 H 4.322058 2.935565 2.191628 1.095248 1.765513 7 H 4.283500 2.885105 2.179693 1.094212 1.770992 8 H 2.700413 2.148026 1.096490 2.161043 2.459071 9 H 2.691452 2.127721 1.100352 2.160499 2.504111 10 C 2.524039 1.528752 2.562835 3.107791 4.120320 11 H 3.483462 2.184848 2.843854 2.810345 3.852805 12 H 2.806145 2.156706 2.799566 3.403790 4.259202 13 H 2.728269 2.172296 3.509024 4.128705 5.169555 14 Cl 2.727973 1.867448 2.762623 3.280984 4.216142 15 H 1.097649 2.158464 2.788244 4.227198 4.863229 16 H 1.094041 2.178468 2.743767 4.202321 4.799334 17 H 1.093797 2.177337 3.482090 4.774831 5.624762 6 7 8 9 10 6 H 0.000000 7 H 1.773157 0.000000 8 H 3.084880 2.545733 0.000000 9 H 2.509210 3.079179 1.758041 0.000000 10 C 2.855352 3.432189 3.485700 2.823884 0.000000 11 H 2.324630 2.977448 3.822537 3.252525 1.092490 12 H 2.995268 4.008312 3.790101 2.618305 1.097941 13 H 3.892792 4.303385 4.305257 3.792773 1.093870 14 Cl 3.776237 2.863156 2.903393 3.725194 2.736976 15 H 4.481190 4.807556 3.086341 2.499034 2.781807 16 H 4.817241 4.469824 2.462386 3.003664 3.481326 17 H 5.062323 4.989416 3.697157 3.712394 2.759983 11 12 13 14 15 11 H 0.000000 12 H 1.776265 0.000000 13 H 1.771311 1.776124 0.000000 14 Cl 2.910722 3.728436 2.933194 0.000000 15 H 3.803897 2.615836 3.075140 3.722162 0.000000 16 H 4.331561 3.806920 3.738347 2.919941 1.776736 17 H 3.748119 3.158792 2.509996 2.897161 1.776255 16 17 16 H 0.000000 17 H 1.775242 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 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 1.303728 -1.204156 -0.787200 2 6 0 0.262538 -0.408316 0.001611 3 6 0 -1.107189 -0.467771 -0.698051 4 6 0 -2.259589 0.287270 -0.030516 5 1 0 -3.164219 0.204974 -0.642895 6 1 0 -2.496803 -0.115958 0.959789 7 1 0 -2.023577 1.349848 0.081407 8 1 0 -0.978521 -0.107341 -1.725584 9 1 0 -1.367389 -1.534147 -0.774945 10 6 0 0.215063 -0.854606 1.462998 11 1 0 -0.451196 -0.226145 2.058541 12 1 0 -0.147734 -1.889594 1.514513 13 1 0 1.211842 -0.818083 1.912051 14 17 0 0.838143 1.368186 -0.007377 15 1 0 1.022279 -2.265081 -0.794746 16 1 0 1.364896 -0.857180 -1.822958 17 1 0 2.294673 -1.114989 -0.332811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9885101 2.3492677 1.8883014 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.51664 -10.25790 -10.19439 -10.18736 -10.18723 Alpha occ. eigenvalues -- -10.17724 -9.43308 -7.19649 -7.18750 -7.18744 Alpha occ. eigenvalues -- -0.86082 -0.76750 -0.73892 -0.70036 -0.63585 Alpha occ. eigenvalues -- -0.54387 -0.47227 -0.46325 -0.44223 -0.42744 Alpha occ. eigenvalues -- -0.40347 -0.39147 -0.37205 -0.36378 -0.34453 Alpha occ. eigenvalues -- -0.33925 -0.33673 -0.28512 -0.28400 Alpha virt. eigenvalues -- 0.02156 0.07787 0.12047 0.13493 0.14213 Alpha virt. eigenvalues -- 0.14598 0.15989 0.16611 0.17309 0.18210 Alpha virt. eigenvalues -- 0.20128 0.20848 0.21795 0.23059 0.23916 Alpha virt. eigenvalues -- 0.25585 0.39136 0.43858 0.47235 0.48178 Alpha virt. eigenvalues -- 0.49000 0.49892 0.53765 0.55437 0.55900 Alpha virt. eigenvalues -- 0.60038 0.61378 0.63798 0.69583 0.69993 Alpha virt. eigenvalues -- 0.72973 0.75893 0.76660 0.81335 0.86773 Alpha virt. eigenvalues -- 0.87921 0.89064 0.89462 0.89980 0.91049 Alpha virt. eigenvalues -- 0.91093 0.91635 0.93967 0.94798 0.95053 Alpha virt. eigenvalues -- 0.97096 0.97754 0.98872 1.01732 1.06155 Alpha virt. eigenvalues -- 1.08909 1.17327 1.33246 1.41004 1.41877 Alpha virt. eigenvalues -- 1.46415 1.55609 1.60722 1.68739 1.75241 Alpha virt. eigenvalues -- 1.84683 1.85892 1.90128 1.92120 1.93109 Alpha virt. eigenvalues -- 1.98704 2.00480 2.08473 2.10184 2.14669 Alpha virt. eigenvalues -- 2.22865 2.24224 2.28021 2.31845 2.34439 Alpha virt. eigenvalues -- 2.41054 2.46774 2.49254 2.63547 2.72239 Alpha virt. eigenvalues -- 2.73592 4.09815 4.23067 4.28000 4.30866 Alpha virt. eigenvalues -- 4.40675 4.57478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155809 0.364260 -0.055928 0.004421 -0.000118 0.000024 2 C 0.364260 4.989009 0.364591 -0.040633 0.004464 -0.006126 3 C -0.055928 0.364591 5.041963 0.374181 -0.027771 -0.033789 4 C 0.004421 -0.040633 0.374181 5.072391 0.371689 0.377132 5 H -0.000118 0.004464 -0.027771 0.371689 0.570747 -0.031056 6 H 0.000024 -0.006126 -0.033789 0.377132 -0.031056 0.571811 7 H 0.000146 -0.005701 -0.033683 0.380499 -0.028345 -0.030155 8 H -0.004771 -0.037661 0.374941 -0.036615 -0.003754 0.004817 9 H -0.003815 -0.034975 0.361402 -0.038211 -0.002506 -0.004196 10 C -0.059811 0.360365 -0.056148 -0.004752 0.000079 0.003407 11 H 0.005092 -0.028223 -0.005822 0.002468 -0.000050 0.002051 12 H -0.003178 -0.028858 -0.002929 -0.000341 -0.000026 0.000332 13 H -0.004864 -0.030593 0.005095 0.000093 -0.000001 -0.000067 14 Cl -0.069689 0.254800 -0.065417 -0.008778 0.000003 0.000107 15 H 0.357117 -0.028240 -0.003655 -0.000043 -0.000004 -0.000002 16 H 0.372836 -0.030807 -0.004432 0.000005 -0.000004 0.000003 17 H 0.371020 -0.029183 0.004919 -0.000147 0.000002 0.000001 7 8 9 10 11 12 1 C 0.000146 -0.004771 -0.003815 -0.059811 0.005092 -0.003178 2 C -0.005701 -0.037661 -0.034975 0.360365 -0.028223 -0.028858 3 C -0.033683 0.374941 0.361402 -0.056148 -0.005822 -0.002929 4 C 0.380499 -0.036615 -0.038211 -0.004752 0.002468 -0.000341 5 H -0.028345 -0.003754 -0.002506 0.000079 -0.000050 -0.000026 6 H -0.030155 0.004817 -0.004196 0.003407 0.002051 0.000332 7 H 0.533262 -0.003331 0.004825 -0.000667 0.000600 0.000025 8 H -0.003331 0.579023 -0.034427 0.005807 -0.000040 -0.000044 9 H 0.004825 -0.034427 0.605623 -0.004739 0.000073 0.002536 10 C -0.000667 0.005807 -0.004739 5.157988 0.373599 0.357827 11 H 0.000600 -0.000040 0.000073 0.373599 0.537490 -0.028452 12 H 0.000025 -0.000044 0.002536 0.357827 -0.028452 0.575623 13 H -0.000026 -0.000160 -0.000094 0.373307 -0.027258 -0.028711 14 Cl 0.010067 -0.001674 0.005612 -0.071208 -0.001385 0.005472 15 H -0.000006 -0.000052 0.003320 -0.003527 -0.000051 0.002213 16 H 0.000000 0.004907 -0.000091 0.005375 -0.000173 -0.000077 17 H 0.000003 -0.000052 -0.000040 -0.004258 -0.000045 -0.000009 13 14 15 16 17 1 C -0.004864 -0.069689 0.357117 0.372836 0.371020 2 C -0.030593 0.254800 -0.028240 -0.030807 -0.029183 3 C 0.005095 -0.065417 -0.003655 -0.004432 0.004919 4 C 0.000093 -0.008778 -0.000043 0.000005 -0.000147 5 H -0.000001 0.000003 -0.000004 -0.000004 0.000002 6 H -0.000067 0.000107 -0.000002 0.000003 0.000001 7 H -0.000026 0.010067 -0.000006 0.000000 0.000003 8 H -0.000160 -0.001674 -0.000052 0.004907 -0.000052 9 H -0.000094 0.005612 0.003320 -0.000091 -0.000040 10 C 0.373307 -0.071208 -0.003527 0.005375 -0.004258 11 H -0.027258 -0.001385 -0.000051 -0.000173 -0.000045 12 H -0.028711 0.005472 0.002213 -0.000077 -0.000009 13 H 0.546519 -0.000923 -0.000034 -0.000013 0.004174 14 Cl -0.000923 17.067601 0.005619 -0.001199 -0.000992 15 H -0.000034 0.005619 0.575566 -0.028467 -0.028375 16 H -0.000013 -0.001199 -0.028467 0.545255 -0.026979 17 H 0.004174 -0.000992 -0.028375 -0.026979 0.545773 Mulliken charges: 1 1 C -0.428552 2 C -0.036489 3 C -0.237518 4 C -0.453360 5 H 0.146650 6 H 0.145707 7 H 0.172487 8 H 0.153083 9 H 0.139703 10 C -0.432643 11 H 0.170125 12 H 0.148598 13 H 0.163556 14 Cl -0.128015 15 H 0.148620 16 H 0.163861 17 H 0.164187 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048116 2 C -0.036489 3 C 0.055267 4 C 0.011484 10 C 0.049636 14 Cl -0.128015 Electronic spatial extent (au): = 802.6082 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8340 Y= -2.2476 Z= -0.0013 Tot= 2.3973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0556 YY= -47.2736 ZZ= -45.3777 XY= -1.5741 XZ= 0.2062 YZ= -0.0806 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1800 YY= -1.0380 ZZ= 0.8579 XY= -1.5741 XZ= 0.2062 YZ= -0.0806 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9346 YYY= 2.5919 ZZZ= -0.4957 XYY= -0.0596 XXY= -0.2060 XXZ= -0.1722 XZZ= 0.6746 YZZ= 0.9978 YYZ= 0.1613 XYZ= -0.0178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -498.6204 YYYY= -331.5311 ZZZZ= -230.8345 XXXY= 1.7387 XXXZ= 5.8096 YYYX= 7.6025 YYYZ= -0.0499 ZZZX= -1.1720 ZZZY= -0.0637 XXYY= -142.4106 XXZZ= -120.4237 YYZZ= -99.3276 XXYZ= -1.0077 YYXZ= -0.1968 ZZXY= 0.4502 N-N= 3.162983603081D+02 E-N=-2.181530462531D+03 KE= 6.539276692991D+02 B after Tr= -0.002555 -0.005994 -0.005109 Rot= 0.999999 -0.001029 -0.000228 -0.001165 Ang= -0.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 C,2,B9,1,A8,3,D7,0 H,10,B10,2,A9,1,D8,0 H,10,B11,2,A10,1,D9,0 H,10,B12,2,A11,1,D10,0 Cl,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.52959501 B2=1.53922469 B3=1.53091977 B4=1.09550713 B5=1.09524822 B6=1.09421173 B7=1.09649019 B8=1.10035159 B9=1.52875178 B10=1.09248962 B11=1.09794149 B12=1.09386967 B13=1.86744826 B14=1.09764919 B15=1.09404132 B16=1.0937965 A1=110.56245986 A2=116.9109927 A3=109.92590606 A4=112.06847592 A5=111.17239117 A6=107.98983794 A7=106.23809025 A8=111.23685517 A9=111.84564159 A10=109.28731505 A11=110.75559178 A12=106.41913799 A13=109.38377592 A14=111.17835309 A15=111.10269428 D1=-179.82482617 D2=177.57180581 D3=-63.08348128 D4=58.09934971 D5=-55.79620107 D6=57.91346238 D7=126.80526501 D8=174.22153758 D9=-65.77538937 D10=53.40814664 D11=-117.02816008 D12=-64.14223969 D13=55.44258024 D14=176.35139206 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C5H11Cl1\KDEGLOPPER\14-Jan-2 025\0\\#N B3LYP/6-31G(d) OPT FREQ\\C5H11Cl\\0,1\C,0.0096281453,-0.0015 910136,-0.0020126849\C,0.0151495876,0.0458224263,1.5268373273\C,1.4574 889159,0.0155441935,2.0634499817\C,1.6320402081,0.053012951,3.58392467 54\H,2.6950107158,-0.0169279079,3.8395373809\H,1.2511885308,0.98316586 69,4.0190524859\H,1.1144156447,-0.7841890531,4.061896361\H,1.950569005 8,-0.8764882209,1.659171685\H,1.9700423222,0.8809434345,1.6171913279\C ,-0.7989421957,1.2306051285,2.0470551027\H,-0.8864252859,1.2169244786, 3.1359504709\H,-0.3069979928,2.1665029434,1.751146835\H,-1.8071495979, 1.2243356263,1.622756418\Cl,-0.8484473888,-1.5052845404,2.1061735313\H ,0.4899828961,0.9031963043,-0.3962879272\H,0.5592132713,-0.872030199,- 0.3724424543\H,-1.0117350598,-0.0454331327,-0.3909675136\\Version=ES64 L-G16RevC.01\State=1-A\HF=-657.3715009\RMSD=1.933e-09\RMSF=6.061e-06\D ipole=0.4624724,0.7788301,-0.2629209\Quadrupole=-0.0173864,-0.6951675, 0.7125539,-1.1610681,0.2510677,-0.0133155\PG=C01 [X(C5H11Cl1)]\\@ The archive entry for this job was punched. THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 4 minutes 9.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 9.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 17:33:26 2025. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199469/Gau-1665226.chk" ------- C5H11Cl ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0096281453,-0.0015910136,-0.0020126849 C,0,0.0151495876,0.0458224263,1.5268373273 C,0,1.4574889159,0.0155441935,2.0634499817 C,0,1.6320402081,0.053012951,3.5839246754 H,0,2.6950107158,-0.0169279079,3.8395373809 H,0,1.2511885308,0.9831658669,4.0190524859 H,0,1.1144156447,-0.7841890531,4.061896361 H,0,1.9505690058,-0.8764882209,1.659171685 H,0,1.9700423222,0.8809434345,1.6171913279 C,0,-0.7989421957,1.2306051285,2.0470551027 H,0,-0.8864252859,1.2169244786,3.1359504709 H,0,-0.3069979928,2.1665029434,1.751146835 H,0,-1.8071495979,1.2243356263,1.622756418 Cl,0,-0.8484473888,-1.5052845404,2.1061735313 H,0,0.4899828961,0.9031963043,-0.3962879272 H,0,0.5592132713,-0.872030199,-0.3724424543 H,0,-1.0117350598,-0.0454331327,-0.3909675136 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5296 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0976 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5392 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.5288 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.8674 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5309 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0965 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.1004 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0952 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0942 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0925 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0979 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0939 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 109.3838 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.1784 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.1027 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 108.3226 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 108.2974 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.4686 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.5625 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 111.2369 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 106.4191 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 113.3042 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.9897 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 106.9709 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.911 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 107.9898 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 106.2381 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.5619 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 109.2951 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 106.3094 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.9259 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 112.0685 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.1724 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.393 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.953 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.1646 calculate D2E/DX2 analytically ! ! A25 A(2,10,11) 111.8456 calculate D2E/DX2 analytically ! ! A26 A(2,10,12) 109.2873 calculate D2E/DX2 analytically ! ! A27 A(2,10,13) 110.7556 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 108.3716 calculate D2E/DX2 analytically ! ! A29 A(11,10,13) 108.2241 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 108.2593 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -64.1422 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,10) 62.663 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 178.8296 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) 55.4426 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,10) -177.7522 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) -61.5856 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 176.3514 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,10) -56.8433 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,14) 59.3232 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.8248 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -55.7962 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 57.9135 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) 54.5256 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) 178.5543 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -67.7361 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) -63.7703 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,8) 60.2583 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,9) 173.9679 calculate D2E/DX2 analytically ! ! D19 D(1,2,10,11) 174.2215 calculate D2E/DX2 analytically ! ! D20 D(1,2,10,12) -65.7754 calculate D2E/DX2 analytically ! ! D21 D(1,2,10,13) 53.4081 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,11) -60.4904 calculate D2E/DX2 analytically ! ! D23 D(3,2,10,12) 59.5127 calculate D2E/DX2 analytically ! ! D24 D(3,2,10,13) 178.6962 calculate D2E/DX2 analytically ! ! D25 D(14,2,10,11) 58.3943 calculate D2E/DX2 analytically ! ! D26 D(14,2,10,12) 178.3974 calculate D2E/DX2 analytically ! ! D27 D(14,2,10,13) -62.4191 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 177.5718 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,6) -63.0835 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,7) 58.0993 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,5) 54.3468 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,6) 173.6915 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,7) -65.1257 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,5) -61.7677 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,6) 57.5771 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,7) 178.7599 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.009628 -0.001591 -0.002013 2 6 0 0.015150 0.045822 1.526837 3 6 0 1.457489 0.015544 2.063450 4 6 0 1.632040 0.053013 3.583925 5 1 0 2.695011 -0.016928 3.839537 6 1 0 1.251189 0.983166 4.019052 7 1 0 1.114416 -0.784189 4.061896 8 1 0 1.950569 -0.876488 1.659172 9 1 0 1.970042 0.880943 1.617191 10 6 0 -0.798942 1.230605 2.047055 11 1 0 -0.886425 1.216924 3.135950 12 1 0 -0.306998 2.166503 1.751147 13 1 0 -1.807150 1.224336 1.622756 14 17 0 -0.848447 -1.505285 2.106174 15 1 0 0.489983 0.903196 -0.396288 16 1 0 0.559213 -0.872030 -0.372442 17 1 0 -1.011735 -0.045433 -0.390968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529595 0.000000 3 C 2.522445 1.539225 0.000000 4 C 3.936261 2.616485 1.530920 0.000000 5 H 4.687112 3.540364 2.164948 1.095507 0.000000 6 H 4.322058 2.935565 2.191628 1.095248 1.765513 7 H 4.283500 2.885105 2.179693 1.094212 1.770992 8 H 2.700413 2.148026 1.096490 2.161043 2.459071 9 H 2.691452 2.127721 1.100352 2.160499 2.504111 10 C 2.524039 1.528752 2.562835 3.107791 4.120320 11 H 3.483462 2.184848 2.843854 2.810345 3.852805 12 H 2.806145 2.156706 2.799566 3.403790 4.259202 13 H 2.728269 2.172296 3.509024 4.128705 5.169555 14 Cl 2.727973 1.867448 2.762623 3.280984 4.216142 15 H 1.097649 2.158464 2.788244 4.227198 4.863229 16 H 1.094041 2.178468 2.743767 4.202321 4.799334 17 H 1.093797 2.177337 3.482090 4.774831 5.624762 6 7 8 9 10 6 H 0.000000 7 H 1.773157 0.000000 8 H 3.084880 2.545733 0.000000 9 H 2.509210 3.079179 1.758041 0.000000 10 C 2.855352 3.432189 3.485700 2.823884 0.000000 11 H 2.324630 2.977448 3.822537 3.252525 1.092490 12 H 2.995268 4.008312 3.790101 2.618305 1.097941 13 H 3.892792 4.303385 4.305257 3.792773 1.093870 14 Cl 3.776237 2.863156 2.903393 3.725194 2.736976 15 H 4.481190 4.807556 3.086341 2.499034 2.781807 16 H 4.817241 4.469824 2.462386 3.003664 3.481326 17 H 5.062323 4.989416 3.697157 3.712394 2.759983 11 12 13 14 15 11 H 0.000000 12 H 1.776265 0.000000 13 H 1.771311 1.776124 0.000000 14 Cl 2.910722 3.728436 2.933194 0.000000 15 H 3.803897 2.615836 3.075140 3.722162 0.000000 16 H 4.331561 3.806920 3.738347 2.919941 1.776736 17 H 3.748119 3.158792 2.509996 2.897161 1.776255 16 17 16 H 0.000000 17 H 1.775242 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 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 1.303728 -1.204156 -0.787200 2 6 0 0.262538 -0.408316 0.001611 3 6 0 -1.107189 -0.467771 -0.698051 4 6 0 -2.259589 0.287270 -0.030516 5 1 0 -3.164219 0.204974 -0.642895 6 1 0 -2.496803 -0.115958 0.959789 7 1 0 -2.023577 1.349848 0.081407 8 1 0 -0.978521 -0.107341 -1.725584 9 1 0 -1.367389 -1.534147 -0.774945 10 6 0 0.215063 -0.854606 1.462998 11 1 0 -0.451196 -0.226145 2.058541 12 1 0 -0.147734 -1.889594 1.514513 13 1 0 1.211842 -0.818083 1.912051 14 17 0 0.838143 1.368186 -0.007377 15 1 0 1.022279 -2.265081 -0.794746 16 1 0 1.364896 -0.857180 -1.822958 17 1 0 2.294673 -1.114989 -0.332811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9885101 2.3492677 1.8883014 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2983603081 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.13D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199469/Gau-1665226.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23973603. 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. SCF Done: E(RB3LYP) = -657.371500870 A.U. after 1 cycles NFock= 1 Conv=0.77D-09 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 116 NBasis= 116 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 116 NOA= 29 NOB= 29 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 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=23988321. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.67D-15 1.85D-09 XBig12= 5.05D+01 3.43D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.67D-15 1.85D-09 XBig12= 3.65D+00 4.14D-01. 51 vectors produced by pass 2 Test12= 4.67D-15 1.85D-09 XBig12= 5.53D-02 3.03D-02. 51 vectors produced by pass 3 Test12= 4.67D-15 1.85D-09 XBig12= 9.02D-05 1.11D-03. 51 vectors produced by pass 4 Test12= 4.67D-15 1.85D-09 XBig12= 7.15D-08 3.14D-05. 15 vectors produced by pass 5 Test12= 4.67D-15 1.85D-09 XBig12= 5.91D-11 9.39D-07. 3 vectors produced by pass 6 Test12= 4.67D-15 1.85D-09 XBig12= 3.72D-14 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 273 with 54 vectors. Isotropic polarizability for W= 0.000000 63.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.51664 -10.25790 -10.19439 -10.18736 -10.18723 Alpha occ. eigenvalues -- -10.17724 -9.43308 -7.19649 -7.18750 -7.18744 Alpha occ. eigenvalues -- -0.86082 -0.76750 -0.73892 -0.70036 -0.63585 Alpha occ. eigenvalues -- -0.54387 -0.47227 -0.46325 -0.44223 -0.42744 Alpha occ. eigenvalues -- -0.40347 -0.39147 -0.37205 -0.36378 -0.34453 Alpha occ. eigenvalues -- -0.33925 -0.33673 -0.28512 -0.28400 Alpha virt. eigenvalues -- 0.02156 0.07787 0.12047 0.13493 0.14213 Alpha virt. eigenvalues -- 0.14598 0.15989 0.16611 0.17309 0.18210 Alpha virt. eigenvalues -- 0.20128 0.20848 0.21795 0.23059 0.23916 Alpha virt. eigenvalues -- 0.25585 0.39136 0.43858 0.47235 0.48178 Alpha virt. eigenvalues -- 0.49000 0.49892 0.53765 0.55437 0.55900 Alpha virt. eigenvalues -- 0.60038 0.61378 0.63798 0.69583 0.69993 Alpha virt. eigenvalues -- 0.72973 0.75893 0.76660 0.81335 0.86773 Alpha virt. eigenvalues -- 0.87921 0.89064 0.89462 0.89980 0.91049 Alpha virt. eigenvalues -- 0.91093 0.91635 0.93967 0.94798 0.95053 Alpha virt. eigenvalues -- 0.97096 0.97754 0.98872 1.01732 1.06155 Alpha virt. eigenvalues -- 1.08909 1.17327 1.33246 1.41004 1.41877 Alpha virt. eigenvalues -- 1.46415 1.55609 1.60722 1.68739 1.75241 Alpha virt. eigenvalues -- 1.84683 1.85892 1.90128 1.92120 1.93109 Alpha virt. eigenvalues -- 1.98704 2.00480 2.08473 2.10184 2.14669 Alpha virt. eigenvalues -- 2.22865 2.24224 2.28021 2.31845 2.34439 Alpha virt. eigenvalues -- 2.41054 2.46774 2.49254 2.63547 2.72239 Alpha virt. eigenvalues -- 2.73592 4.09815 4.23067 4.28000 4.30866 Alpha virt. eigenvalues -- 4.40675 4.57478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155809 0.364260 -0.055928 0.004421 -0.000118 0.000024 2 C 0.364260 4.989009 0.364591 -0.040633 0.004464 -0.006126 3 C -0.055928 0.364591 5.041963 0.374181 -0.027771 -0.033789 4 C 0.004421 -0.040633 0.374181 5.072391 0.371689 0.377132 5 H -0.000118 0.004464 -0.027771 0.371689 0.570747 -0.031056 6 H 0.000024 -0.006126 -0.033789 0.377132 -0.031056 0.571811 7 H 0.000146 -0.005701 -0.033683 0.380499 -0.028345 -0.030155 8 H -0.004771 -0.037661 0.374941 -0.036615 -0.003754 0.004817 9 H -0.003815 -0.034975 0.361402 -0.038211 -0.002506 -0.004196 10 C -0.059811 0.360365 -0.056148 -0.004752 0.000079 0.003407 11 H 0.005092 -0.028223 -0.005822 0.002468 -0.000050 0.002051 12 H -0.003178 -0.028858 -0.002929 -0.000341 -0.000026 0.000332 13 H -0.004864 -0.030593 0.005095 0.000093 -0.000001 -0.000067 14 Cl -0.069689 0.254800 -0.065417 -0.008778 0.000003 0.000107 15 H 0.357117 -0.028240 -0.003655 -0.000043 -0.000004 -0.000002 16 H 0.372836 -0.030807 -0.004432 0.000005 -0.000004 0.000003 17 H 0.371020 -0.029183 0.004919 -0.000147 0.000002 0.000001 7 8 9 10 11 12 1 C 0.000146 -0.004771 -0.003815 -0.059811 0.005092 -0.003178 2 C -0.005701 -0.037661 -0.034975 0.360365 -0.028223 -0.028858 3 C -0.033683 0.374941 0.361402 -0.056148 -0.005822 -0.002929 4 C 0.380499 -0.036615 -0.038211 -0.004752 0.002468 -0.000341 5 H -0.028345 -0.003754 -0.002506 0.000079 -0.000050 -0.000026 6 H -0.030155 0.004817 -0.004196 0.003407 0.002051 0.000332 7 H 0.533262 -0.003331 0.004825 -0.000667 0.000600 0.000025 8 H -0.003331 0.579023 -0.034427 0.005807 -0.000040 -0.000044 9 H 0.004825 -0.034427 0.605623 -0.004739 0.000073 0.002536 10 C -0.000667 0.005807 -0.004739 5.157988 0.373599 0.357827 11 H 0.000600 -0.000040 0.000073 0.373599 0.537490 -0.028452 12 H 0.000025 -0.000044 0.002536 0.357827 -0.028452 0.575623 13 H -0.000026 -0.000160 -0.000094 0.373307 -0.027258 -0.028710 14 Cl 0.010067 -0.001674 0.005612 -0.071209 -0.001385 0.005472 15 H -0.000006 -0.000052 0.003320 -0.003527 -0.000051 0.002213 16 H 0.000000 0.004907 -0.000091 0.005375 -0.000173 -0.000077 17 H 0.000003 -0.000052 -0.000040 -0.004258 -0.000045 -0.000009 13 14 15 16 17 1 C -0.004864 -0.069689 0.357117 0.372836 0.371020 2 C -0.030593 0.254800 -0.028240 -0.030807 -0.029183 3 C 0.005095 -0.065417 -0.003655 -0.004432 0.004919 4 C 0.000093 -0.008778 -0.000043 0.000005 -0.000147 5 H -0.000001 0.000003 -0.000004 -0.000004 0.000002 6 H -0.000067 0.000107 -0.000002 0.000003 0.000001 7 H -0.000026 0.010067 -0.000006 0.000000 0.000003 8 H -0.000160 -0.001674 -0.000052 0.004907 -0.000052 9 H -0.000094 0.005612 0.003320 -0.000091 -0.000040 10 C 0.373307 -0.071209 -0.003527 0.005375 -0.004258 11 H -0.027258 -0.001385 -0.000051 -0.000173 -0.000045 12 H -0.028710 0.005472 0.002213 -0.000077 -0.000009 13 H 0.546519 -0.000923 -0.000034 -0.000013 0.004174 14 Cl -0.000923 17.067601 0.005619 -0.001199 -0.000992 15 H -0.000034 0.005619 0.575566 -0.028467 -0.028375 16 H -0.000013 -0.001199 -0.028467 0.545255 -0.026979 17 H 0.004174 -0.000992 -0.028375 -0.026979 0.545773 Mulliken charges: 1 1 C -0.428552 2 C -0.036489 3 C -0.237519 4 C -0.453360 5 H 0.146651 6 H 0.145707 7 H 0.172487 8 H 0.153083 9 H 0.139703 10 C -0.432643 11 H 0.170125 12 H 0.148598 13 H 0.163557 14 Cl -0.128015 15 H 0.148620 16 H 0.163861 17 H 0.164187 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048116 2 C -0.036489 3 C 0.055267 4 C 0.011484 10 C 0.049636 14 Cl -0.128015 APT charges: 1 1 C -0.001019 2 C 0.506408 3 C 0.058375 4 C 0.056802 5 H -0.026791 6 H -0.020451 7 H 0.008831 8 H -0.033979 9 H -0.047430 10 C -0.011802 11 H 0.003826 12 H -0.016855 13 H -0.002330 14 Cl -0.447438 15 H -0.017224 16 H -0.002507 17 H -0.006417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027167 2 C 0.506408 3 C -0.023033 4 C 0.018391 10 C -0.027160 14 Cl -0.447438 Electronic spatial extent (au): = 802.6081 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8340 Y= -2.2476 Z= -0.0013 Tot= 2.3973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0556 YY= -47.2736 ZZ= -45.3777 XY= -1.5741 XZ= 0.2062 YZ= -0.0806 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1800 YY= -1.0380 ZZ= 0.8579 XY= -1.5741 XZ= 0.2062 YZ= -0.0806 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9345 YYY= 2.5919 ZZZ= -0.4957 XYY= -0.0596 XXY= -0.2060 XXZ= -0.1722 XZZ= 0.6746 YZZ= 0.9978 YYZ= 0.1613 XYZ= -0.0178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -498.6204 YYYY= -331.5311 ZZZZ= -230.8345 XXXY= 1.7387 XXXZ= 5.8096 YYYX= 7.6025 YYYZ= -0.0499 ZZZX= -1.1720 ZZZY= -0.0637 XXYY= -142.4106 XXZZ= -120.4237 YYZZ= -99.3276 XXYZ= -1.0077 YYXZ= -0.1968 ZZXY= 0.4502 N-N= 3.162983603081D+02 E-N=-2.181530463290D+03 KE= 6.539276695127D+02 Exact polarizability: 64.844 2.211 68.576 0.121 -0.130 57.184 Approx polarizability: 82.630 8.006 102.079 0.467 -0.416 78.002 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 --- -1.5312 0.0019 0.0032 0.0046 5.0298 10.7467 Low frequencies --- 109.4639 209.1464 239.7200 Diagonal vibrational polarizability: 2.7302671 5.9253764 1.0462710 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 -- 109.4626 209.1464 239.7198 Red. masses -- 1.8949 1.7540 1.3590 Frc consts -- 0.0134 0.0452 0.0460 IR Inten -- 0.3008 0.8943 0.1267 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.07 -0.01 0.04 -0.06 -0.00 -0.04 2 6 0.01 -0.03 0.01 0.02 -0.04 -0.00 -0.01 0.01 0.02 3 6 -0.01 -0.08 0.06 0.02 0.01 -0.01 -0.02 -0.02 0.03 4 6 0.05 0.16 -0.10 0.11 0.10 0.06 -0.07 -0.02 -0.07 5 1 -0.00 -0.06 0.01 0.19 0.58 -0.12 0.05 0.17 -0.27 6 1 0.14 0.53 0.07 -0.16 -0.19 -0.12 -0.32 -0.16 -0.19 7 1 0.07 0.20 -0.51 0.40 -0.01 0.47 0.00 -0.06 0.15 8 1 -0.01 -0.32 -0.02 0.04 0.04 0.01 0.01 -0.06 0.02 9 1 -0.09 -0.08 0.31 -0.06 0.03 -0.04 -0.00 -0.03 0.06 10 6 0.09 -0.06 0.01 -0.01 -0.05 -0.00 0.08 0.04 0.04 11 1 0.04 -0.14 0.04 -0.11 -0.13 -0.04 -0.19 -0.18 -0.03 12 1 0.19 -0.10 -0.00 0.10 -0.09 -0.04 0.47 -0.10 0.06 13 1 0.09 0.03 -0.01 -0.04 0.05 0.05 0.04 0.44 0.08 14 17 -0.07 -0.01 0.02 -0.09 -0.01 -0.04 0.03 -0.00 0.02 15 1 0.03 0.02 -0.09 0.09 -0.02 0.02 -0.19 0.04 -0.22 16 1 0.00 0.08 -0.02 0.12 -0.00 0.05 0.02 0.15 0.02 17 1 0.02 0.01 -0.04 0.04 0.01 0.10 -0.07 -0.19 0.01 4 5 6 A A A Frequencies -- 261.2109 292.8301 300.0984 Red. masses -- 1.1874 1.1588 2.2811 Frc consts -- 0.0477 0.0585 0.1210 IR Inten -- 0.1043 0.0557 0.8874 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.03 0.03 0.01 0.04 0.07 0.19 -0.03 2 6 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.03 0.01 0.03 3 6 -0.01 0.00 0.00 -0.02 0.04 -0.01 -0.07 -0.11 0.10 4 6 0.02 -0.01 0.06 -0.02 0.01 0.04 -0.06 0.01 -0.00 5 1 -0.06 -0.15 0.19 -0.07 -0.13 0.13 0.02 0.20 -0.15 6 1 0.17 0.08 0.14 0.11 0.09 0.09 -0.28 -0.03 -0.07 7 1 -0.05 0.02 -0.09 -0.10 0.04 -0.09 0.09 -0.04 0.12 8 1 -0.05 0.00 -0.00 -0.02 0.10 0.01 -0.13 -0.30 0.02 9 1 -0.01 0.00 0.01 -0.02 0.05 -0.06 -0.05 -0.13 0.31 10 6 -0.07 -0.02 -0.02 -0.04 -0.05 -0.03 -0.11 -0.04 0.01 11 1 -0.19 -0.11 -0.05 -0.37 -0.35 -0.08 -0.06 0.01 0.00 12 1 0.05 -0.06 -0.07 0.38 -0.20 -0.13 -0.26 0.00 -0.06 13 1 -0.11 0.08 0.07 -0.11 0.33 0.11 -0.13 -0.20 0.07 14 17 0.01 -0.00 -0.03 0.02 -0.00 -0.02 0.08 -0.03 -0.04 15 1 -0.19 0.09 -0.40 0.21 -0.04 0.31 0.32 0.13 -0.06 16 1 0.42 0.36 0.16 -0.14 -0.20 -0.04 -0.06 0.26 -0.01 17 1 -0.07 -0.33 0.35 0.06 0.28 -0.08 0.07 0.42 -0.07 7 8 9 A A A Frequencies -- 328.9088 367.5765 398.2398 Red. masses -- 2.5649 3.1070 2.4682 Frc consts -- 0.1635 0.2473 0.2306 IR Inten -- 0.8603 5.4129 0.6238 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.11 -0.09 -0.14 -0.01 -0.10 0.06 -0.12 2 6 -0.00 -0.02 -0.10 0.03 0.03 -0.02 0.05 -0.01 0.14 3 6 -0.02 -0.11 -0.05 0.02 -0.13 0.06 0.15 0.04 0.03 4 6 0.12 -0.02 0.06 0.07 -0.05 0.01 0.11 -0.03 -0.02 5 1 0.02 0.06 0.20 0.09 0.08 -0.04 0.11 -0.15 -0.01 6 1 0.22 0.03 0.10 -0.03 -0.05 -0.02 0.14 0.00 0.00 7 1 0.24 -0.04 0.02 0.19 -0.08 0.05 0.01 -0.01 -0.09 8 1 -0.12 -0.21 -0.10 -0.08 -0.37 -0.04 0.27 0.17 0.09 9 1 -0.02 -0.12 0.10 0.07 -0.16 0.33 0.15 0.05 -0.14 10 6 -0.11 0.22 -0.04 -0.10 -0.10 -0.07 -0.10 -0.03 0.15 11 1 -0.27 0.27 -0.28 -0.20 -0.21 -0.07 -0.23 -0.06 0.04 12 1 0.03 0.18 0.16 -0.09 -0.12 -0.29 -0.09 -0.04 0.08 13 1 -0.17 0.49 0.08 -0.16 -0.17 0.08 -0.18 -0.00 0.32 14 17 -0.00 -0.04 0.08 0.04 0.18 0.01 -0.03 -0.01 -0.05 15 1 0.07 -0.02 -0.05 -0.28 -0.09 0.13 -0.12 0.06 -0.22 16 1 -0.08 -0.04 -0.12 -0.11 -0.27 -0.05 -0.40 0.21 -0.09 17 1 0.04 0.07 -0.18 -0.04 -0.28 -0.09 0.03 -0.02 -0.40 10 11 12 A A A Frequencies -- 489.8456 546.6052 776.3752 Red. masses -- 2.7913 3.4716 1.9854 Frc consts -- 0.3946 0.6111 0.7051 IR Inten -- 0.6301 32.0965 5.8526 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.12 -0.11 -0.11 0.08 0.09 0.08 -0.03 -0.05 2 6 0.18 -0.02 -0.03 0.06 0.30 -0.01 0.07 0.12 0.01 3 6 0.05 0.10 0.17 0.10 0.03 0.07 -0.06 0.03 -0.15 4 6 -0.14 0.05 0.03 0.06 -0.03 -0.01 -0.06 0.04 -0.01 5 1 0.04 -0.15 -0.22 0.11 -0.06 -0.08 -0.25 0.09 0.26 6 1 -0.36 0.07 -0.02 -0.00 -0.09 -0.04 0.27 -0.24 -0.05 7 1 -0.37 0.10 0.00 -0.02 -0.02 0.06 -0.11 0.02 0.24 8 1 -0.04 0.06 0.15 -0.03 -0.22 -0.04 -0.11 -0.38 -0.30 9 1 0.02 0.10 0.20 0.25 -0.02 0.38 -0.07 -0.01 0.31 10 6 -0.06 0.03 -0.05 0.01 0.04 -0.15 -0.00 -0.03 0.16 11 1 -0.18 0.13 -0.28 -0.02 -0.13 -0.00 -0.01 -0.11 0.23 12 1 -0.17 0.07 -0.08 0.01 0.03 -0.47 0.01 -0.04 0.03 13 1 -0.18 -0.01 0.23 -0.01 -0.10 -0.09 -0.01 -0.09 0.20 14 17 -0.04 -0.01 0.01 -0.04 -0.13 0.00 -0.01 -0.01 -0.00 15 1 0.10 -0.11 -0.07 -0.36 0.15 0.27 -0.07 0.01 0.01 16 1 0.15 -0.15 -0.12 -0.05 -0.11 0.03 0.03 -0.10 -0.08 17 1 0.18 -0.17 -0.13 -0.08 -0.08 0.06 0.15 -0.16 -0.16 13 14 15 A A A Frequencies -- 804.9493 930.8709 953.1477 Red. masses -- 1.4145 2.0187 1.4919 Frc consts -- 0.5400 1.0306 0.7985 IR Inten -- 16.3280 4.5500 0.2250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 0.01 0.04 -0.05 -0.12 -0.05 0.11 -0.01 2 6 -0.07 -0.09 -0.02 -0.12 0.12 -0.08 0.06 -0.02 -0.09 3 6 0.07 0.10 0.02 -0.01 0.05 0.07 -0.00 0.00 -0.01 4 6 0.06 0.02 -0.02 0.08 -0.07 -0.00 0.01 0.00 0.01 5 1 0.10 -0.26 -0.05 0.23 -0.06 -0.22 0.06 -0.04 -0.06 6 1 0.15 -0.32 -0.13 -0.16 0.14 0.02 -0.07 0.02 0.00 7 1 -0.36 0.08 0.23 0.15 -0.06 -0.19 -0.04 0.01 -0.02 8 1 0.06 -0.36 -0.14 -0.24 0.14 0.07 -0.10 0.01 -0.02 9 1 -0.11 0.11 0.48 0.17 0.01 0.03 -0.03 0.01 -0.01 10 6 -0.02 -0.02 -0.02 -0.07 -0.02 0.12 0.04 -0.11 0.05 11 1 0.06 0.06 -0.01 0.08 -0.12 0.41 -0.03 0.22 -0.37 12 1 0.05 -0.03 0.18 0.10 -0.08 0.17 -0.11 -0.03 0.44 13 1 0.04 0.10 -0.18 0.07 0.04 -0.19 -0.08 0.09 0.30 14 17 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.14 -0.05 -0.06 0.16 -0.08 0.03 -0.29 0.17 0.34 16 1 0.01 0.07 0.04 0.38 -0.23 -0.16 0.21 -0.27 -0.12 17 1 -0.09 0.15 0.10 -0.10 0.08 0.18 -0.14 -0.04 0.21 16 17 18 A A A Frequencies -- 1024.0664 1024.8263 1088.2870 Red. masses -- 1.5094 1.3189 1.6075 Frc consts -- 0.9327 0.8161 1.1217 IR Inten -- 0.9390 4.2071 2.0203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.03 -0.07 -0.04 -0.06 0.09 0.05 -0.06 2 6 0.00 0.00 0.01 -0.02 0.01 0.00 -0.06 0.00 0.08 3 6 -0.12 0.02 0.04 0.09 0.00 0.02 -0.05 -0.01 0.12 4 6 0.09 -0.03 -0.06 -0.09 0.01 -0.02 0.01 -0.00 -0.10 5 1 0.09 -0.15 -0.04 -0.31 0.27 0.27 -0.20 0.05 0.21 6 1 0.16 -0.19 -0.11 0.18 0.04 0.06 0.37 -0.22 -0.09 7 1 -0.05 -0.01 0.03 0.20 -0.06 0.05 0.08 -0.04 0.14 8 1 -0.01 0.08 0.08 0.29 -0.08 0.02 0.36 0.09 0.21 9 1 -0.35 0.08 -0.05 0.37 -0.07 0.04 -0.17 0.04 -0.08 10 6 0.09 0.06 0.03 0.02 -0.01 -0.00 -0.04 -0.00 -0.06 11 1 -0.18 -0.09 -0.11 -0.04 0.03 -0.11 0.05 0.05 -0.00 12 1 -0.13 0.11 -0.42 -0.05 0.02 -0.02 0.03 -0.02 0.09 13 1 -0.10 -0.24 0.48 -0.04 -0.02 0.14 0.02 0.11 -0.21 14 17 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.18 -0.08 -0.02 0.27 -0.12 -0.03 -0.26 0.13 0.22 16 1 0.17 -0.01 -0.02 0.26 -0.02 -0.03 0.14 -0.29 -0.17 17 1 -0.15 0.18 0.18 -0.25 0.27 0.28 0.10 -0.26 -0.04 19 20 21 A A A Frequencies -- 1091.2038 1184.3549 1227.4425 Red. masses -- 1.8001 1.9323 2.4723 Frc consts -- 1.2629 1.5970 2.1946 IR Inten -- 3.8318 42.1177 10.2539 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.06 -0.03 -0.09 0.01 -0.08 0.01 0.04 2 6 0.04 0.02 0.03 0.02 0.19 0.04 0.23 -0.05 -0.18 3 6 -0.10 0.15 0.05 -0.04 -0.12 0.01 -0.01 -0.04 0.10 4 6 0.03 -0.12 -0.08 0.04 0.08 -0.00 -0.02 0.02 -0.09 5 1 -0.09 0.21 0.06 0.06 -0.18 0.00 -0.19 0.04 0.16 6 1 0.17 0.06 0.02 0.03 -0.18 -0.11 0.29 -0.15 -0.08 7 1 0.43 -0.19 -0.16 -0.31 0.13 0.16 0.03 -0.02 0.16 8 1 -0.33 0.02 -0.03 0.10 0.15 0.12 -0.22 0.20 0.15 9 1 0.13 0.08 0.25 -0.09 -0.08 -0.27 -0.16 0.02 -0.16 10 6 0.01 -0.07 -0.05 -0.01 -0.10 -0.04 -0.11 0.03 0.06 11 1 0.04 0.18 -0.28 0.10 0.21 -0.23 0.11 -0.12 0.44 12 1 -0.04 -0.03 0.29 -0.04 -0.05 0.41 0.22 -0.09 0.04 13 1 -0.02 0.14 0.03 -0.02 0.23 -0.03 0.06 -0.04 -0.28 14 17 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.10 -0.06 -0.17 0.29 -0.16 -0.21 0.01 -0.00 0.00 16 1 -0.20 0.21 0.13 0.02 0.18 0.09 -0.09 0.18 0.10 17 1 0.10 0.02 -0.14 -0.02 0.18 -0.04 -0.14 0.21 0.12 22 23 24 A A A Frequencies -- 1265.6104 1334.3453 1396.1936 Red. masses -- 2.3968 1.2331 1.4590 Frc consts -- 2.2619 1.2936 1.6758 IR Inten -- 7.8761 6.0868 0.4562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.10 -0.00 0.02 -0.02 -0.01 0.01 0.01 2 6 0.18 -0.02 0.23 0.01 -0.06 0.08 0.07 -0.02 -0.04 3 6 -0.04 0.02 -0.10 -0.04 -0.02 -0.00 -0.17 0.04 -0.01 4 6 0.01 -0.05 0.04 0.03 0.07 -0.03 0.01 0.02 0.05 5 1 0.07 0.05 -0.07 -0.00 -0.13 0.05 0.17 -0.13 -0.16 6 1 -0.19 0.13 0.07 0.07 -0.17 -0.12 -0.03 -0.14 -0.03 7 1 0.03 -0.03 -0.15 -0.16 0.09 0.13 0.06 0.02 -0.17 8 1 -0.05 -0.10 -0.13 -0.54 0.16 -0.00 0.69 -0.17 0.02 9 1 -0.39 0.09 0.09 0.68 -0.20 -0.03 0.48 -0.12 0.03 10 6 -0.08 0.01 -0.06 0.00 0.02 -0.01 -0.03 0.01 -0.02 11 1 0.12 0.09 0.06 -0.03 0.01 -0.04 0.07 -0.05 0.15 12 1 0.15 -0.06 -0.02 0.01 0.01 -0.08 0.11 -0.03 0.12 13 1 0.07 0.12 -0.38 0.02 -0.02 -0.06 -0.05 -0.08 0.06 14 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 0.17 -0.05 0.21 0.03 0.00 0.09 0.01 0.00 0.00 16 1 0.35 -0.09 -0.09 0.04 -0.06 -0.04 0.01 0.01 0.02 17 1 -0.24 0.12 0.28 -0.03 -0.08 0.07 0.01 -0.01 -0.03 25 26 27 A A A Frequencies -- 1431.1774 1442.4234 1449.5382 Red. masses -- 1.2684 1.2476 1.2272 Frc consts -- 1.5308 1.5294 1.5192 IR Inten -- 7.5999 5.1412 5.1445 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.06 -0.01 0.01 0.00 -0.06 0.06 0.04 2 6 -0.02 0.00 0.03 -0.01 0.01 0.02 -0.00 -0.01 0.01 3 6 0.02 -0.01 -0.01 0.04 -0.01 -0.00 0.03 -0.01 -0.01 4 6 -0.01 0.01 0.00 -0.11 0.07 0.05 -0.00 -0.01 -0.01 5 1 0.03 -0.02 -0.05 0.23 -0.34 -0.37 -0.02 0.04 0.01 6 1 0.05 -0.02 0.01 0.41 -0.35 -0.01 0.02 0.05 0.02 7 1 0.03 -0.00 -0.00 0.55 -0.07 -0.16 -0.03 -0.01 0.04 8 1 -0.09 0.04 -0.01 -0.14 0.01 -0.02 -0.11 0.09 0.02 9 1 -0.03 0.00 0.02 -0.11 0.02 -0.03 -0.08 0.02 0.06 10 6 0.01 0.03 -0.10 0.00 -0.01 0.00 0.00 0.04 -0.09 11 1 0.06 -0.25 0.27 0.03 0.04 -0.02 0.05 -0.25 0.28 12 1 0.01 0.04 0.40 -0.02 -0.00 -0.06 0.07 0.03 0.42 13 1 -0.16 -0.13 0.31 -0.00 0.06 0.00 -0.16 -0.20 0.30 14 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 -0.33 0.06 0.27 0.06 -0.02 -0.02 0.36 -0.07 -0.20 16 1 -0.26 0.31 0.05 0.04 -0.04 -0.01 0.23 -0.29 -0.06 17 1 -0.13 0.24 0.30 0.01 -0.04 -0.02 0.10 -0.28 -0.23 28 29 30 A A A Frequencies -- 1499.9476 1511.9944 1516.5909 Red. masses -- 1.0668 1.0535 1.0522 Frc consts -- 1.4141 1.4190 1.4258 IR Inten -- 0.0799 0.3950 3.5339 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.03 -0.01 -0.01 0.01 0.03 -0.02 2 6 -0.01 0.00 0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.02 3 6 0.01 -0.03 -0.05 -0.00 -0.02 -0.03 -0.01 -0.02 -0.02 4 6 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 5 1 -0.04 0.01 0.05 -0.07 -0.12 0.12 0.03 0.13 -0.07 6 1 -0.05 -0.11 -0.06 -0.14 -0.09 -0.07 0.08 0.00 0.03 7 1 0.02 0.01 -0.12 0.12 -0.01 -0.05 -0.10 0.02 -0.04 8 1 0.07 0.48 0.15 0.11 0.32 0.11 0.08 0.23 0.08 9 1 -0.04 -0.05 0.50 -0.04 -0.03 0.36 -0.01 -0.03 0.24 10 6 -0.02 0.01 0.01 0.03 0.01 0.02 0.00 -0.03 -0.00 11 1 0.03 0.18 -0.13 -0.30 -0.29 -0.04 0.21 0.02 0.19 12 1 0.32 -0.11 -0.01 -0.32 0.13 0.13 -0.22 0.05 -0.18 13 1 -0.01 -0.26 0.02 0.13 0.04 -0.24 -0.07 0.40 0.12 14 17 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.17 0.05 -0.28 0.08 -0.03 0.31 0.28 -0.05 0.02 16 1 -0.08 -0.22 -0.07 0.19 0.28 0.10 -0.39 -0.04 -0.06 17 1 -0.03 0.22 0.07 0.07 -0.10 -0.17 -0.12 -0.35 0.33 31 32 33 A A A Frequencies -- 1524.2572 1530.5940 1537.1396 Red. masses -- 1.0547 1.0421 1.0526 Frc consts -- 1.4438 1.4385 1.4653 IR Inten -- 3.2991 9.1157 8.4314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.02 -0.02 0.01 -0.01 -0.01 0.00 2 6 -0.03 0.01 -0.02 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 3 6 0.01 -0.01 0.01 -0.00 -0.02 -0.01 -0.02 -0.00 -0.03 4 6 -0.00 -0.01 0.00 -0.02 -0.03 0.02 -0.01 -0.00 -0.05 5 1 0.02 0.10 -0.04 0.16 0.43 -0.31 0.06 -0.37 -0.08 6 1 0.07 -0.01 0.01 0.41 0.02 0.12 0.02 0.46 0.17 7 1 -0.06 0.01 -0.05 -0.34 0.07 -0.10 0.17 -0.11 0.61 8 1 -0.00 0.02 0.01 -0.02 0.14 0.05 0.08 0.12 0.03 9 1 -0.03 0.01 0.01 0.05 -0.04 0.11 0.04 -0.03 0.16 10 6 -0.03 0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 11 1 0.07 0.27 -0.17 0.09 0.02 0.07 0.18 0.12 0.07 12 1 0.43 -0.15 -0.03 -0.07 0.02 -0.09 0.06 -0.04 -0.13 13 1 -0.03 -0.34 0.08 -0.03 0.15 0.06 -0.07 0.10 0.12 14 17 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 1 0.26 -0.08 0.43 -0.17 0.03 0.09 -0.05 0.01 0.08 16 1 -0.02 0.35 0.10 0.32 0.11 0.06 0.13 0.08 0.04 17 1 0.03 -0.36 -0.02 0.10 0.20 -0.28 0.04 0.06 -0.11 34 35 36 A A A Frequencies -- 1543.0541 3025.5513 3047.4486 Red. masses -- 1.0501 1.0661 1.0409 Frc consts -- 1.4732 5.7501 5.6955 IR Inten -- 0.8720 19.3014 9.9253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.00 0.01 0.00 0.01 -0.03 -0.01 2 6 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.02 0.01 0.01 -0.01 -0.06 -0.03 -0.00 -0.00 -0.00 4 6 0.02 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 5 1 -0.17 -0.09 0.29 -0.05 -0.01 -0.04 0.02 0.00 0.01 6 1 -0.32 -0.25 -0.18 -0.00 -0.01 0.02 0.01 0.02 -0.04 7 1 0.12 0.02 -0.24 -0.01 -0.04 -0.00 -0.01 -0.02 -0.00 8 1 -0.06 0.00 -0.00 -0.04 -0.13 0.31 -0.00 -0.01 0.01 9 1 -0.02 0.02 0.00 0.22 0.89 0.05 0.01 0.03 0.00 10 6 -0.01 -0.03 -0.02 0.00 0.01 -0.00 0.01 0.03 -0.02 11 1 0.37 0.17 0.22 -0.02 0.02 0.01 -0.15 0.15 0.13 12 1 0.03 -0.04 -0.21 -0.03 -0.08 0.00 -0.19 -0.53 0.02 13 1 -0.16 0.28 0.29 0.03 0.00 0.01 0.27 0.02 0.11 14 17 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.08 0.01 0.11 -0.03 -0.11 0.00 0.15 0.55 -0.00 16 1 0.23 0.11 0.06 0.00 0.02 -0.05 -0.01 -0.11 0.30 17 1 0.08 0.08 -0.21 0.04 0.01 0.02 -0.28 -0.03 -0.13 37 38 39 A A A Frequencies -- 3054.0591 3059.4760 3080.5786 Red. masses -- 1.0412 1.0367 1.0957 Frc consts -- 5.7216 5.7174 6.1266 IR Inten -- 33.9140 20.4429 10.6705 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.05 -0.07 4 6 0.01 -0.00 -0.00 0.04 -0.02 -0.02 0.00 -0.01 0.02 5 1 -0.09 -0.01 -0.07 -0.49 -0.05 -0.34 -0.12 -0.02 -0.08 6 1 -0.02 -0.05 0.11 -0.12 -0.23 0.55 0.03 0.06 -0.13 7 1 0.02 0.06 0.01 0.12 0.47 0.04 0.03 0.11 0.02 8 1 -0.00 -0.02 0.05 0.01 0.02 -0.06 -0.11 -0.30 0.85 9 1 0.04 0.14 0.01 -0.01 -0.03 -0.00 -0.08 -0.31 -0.03 10 6 -0.01 -0.03 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 11 1 0.17 -0.16 -0.14 -0.02 0.02 0.02 -0.01 0.01 0.01 12 1 0.19 0.54 -0.02 -0.05 -0.13 0.01 0.01 0.02 0.00 13 1 -0.28 -0.02 -0.12 0.06 0.00 0.03 0.02 -0.00 0.01 14 17 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 0.14 0.49 -0.00 -0.02 -0.06 -0.00 0.01 0.04 0.00 16 1 -0.02 -0.10 0.29 0.00 0.01 -0.03 0.00 0.02 -0.06 17 1 -0.27 -0.03 -0.13 0.03 0.00 0.01 0.01 -0.00 0.01 40 41 42 A A A Frequencies -- 3119.2729 3121.0679 3125.2530 Red. masses -- 1.0974 1.1002 1.0955 Frc consts -- 6.2912 6.3144 6.3040 IR Inten -- 6.2053 35.6597 27.7062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.02 0.03 0.03 -0.01 -0.02 -0.03 0.02 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 4 6 -0.02 0.01 -0.04 -0.04 0.00 -0.07 -0.00 0.00 -0.01 5 1 0.29 0.03 0.19 0.52 0.05 0.35 0.08 0.01 0.05 6 1 -0.07 -0.12 0.29 -0.12 -0.21 0.48 -0.02 -0.05 0.11 7 1 -0.00 0.02 -0.01 0.02 0.12 -0.00 0.00 0.01 -0.00 8 1 -0.01 -0.02 0.06 -0.02 -0.06 0.17 0.00 0.01 -0.02 9 1 0.00 0.00 -0.00 -0.01 -0.04 -0.00 0.01 0.03 0.00 10 6 0.02 0.03 0.02 -0.01 -0.00 -0.00 -0.04 -0.05 -0.04 11 1 0.14 -0.12 -0.11 0.01 -0.02 -0.01 -0.22 0.19 0.18 12 1 -0.08 -0.23 0.01 0.01 0.03 -0.00 0.15 0.45 -0.02 13 1 -0.29 -0.01 -0.13 0.12 0.01 0.05 0.60 0.01 0.26 14 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.12 0.43 0.00 -0.08 -0.29 -0.00 0.07 0.26 0.00 16 1 0.01 0.13 -0.41 -0.01 -0.08 0.25 0.01 0.09 -0.29 17 1 0.37 0.03 0.18 -0.26 -0.02 -0.13 0.16 0.01 0.08 43 44 45 A A A Frequencies -- 3137.9074 3144.6831 3153.8134 Red. masses -- 1.1024 1.1039 1.1024 Frc consts -- 6.3953 6.4316 6.4601 IR Inten -- 22.6925 21.0960 17.6981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.05 0.01 -0.08 -0.01 -0.00 -0.01 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.04 -0.08 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 5 1 0.22 0.01 0.16 0.01 0.00 0.01 -0.02 -0.00 -0.01 6 1 0.08 0.14 -0.37 -0.01 -0.02 0.05 0.02 0.04 -0.11 7 1 0.19 0.82 0.09 -0.01 -0.03 -0.00 0.02 0.07 0.01 8 1 0.01 0.03 -0.09 -0.00 -0.01 0.04 0.00 0.01 -0.02 9 1 0.02 0.10 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 10 6 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.08 0.04 0.02 11 1 -0.05 0.05 0.05 -0.06 0.06 0.05 0.51 -0.48 -0.45 12 1 0.01 0.02 -0.00 0.02 0.04 -0.00 -0.05 -0.08 0.01 13 1 -0.06 -0.00 -0.03 0.02 -0.00 0.01 0.47 0.03 0.21 14 17 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.01 0.03 -0.00 -0.00 0.02 -0.01 0.00 0.01 -0.00 16 1 -0.00 -0.00 0.00 -0.04 -0.22 0.63 -0.00 -0.01 0.04 17 1 0.04 0.00 0.02 0.65 0.07 0.30 0.07 0.01 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 106.05493 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 603.893290 768.214371 955.748475 X 0.983656 -0.179912 -0.007289 Y 0.179932 0.983677 0.002151 Z 0.006783 -0.003428 0.999971 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14343 0.11275 0.09062 Rotational constants (GHZ): 2.98851 2.34927 1.88830 Zero-point vibrational energy 398961.4 (Joules/Mol) 95.35407 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.49 300.91 344.90 375.82 421.32 (Kelvin) 431.77 473.23 528.86 572.98 704.78 786.44 1117.03 1158.14 1339.32 1371.37 1473.40 1474.50 1565.80 1570.00 1704.02 1766.02 1820.93 1919.83 2008.81 2059.15 2075.33 2085.56 2158.09 2175.42 2182.04 2193.07 2202.18 2211.60 2220.11 4353.09 4384.60 4394.11 4401.90 4432.27 4487.94 4490.52 4496.54 4514.75 4524.50 4537.63 Zero-point correction= 0.151956 (Hartree/Particle) Thermal correction to Energy= 0.159822 Thermal correction to Enthalpy= 0.160766 Thermal correction to Gibbs Free Energy= 0.120408 Sum of electronic and zero-point Energies= -657.219544 Sum of electronic and thermal Energies= -657.211679 Sum of electronic and thermal Enthalpies= -657.210734 Sum of electronic and thermal Free Energies= -657.251093 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.290 28.737 84.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.893 Rotational 0.889 2.981 27.585 Vibrational 98.513 22.776 17.463 Vibration 1 0.606 1.942 3.278 Vibration 2 0.642 1.827 2.051 Vibration 3 0.657 1.780 1.805 Vibration 4 0.669 1.744 1.654 Vibration 5 0.688 1.687 1.458 Vibration 6 0.693 1.673 1.416 Vibration 7 0.712 1.618 1.265 Vibration 8 0.740 1.539 1.090 Vibration 9 0.765 1.474 0.969 Vibration 10 0.846 1.273 0.684 Vibration 11 0.902 1.147 0.551 Q Log10(Q) Ln(Q) Total Bot 0.413306D-55 -55.383729 -127.525748 Total V=0 0.324561D+15 14.511297 33.413496 Vib (Bot) 0.403908D-68 -68.393718 -157.482355 Vib (Bot) 1 0.187128D+01 0.272138 0.626621 Vib (Bot) 2 0.949975D+00 -0.022288 -0.051320 Vib (Bot) 3 0.818062D+00 -0.087214 -0.200817 Vib (Bot) 4 0.743137D+00 -0.128931 -0.296874 Vib (Bot) 5 0.652040D+00 -0.185726 -0.427650 Vib (Bot) 6 0.633679D+00 -0.198131 -0.456213 Vib (Bot) 7 0.568459D+00 -0.245301 -0.564826 Vib (Bot) 8 0.496113D+00 -0.304420 -0.700953 Vib (Bot) 9 0.448136D+00 -0.348591 -0.802659 Vib (Bot) 10 0.338531D+00 -0.470401 -1.083139 Vib (Bot) 11 0.288038D+00 -0.540550 -1.244662 Vib (V=0) 0.317182D+02 1.501308 3.456889 Vib (V=0) 1 0.243692D+01 0.386842 0.890737 Vib (V=0) 2 0.157352D+01 0.196873 0.453317 Vib (V=0) 3 0.145876D+01 0.163985 0.377588 Vib (V=0) 4 0.139569D+01 0.144788 0.333386 Vib (V=0) 5 0.132168D+01 0.121126 0.278903 Vib (V=0) 6 0.130719D+01 0.116337 0.267876 Vib (V=0) 7 0.125706D+01 0.099357 0.228779 Vib (V=0) 8 0.120436D+01 0.080758 0.185951 Vib (V=0) 9 0.117144D+01 0.068718 0.158230 Vib (V=0) 10 0.110382D+01 0.042900 0.098780 Vib (V=0) 11 0.107703D+01 0.032229 0.074209 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429289D+08 7.632750 17.575057 Rotational 0.238363D+06 5.377239 12.381550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001552 0.000005968 -0.000000908 2 6 -0.000007405 -0.000020834 0.000005374 3 6 -0.000007533 0.000007218 -0.000014914 4 6 -0.000002073 0.000000700 0.000013855 5 1 -0.000004886 -0.000001124 -0.000002778 6 1 0.000000598 -0.000004303 -0.000001704 7 1 0.000001172 0.000002045 0.000004759 8 1 -0.000008334 0.000005145 -0.000001623 9 1 -0.000000929 -0.000000780 -0.000002516 10 6 0.000009784 -0.000004674 -0.000005557 11 1 -0.000002235 0.000003259 0.000001491 12 1 -0.000000500 -0.000001059 0.000001740 13 1 0.000006499 -0.000002988 0.000001217 14 17 0.000012122 0.000013811 -0.000000964 15 1 0.000000638 -0.000002953 0.000001562 16 1 -0.000001417 0.000001934 -0.000001648 17 1 0.000002947 -0.000001365 0.000002615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020834 RMS 0.000006060 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022618 RMS 0.000004664 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 --- 0.00208 0.00268 0.00381 0.00480 0.03366 Eigenvalues --- 0.03797 0.04023 0.04604 0.04674 0.04742 Eigenvalues --- 0.04788 0.04826 0.04892 0.07070 0.07223 Eigenvalues --- 0.07840 0.10994 0.12580 0.12667 0.13013 Eigenvalues --- 0.13654 0.13946 0.14719 0.14817 0.15108 Eigenvalues --- 0.16444 0.17444 0.18928 0.19193 0.22686 Eigenvalues --- 0.28015 0.28645 0.30425 0.32430 0.32755 Eigenvalues --- 0.33508 0.33685 0.33793 0.34044 0.34186 Eigenvalues --- 0.34326 0.34567 0.34954 0.34996 0.35307 Angle between quadratic step and forces= 60.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89052 -0.00000 0.00000 0.00000 0.00000 2.89052 R2 2.07426 -0.00000 0.00000 -0.00001 -0.00001 2.07425 R3 2.06744 -0.00000 0.00000 -0.00000 -0.00000 2.06744 R4 2.06698 -0.00000 0.00000 -0.00001 -0.00001 2.06697 R5 2.90871 -0.00002 0.00000 -0.00005 -0.00005 2.90866 R6 2.88892 -0.00001 0.00000 -0.00002 -0.00002 2.88890 R7 3.52897 -0.00002 0.00000 -0.00016 -0.00016 3.52880 R8 2.89302 0.00001 0.00000 0.00005 0.00005 2.89307 R9 2.07207 -0.00001 0.00000 -0.00002 -0.00002 2.07205 R10 2.07936 -0.00000 0.00000 -0.00000 -0.00000 2.07936 R11 2.07021 -0.00001 0.00000 -0.00002 -0.00002 2.07019 R12 2.06972 -0.00000 0.00000 -0.00001 -0.00001 2.06970 R13 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 R14 2.06451 0.00000 0.00000 0.00001 0.00001 2.06451 R15 2.07481 -0.00000 0.00000 -0.00001 -0.00001 2.07480 R16 2.06711 -0.00001 0.00000 -0.00002 -0.00002 2.06710 A1 1.90911 -0.00000 0.00000 -0.00001 -0.00001 1.90910 A2 1.94043 0.00000 0.00000 0.00002 0.00002 1.94045 A3 1.93911 -0.00000 0.00000 -0.00001 -0.00001 1.93909 A4 1.89059 -0.00000 0.00000 -0.00001 -0.00001 1.89058 A5 1.89015 0.00000 0.00000 0.00002 0.00002 1.89017 A6 1.89313 -0.00000 0.00000 -0.00001 -0.00001 1.89312 A7 1.92968 0.00000 0.00000 -0.00001 -0.00001 1.92967 A8 1.94145 -0.00000 0.00000 -0.00004 -0.00004 1.94141 A9 1.85736 0.00000 0.00000 0.00007 0.00007 1.85743 A10 1.97753 -0.00000 0.00000 -0.00006 -0.00006 1.97747 A11 1.88478 -0.00000 0.00000 0.00000 0.00000 1.88478 A12 1.86699 0.00000 0.00000 0.00005 0.00005 1.86705 A13 2.04048 -0.00000 0.00000 -0.00001 -0.00001 2.04047 A14 1.88478 -0.00000 0.00000 -0.00005 -0.00005 1.88473 A15 1.85420 0.00000 0.00000 0.00002 0.00002 1.85423 A16 1.91222 0.00001 0.00000 0.00002 0.00002 1.91223 A17 1.90756 0.00000 0.00000 0.00002 0.00002 1.90758 A18 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A19 1.91857 -0.00000 0.00000 -0.00003 -0.00003 1.91854 A20 1.95596 -0.00000 0.00000 -0.00001 -0.00001 1.95595 A21 1.94032 0.00001 0.00000 0.00005 0.00005 1.94037 A22 1.87436 0.00000 0.00000 0.00001 0.00001 1.87438 A23 1.88414 -0.00000 0.00000 -0.00001 -0.00001 1.88412 A24 1.88783 -0.00000 0.00000 -0.00001 -0.00001 1.88782 A25 1.95207 0.00001 0.00000 0.00004 0.00004 1.95212 A26 1.90742 0.00000 0.00000 0.00001 0.00001 1.90743 A27 1.93305 -0.00001 0.00000 -0.00002 -0.00002 1.93303 A28 1.89144 -0.00000 0.00000 -0.00002 -0.00002 1.89142 A29 1.88887 -0.00000 0.00000 -0.00001 -0.00001 1.88885 A30 1.88948 0.00000 0.00000 0.00000 0.00000 1.88949 D1 -1.11949 0.00000 0.00000 0.00010 0.00010 -1.11940 D2 1.09368 -0.00000 0.00000 -0.00002 -0.00002 1.09366 D3 3.12117 0.00000 0.00000 0.00006 0.00006 3.12123 D4 0.96766 0.00000 0.00000 0.00009 0.00009 0.96775 D5 -3.10236 -0.00000 0.00000 -0.00002 -0.00002 -3.10238 D6 -1.07487 0.00000 0.00000 0.00006 0.00006 -1.07481 D7 3.07791 0.00000 0.00000 0.00009 0.00009 3.07800 D8 -0.99210 -0.00000 0.00000 -0.00003 -0.00003 -0.99214 D9 1.03539 0.00000 0.00000 0.00005 0.00005 1.03544 D10 -3.13854 -0.00000 0.00000 -0.00002 -0.00002 -3.13856 D11 -0.97383 -0.00000 0.00000 -0.00005 -0.00005 -0.97387 D12 1.01078 -0.00000 0.00000 -0.00006 -0.00006 1.01073 D13 0.95165 0.00000 0.00000 0.00009 0.00009 0.95174 D14 3.11636 0.00000 0.00000 0.00006 0.00006 3.11642 D15 -1.18222 -0.00000 0.00000 0.00006 0.00006 -1.18216 D16 -1.11300 0.00000 0.00000 0.00005 0.00005 -1.11295 D17 1.05171 0.00000 0.00000 0.00003 0.00003 1.05174 D18 3.03631 0.00000 0.00000 0.00002 0.00002 3.03634 D19 3.04074 0.00000 0.00000 0.00001 0.00001 3.04075 D20 -1.14800 0.00000 0.00000 0.00002 0.00002 -1.14798 D21 0.93215 0.00000 0.00000 0.00001 0.00001 0.93216 D22 -1.05576 0.00000 0.00000 -0.00009 -0.00009 -1.05584 D23 1.03869 0.00000 0.00000 -0.00008 -0.00008 1.03862 D24 3.11884 0.00000 0.00000 -0.00008 -0.00008 3.11876 D25 1.01917 -0.00000 0.00000 -0.00008 -0.00008 1.01909 D26 3.11362 -0.00000 0.00000 -0.00007 -0.00007 3.11355 D27 -1.08942 -0.00000 0.00000 -0.00008 -0.00008 -1.08950 D28 3.09921 -0.00000 0.00000 -0.00013 -0.00013 3.09908 D29 -1.10101 -0.00000 0.00000 -0.00014 -0.00014 -1.10115 D30 1.01402 -0.00000 0.00000 -0.00013 -0.00013 1.01390 D31 0.94853 0.00000 0.00000 -0.00007 -0.00007 0.94846 D32 3.03149 0.00000 0.00000 -0.00008 -0.00008 3.03141 D33 -1.13666 0.00000 0.00000 -0.00007 -0.00007 -1.13673 D34 -1.07805 -0.00000 0.00000 -0.00010 -0.00010 -1.07814 D35 1.00491 -0.00000 0.00000 -0.00010 -0.00010 1.00481 D36 3.11995 -0.00000 0.00000 -0.00009 -0.00009 3.11986 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-5.311262D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5296 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,16) 1.094 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5392 -DE/DX = 0.0 ! ! R6 R(2,10) 1.5288 -DE/DX = 0.0 ! ! R7 R(2,14) 1.8674 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5309 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0965 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1004 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0955 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0952 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0942 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0925 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0979 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.3838 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1784 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.1027 -DE/DX = 0.0 ! ! A4 A(15,1,16) 108.3226 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.2974 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.4686 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5625 -DE/DX = 0.0 ! ! A8 A(1,2,10) 111.2369 -DE/DX = 0.0 ! ! A9 A(1,2,14) 106.4191 -DE/DX = 0.0 ! ! A10 A(3,2,10) 113.3042 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.9897 -DE/DX = 0.0 ! ! A12 A(10,2,14) 106.9709 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.911 -DE/DX = 0.0 ! ! A14 A(2,3,8) 107.9898 -DE/DX = 0.0 ! ! A15 A(2,3,9) 106.2381 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.5619 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.2951 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.3094 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9259 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0685 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1724 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.393 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.953 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.1646 -DE/DX = 0.0 ! ! A25 A(2,10,11) 111.8456 -DE/DX = 0.0 ! ! A26 A(2,10,12) 109.2873 -DE/DX = 0.0 ! ! A27 A(2,10,13) 110.7556 -DE/DX = 0.0 ! ! A28 A(11,10,12) 108.3716 -DE/DX = 0.0 ! ! A29 A(11,10,13) 108.2241 -DE/DX = 0.0 ! ! A30 A(12,10,13) 108.2593 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -64.1422 -DE/DX = 0.0 ! ! D2 D(15,1,2,10) 62.663 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 178.8296 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 55.4426 -DE/DX = 0.0 ! ! D5 D(16,1,2,10) -177.7522 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) -61.5856 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 176.3514 -DE/DX = 0.0 ! ! D8 D(17,1,2,10) -56.8433 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) 59.3232 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -55.7962 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 57.9135 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 54.5256 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 178.5543 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -67.7361 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -63.7703 -DE/DX = 0.0 ! ! D17 D(14,2,3,8) 60.2583 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) 173.9679 -DE/DX = 0.0 ! ! D19 D(1,2,10,11) 174.2215 -DE/DX = 0.0 ! ! D20 D(1,2,10,12) -65.7754 -DE/DX = 0.0 ! ! D21 D(1,2,10,13) 53.4081 -DE/DX = 0.0 ! ! D22 D(3,2,10,11) -60.4904 -DE/DX = 0.0 ! ! D23 D(3,2,10,12) 59.5127 -DE/DX = 0.0 ! ! D24 D(3,2,10,13) 178.6962 -DE/DX = 0.0 ! ! D25 D(14,2,10,11) 58.3943 -DE/DX = 0.0 ! ! D26 D(14,2,10,12) 178.3974 -DE/DX = 0.0 ! ! D27 D(14,2,10,13) -62.4191 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 177.5718 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -63.0835 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 58.0993 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 54.3468 -DE/DX = 0.0 ! ! D32 D(8,3,4,6) 173.6915 -DE/DX = 0.0 ! ! D33 D(8,3,4,7) -65.1257 -DE/DX = 0.0 ! ! D34 D(9,3,4,5) -61.7677 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) 57.5771 -DE/DX = 0.0 ! ! D36 D(9,3,4,7) 178.7599 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.943178D+00 0.239732D+01 0.799660D+01 x 0.462472D+00 0.117549D+01 0.392100D+01 y 0.778830D+00 0.197959D+01 0.660320D+01 z -0.262921D+00 -0.668279D+00 -0.222914D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.635346D+02 0.941485D+01 0.104754D+02 aniso 0.107675D+02 0.159558D+01 0.177532D+01 xx 0.626461D+02 0.928319D+01 0.103289D+02 yx 0.490004D+01 0.726111D+00 0.807908D+00 yy 0.656968D+02 0.973526D+01 0.108319D+02 zx 0.161090D+01 0.238710D+00 0.265601D+00 zy -0.291502D+01 -0.431961D+00 -0.480622D+00 zz 0.622608D+02 0.922610D+01 0.102654D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01386071 0.01030502 0.00749897 6 1.41059177 -2.41389749 -0.71876901 6 4.13909711 -2.36152838 0.28777360 6 5.79338196 -4.66275171 -0.29297793 1 7.70313155 -4.36390548 0.44817688 1 5.05562976 -6.39009407 0.57635947 1 5.94294672 -4.97983728 -2.33080044 1 5.05483154 -0.64879911 -0.43433933 1 3.99426459 -2.12183573 2.34819154 6 -0.06544787 -4.75784847 0.10164077 1 0.81746898 -6.49728549 -0.57437880 1 -0.14477183 -4.82728588 2.17376948 1 -2.00187144 -4.69347894 -0.61883197 17 1.55037180 -2.46644543 -4.24457383 1 -0.15577822 0.11487119 2.07216068 1 1.03474179 1.68497806 -0.64639231 1 -1.88751861 0.04479285 -0.80241233 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.943178D+00 0.239732D+01 0.799660D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.943178D+00 0.239732D+01 0.799660D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.635346D+02 0.941485D+01 0.104754D+02 aniso 0.107675D+02 0.159558D+01 0.177532D+01 xx 0.625276D+02 0.926563D+01 0.103094D+02 yx -0.266656D+01 -0.395143D+00 -0.439656D+00 yy 0.585102D+02 0.867031D+01 0.964703D+01 zx 0.364848D+00 0.540649D-01 0.601553D-01 zy -0.290974D+00 -0.431180D-01 -0.479752D-01 zz 0.695659D+02 0.103086D+02 0.114699D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C5H11Cl1\KDEGLOPPER\14-Jan-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C5H11Cl\\0,1\C,0.0096281453,-0.0015910136,-0.0020126849\C,0.015 1495876,0.0458224263,1.5268373273\C,1.4574889159,0.0155441935,2.063449 9817\C,1.6320402081,0.053012951,3.5839246754\H,2.6950107158,-0.0169279 079,3.8395373809\H,1.2511885308,0.9831658669,4.0190524859\H,1.11441564 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Sorry, no quote for you today! Job cpu time: 0 days 0 hours 4 minutes 50.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 50.9 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 17:38:17 2025.