Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611586/Gau-3397.inp" -scrdir="/scratch/webmo-13362/611586/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3398. 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 12-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; --------------------- C3H6SiCl2 Loudon 1.29 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si 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 4 A6 5 D5 0 Cl 2 B8 1 A7 3 D6 0 Cl 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.87091 B2 1.34249 B3 1.50587 B4 1.11374 B5 1.11133 B6 1.11382 B7 1.10427 B8 1.72916 B9 1.48764 B10 1.48843 B11 1.48922 A1 127.59758 A2 126.4965 A3 109.88735 A4 113.9561 A5 109.76079 A6 114.60849 A7 113.29785 A8 111.58547 A9 111.99309 A10 110.72538 D1 0.07481 D2 -118.10858 D3 2.88081 D4 123.01628 D5 62.01317 D6 179.19007 D7 -96.48441 D8 25.49844 D9 141.21706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8709 estimate D2E/DX2 ! ! R2 R(1,10) 1.4876 estimate D2E/DX2 ! ! R3 R(1,11) 1.4884 estimate D2E/DX2 ! ! R4 R(1,12) 1.4892 estimate D2E/DX2 ! ! R5 R(2,3) 1.3425 estimate D2E/DX2 ! ! R6 R(2,9) 1.7292 estimate D2E/DX2 ! ! R7 R(3,4) 1.5059 estimate D2E/DX2 ! ! R8 R(3,8) 1.1043 estimate D2E/DX2 ! ! R9 R(4,5) 1.1137 estimate D2E/DX2 ! ! R10 R(4,6) 1.1113 estimate D2E/DX2 ! ! R11 R(4,7) 1.1138 estimate D2E/DX2 ! ! A1 A(2,1,10) 111.5855 estimate D2E/DX2 ! ! A2 A(2,1,11) 111.9931 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.7254 estimate D2E/DX2 ! ! A4 A(10,1,11) 108.5968 estimate D2E/DX2 ! ! A5 A(10,1,12) 109.5429 estimate D2E/DX2 ! ! A6 A(11,1,12) 104.1112 estimate D2E/DX2 ! ! A7 A(1,2,3) 127.5976 estimate D2E/DX2 ! ! A8 A(1,2,9) 113.2979 estimate D2E/DX2 ! ! A9 A(3,2,9) 119.0998 estimate D2E/DX2 ! ! A10 A(2,3,4) 126.4965 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.8949 estimate D2E/DX2 ! ! A12 A(4,3,8) 114.6085 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.8874 estimate D2E/DX2 ! ! A14 A(3,4,6) 113.9561 estimate D2E/DX2 ! ! A15 A(3,4,7) 109.7608 estimate D2E/DX2 ! ! A16 A(5,4,6) 107.7187 estimate D2E/DX2 ! ! A17 A(5,4,7) 108.2011 estimate D2E/DX2 ! ! A18 A(6,4,7) 107.1277 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -96.4844 estimate D2E/DX2 ! ! D2 D(10,1,2,9) 82.7057 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 25.4984 estimate D2E/DX2 ! ! D4 D(11,1,2,9) -155.3115 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 141.2171 estimate D2E/DX2 ! ! D6 D(12,1,2,9) -39.5929 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0748 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 179.9484 estimate D2E/DX2 ! ! D9 D(9,2,3,4) -179.0738 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 0.7997 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -118.1086 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 2.8808 estimate D2E/DX2 ! ! D13 D(2,3,4,7) 123.0163 estimate D2E/DX2 ! ! D14 D(8,3,4,5) 62.0132 estimate D2E/DX2 ! ! D15 D(8,3,4,6) -176.9974 estimate D2E/DX2 ! ! D16 D(8,3,4,7) -56.862 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= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.870909 3 6 0 1.063674 0.000000 2.689977 4 6 0 2.511884 0.001581 2.277283 5 1 0 3.012208 -0.922198 2.647042 6 1 0 2.667826 0.053884 1.178189 7 1 0 3.029872 0.880489 2.724277 8 1 0 0.896591 0.000871 3.781533 9 17 0 -1.588009 0.022450 2.554812 10 17 0 -0.156221 1.374459 -0.547285 11 1 0 1.245688 -0.594121 -0.557409 12 1 0 -1.085756 -0.872438 -0.527017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.870909 0.000000 3 C 2.892642 1.342489 0.000000 4 C 3.390513 2.544544 1.505865 0.000000 5 H 4.114690 3.244415 2.156171 1.113738 0.000000 6 H 2.916903 2.756820 2.204928 1.111333 1.796905 7 H 4.168582 3.268581 2.154616 1.113821 1.804428 8 H 3.886370 2.110536 1.104270 2.207248 2.571957 9 Cl 3.008212 1.729161 2.655221 4.109328 4.697112 10 Cl 1.487637 2.785894 3.722519 4.120893 5.051465 11 H 1.488430 2.793107 3.306301 3.161264 3.673790 12 H 1.489216 2.773097 3.966138 4.644461 5.183670 6 7 8 9 10 6 H 0.000000 7 H 1.790180 0.000000 8 H 3.149204 2.538190 0.000000 9 Cl 4.473053 4.699976 2.771019 0.000000 10 Cl 3.563203 4.593290 4.661955 3.674364 0.000000 11 H 2.335527 4.015875 4.393439 4.253929 2.416766 12 H 4.225539 5.530106 4.822445 3.248192 2.431665 11 12 11 H 0.000000 12 H 2.348194 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 1.026733 0.153491 0.626828 2 6 0 -0.745999 -0.132885 0.101746 3 6 0 -1.682550 0.792772 -0.159609 4 6 0 -1.509541 2.286958 -0.088159 5 1 0 -2.195742 2.711528 0.679488 6 1 0 -0.476906 2.610030 0.165515 7 1 0 -1.763502 2.742935 -1.072124 8 1 0 -2.691375 0.460605 -0.461852 9 17 0 -1.148121 -1.806378 -0.064736 10 17 0 1.956257 0.102550 -0.533540 11 1 0 1.199516 1.461197 1.316374 12 1 0 1.443994 -0.851164 1.643846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1512582 1.5465295 0.9983459 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 444.2684412726 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 2.15D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 ExpMin= 3.31D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=319133320. 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) = -1327.67947768 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0006 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.55305-101.55029 -66.09077 -10.21041 -10.19568 Alpha occ. eigenvalues -- -10.18665 -9.49898 -9.46510 -7.25932 -7.25159 Alpha occ. eigenvalues -- -7.25147 -7.22928 -7.22017 -7.21978 -5.28930 Alpha occ. eigenvalues -- -3.65572 -3.64102 -3.64077 -0.96401 -0.87543 Alpha occ. eigenvalues -- -0.78359 -0.67919 -0.57939 -0.52404 -0.48335 Alpha occ. eigenvalues -- -0.46829 -0.45818 -0.43842 -0.42705 -0.39184 Alpha occ. eigenvalues -- -0.38887 -0.36152 -0.33393 -0.30245 -0.28963 Alpha occ. eigenvalues -- -0.25317 Alpha virt. eigenvalues -- -0.03068 -0.00198 0.00563 0.01636 0.02013 Alpha virt. eigenvalues -- 0.02520 0.03557 0.04507 0.04754 0.05450 Alpha virt. eigenvalues -- 0.06558 0.07020 0.07921 0.08421 0.09195 Alpha virt. eigenvalues -- 0.10088 0.10322 0.11512 0.11873 0.11943 Alpha virt. eigenvalues -- 0.13582 0.14211 0.14341 0.15076 0.16445 Alpha virt. eigenvalues -- 0.16619 0.17479 0.18650 0.19425 0.20481 Alpha virt. eigenvalues -- 0.21547 0.22016 0.22770 0.24262 0.26121 Alpha virt. eigenvalues -- 0.27782 0.28285 0.29177 0.30049 0.32427 Alpha virt. eigenvalues -- 0.34761 0.37601 0.38616 0.38902 0.41424 Alpha virt. eigenvalues -- 0.41936 0.43205 0.43979 0.44517 0.44928 Alpha virt. eigenvalues -- 0.46432 0.47318 0.47597 0.48358 0.49934 Alpha virt. eigenvalues -- 0.51125 0.52622 0.53417 0.55669 0.56518 Alpha virt. eigenvalues -- 0.56930 0.57930 0.59850 0.63641 0.64705 Alpha virt. eigenvalues -- 0.66172 0.67503 0.69570 0.71629 0.72529 Alpha virt. eigenvalues -- 0.74564 0.75775 0.77414 0.77944 0.79133 Alpha virt. eigenvalues -- 0.81221 0.86617 0.87023 0.88461 0.89716 Alpha virt. eigenvalues -- 0.91993 1.01334 1.03699 1.06376 1.07633 Alpha virt. eigenvalues -- 1.11791 1.15051 1.16624 1.19652 1.23360 Alpha virt. eigenvalues -- 1.25806 1.28716 1.32411 1.32983 1.37115 Alpha virt. eigenvalues -- 1.42543 1.44840 1.44900 1.47415 1.49911 Alpha virt. eigenvalues -- 1.54246 1.59837 1.62267 1.66934 1.68371 Alpha virt. eigenvalues -- 1.71791 1.76389 1.84482 1.86874 1.89184 Alpha virt. eigenvalues -- 1.93381 1.95687 1.96732 2.05877 2.13563 Alpha virt. eigenvalues -- 2.17112 2.18061 2.19142 2.28038 2.29406 Alpha virt. eigenvalues -- 2.31048 2.32910 2.34014 2.35482 2.36617 Alpha virt. eigenvalues -- 2.38170 2.38702 2.42520 2.46742 2.47165 Alpha virt. eigenvalues -- 2.49217 2.53665 2.56105 2.57958 2.59551 Alpha virt. eigenvalues -- 2.62610 2.64463 2.65914 2.71022 2.76357 Alpha virt. eigenvalues -- 2.81242 2.82406 2.83506 2.87655 2.92096 Alpha virt. eigenvalues -- 2.97438 3.10853 3.14587 3.17803 3.22141 Alpha virt. eigenvalues -- 3.24286 3.31665 3.34344 3.38015 3.42871 Alpha virt. eigenvalues -- 3.43817 3.49624 3.56101 3.58599 3.64852 Alpha virt. eigenvalues -- 3.71930 3.75247 3.81940 3.96663 4.15517 Alpha virt. eigenvalues -- 4.18818 4.38059 4.62921 5.84178 9.79781 Alpha virt. eigenvalues -- 9.86458 11.45137 11.55678 11.70931 23.58265 Alpha virt. eigenvalues -- 23.91721 24.10059 25.89053 26.10694 26.13624 Alpha virt. eigenvalues -- 26.26514 27.20777 27.95337 141.39199 215.81841 Alpha virt. eigenvalues -- 215.92390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 12.226699 0.259243 -0.050443 -0.114603 -0.000967 0.015409 2 C 0.259243 5.889543 -0.015794 0.084746 0.000244 -0.001820 3 C -0.050443 -0.015794 5.888187 -0.084994 -0.050255 -0.043809 4 C -0.114603 0.084746 -0.084994 5.666236 0.410162 0.396970 5 H -0.000967 0.000244 -0.050255 0.410162 0.569283 -0.026054 6 H 0.015409 -0.001820 -0.043809 0.396970 -0.026054 0.558272 7 H -0.000349 -0.031760 -0.012855 0.401314 -0.035425 -0.029441 8 H 0.004299 -0.039638 0.395845 -0.030638 -0.002384 0.006172 9 Cl 0.029098 -0.122576 0.139214 -0.087779 -0.000796 0.000677 10 Cl -0.000809 -0.072229 0.026439 -0.020377 -0.000719 0.002119 11 H 0.494171 -0.106974 0.090025 -0.050275 0.000362 0.000158 12 H 0.500843 -0.040303 -0.042745 -0.001067 0.000039 0.000088 7 8 9 10 11 12 1 Si -0.000349 0.004299 0.029098 -0.000809 0.494171 0.500843 2 C -0.031760 -0.039638 -0.122576 -0.072229 -0.106974 -0.040303 3 C -0.012855 0.395845 0.139214 0.026439 0.090025 -0.042745 4 C 0.401314 -0.030638 -0.087779 -0.020377 -0.050275 -0.001067 5 H -0.035425 -0.002384 -0.000796 -0.000719 0.000362 0.000039 6 H -0.029441 0.006172 0.000677 0.002119 0.000158 0.000088 7 H 0.574867 -0.004305 0.001963 0.000666 0.000622 -0.000028 8 H -0.004305 0.583881 -0.021581 -0.001079 -0.000304 -0.000116 9 Cl 0.001963 -0.021581 16.994657 0.074165 0.009542 0.024738 10 Cl 0.000666 -0.001079 0.074165 17.391669 -0.082937 -0.071010 11 H 0.000622 -0.000304 0.009542 -0.082937 0.801764 -0.026947 12 H -0.000028 -0.000116 0.024738 -0.071010 -0.026947 0.768637 Mulliken charges: 1 1 Si 0.637408 2 C 0.197318 3 C -0.238816 4 C -0.569696 5 H 0.136510 6 H 0.121259 7 H 0.134730 8 H 0.109847 9 Cl -0.041322 10 Cl -0.245901 11 H -0.129209 12 H -0.112128 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.396071 2 C 0.197318 3 C -0.128969 4 C -0.177197 9 Cl -0.041322 10 Cl -0.245901 Electronic spatial extent (au): = 1156.2728 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4505 Y= 1.8646 Z= -1.1685 Tot= 2.2462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9009 YY= -57.9856 ZZ= -59.5056 XY= -2.8168 XZ= -1.3889 YZ= -0.4336 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2298 YY= -0.8549 ZZ= -2.3749 XY= -2.8168 XZ= -1.3889 YZ= -0.4336 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9629 YYY= -4.5797 ZZZ= -10.7370 XYY= -0.2552 XXY= 2.8600 XXZ= -6.2841 XZZ= 1.5383 YZZ= -1.1425 YYZ= -5.2048 XYZ= -0.0225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -752.3938 YYYY= -616.8355 ZZZZ= -165.3386 XXXY= 0.3999 XXXZ= -12.1636 YYYX= 6.4277 YYYZ= -1.4120 ZZZX= -16.8116 ZZZY= -1.7620 XXYY= -231.6664 XXZZ= -158.4250 YYZZ= -134.2427 XXYZ= 0.6786 YYXZ= -6.7062 ZZXY= 0.1844 N-N= 4.442684412726D+02 E-N=-4.040585479313D+03 KE= 1.326823489288D+03 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 14 0.085259169 -0.753250756 0.280909855 2 6 0.030102633 -0.011631286 0.006206162 3 6 -0.004518229 -0.000282817 0.003593302 4 6 0.007399007 0.000990903 -0.004874323 5 1 -0.003612778 0.011057274 -0.003042196 6 1 -0.003550815 -0.001824526 0.013015760 7 1 -0.004301665 -0.010807103 -0.003071634 8 1 0.000354412 0.000940597 -0.009827346 9 17 -0.020072447 0.001104287 0.009008390 10 17 -0.090243385 0.780158288 -0.308004359 11 1 0.003709535 -0.008499012 0.007647413 12 1 -0.000525438 -0.007955851 0.008438978 ------------------------------------------------------------------- Cartesian Forces: Max 0.780158288 RMS 0.194918311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.843593380 RMS 0.125971956 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00688 0.01153 0.01592 0.01873 0.02850 Eigenvalues --- 0.06907 0.07219 0.07378 0.07834 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17345 0.17381 0.21242 0.22000 0.22212 Eigenvalues --- 0.24999 0.25000 0.31770 0.32199 0.32207 Eigenvalues --- 0.32459 0.32597 0.33214 0.56651 4.22363 RFO step: Lambda=-1.68500049D-01 EMin= 6.88363761D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04373925 RMS(Int)= 0.00110105 Iteration 2 RMS(Cart)= 0.00113383 RMS(Int)= 0.00056288 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00056288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53551 0.01101 0.00000 0.02890 0.02890 3.56441 R2 2.81123 0.84359 0.00000 0.19207 0.19207 3.00330 R3 2.81272 0.00363 0.00000 0.01061 0.01061 2.82334 R4 2.81421 0.00206 0.00000 0.00602 0.00602 2.82022 R5 2.53694 -0.00909 0.00000 -0.01236 -0.01236 2.52457 R6 3.26764 0.02201 0.00000 0.04451 0.04451 3.31216 R7 2.84567 -0.00447 0.00000 -0.00919 -0.00919 2.83648 R8 2.08677 -0.00977 0.00000 -0.01951 -0.01951 2.06726 R9 2.10466 -0.01180 0.00000 -0.02406 -0.02406 2.08060 R10 2.10012 -0.01346 0.00000 -0.02729 -0.02729 2.07282 R11 2.10482 -0.01176 0.00000 -0.02398 -0.02398 2.08084 A1 1.94753 0.00557 0.00000 0.01772 0.01789 1.96542 A2 1.95465 -0.01694 0.00000 -0.05241 -0.05338 1.90127 A3 1.93252 -0.01794 0.00000 -0.05657 -0.05761 1.87492 A4 1.89537 0.01221 0.00000 0.04313 0.04331 1.93868 A5 1.91188 0.01074 0.00000 0.03689 0.03704 1.94892 A6 1.81708 0.00731 0.00000 0.01386 0.01128 1.82836 A7 2.22700 0.00349 0.00000 0.00833 0.00833 2.23533 A8 1.97742 -0.00122 0.00000 -0.00292 -0.00292 1.97450 A9 2.07868 -0.00228 0.00000 -0.00547 -0.00547 2.07321 A10 2.20778 0.00020 0.00000 0.00052 0.00052 2.20830 A11 2.07511 -0.00129 0.00000 -0.00388 -0.00388 2.07123 A12 2.00030 0.00109 0.00000 0.00335 0.00335 2.00365 A13 1.91790 0.00194 0.00000 0.00542 0.00543 1.92332 A14 1.98891 -0.00250 0.00000 -0.00716 -0.00715 1.98176 A15 1.91569 0.00115 0.00000 0.00354 0.00355 1.91923 A16 1.88005 0.00022 0.00000 0.00063 0.00064 1.88069 A17 1.88846 -0.00259 0.00000 -0.00880 -0.00880 1.87966 A18 1.86973 0.00168 0.00000 0.00599 0.00600 1.87573 D1 -1.68397 -0.00105 0.00000 -0.00475 -0.00473 -1.68870 D2 1.44349 -0.00198 0.00000 -0.00969 -0.00968 1.43381 D3 0.44503 0.00662 0.00000 0.02629 0.02511 0.47015 D4 -2.71070 0.00569 0.00000 0.02135 0.02017 -2.69053 D5 2.46470 -0.00602 0.00000 -0.02439 -0.02322 2.44149 D6 -0.69103 -0.00695 0.00000 -0.02933 -0.02816 -0.71919 D7 0.00131 -0.00124 0.00000 -0.00641 -0.00640 -0.00510 D8 3.14069 -0.00145 0.00000 -0.00751 -0.00751 3.13319 D9 -3.12543 -0.00028 0.00000 -0.00124 -0.00124 -3.12667 D10 0.01396 -0.00048 0.00000 -0.00234 -0.00235 0.01161 D11 -2.06138 -0.00069 0.00000 -0.00321 -0.00321 -2.06459 D12 0.05028 -0.00071 0.00000 -0.00334 -0.00334 0.04694 D13 2.14704 0.00060 0.00000 0.00210 0.00210 2.14914 D14 1.08233 -0.00049 0.00000 -0.00214 -0.00214 1.08020 D15 -3.08919 -0.00051 0.00000 -0.00226 -0.00226 -3.09145 D16 -0.99243 0.00080 0.00000 0.00317 0.00317 -0.98926 Item Value Threshold Converged? Maximum Force 0.843593 0.000450 NO RMS Force 0.125972 0.000300 NO Maximum Displacement 0.186583 0.001800 NO RMS Displacement 0.044007 0.001200 NO Predicted change in Energy=-8.888255D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.002811 0.011665 -0.020376 2 6 0 0.012279 -0.005553 1.865725 3 6 0 1.068054 -0.007559 2.684313 4 6 0 2.513155 -0.002482 2.278525 5 1 0 3.013439 -0.913183 2.642604 6 1 0 2.663379 0.050579 1.193266 7 1 0 3.026268 0.862949 2.726001 8 1 0 0.894750 -0.010279 3.764442 9 17 0 -1.595912 0.010461 2.562489 10 17 0 -0.180408 1.473194 -0.617167 11 1 0 1.263546 -0.617472 -0.517273 12 1 0 -1.083606 -0.907342 -0.470239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.886203 0.000000 3 C 2.906967 1.335946 0.000000 4 C 3.403965 2.534718 1.501002 0.000000 5 H 4.124402 3.230216 2.146257 1.101006 0.000000 6 H 2.924562 2.735632 2.184414 1.096891 1.775377 7 H 4.172357 3.252461 2.143391 1.101131 1.778135 8 H 3.888558 2.093777 1.093946 2.197099 2.561757 9 Cl 3.037616 1.752717 2.666811 4.118888 4.701666 10 Cl 1.589275 2.896303 3.827670 4.221130 5.149909 11 H 1.494046 2.760216 3.265022 3.123495 3.624141 12 H 1.492399 2.733297 3.923066 4.616402 5.145445 6 7 8 9 10 6 H 0.000000 7 H 1.772262 0.000000 8 H 3.121330 2.526709 0.000000 9 Cl 4.474142 4.702981 2.765595 0.000000 10 Cl 3.659047 4.672466 4.749226 3.775375 0.000000 11 H 2.309062 3.977142 4.340251 4.249205 2.542807 12 H 4.210078 5.499177 4.759321 3.209713 2.550355 11 12 11 H 0.000000 12 H 2.365452 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 1.008510 0.156696 0.662759 2 6 0 -0.771708 -0.114657 0.101553 3 6 0 -1.696028 0.807516 -0.181257 4 6 0 -1.523636 2.296817 -0.108661 5 1 0 -2.218941 2.724416 0.630207 6 1 0 -0.508736 2.607491 0.168159 7 1 0 -1.753159 2.749921 -1.085649 8 1 0 -2.687260 0.475498 -0.503657 9 17 0 -1.187442 -1.808189 -0.074892 10 17 0 2.045754 0.085031 -0.539234 11 1 0 1.098470 1.468242 1.372637 12 1 0 1.307412 -0.863685 1.710010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1204687 1.4680506 0.9664277 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 434.9241172788 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 2.16D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999965 0.001217 0.007522 0.003364 Ang= 0.95 deg. ExpMin= 3.31D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=319133320. 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) = -1327.81303873 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0013 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 14 0.058214451 -0.474060574 0.183700024 2 6 0.016683968 -0.004520335 -0.001403289 3 6 -0.002443942 -0.000417568 0.002674052 4 6 0.002964624 0.000975936 -0.003102472 5 1 -0.001028526 0.004265538 -0.000525114 6 1 -0.001720981 -0.001004112 0.004692708 7 1 -0.001341460 -0.004327928 -0.000493994 8 1 -0.000287786 0.000158285 -0.003560571 9 17 -0.011071176 0.000838484 0.005132402 10 17 -0.060962239 0.480149280 -0.195523270 11 1 -0.000227563 -0.001149797 0.004113922 12 1 0.001220630 -0.000907209 0.004295602 ------------------------------------------------------------------- Cartesian Forces: Max 0.480149280 RMS 0.121901407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.522004196 RMS 0.077881549 Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.34D-01 DEPred=-8.89D-02 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0492D-01 Trust test= 1.50D+00 RLast= 2.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00688 0.01153 0.01588 0.01872 0.02850 Eigenvalues --- 0.06925 0.07276 0.07350 0.08449 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16297 Eigenvalues --- 0.17352 0.17414 0.21306 0.22000 0.22433 Eigenvalues --- 0.24977 0.24998 0.31777 0.32203 0.32273 Eigenvalues --- 0.32500 0.32616 0.33260 0.56668 1.66796 RFO step: Lambda=-1.00874270D-02 EMin= 6.88367555D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12873132 RMS(Int)= 0.02839648 Iteration 2 RMS(Cart)= 0.02718075 RMS(Int)= 0.00910838 Iteration 3 RMS(Cart)= 0.00049823 RMS(Int)= 0.00910218 Iteration 4 RMS(Cart)= 0.00001758 RMS(Int)= 0.00910218 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00910218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56441 0.00346 0.05780 0.01303 0.07084 3.63524 R2 3.00330 0.52200 0.38414 -0.01573 0.36841 3.37170 R3 2.82334 -0.00108 0.02123 -0.02786 -0.00663 2.81671 R4 2.82022 -0.00162 0.01203 -0.03236 -0.02033 2.79989 R5 2.52457 -0.00324 -0.02473 0.00427 -0.02045 2.50412 R6 3.31216 0.01221 0.08903 0.04374 0.13277 3.44492 R7 2.83648 -0.00124 -0.01838 0.00197 -0.01641 2.82007 R8 2.06726 -0.00347 -0.03902 -0.00165 -0.04067 2.02659 R9 2.08060 -0.00417 -0.04812 -0.00260 -0.05072 2.02988 R10 2.07282 -0.00493 -0.05458 -0.00428 -0.05886 2.01396 R11 2.08084 -0.00423 -0.04796 -0.00326 -0.05122 2.02962 A1 1.96542 0.00269 0.03578 0.03689 0.07037 2.03579 A2 1.90127 -0.00730 -0.10676 -0.08483 -0.19809 1.70317 A3 1.87492 -0.00765 -0.11521 -0.09996 -0.22348 1.65143 A4 1.93868 0.00437 0.08662 0.08949 0.17354 2.11222 A5 1.94892 0.00377 0.07407 0.06426 0.13550 2.08443 A6 1.82836 0.00356 0.02256 -0.01842 -0.03965 1.78871 A7 2.23533 0.00398 0.01665 0.03471 0.05051 2.28583 A8 1.97450 -0.00150 -0.00585 -0.01385 -0.02058 1.95392 A9 2.07321 -0.00249 -0.01094 -0.02199 -0.03377 2.03945 A10 2.20830 0.00016 0.00105 0.00147 0.00248 2.21079 A11 2.07123 -0.00096 -0.00775 -0.01300 -0.02079 2.05044 A12 2.00365 0.00080 0.00670 0.01150 0.01817 2.02182 A13 1.92332 0.00078 0.01085 0.00079 0.01171 1.93503 A14 1.98176 -0.00135 -0.01429 -0.00903 -0.02325 1.95851 A15 1.91923 0.00050 0.00709 0.00576 0.01289 1.93213 A16 1.88069 0.00036 0.00128 0.00637 0.00773 1.88842 A17 1.87966 -0.00152 -0.01760 -0.03618 -0.05375 1.82592 A18 1.87573 0.00119 0.01200 0.03106 0.04311 1.91884 D1 -1.68870 -0.00062 -0.00946 -0.07341 -0.08258 -1.77128 D2 1.43381 -0.00108 -0.01935 -0.14492 -0.16426 1.26955 D3 0.47015 0.00153 0.05023 0.00511 0.03493 0.50508 D4 -2.69053 0.00107 0.04034 -0.06639 -0.04675 -2.73727 D5 2.44149 -0.00174 -0.04643 -0.10808 -0.13397 2.30752 D6 -0.71919 -0.00220 -0.05632 -0.17958 -0.21565 -0.93483 D7 -0.00510 -0.00045 -0.01281 -0.06343 -0.07609 -0.08119 D8 3.13319 -0.00051 -0.01501 -0.07692 -0.09160 3.04158 D9 -3.12667 0.00002 -0.00249 0.01147 0.00865 -3.11802 D10 0.01161 -0.00004 -0.00469 -0.00202 -0.00686 0.00475 D11 -2.06459 -0.00056 -0.00642 -0.05279 -0.05926 -2.12385 D12 0.04694 -0.00045 -0.00667 -0.05023 -0.05698 -0.01004 D13 2.14914 0.00053 0.00420 -0.01233 -0.00820 2.14094 D14 1.08020 -0.00049 -0.00428 -0.03971 -0.04390 1.03629 D15 -3.09145 -0.00039 -0.00453 -0.03715 -0.04163 -3.13308 D16 -0.98926 0.00059 0.00634 0.00075 0.00715 -0.98211 Item Value Threshold Converged? Maximum Force 0.522004 0.000450 NO RMS Force 0.077882 0.000300 NO Maximum Displacement 0.441622 0.001800 NO RMS Displacement 0.149917 0.001200 NO Predicted change in Energy=-6.678405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.006380 0.096053 -0.106525 2 6 0 0.055836 -0.023400 1.812442 3 6 0 1.083113 -0.033982 2.649424 4 6 0 2.530015 -0.048056 2.284330 5 1 0 3.021576 -0.907241 2.701467 6 1 0 2.679233 -0.058863 1.229140 7 1 0 3.039147 0.792492 2.717689 8 1 0 0.866140 -0.014501 3.699488 9 17 0 -1.609077 0.030961 2.552943 10 17 0 -0.414104 1.690325 -0.796111 11 1 0 1.308075 -0.548563 -0.386487 12 1 0 -0.955818 -1.030249 -0.265490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.923687 0.000000 3 C 2.966337 1.325122 0.000000 4 C 3.488589 2.518897 1.492318 0.000000 5 H 4.249699 3.219807 2.126718 1.074167 0.000000 6 H 3.003418 2.687696 2.136685 1.065744 1.733405 7 H 4.211466 3.222622 2.124568 1.074029 1.699902 8 H 3.906309 2.053683 1.072424 2.184554 2.537506 9 Cl 3.105744 1.822974 2.694702 4.148551 4.727075 10 Cl 1.784229 3.156303 4.133595 4.602056 5.548361 11 H 1.490537 2.584413 3.087419 2.979414 3.549676 12 H 1.481640 2.520910 3.694118 4.429143 4.963630 6 7 8 9 10 6 H 0.000000 7 H 1.752177 0.000000 8 H 3.064620 2.517366 0.000000 9 Cl 4.488890 4.713074 2.728247 0.000000 10 Cl 4.090237 5.007778 4.975527 3.923980 0.000000 11 H 2.174887 3.798809 4.144361 4.181612 2.854175 12 H 4.048593 5.308624 4.480214 3.081635 2.824276 11 12 11 H 0.000000 12 H 2.317730 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.958681 0.346035 0.695249 2 6 0 -0.818556 -0.122253 0.127177 3 6 0 -1.844419 0.636313 -0.230776 4 6 0 -1.906775 2.126837 -0.192532 5 1 0 -2.718137 2.460098 0.427519 6 1 0 -1.005588 2.558443 0.178127 7 1 0 -2.129198 2.522653 -1.165875 8 1 0 -2.719924 0.141220 -0.602889 9 17 0 -1.019990 -1.923825 -0.065170 10 17 0 2.254696 0.189525 -0.521025 11 1 0 0.629684 1.667363 1.301512 12 1 0 0.950121 -0.556547 1.870209 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0698801 1.3046075 0.8887711 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 417.4608793055 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 2.13D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998389 0.018213 0.016883 -0.051018 Ang= 6.51 deg. ExpMin= 3.31D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=319133320. 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) = -1327.92449640 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0020 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 14 0.044143412 -0.188117056 0.101019354 2 6 -0.011263378 0.016922090 -0.009871045 3 6 0.000930317 0.000042052 -0.002023394 4 6 -0.009030781 -0.000716592 0.004570293 5 1 0.004122423 -0.013214899 0.004717053 6 1 0.004135554 0.001366896 -0.014913515 7 1 0.004921810 0.013215561 0.003309614 8 1 -0.001058226 -0.002796768 0.010877777 9 17 0.007579696 -0.000012137 -0.003581431 10 17 -0.038452698 0.154451195 -0.069398944 11 1 -0.000347673 0.011591958 -0.011517229 12 1 -0.005680455 0.007267701 -0.013188532 ------------------------------------------------------------------- Cartesian Forces: Max 0.188117056 RMS 0.047051671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173616762 RMS 0.027266119 Search for a local minimum. Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.11D-01 DEPred=-6.68D-02 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 6.72D-01 DXNew= 8.4853D-01 2.0148D+00 Trust test= 1.67D+00 RLast= 6.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00688 0.01146 0.01569 0.01883 0.02853 Eigenvalues --- 0.06918 0.07340 0.07385 0.09353 0.15984 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16869 Eigenvalues --- 0.17356 0.17417 0.21237 0.22000 0.23119 Eigenvalues --- 0.24761 0.24942 0.31779 0.31903 0.32203 Eigenvalues --- 0.32336 0.32782 0.33413 0.56699 1.00097 RFO step: Lambda=-2.62891006D-02 EMin= 6.88289278D-03 Quartic linear search produced a step of 0.41679. Iteration 1 RMS(Cart)= 0.14816238 RMS(Int)= 0.01935714 Iteration 2 RMS(Cart)= 0.02829529 RMS(Int)= 0.00342214 Iteration 3 RMS(Cart)= 0.00048147 RMS(Int)= 0.00339927 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00339927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63524 -0.00781 0.02952 -0.02916 0.00036 3.63561 R2 3.37170 0.17362 0.15355 0.04940 0.20295 3.57465 R3 2.81671 -0.00316 -0.00276 -0.02247 -0.02524 2.79147 R4 2.79989 -0.00047 -0.00847 -0.00746 -0.01593 2.78396 R5 2.50412 0.00726 -0.00853 0.01552 0.00700 2.51112 R6 3.44492 -0.00838 0.05534 -0.01498 0.04035 3.48528 R7 2.82007 0.00458 -0.00684 0.01604 0.00920 2.82927 R8 2.02659 0.01081 -0.01695 0.03641 0.01946 2.04605 R9 2.02988 0.01429 -0.02114 0.04994 0.02880 2.05868 R10 2.01396 0.01533 -0.02453 0.05259 0.02805 2.04202 R11 2.02962 0.01401 -0.02135 0.04878 0.02743 2.05705 A1 2.03579 -0.00642 0.02933 -0.02191 0.00602 2.04181 A2 1.70317 0.02528 -0.08256 0.12355 0.03737 1.74054 A3 1.65143 0.02994 -0.09315 0.15557 0.05816 1.70960 A4 2.11222 -0.01782 0.07233 -0.09032 -0.01922 2.09300 A5 2.08443 -0.01634 0.05648 -0.08403 -0.02928 2.05514 A6 1.78871 0.00182 -0.01652 0.00024 -0.03250 1.75622 A7 2.28583 0.00383 0.02105 0.02662 0.04621 2.33204 A8 1.95392 -0.00212 -0.00858 -0.01594 -0.02603 1.92789 A9 2.03945 -0.00159 -0.01407 -0.01579 -0.03130 2.00815 A10 2.21079 -0.00025 0.00103 -0.00092 0.00010 2.21089 A11 2.05044 0.00136 -0.00866 0.00413 -0.00454 2.04590 A12 2.02182 -0.00109 0.00757 -0.00314 0.00442 2.02624 A13 1.93503 -0.00283 0.00488 -0.01866 -0.01382 1.92120 A14 1.95851 0.00295 -0.00969 0.01667 0.00698 1.96549 A15 1.93213 -0.00177 0.00537 -0.00981 -0.00452 1.92760 A16 1.88842 0.00003 0.00322 0.00311 0.00637 1.89479 A17 1.82592 0.00360 -0.02240 0.00887 -0.01368 1.81224 A18 1.91884 -0.00197 0.01797 -0.00065 0.01728 1.93612 D1 -1.77128 0.00061 -0.03442 -0.12936 -0.16345 -1.93473 D2 1.26955 0.00203 -0.06846 -0.19522 -0.26357 1.00598 D3 0.50508 -0.00638 0.01456 -0.16187 -0.15459 0.35049 D4 -2.73727 -0.00496 -0.01948 -0.22773 -0.25472 -2.99199 D5 2.30752 0.00303 -0.05584 -0.12324 -0.17179 2.13573 D6 -0.93483 0.00444 -0.08988 -0.18910 -0.27191 -1.20675 D7 -0.08119 0.00207 -0.03171 -0.03789 -0.06938 -0.15057 D8 3.04158 0.00288 -0.03818 -0.03286 -0.07073 2.97085 D9 -3.11802 0.00060 0.00361 0.03043 0.03373 -3.08429 D10 0.00475 0.00141 -0.00286 0.03547 0.03238 0.03713 D11 -2.12385 0.00098 -0.02470 -0.06050 -0.08515 -2.20900 D12 -0.01004 0.00107 -0.02375 -0.05818 -0.08198 -0.09202 D13 2.14094 -0.00067 -0.00342 -0.05424 -0.05773 2.08321 D14 1.03629 0.00016 -0.01830 -0.06553 -0.08372 0.95257 D15 -3.13308 0.00025 -0.01735 -0.06321 -0.08056 3.06955 D16 -0.98211 -0.00149 0.00298 -0.05927 -0.05630 -1.03841 Item Value Threshold Converged? Maximum Force 0.173617 0.000450 NO RMS Force 0.027266 0.000300 NO Maximum Displacement 0.654019 0.001800 NO RMS Displacement 0.170733 0.001200 NO Predicted change in Energy=-1.669235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.035755 0.105531 -0.114393 2 6 0 0.081937 -0.022875 1.801586 3 6 0 1.097196 -0.035128 2.658836 4 6 0 2.552793 -0.123840 2.319813 5 1 0 3.014422 -0.946035 2.865435 6 1 0 2.725093 -0.272320 1.263433 7 1 0 3.081444 0.756895 2.680042 8 1 0 0.857399 0.044185 3.711686 9 17 0 -1.582965 0.191565 2.565567 10 17 0 -0.760196 1.701997 -0.824833 11 1 0 1.335746 -0.306414 -0.476818 12 1 0 -0.769357 -1.148584 -0.358044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.923881 0.000000 3 C 2.999027 1.328826 0.000000 4 C 3.560696 2.526635 1.497187 0.000000 5 H 4.391896 3.253224 2.132649 1.089407 0.000000 6 H 3.108610 2.708894 2.157188 1.080589 1.761821 7 H 4.236753 3.221300 2.136584 1.088546 1.714302 8 H 3.929424 2.062600 1.082721 2.199978 2.519807 9 Cl 3.095714 1.844329 2.691347 4.155041 4.745526 10 Cl 1.891624 3.253068 4.313173 4.919185 5.905751 11 H 1.477182 2.616019 3.156395 3.055435 3.794432 12 H 1.473209 2.579908 3.718248 4.388360 4.974819 6 7 8 9 10 6 H 0.000000 7 H 1.786911 0.000000 8 H 3.095545 2.553159 0.000000 9 Cl 4.524390 4.699938 2.700127 0.000000 10 Cl 4.517302 5.285411 5.093620 3.801733 0.000000 11 H 2.227087 3.760831 4.230283 4.245346 2.923663 12 H 3.950722 5.262080 4.542217 3.317448 2.888562 11 12 11 H 0.000000 12 H 2.270422 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.857007 0.620510 0.659583 2 6 0 -0.829611 -0.167167 0.173578 3 6 0 -1.990779 0.332804 -0.235686 4 6 0 -2.378061 1.778522 -0.274169 5 1 0 -3.316337 1.928644 0.258665 6 1 0 -1.627573 2.421509 0.162876 7 1 0 -2.606002 2.084066 -1.293785 8 1 0 -2.732531 -0.368693 -0.596228 9 17 0 -0.660146 -1.995089 -0.003997 10 17 0 2.313712 0.318880 -0.508865 11 1 0 0.414840 2.000794 0.944837 12 1 0 0.949581 0.077152 2.025796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1127710 1.2416382 0.8625405 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 410.9334321755 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 2.20D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996612 0.034851 0.003706 -0.074401 Ang= 9.43 deg. ExpMin= 3.31D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=319133320. 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) = -1327.95162542 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0023 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 14 0.040681723 -0.099598564 0.060472398 2 6 -0.016508244 0.022214422 -0.004787676 3 6 0.001350390 0.000094757 -0.003108819 4 6 -0.002500623 -0.002865455 0.005941880 5 1 -0.000251040 -0.005334539 0.000040588 6 1 0.002744806 0.001683539 -0.004253434 7 1 0.000592119 0.005844934 -0.002599862 8 1 0.000546709 -0.002498892 0.003399192 9 17 0.009499022 -0.003245998 -0.006382384 10 17 -0.028268033 0.065993765 -0.029553039 11 1 0.002416548 0.012252432 -0.009479657 12 1 -0.010303376 0.005459599 -0.009689185 ------------------------------------------------------------------- Cartesian Forces: Max 0.099598564 RMS 0.025189917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077621970 RMS 0.013512317 Search for a local minimum. Step number 4 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.71D-02 DEPred=-1.67D-02 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-01 DXNew= 1.4270D+00 1.8800D+00 Trust test= 1.63D+00 RLast= 6.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00682 0.01011 0.01564 0.01941 0.02841 Eigenvalues --- 0.06854 0.07099 0.07480 0.09296 0.15975 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16668 Eigenvalues --- 0.17358 0.17498 0.21201 0.21995 0.22833 Eigenvalues --- 0.24539 0.25007 0.31580 0.31792 0.32203 Eigenvalues --- 0.32349 0.32983 0.34206 0.56495 0.57888 RFO step: Lambda=-1.79887051D-02 EMin= 6.81880787D-03 Quartic linear search produced a step of 1.01505. Iteration 1 RMS(Cart)= 0.16407945 RMS(Int)= 0.05774890 Iteration 2 RMS(Cart)= 0.10196149 RMS(Int)= 0.00654736 Iteration 3 RMS(Cart)= 0.00565566 RMS(Int)= 0.00353969 Iteration 4 RMS(Cart)= 0.00002481 RMS(Int)= 0.00353967 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00353967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63561 -0.01304 0.00037 -0.07694 -0.07657 3.55903 R2 3.57465 0.07762 0.20600 -0.00739 0.19861 3.77326 R3 2.79147 0.00115 -0.02562 0.02440 -0.00122 2.79025 R4 2.78396 0.00209 -0.01617 0.02142 0.00525 2.78921 R5 2.51112 0.00155 0.00710 -0.00652 0.00058 2.51170 R6 3.48528 -0.01160 0.04096 -0.04150 -0.00054 3.48473 R7 2.82927 0.00081 0.00934 -0.00777 0.00157 2.83084 R8 2.04605 0.00300 0.01975 -0.01173 0.00802 2.05407 R9 2.05868 0.00394 0.02923 -0.01603 0.01320 2.07188 R10 2.04202 0.00436 0.02848 -0.01635 0.01213 2.05415 R11 2.05705 0.00416 0.02785 -0.01409 0.01376 2.07081 A1 2.04181 -0.01150 0.00611 -0.07489 -0.06862 1.97318 A2 1.74054 0.02014 0.03793 0.07923 0.11075 1.85129 A3 1.70960 0.02300 0.05904 0.09979 0.15293 1.86252 A4 2.09300 -0.01435 -0.01951 -0.09473 -0.11443 1.97856 A5 2.05514 -0.01244 -0.02972 -0.06591 -0.09514 1.96001 A6 1.75622 0.00625 -0.03299 0.12033 0.07097 1.82718 A7 2.33204 -0.00300 0.04690 -0.03043 0.01531 2.34736 A8 1.92789 -0.00113 -0.02643 0.00081 -0.02681 1.90108 A9 2.00815 0.00457 -0.03177 0.04003 0.00708 2.01523 A10 2.21089 -0.00145 0.00010 -0.01049 -0.01058 2.20030 A11 2.04590 0.00218 -0.00461 0.01429 0.00948 2.05538 A12 2.02624 -0.00071 0.00449 -0.00316 0.00113 2.02737 A13 1.92120 -0.00126 -0.01403 0.00710 -0.00699 1.91422 A14 1.96549 0.00216 0.00709 0.00144 0.00851 1.97400 A15 1.92760 -0.00126 -0.00459 -0.00502 -0.00972 1.91788 A16 1.89479 -0.00054 0.00647 -0.00519 0.00131 1.89610 A17 1.81224 0.00393 -0.01388 0.03685 0.02281 1.83505 A18 1.93612 -0.00293 0.01754 -0.03229 -0.01481 1.92131 D1 -1.93473 0.00022 -0.16591 -0.14032 -0.30651 -2.24124 D2 1.00598 0.00364 -0.26754 -0.06636 -0.33416 0.67182 D3 0.35049 -0.00965 -0.15692 -0.24893 -0.41305 -0.06257 D4 -2.99199 -0.00623 -0.25855 -0.17497 -0.44070 2.85049 D5 2.13573 0.00515 -0.17437 -0.09010 -0.25703 1.87870 D6 -1.20675 0.00857 -0.27601 -0.01615 -0.28468 -1.49143 D7 -0.15057 0.00232 -0.07042 0.02899 -0.04141 -0.19197 D8 2.97085 0.00344 -0.07179 0.06864 -0.00303 2.96783 D9 -3.08429 -0.00068 0.03424 -0.04373 -0.00962 -3.09391 D10 0.03713 0.00044 0.03286 -0.00408 0.02876 0.06589 D11 -2.20900 0.00196 -0.08643 -0.00947 -0.09585 -2.30485 D12 -0.09202 0.00185 -0.08322 -0.01009 -0.09338 -0.18540 D13 2.08321 -0.00136 -0.05860 -0.05522 -0.11389 1.96932 D14 0.95257 0.00082 -0.08498 -0.04891 -0.13378 0.81879 D15 3.06955 0.00071 -0.08177 -0.04952 -0.13130 2.93825 D16 -1.03841 -0.00250 -0.05715 -0.09466 -0.15181 -1.19022 Item Value Threshold Converged? Maximum Force 0.077622 0.000450 NO RMS Force 0.013512 0.000300 NO Maximum Displacement 0.871031 0.001800 NO RMS Displacement 0.252661 0.001200 NO Predicted change in Energy=-1.219826D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.011351 0.071556 -0.073252 2 6 0 0.105284 0.028397 1.805997 3 6 0 1.109191 -0.003053 2.676501 4 6 0 2.551411 -0.244326 2.351160 5 1 0 2.963195 -0.996377 3.034484 6 1 0 2.707653 -0.580710 1.329388 7 1 0 3.133507 0.664432 2.541302 8 1 0 0.872903 0.142794 3.727400 9 17 0 -1.548547 0.427865 2.517163 10 17 0 -1.181681 1.540747 -0.750532 11 1 0 1.377640 0.154516 -0.567196 12 1 0 -0.481448 -1.260864 -0.500106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.883359 0.000000 3 C 2.970239 1.329133 0.000000 4 C 3.541935 2.520937 1.498019 0.000000 5 H 4.432429 3.275210 2.133583 1.096393 0.000000 6 H 3.128231 2.714866 2.168752 1.087007 1.773538 7 H 4.132496 3.180464 2.135807 1.095824 1.740839 8 H 3.902811 2.072225 1.086965 2.204833 2.479347 9 Cl 3.033180 1.844042 2.697156 4.158011 4.759402 10 Cl 1.996723 3.237178 4.401814 5.171360 6.159817 11 H 1.476536 2.695708 3.258598 3.170744 4.100078 12 H 1.475987 2.706392 3.768693 4.285009 4.942555 6 7 8 9 10 6 H 0.000000 7 H 1.788985 0.000000 8 H 3.104872 2.605622 0.000000 9 Cl 4.532469 4.688089 2.722014 0.000000 10 Cl 4.894238 5.497722 5.121275 3.471445 0.000000 11 H 2.430333 3.606361 4.324170 4.260348 2.916397 12 H 3.738987 5.101453 4.655784 3.618622 2.898631 11 12 11 H 0.000000 12 H 2.337522 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.641365 0.929213 0.525540 2 6 0 -0.815603 -0.211780 0.175653 3 6 0 -2.071247 -0.025185 -0.218218 4 6 0 -2.785200 1.289483 -0.295532 5 1 0 -3.769081 1.203825 0.180616 6 1 0 -2.238731 2.100186 0.179566 7 1 0 -2.994348 1.539108 -1.341848 8 1 0 -2.649778 -0.901861 -0.497921 9 17 0 -0.205543 -1.949519 0.083014 10 17 0 2.305418 0.390364 -0.437516 11 1 0 0.184033 2.291706 0.186985 12 1 0 0.823224 0.948564 1.990153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3018835 1.2325163 0.8649821 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 411.2440521155 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 2.05D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.995593 0.048593 0.003003 -0.080149 Ang= 10.76 deg. ExpMin= 3.31D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=319133320. 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) = -1327.96870676 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0025 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 14 0.025890102 -0.035272763 0.016112887 2 6 -0.018580665 0.018608091 0.004782282 3 6 0.000643521 -0.003583390 -0.003104615 4 6 0.000930297 -0.000909683 0.005637078 5 1 -0.001249489 -0.000768067 -0.002344454 6 1 0.001330304 0.001593967 -0.000844137 7 1 -0.000164643 0.000219354 -0.002762300 8 1 0.000585859 -0.000376884 -0.000143547 9 17 0.009887053 -0.006624697 -0.003000780 10 17 -0.012036653 0.017866601 -0.009054326 11 1 -0.000800936 0.006486969 -0.002869243 12 1 -0.006434750 0.002760503 -0.002408847 ------------------------------------------------------------------- Cartesian Forces: Max 0.035272763 RMS 0.010230963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023272651 RMS 0.005162306 Search for a local minimum. Step number 5 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.71D-02 DEPred=-1.22D-02 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 9.62D-01 DXNew= 2.4000D+00 2.8851D+00 Trust test= 1.40D+00 RLast= 9.62D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00660 0.00872 0.01577 0.01981 0.02841 Eigenvalues --- 0.06877 0.07253 0.07504 0.08042 0.15842 Eigenvalues --- 0.15979 0.15999 0.16000 0.16002 0.16130 Eigenvalues --- 0.17362 0.17479 0.21247 0.21983 0.22781 Eigenvalues --- 0.24926 0.25636 0.31756 0.31794 0.32202 Eigenvalues --- 0.32366 0.32991 0.34364 0.50077 0.56867 RFO step: Lambda=-5.81393743D-03 EMin= 6.59956240D-03 Quartic linear search produced a step of 0.32677. Iteration 1 RMS(Cart)= 0.05429240 RMS(Int)= 0.00441315 Iteration 2 RMS(Cart)= 0.00480044 RMS(Int)= 0.00255140 Iteration 3 RMS(Cart)= 0.00001645 RMS(Int)= 0.00255136 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00255136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.55903 -0.00237 -0.02502 0.00259 -0.02243 3.53660 R2 3.77326 0.02327 0.06490 0.01121 0.07611 3.84937 R3 2.79025 0.00057 -0.00040 0.00098 0.00058 2.79083 R4 2.78921 0.00025 0.00172 -0.00243 -0.00072 2.78849 R5 2.51170 -0.00067 0.00019 -0.00233 -0.00214 2.50956 R6 3.48473 -0.01146 -0.00018 -0.03589 -0.03607 3.44866 R7 2.83084 0.00086 0.00051 0.00328 0.00380 2.83464 R8 2.05407 -0.00032 0.00262 -0.00319 -0.00057 2.05349 R9 2.07188 -0.00140 0.00431 -0.00835 -0.00404 2.06784 R10 2.05415 0.00049 0.00396 -0.00081 0.00315 2.05730 R11 2.07081 -0.00038 0.00449 -0.00434 0.00015 2.07096 A1 1.97318 -0.00197 -0.02242 -0.00518 -0.02695 1.94623 A2 1.85129 0.00573 0.03619 0.01708 0.04786 1.89915 A3 1.86252 0.00660 0.04997 0.02704 0.07229 1.93481 A4 1.97856 -0.00727 -0.03739 -0.05499 -0.09219 1.88637 A5 1.96001 -0.00520 -0.03109 -0.02948 -0.05952 1.90048 A6 1.82718 0.00372 0.02319 0.05590 0.06833 1.89552 A7 2.34736 -0.01001 0.00500 -0.03940 -0.03793 2.30942 A8 1.90108 0.00768 -0.00876 0.05063 0.03834 1.93942 A9 2.01523 0.00288 0.00231 0.01917 0.01792 2.03315 A10 2.20030 -0.00147 -0.00346 -0.00692 -0.01044 2.18986 A11 2.05538 0.00131 0.00310 0.00563 0.00866 2.06405 A12 2.02737 0.00016 0.00037 0.00138 0.00168 2.02905 A13 1.91422 0.00020 -0.00228 0.00739 0.00505 1.91927 A14 1.97400 0.00063 0.00278 -0.00281 -0.00006 1.97395 A15 1.91788 0.00060 -0.00318 0.00698 0.00372 1.92160 A16 1.89610 -0.00065 0.00043 -0.00482 -0.00439 1.89170 A17 1.83505 0.00164 0.00745 0.01616 0.02349 1.85854 A18 1.92131 -0.00235 -0.00484 -0.02153 -0.02641 1.89490 D1 -2.24124 0.00014 -0.10016 -0.01799 -0.11873 -2.35997 D2 0.67182 0.00434 -0.10920 0.16341 0.05413 0.72595 D3 -0.06257 -0.00621 -0.13498 -0.07862 -0.21829 -0.28086 D4 2.85049 -0.00201 -0.14401 0.10279 -0.04543 2.80506 D5 1.87870 0.00328 -0.08399 0.00334 -0.07612 1.80258 D6 -1.49143 0.00748 -0.09303 0.18474 0.09675 -1.39468 D7 -0.19197 0.00306 -0.01353 0.11891 0.10508 -0.08689 D8 2.96783 0.00324 -0.00099 0.11210 0.11085 3.07868 D9 -3.09391 -0.00166 -0.00314 -0.07367 -0.07655 3.11272 D10 0.06589 -0.00149 0.00940 -0.08048 -0.07077 -0.00489 D11 -2.30485 0.00147 -0.03132 0.04168 0.01039 -2.29447 D12 -0.18540 0.00121 -0.03051 0.03889 0.00834 -0.17706 D13 1.96932 -0.00095 -0.03722 0.01409 -0.02317 1.94615 D14 0.81879 0.00131 -0.04371 0.04843 0.00478 0.82357 D15 2.93825 0.00105 -0.04290 0.04564 0.00273 2.94098 D16 -1.19022 -0.00111 -0.04961 0.02085 -0.02877 -1.21900 Item Value Threshold Converged? Maximum Force 0.023273 0.000450 NO RMS Force 0.005162 0.000300 NO Maximum Displacement 0.179721 0.001800 NO RMS Displacement 0.055673 0.001200 NO Predicted change in Energy=-4.484070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.032253 0.034427 -0.035623 2 6 0 0.096979 0.103173 1.833483 3 6 0 1.103056 0.024866 2.696771 4 6 0 2.533247 -0.257539 2.343388 5 1 0 2.931389 -1.041290 2.995012 6 1 0 2.663645 -0.571686 1.309212 7 1 0 3.147201 0.633378 2.517558 8 1 0 0.885312 0.153020 3.753653 9 17 0 -1.557694 0.413783 2.537781 10 17 0 -1.179974 1.484744 -0.794865 11 1 0 1.393071 0.249620 -0.567534 12 1 0 -0.450728 -1.281519 -0.496526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.871490 0.000000 3 C 2.934738 1.328001 0.000000 4 C 3.464089 2.515058 1.500027 0.000000 5 H 4.329770 3.269988 2.137390 1.094256 0.000000 6 H 3.016650 2.705193 2.171781 1.088674 1.770349 7 H 4.071901 3.170635 2.140312 1.095905 1.754722 8 H 3.885922 2.076296 1.086662 2.207509 2.487637 9 Cl 3.048647 1.824954 2.693719 4.150212 4.741114 10 Cl 2.036997 3.232269 4.419840 5.164513 6.135741 11 H 1.476842 2.732431 3.284860 3.167124 4.089572 12 H 1.475608 2.765194 3.783917 4.244733 4.866956 6 7 8 9 10 6 H 0.000000 7 H 1.773727 0.000000 8 H 3.108530 2.621986 0.000000 9 Cl 4.505578 4.710060 2.741281 0.000000 10 Cl 4.840397 5.515561 5.169905 3.520818 0.000000 11 H 2.410617 3.569599 4.351988 4.286833 2.863174 12 H 3.669315 5.069184 4.680483 3.647799 2.876285 11 12 11 H 0.000000 12 H 2.397713 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.609917 0.928442 0.520290 2 6 0 -0.800378 -0.226734 0.097073 3 6 0 -2.066136 -0.006780 -0.239177 4 6 0 -2.739438 1.333385 -0.265687 5 1 0 -3.697656 1.280591 0.260076 6 1 0 -2.141131 2.121026 0.189134 7 1 0 -2.966852 1.620231 -1.298648 8 1 0 -2.685281 -0.861048 -0.499409 9 17 0 -0.246343 -1.965538 0.089068 10 17 0 2.333526 0.376819 -0.414719 11 1 0 0.260565 2.291181 0.070892 12 1 0 0.845127 0.958830 1.976713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2772627 1.2372187 0.8600174 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 410.2959084536 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 1.80D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999976 -0.001076 0.002231 0.006480 Ang= -0.79 deg. ExpMin= 3.31D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=319133320. 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) = -1327.97413470 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0025 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 14 0.012839925 -0.012366623 0.003190551 2 6 -0.016489173 0.006751583 0.005919030 3 6 0.003040303 -0.003071953 -0.002761661 4 6 0.000838429 0.001782848 0.001882471 5 1 -0.000596063 -0.000188054 -0.000881635 6 1 0.000330202 0.000738911 0.000020320 7 1 0.000160199 -0.000622193 -0.000354282 8 1 0.000259751 -0.000079156 -0.000082384 9 17 0.008953777 -0.002999069 -0.003621275 10 17 -0.006400587 0.008280826 -0.004135473 11 1 -0.000514640 0.000804958 -0.000012556 12 1 -0.002422123 0.000967922 0.000836893 ------------------------------------------------------------------- Cartesian Forces: Max 0.016489173 RMS 0.005147814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011246374 RMS 0.002711674 Search for a local minimum. Step number 6 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.43D-03 DEPred=-4.48D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 4.0363D+00 1.1811D+00 Trust test= 1.21D+00 RLast= 3.94D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.00879 0.01576 0.01866 0.02813 Eigenvalues --- 0.06609 0.06939 0.07434 0.07552 0.15784 Eigenvalues --- 0.15988 0.15998 0.15999 0.16019 0.16416 Eigenvalues --- 0.17364 0.17499 0.21068 0.22129 0.22649 Eigenvalues --- 0.24426 0.25335 0.31205 0.31804 0.32206 Eigenvalues --- 0.32366 0.32993 0.34298 0.45544 0.56922 RFO step: Lambda=-1.73772767D-03 EMin= 6.64388027D-03 Quartic linear search produced a step of 0.47775. Iteration 1 RMS(Cart)= 0.08722582 RMS(Int)= 0.00405307 Iteration 2 RMS(Cart)= 0.00427580 RMS(Int)= 0.00119880 Iteration 3 RMS(Cart)= 0.00001076 RMS(Int)= 0.00119878 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53660 0.00008 -0.01072 0.00400 -0.00672 3.52988 R2 3.84937 0.01125 0.03636 0.00180 0.03816 3.88753 R3 2.79083 -0.00035 0.00028 -0.00419 -0.00392 2.78691 R4 2.78849 -0.00033 -0.00034 -0.00318 -0.00352 2.78497 R5 2.50956 0.00172 -0.00102 0.00499 0.00396 2.51352 R6 3.44866 -0.01003 -0.01723 -0.03319 -0.05042 3.39824 R7 2.83464 0.00022 0.00181 0.00013 0.00195 2.83659 R8 2.05349 -0.00014 -0.00027 -0.00004 -0.00031 2.05318 R9 2.06784 -0.00061 -0.00193 -0.00088 -0.00280 2.06504 R10 2.05730 -0.00019 0.00151 -0.00108 0.00042 2.05772 R11 2.07096 -0.00047 0.00007 -0.00142 -0.00135 2.06961 A1 1.94623 -0.00083 -0.01287 -0.00334 -0.01613 1.93011 A2 1.89915 0.00106 0.02287 0.00328 0.02414 1.92329 A3 1.93481 -0.00118 0.03454 -0.02523 0.00736 1.94217 A4 1.88637 -0.00066 -0.04404 0.01308 -0.03091 1.85546 A5 1.90048 -0.00036 -0.02844 -0.00029 -0.02862 1.87187 A6 1.89552 0.00207 0.03265 0.01398 0.04296 1.93847 A7 2.30942 -0.00638 -0.01812 -0.02272 -0.04422 2.26520 A8 1.93942 0.00360 0.01832 0.01061 0.02553 1.96495 A9 2.03315 0.00283 0.00856 0.01338 0.01856 2.05172 A10 2.18986 0.00136 -0.00499 0.01170 0.00657 2.19643 A11 2.06405 -0.00045 0.00414 -0.00447 -0.00047 2.06358 A12 2.02905 -0.00090 0.00080 -0.00656 -0.00590 2.02315 A13 1.91927 -0.00025 0.00241 -0.00375 -0.00139 1.91788 A14 1.97395 0.00010 -0.00003 -0.00015 -0.00019 1.97375 A15 1.92160 0.00081 0.00178 0.00672 0.00845 1.93005 A16 1.89170 -0.00013 -0.00210 -0.00121 -0.00331 1.88839 A17 1.85854 0.00016 0.01122 -0.00155 0.00958 1.86812 A18 1.89490 -0.00071 -0.01262 -0.00023 -0.01286 1.88203 D1 -2.35997 -0.00013 -0.05672 0.05089 -0.00595 -2.36592 D2 0.72595 0.00130 0.02586 0.08122 0.10715 0.83310 D3 -0.28086 -0.00077 -0.10429 0.06711 -0.03872 -0.31958 D4 2.80506 0.00066 -0.02170 0.09745 0.07438 2.87944 D5 1.80258 0.00172 -0.03637 0.07110 0.03612 1.83870 D6 -1.39468 0.00315 0.04622 0.10144 0.14922 -1.24546 D7 -0.08689 0.00219 0.05020 0.08710 0.13712 0.05022 D8 3.07868 0.00177 0.05296 0.05230 0.10504 -3.09947 D9 3.11272 0.00070 -0.03657 0.05562 0.01928 3.13200 D10 -0.00489 0.00029 -0.03381 0.02083 -0.01280 -0.01769 D11 -2.29447 0.00054 0.00496 0.04466 0.04967 -2.24480 D12 -0.17706 0.00027 0.00398 0.04030 0.04430 -0.13276 D13 1.94615 0.00002 -0.01107 0.04478 0.03370 1.97985 D14 0.82357 0.00095 0.00228 0.07885 0.08115 0.90472 D15 2.94098 0.00068 0.00131 0.07449 0.07578 3.01676 D16 -1.21900 0.00043 -0.01375 0.07897 0.06518 -1.15382 Item Value Threshold Converged? Maximum Force 0.011246 0.000450 NO RMS Force 0.002712 0.000300 NO Maximum Displacement 0.298138 0.001800 NO RMS Displacement 0.087471 0.001200 NO Predicted change in Energy=-1.538440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.051880 -0.008745 -0.010950 2 6 0 0.075915 0.133505 1.851405 3 6 0 1.092143 0.013672 2.701160 4 6 0 2.527591 -0.217232 2.327871 5 1 0 2.924939 -1.067764 2.887210 6 1 0 2.666306 -0.413918 1.265906 7 1 0 3.138479 0.653025 2.590377 8 1 0 0.885103 0.094367 3.764690 9 17 0 -1.562743 0.392113 2.545453 10 17 0 -1.066742 1.506849 -0.837811 11 1 0 1.416079 0.141494 -0.550703 12 1 0 -0.551191 -1.282389 -0.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.867935 0.000000 3 C 2.904857 1.330099 0.000000 4 C 3.412140 2.522053 1.501057 0.000000 5 H 4.216079 3.260809 2.136179 1.092772 0.000000 6 H 2.937644 2.711569 2.172735 1.088898 1.767210 7 H 4.090469 3.193005 2.146750 1.095190 1.759212 8 H 3.867862 2.077734 1.086496 2.204384 2.506282 9 Cl 3.050064 1.798272 2.686240 4.141192 4.731525 10 Cl 2.057192 3.228563 4.406209 5.090503 6.036384 11 H 1.474770 2.750677 3.270456 3.106498 3.944389 12 H 1.473744 2.767505 3.776459 4.276364 4.818211 6 7 8 9 10 6 H 0.000000 7 H 1.765089 0.000000 8 H 3.110460 2.601695 0.000000 9 Cl 4.491301 4.708671 2.750844 0.000000 10 Cl 4.695809 5.492301 5.194980 3.596544 0.000000 11 H 2.274119 3.618660 4.348192 4.303763 2.847986 12 H 3.744928 5.153310 4.653723 3.571252 2.863925 11 12 11 H 0.000000 12 H 2.430915 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.619051 0.871097 0.574428 2 6 0 -0.790599 -0.243101 0.063911 3 6 0 -2.050932 0.060714 -0.233444 4 6 0 -2.633788 1.443114 -0.282619 5 1 0 -3.544442 1.484219 0.320018 6 1 0 -1.949948 2.208061 0.081960 7 1 0 -2.915346 1.706020 -1.307824 8 1 0 -2.732806 -0.750907 -0.471759 9 17 0 -0.333764 -1.982360 0.071620 10 17 0 2.339830 0.369290 -0.435101 11 1 0 0.319571 2.269174 0.212989 12 1 0 0.905057 0.745919 2.014724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2194893 1.2488407 0.8640768 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 410.1293433607 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 1.67D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999829 -0.009954 0.000600 0.015582 Ang= -2.12 deg. ExpMin= 3.31D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=319133320. 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) = -1327.97603578 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0025 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 14 0.004242006 -0.002521595 -0.000093716 2 6 -0.007492379 -0.000528122 0.003520419 3 6 0.003407382 0.000971944 -0.002103807 4 6 -0.000377045 0.000233507 -0.000135547 5 1 0.000465284 -0.000315640 0.000200147 6 1 -0.000037562 0.000196407 0.000407360 7 1 -0.000494152 -0.000387888 0.000974095 8 1 0.000034840 0.000263512 0.000378803 9 17 0.004241963 -0.001306737 -0.002211541 10 17 -0.003588682 0.005007150 -0.002397322 11 1 -0.000110873 -0.001415239 0.000331285 12 1 -0.000290782 -0.000197297 0.001129825 ------------------------------------------------------------------- Cartesian Forces: Max 0.007492379 RMS 0.002262623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006604117 RMS 0.001525741 Search for a local minimum. Step number 7 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.90D-03 DEPred=-1.54D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 4.0363D+00 9.7958D-01 Trust test= 1.24D+00 RLast= 3.27D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00586 0.00839 0.01598 0.01798 0.02829 Eigenvalues --- 0.06660 0.06973 0.07391 0.07847 0.15662 Eigenvalues --- 0.15995 0.15999 0.16013 0.16153 0.16715 Eigenvalues --- 0.17363 0.17496 0.20848 0.21912 0.22675 Eigenvalues --- 0.24024 0.25506 0.29720 0.31840 0.32224 Eigenvalues --- 0.32394 0.32983 0.34244 0.42929 0.56854 RFO step: Lambda=-7.16623375D-04 EMin= 5.85565093D-03 Quartic linear search produced a step of 0.34091. Iteration 1 RMS(Cart)= 0.08226384 RMS(Int)= 0.00307951 Iteration 2 RMS(Cart)= 0.00327276 RMS(Int)= 0.00023373 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00023371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52988 0.00096 -0.00229 0.00599 0.00370 3.53359 R2 3.88753 0.00660 0.01301 0.00095 0.01396 3.90149 R3 2.78691 -0.00037 -0.00133 -0.00201 -0.00335 2.78356 R4 2.78497 -0.00004 -0.00120 0.00027 -0.00093 2.78405 R5 2.51352 0.00203 0.00135 0.00398 0.00533 2.51885 R6 3.39824 -0.00491 -0.01719 -0.01439 -0.03158 3.36666 R7 2.83659 -0.00074 0.00066 -0.00326 -0.00260 2.83399 R8 2.05318 0.00038 -0.00011 0.00134 0.00123 2.05441 R9 2.06504 0.00052 -0.00096 0.00204 0.00108 2.06612 R10 2.05772 -0.00044 0.00014 -0.00199 -0.00184 2.05588 R11 2.06961 -0.00035 -0.00046 -0.00153 -0.00199 2.06762 A1 1.93011 -0.00007 -0.00550 0.00226 -0.00334 1.92677 A2 1.92329 0.00040 0.00823 0.00394 0.01203 1.93532 A3 1.94217 -0.00254 0.00251 -0.02214 -0.01987 1.92229 A4 1.85546 0.00101 -0.01054 0.01537 0.00483 1.86029 A5 1.87187 0.00105 -0.00976 0.00736 -0.00259 1.86928 A6 1.93847 0.00033 0.01464 -0.00495 0.00943 1.94791 A7 2.26520 0.00007 -0.01508 0.00417 -0.01176 2.25344 A8 1.96495 -0.00072 0.00870 -0.00578 0.00207 1.96702 A9 2.05172 0.00065 0.00633 0.00133 0.00680 2.05851 A10 2.19643 0.00291 0.00224 0.01603 0.01823 2.21466 A11 2.06358 -0.00137 -0.00016 -0.00749 -0.00769 2.05588 A12 2.02315 -0.00153 -0.00201 -0.00848 -0.01053 2.01261 A13 1.91788 0.00042 -0.00047 0.00367 0.00318 1.92106 A14 1.97375 0.00028 -0.00007 0.00395 0.00388 1.97763 A15 1.93005 -0.00097 0.00288 -0.01024 -0.00736 1.92268 A16 1.88839 -0.00008 -0.00113 0.00183 0.00069 1.88908 A17 1.86812 -0.00024 0.00327 -0.00541 -0.00216 1.86596 A18 1.88203 0.00057 -0.00439 0.00593 0.00155 1.88358 D1 -2.36592 0.00008 -0.00203 0.06116 0.05925 -2.30667 D2 0.83310 0.00015 0.03653 0.06726 0.10384 0.93694 D3 -0.31958 0.00153 -0.01320 0.08383 0.07056 -0.24902 D4 2.87944 0.00159 0.02536 0.08993 0.11515 2.99459 D5 1.83870 0.00045 0.01231 0.06477 0.07713 1.91584 D6 -1.24546 0.00052 0.05087 0.07087 0.12172 -1.12374 D7 0.05022 0.00027 0.04674 0.00076 0.04752 0.09774 D8 -3.09947 0.00029 0.03581 0.01145 0.04726 -3.05220 D9 3.13200 0.00016 0.00657 -0.00578 0.00078 3.13278 D10 -0.01769 0.00018 -0.00436 0.00491 0.00052 -0.01717 D11 -2.24480 -0.00001 0.01693 0.04448 0.06141 -2.18338 D12 -0.13276 0.00038 0.01510 0.05212 0.06724 -0.06552 D13 1.97985 0.00061 0.01149 0.05510 0.06659 2.04644 D14 0.90472 -0.00003 0.02767 0.03400 0.06166 0.96638 D15 3.01676 0.00036 0.02583 0.04165 0.06749 3.08425 D16 -1.15382 0.00059 0.02222 0.04463 0.06684 -1.08698 Item Value Threshold Converged? Maximum Force 0.006604 0.000450 NO RMS Force 0.001526 0.000300 NO Maximum Displacement 0.264267 0.001800 NO RMS Displacement 0.082294 0.001200 NO Predicted change in Energy=-5.236515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.042016 -0.031099 -0.012544 2 6 0 0.067539 0.133596 1.849908 3 6 0 1.094504 0.011718 2.690836 4 6 0 2.536982 -0.180374 2.328338 5 1 0 2.932280 -1.072328 2.821857 6 1 0 2.701964 -0.282247 1.257834 7 1 0 3.130738 0.668181 2.681249 8 1 0 0.885657 0.061354 3.756581 9 17 0 -1.560081 0.340220 2.544255 10 17 0 -0.972123 1.554377 -0.861236 11 1 0 1.408552 0.001650 -0.561389 12 1 0 -0.670272 -1.260071 -0.403379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.869894 0.000000 3 C 2.901350 1.332918 0.000000 4 C 3.424451 2.534880 1.499682 0.000000 5 H 4.179906 3.256636 2.137696 1.093346 0.000000 6 H 2.958422 2.731972 2.173439 1.087923 1.767326 7 H 4.157611 3.218711 2.139459 1.094139 1.757421 8 H 3.863494 2.076039 1.087149 2.196630 2.519447 9 Cl 3.040035 1.781560 2.678847 4.135645 4.717379 10 Cl 2.064580 3.232617 4.389528 5.049411 5.975710 11 H 1.472999 2.762260 3.267369 3.107573 3.862840 12 H 1.473253 2.750268 3.782334 4.349080 4.838985 6 7 8 9 10 6 H 0.000000 7 H 1.764446 0.000000 8 H 3.108178 2.562220 0.000000 9 Cl 4.495261 4.704265 2.743926 0.000000 10 Cl 4.621965 5.492542 5.196604 3.662955 0.000000 11 H 2.250130 3.731608 4.349926 4.309575 2.858056 12 H 3.884295 5.261252 4.633826 3.470049 2.867379 11 12 11 H 0.000000 12 H 2.436886 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.651960 0.801934 0.631129 2 6 0 -0.787883 -0.241460 0.052610 3 6 0 -2.032615 0.132950 -0.242568 4 6 0 -2.563234 1.534747 -0.292116 5 1 0 -3.436345 1.628649 0.359240 6 1 0 -1.832397 2.282564 0.008257 7 1 0 -2.895186 1.776697 -1.306220 8 1 0 -2.752623 -0.645387 -0.482719 9 17 0 -0.418530 -1.984312 0.054331 10 17 0 2.345224 0.362758 -0.465444 11 1 0 0.378078 2.234650 0.426095 12 1 0 0.959629 0.504745 2.040914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1839369 1.2450212 0.8660698 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 409.7061213887 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 1.66D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999831 -0.011112 -0.000697 0.014599 Ang= -2.10 deg. ExpMin= 3.31D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=319133320. 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) = -1327.97673707 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0025 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 14 0.001137835 -0.000932191 0.001269591 2 6 0.000528751 -0.003153983 0.000719222 3 6 0.001030414 0.001314177 -0.000829609 4 6 -0.000721737 0.000302447 -0.000580833 5 1 0.000157349 -0.000222466 0.000279075 6 1 -0.000126928 0.000022738 -0.000233713 7 1 -0.000000682 -0.000024157 0.000800441 8 1 -0.000102805 0.000440765 0.000355412 9 17 -0.000084286 -0.000041623 -0.000604494 10 17 -0.002101037 0.003728865 -0.001825341 11 1 0.000146413 -0.001203855 0.000189619 12 1 0.000136712 -0.000230716 0.000460630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003728865 RMS 0.001105017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004646248 RMS 0.000884871 Search for a local minimum. Step number 8 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -7.01D-04 DEPred=-5.24D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 4.0363D+00 8.8005D-01 Trust test= 1.34D+00 RLast= 2.93D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.00783 0.01596 0.02255 0.02831 Eigenvalues --- 0.06933 0.07223 0.07521 0.07848 0.15579 Eigenvalues --- 0.15991 0.16000 0.16020 0.16102 0.16776 Eigenvalues --- 0.17369 0.17478 0.20470 0.22187 0.22701 Eigenvalues --- 0.24143 0.26377 0.28788 0.31917 0.32224 Eigenvalues --- 0.32383 0.32978 0.34341 0.40853 0.57137 RFO step: Lambda=-3.47472834D-04 EMin= 3.58890301D-03 Quartic linear search produced a step of 0.64651. Iteration 1 RMS(Cart)= 0.09480313 RMS(Int)= 0.00395470 Iteration 2 RMS(Cart)= 0.00426584 RMS(Int)= 0.00005748 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00005731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53359 -0.00020 0.00239 -0.00286 -0.00047 3.53312 R2 3.90149 0.00465 0.00903 0.00190 0.01093 3.91242 R3 2.78356 0.00004 -0.00216 0.00132 -0.00085 2.78272 R4 2.78405 0.00000 -0.00060 0.00005 -0.00055 2.78349 R5 2.51885 -0.00012 0.00344 -0.00169 0.00175 2.52060 R6 3.36666 -0.00016 -0.02042 0.00289 -0.01753 3.34913 R7 2.83399 -0.00074 -0.00168 -0.00263 -0.00431 2.82968 R8 2.05441 0.00039 0.00080 0.00086 0.00166 2.05607 R9 2.06612 0.00036 0.00070 0.00032 0.00102 2.06714 R10 2.05588 0.00021 -0.00119 0.00093 -0.00026 2.05562 R11 2.06762 0.00024 -0.00128 0.00091 -0.00038 2.06725 A1 1.92677 0.00024 -0.00216 0.00274 0.00049 1.92726 A2 1.93532 -0.00012 0.00778 -0.00246 0.00530 1.94061 A3 1.92229 -0.00110 -0.01285 -0.00580 -0.01871 1.90358 A4 1.86029 0.00062 0.00312 0.00527 0.00835 1.86864 A5 1.86928 0.00070 -0.00168 0.00597 0.00416 1.87343 A6 1.94791 -0.00025 0.00610 -0.00495 0.00117 1.94907 A7 2.25344 0.00132 -0.00760 0.00591 -0.00188 2.25156 A8 1.96702 -0.00166 0.00134 -0.00633 -0.00517 1.96185 A9 2.05851 0.00039 0.00439 0.00319 0.00740 2.06591 A10 2.21466 0.00055 0.01178 -0.00122 0.01055 2.22521 A11 2.05588 -0.00036 -0.00497 -0.00034 -0.00534 2.05055 A12 2.01261 -0.00019 -0.00681 0.00149 -0.00534 2.00727 A13 1.92106 -0.00002 0.00205 -0.00176 0.00028 1.92134 A14 1.97763 -0.00001 0.00251 -0.00019 0.00231 1.97994 A15 1.92268 -0.00042 -0.00476 -0.00094 -0.00571 1.91697 A16 1.88908 0.00015 0.00044 0.00162 0.00205 1.89113 A17 1.86596 -0.00016 -0.00140 -0.00228 -0.00369 1.86227 A18 1.88358 0.00047 0.00100 0.00355 0.00456 1.88814 D1 -2.30667 0.00072 0.03830 0.07533 0.11369 -2.19298 D2 0.93694 0.00007 0.06713 0.04183 0.10898 1.04592 D3 -0.24902 0.00157 0.04562 0.08205 0.12771 -0.12131 D4 2.99459 0.00091 0.07445 0.04854 0.12300 3.11760 D5 1.91584 0.00038 0.04987 0.06989 0.11971 2.03555 D6 -1.12374 -0.00027 0.07870 0.03638 0.11500 -1.00874 D7 0.09774 -0.00019 0.03072 -0.00860 0.02213 0.11988 D8 -3.05220 -0.00030 0.03056 -0.02029 0.01029 -3.04192 D9 3.13278 0.00039 0.00050 0.02594 0.02643 -3.12398 D10 -0.01717 0.00028 0.00034 0.01426 0.01458 -0.00259 D11 -2.18338 -0.00007 0.03970 0.02084 0.06054 -2.12284 D12 -0.06552 0.00009 0.04347 0.02151 0.06499 -0.00053 D13 2.04644 0.00039 0.04305 0.02527 0.06831 2.11475 D14 0.96638 0.00004 0.03986 0.03228 0.07214 1.03853 D15 3.08425 0.00020 0.04363 0.03295 0.07659 -3.12234 D16 -1.08698 0.00050 0.04321 0.03671 0.07991 -1.00707 Item Value Threshold Converged? Maximum Force 0.004646 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.328272 0.001800 NO RMS Displacement 0.095024 0.001200 NO Predicted change in Energy=-3.379122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.027707 -0.059285 -0.012571 2 6 0 0.060434 0.102615 1.849766 3 6 0 1.096803 0.000523 2.683231 4 6 0 2.544515 -0.134294 2.325224 5 1 0 2.953493 -1.053742 2.754098 6 1 0 2.725765 -0.146437 1.252714 7 1 0 3.112634 0.694311 2.758070 8 1 0 0.888135 0.034339 3.750525 9 17 0 -1.561827 0.279794 2.541044 10 17 0 -0.835060 1.616877 -0.868438 11 1 0 1.389645 -0.172064 -0.561033 12 1 0 -0.804487 -1.217659 -0.380318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.869647 0.000000 3 C 2.900670 1.333846 0.000000 4 C 3.435874 2.540245 1.497403 0.000000 5 H 4.147726 3.244190 2.136305 1.093884 0.000000 6 H 2.981285 2.742716 2.172900 1.087785 1.768960 7 H 4.214396 3.238989 2.133195 1.093939 1.755287 8 H 3.861345 2.074279 1.088027 2.191692 2.538206 9 Cl 3.026969 1.772284 2.677036 4.132807 4.712943 10 Cl 2.070361 3.237828 4.354198 4.968662 5.882866 11 H 1.472550 2.766623 3.262022 3.108960 3.770023 12 H 1.472962 2.732121 3.805811 4.439533 4.896310 6 7 8 9 10 6 H 0.000000 7 H 1.767094 0.000000 8 H 3.106224 2.523674 0.000000 9 Cl 4.497212 4.697820 2.743247 0.000000 10 Cl 4.504225 5.439392 5.177707 3.733705 0.000000 11 H 2.252899 3.838716 4.345532 4.305606 2.871257 12 H 4.034476 5.371122 4.636413 3.369019 2.876420 11 12 11 H 0.000000 12 H 2.437241 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.692327 0.703836 0.702434 2 6 0 -0.793679 -0.233989 0.063803 3 6 0 -2.006105 0.226104 -0.248420 4 6 0 -2.453534 1.654151 -0.300409 5 1 0 -3.292444 1.810121 0.384051 6 1 0 -1.668398 2.363137 -0.047074 7 1 0 -2.818026 1.892622 -1.303893 8 1 0 -2.766904 -0.504301 -0.515809 9 17 0 -0.521052 -1.984696 0.022693 10 17 0 2.338586 0.357377 -0.504294 11 1 0 0.448801 2.156090 0.694649 12 1 0 1.026234 0.215461 2.051363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1327242 1.2480978 0.8723251 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 409.4185339374 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 1.74D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999695 -0.015757 -0.001187 0.018962 Ang= -2.83 deg. ExpMin= 3.31D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=319133320. 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) = -1327.97716063 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0025 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 14 -0.000239837 -0.000731334 0.001920120 2 6 0.004854598 -0.002943963 -0.001628588 3 6 -0.001024488 0.002097482 0.000865783 4 6 -0.000307309 -0.000394067 -0.000600225 5 1 0.000259015 -0.000237129 0.000096788 6 1 -0.000070301 -0.000051312 -0.000303396 7 1 0.000033190 0.000111949 0.000241602 8 1 -0.000096648 0.000262629 0.000093162 9 17 -0.002759022 0.000095980 0.000882175 10 17 -0.000955098 0.002459632 -0.001312224 11 1 0.000114735 -0.000658222 -0.000018275 12 1 0.000191165 -0.000011645 -0.000236921 ------------------------------------------------------------------- Cartesian Forces: Max 0.004854598 RMS 0.001333215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002931772 RMS 0.000775781 Search for a local minimum. Step number 9 out of a maximum of 55 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 8 9 DE= -4.24D-04 DEPred=-3.38D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 4.0363D+00 1.0242D+00 Trust test= 1.25D+00 RLast= 3.41D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00251 0.00762 0.01622 0.02141 0.02988 Eigenvalues --- 0.06914 0.07312 0.07505 0.07854 0.15747 Eigenvalues --- 0.15970 0.15999 0.16050 0.16083 0.16829 Eigenvalues --- 0.17367 0.17483 0.20719 0.22717 0.23124 Eigenvalues --- 0.24525 0.25861 0.30163 0.31871 0.32224 Eigenvalues --- 0.32380 0.32991 0.34362 0.37958 0.57252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-3.44669228D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.88263 -0.88263 Iteration 1 RMS(Cart)= 0.07876129 RMS(Int)= 0.00284068 Iteration 2 RMS(Cart)= 0.00308192 RMS(Int)= 0.00003334 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00003324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53312 -0.00043 -0.00041 -0.00093 -0.00134 3.53178 R2 3.91242 0.00293 0.00964 -0.00191 0.00774 3.92015 R3 2.78272 0.00016 -0.00075 0.00125 0.00050 2.78322 R4 2.78349 -0.00004 -0.00049 -0.00041 -0.00089 2.78260 R5 2.52060 -0.00083 0.00155 -0.00208 -0.00053 2.52008 R6 3.34913 0.00288 -0.01547 0.01626 0.00079 3.34992 R7 2.82968 0.00010 -0.00380 0.00229 -0.00151 2.82817 R8 2.05607 0.00012 0.00146 -0.00064 0.00082 2.05690 R9 2.06714 0.00033 0.00090 0.00054 0.00144 2.06858 R10 2.05562 0.00029 -0.00023 0.00039 0.00016 2.05578 R11 2.06725 0.00020 -0.00033 0.00005 -0.00029 2.06696 A1 1.92726 0.00038 0.00043 0.00294 0.00333 1.93059 A2 1.94061 -0.00025 0.00468 -0.00541 -0.00079 1.93982 A3 1.90358 0.00042 -0.01651 0.00751 -0.00905 1.89454 A4 1.86864 0.00001 0.00737 -0.00060 0.00673 1.87537 A5 1.87343 0.00001 0.00367 0.00179 0.00544 1.87887 A6 1.94907 -0.00056 0.00103 -0.00609 -0.00512 1.94395 A7 2.25156 0.00153 -0.00166 0.00754 0.00579 2.25735 A8 1.96185 -0.00120 -0.00456 -0.00254 -0.00719 1.95465 A9 2.06591 -0.00028 0.00653 -0.00331 0.00314 2.06905 A10 2.22521 -0.00109 0.00931 -0.00926 0.00002 2.22523 A11 2.05055 0.00044 -0.00471 0.00394 -0.00079 2.04976 A12 2.00727 0.00065 -0.00471 0.00558 0.00085 2.00812 A13 1.92134 0.00024 0.00025 0.00290 0.00314 1.92448 A14 1.97994 -0.00015 0.00204 -0.00227 -0.00024 1.97971 A15 1.91697 -0.00016 -0.00504 0.00077 -0.00427 1.91270 A16 1.89113 -0.00003 0.00181 -0.00122 0.00058 1.89171 A17 1.86227 -0.00008 -0.00326 0.00030 -0.00297 1.85930 A18 1.88814 0.00018 0.00402 -0.00040 0.00362 1.89176 D1 -2.19298 0.00078 0.10035 0.02709 0.12740 -2.06558 D2 1.04592 0.00025 0.09619 0.00613 0.10234 1.14826 D3 -0.12131 0.00088 0.11272 0.02479 0.13747 0.01616 D4 3.11760 0.00035 0.10856 0.00383 0.11241 -3.05318 D5 2.03555 0.00029 0.10566 0.01865 0.12430 2.15984 D6 -1.00874 -0.00024 0.10150 -0.00230 0.09924 -0.90949 D7 0.11988 -0.00067 0.01954 -0.04043 -0.02093 0.09894 D8 -3.04192 -0.00055 0.00908 -0.02409 -0.01505 -3.05697 D9 -3.12398 -0.00015 0.02333 -0.01832 0.00505 -3.11893 D10 -0.00259 -0.00003 0.01287 -0.00198 0.01093 0.00834 D11 -2.12284 0.00005 0.05344 -0.00608 0.04736 -2.07548 D12 -0.00053 0.00008 0.05736 -0.00711 0.05026 0.04973 D13 2.11475 0.00010 0.06029 -0.00862 0.05166 2.16641 D14 1.03853 -0.00006 0.06367 -0.02206 0.04161 1.08014 D15 -3.12234 -0.00003 0.06760 -0.02309 0.04452 -3.07783 D16 -1.00707 -0.00002 0.07053 -0.02460 0.04592 -0.96115 Item Value Threshold Converged? Maximum Force 0.002932 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.273952 0.001800 NO RMS Displacement 0.079007 0.001200 NO Predicted change in Energy=-1.873706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.016228 -0.079637 -0.011129 2 6 0 0.056873 0.063957 1.851841 3 6 0 1.098239 -0.002233 2.682248 4 6 0 2.547359 -0.096897 2.320432 5 1 0 2.976095 -1.024817 2.712090 6 1 0 2.728779 -0.060751 1.248405 7 1 0 3.097232 0.723034 2.791305 8 1 0 0.890741 0.026898 3.750352 9 17 0 -1.569608 0.206053 2.542375 10 17 0 -0.699073 1.671271 -0.863203 11 1 0 1.364123 -0.317033 -0.555195 12 1 0 -0.909231 -1.164870 -0.377211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.868938 0.000000 3 C 2.903622 1.333567 0.000000 4 C 3.441381 2.539285 1.496603 0.000000 5 H 4.131598 3.232230 2.138437 1.094644 0.000000 6 H 2.990772 2.742037 2.172093 1.087870 1.770017 7 H 4.241522 3.249733 2.129291 1.093787 1.753834 8 H 3.863272 2.073898 1.088462 2.191889 2.555933 9 Cl 3.019417 1.772701 2.679618 4.134060 4.712458 10 Cl 2.074455 3.244438 4.312908 4.878655 5.792967 11 H 1.472816 2.765480 3.263561 3.117328 3.711409 12 H 1.472488 2.722508 3.839525 4.512855 4.965798 6 7 8 9 10 6 H 0.000000 7 H 1.769355 0.000000 8 H 3.105769 2.504592 0.000000 9 Cl 4.496851 4.701982 2.746748 0.000000 10 Cl 4.382803 5.354113 5.149404 3.808235 0.000000 11 H 2.276167 3.909536 4.345125 4.298294 2.881840 12 H 4.134830 5.445680 4.658003 3.292342 2.885143 11 12 11 H 0.000000 12 H 2.432826 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.733048 0.594912 0.761157 2 6 0 -0.804274 -0.217383 0.075775 3 6 0 -1.971313 0.332013 -0.262728 4 6 0 -2.319720 1.787267 -0.288605 5 1 0 -3.138546 1.993529 0.407977 6 1 0 -1.483840 2.436690 -0.037576 7 1 0 -2.681795 2.060029 -1.284030 8 1 0 -2.771218 -0.339042 -0.570276 9 17 0 -0.640694 -1.980336 -0.012024 10 17 0 2.333014 0.340593 -0.534526 11 1 0 0.534388 2.043433 0.938662 12 1 0 1.080750 -0.059160 2.033758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0818961 1.2525771 0.8774145 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 408.9557603908 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 1.86D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999593 -0.017134 -0.001013 0.022776 Ang= -3.27 deg. ExpMin= 3.31D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=319133320. 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) = -1327.97741743 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0025 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 14 -0.000382352 -0.001294841 0.001907585 2 6 0.004776322 -0.001515622 -0.002236050 3 6 -0.001737060 0.001090092 0.001486297 4 6 0.000066172 -0.000383051 -0.000210033 5 1 -0.000086914 -0.000051569 -0.000040466 6 1 0.000027698 -0.000051034 -0.000263769 7 1 0.000224065 0.000265303 -0.000247593 8 1 0.000007628 0.000153153 -0.000136540 9 17 -0.002716216 0.000128943 0.001261125 10 17 -0.000314604 0.001375269 -0.000738263 11 1 0.000131109 0.000032600 -0.000186895 12 1 0.000004152 0.000250758 -0.000595398 ------------------------------------------------------------------- Cartesian Forces: Max 0.004776322 RMS 0.001230195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002993759 RMS 0.000691011 Search for a local minimum. Step number 10 out of a maximum of 55 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 9 10 DE= -2.57D-04 DEPred=-1.87D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 4.0363D+00 9.3923D-01 Trust test= 1.37D+00 RLast= 3.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00737 0.01615 0.01935 0.02888 Eigenvalues --- 0.06907 0.07353 0.07561 0.08013 0.15717 Eigenvalues --- 0.15985 0.16000 0.16050 0.16208 0.16959 Eigenvalues --- 0.17362 0.17501 0.20817 0.22596 0.22784 Eigenvalues --- 0.24409 0.25476 0.30487 0.31920 0.32244 Eigenvalues --- 0.32413 0.33011 0.34102 0.34454 0.57046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-2.34931375D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.20330 -2.00000 0.79670 Iteration 1 RMS(Cart)= 0.05181501 RMS(Int)= 0.00123982 Iteration 2 RMS(Cart)= 0.00141765 RMS(Int)= 0.00010234 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00010234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53178 -0.00040 -0.00124 -0.00162 -0.00286 3.52892 R2 3.92015 0.00157 0.00060 0.00737 0.00798 3.92813 R3 2.78322 0.00018 0.00128 0.00048 0.00176 2.78497 R4 2.78260 -0.00004 -0.00064 -0.00044 -0.00107 2.78153 R5 2.52008 -0.00085 -0.00203 -0.00054 -0.00257 2.51751 R6 3.34992 0.00299 0.01491 0.00094 0.01585 3.36577 R7 2.82817 0.00042 0.00161 -0.00001 0.00160 2.82977 R8 2.05690 -0.00013 -0.00033 -0.00052 -0.00085 2.05605 R9 2.06858 -0.00001 0.00092 -0.00099 -0.00008 2.06850 R10 2.05578 0.00026 0.00040 0.00042 0.00082 2.05659 R11 2.06696 0.00021 -0.00004 0.00055 0.00051 2.06747 A1 1.93059 -0.00005 0.00362 -0.00409 -0.00044 1.93015 A2 1.93982 -0.00006 -0.00517 0.00215 -0.00299 1.93683 A3 1.89454 0.00129 0.00402 0.00600 0.01004 1.90458 A4 1.87537 -0.00038 0.00145 -0.00484 -0.00335 1.87201 A5 1.87887 -0.00043 0.00323 -0.00329 -0.00004 1.87883 A6 1.94395 -0.00041 -0.00709 0.00369 -0.00338 1.94057 A7 2.25735 0.00094 0.00846 0.00108 0.00915 2.26650 A8 1.95465 -0.00029 -0.00454 0.00077 -0.00416 1.95049 A9 2.06905 -0.00062 -0.00212 -0.00059 -0.00310 2.06595 A10 2.22523 -0.00154 -0.00837 -0.00310 -0.01147 2.21376 A11 2.04976 0.00074 0.00330 0.00178 0.00507 2.05483 A12 2.00812 0.00080 0.00527 0.00117 0.00644 2.01456 A13 1.92448 -0.00011 0.00356 -0.00421 -0.00064 1.92384 A14 1.97971 -0.00012 -0.00213 -0.00030 -0.00242 1.97728 A15 1.91270 0.00035 -0.00059 0.00449 0.00390 1.91660 A16 1.89171 -0.00000 -0.00093 -0.00024 -0.00117 1.89054 A17 1.85930 0.00008 -0.00063 0.00178 0.00116 1.86046 A18 1.89176 -0.00019 0.00073 -0.00138 -0.00066 1.89110 D1 -2.06558 0.00064 0.06272 0.04488 0.10761 -1.95797 D2 1.14826 0.00026 0.03632 0.02355 0.05987 1.20814 D3 0.01616 0.00009 0.06367 0.03754 0.10121 0.11737 D4 -3.05318 -0.00029 0.03727 0.01621 0.05347 -2.99971 D5 2.15984 0.00041 0.05419 0.04762 0.10182 2.26166 D6 -0.90949 0.00004 0.02780 0.02629 0.05408 -0.85541 D7 0.09894 -0.00059 -0.04282 -0.00780 -0.05061 0.04834 D8 -3.05697 -0.00053 -0.02631 -0.02040 -0.04671 -3.10368 D9 -3.11893 -0.00018 -0.01498 0.01477 -0.00021 -3.11914 D10 0.00834 -0.00012 0.00154 0.00217 0.00369 0.01204 D11 -2.07548 0.00007 0.00875 -0.00731 0.00144 -2.07405 D12 0.04973 -0.00010 0.00870 -0.01095 -0.00225 0.04749 D13 2.16641 -0.00017 0.00775 -0.00968 -0.00192 2.16449 D14 1.08014 0.00002 -0.00740 0.00503 -0.00238 1.07776 D15 -3.07783 -0.00016 -0.00746 0.00140 -0.00606 -3.08389 D16 -0.96115 -0.00023 -0.00841 0.00266 -0.00574 -0.96689 Item Value Threshold Converged? Maximum Force 0.002994 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.181068 0.001800 NO RMS Displacement 0.051800 0.001200 NO Predicted change in Energy=-1.034612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.012207 -0.092175 -0.006846 2 6 0 0.056555 0.021135 1.856608 3 6 0 1.096303 -0.004661 2.689095 4 6 0 2.544384 -0.078392 2.314963 5 1 0 2.994542 -0.989330 2.722033 6 1 0 2.712250 -0.064860 1.239769 7 1 0 3.085326 0.762714 2.758677 8 1 0 0.891389 0.040833 3.756669 9 17 0 -1.579460 0.146332 2.549476 10 17 0 -0.603256 1.712564 -0.834505 11 1 0 1.350118 -0.388276 -0.549285 12 1 0 -0.962602 -1.120907 -0.404344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.867423 0.000000 3 C 2.907064 1.332207 0.000000 4 C 3.435535 2.531657 1.497448 0.000000 5 H 4.140772 3.225178 2.138685 1.094604 0.000000 6 H 2.974059 2.727747 2.171510 1.088303 1.769588 7 H 4.221731 3.246093 2.133054 1.094057 1.754777 8 H 3.867130 2.075468 1.088013 2.196616 2.560266 9 Cl 3.020773 1.781091 2.683654 4.136615 4.716037 10 Cl 2.078677 3.246286 4.272367 4.799407 5.735273 11 H 1.473745 2.762109 3.270885 3.118687 3.710380 12 H 1.471920 2.730357 3.880008 4.558554 5.044853 6 7 8 9 10 6 H 0.000000 7 H 1.769505 0.000000 8 H 3.108294 2.516040 0.000000 9 Cl 4.492072 4.709981 2.752007 0.000000 10 Cl 4.295862 5.236298 5.109553 3.854527 0.000000 11 H 2.271720 3.908751 4.351529 4.297738 2.882802 12 H 4.162076 5.471604 4.701165 3.272837 2.888378 11 12 11 H 0.000000 12 H 2.430315 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.759586 0.516264 0.798904 2 6 0 -0.815287 -0.198273 0.094290 3 6 0 -1.938677 0.413395 -0.278044 4 6 0 -2.202307 1.887447 -0.273454 5 1 0 -3.036400 2.120660 0.395917 6 1 0 -1.341303 2.477606 0.034424 7 1 0 -2.503565 2.213401 -1.273432 8 1 0 -2.758663 -0.206690 -0.634260 9 17 0 -0.734588 -1.972745 -0.036171 10 17 0 2.323540 0.315369 -0.555564 11 1 0 0.606617 1.954859 1.079917 12 1 0 1.124542 -0.227541 2.015502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0436123 1.2601829 0.8826431 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 408.5983463894 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 1.96D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999754 -0.011693 -0.000584 0.018852 Ang= -2.54 deg. ExpMin= 3.31D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=319133320. 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) = -1327.97760928 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0025 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 14 0.000148557 -0.001111097 0.000530921 2 6 0.000699385 0.000279141 -0.000920904 3 6 -0.000157044 0.000459687 0.000459766 4 6 0.000167500 -0.000267180 0.000128531 5 1 -0.000030505 0.000003229 0.000062723 6 1 -0.000000247 -0.000022557 0.000067525 7 1 -0.000025586 0.000125252 -0.000183608 8 1 0.000054903 -0.000138167 -0.000062966 9 17 -0.000540951 -0.000173639 0.000305043 10 17 -0.000054571 0.000380412 -0.000038730 11 1 -0.000105057 0.000176054 -0.000134023 12 1 -0.000156384 0.000288866 -0.000214279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111097 RMS 0.000348880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660048 RMS 0.000244323 Search for a local minimum. Step number 11 out of a maximum of 55 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 9 10 11 DE= -1.92D-04 DEPred=-1.03D-04 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 4.0363D+00 6.5182D-01 Trust test= 1.85D+00 RLast= 2.17D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00641 0.01598 0.01844 0.02782 Eigenvalues --- 0.06931 0.07394 0.07677 0.08000 0.15585 Eigenvalues --- 0.15986 0.16001 0.16035 0.16181 0.16462 Eigenvalues --- 0.17368 0.17489 0.20357 0.21030 0.22927 Eigenvalues --- 0.24155 0.25573 0.29371 0.31917 0.32233 Eigenvalues --- 0.32398 0.32958 0.34247 0.34514 0.57233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-6.99057273D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27930 0.27800 -0.92349 0.36619 Iteration 1 RMS(Cart)= 0.03084105 RMS(Int)= 0.00044772 Iteration 2 RMS(Cart)= 0.00048202 RMS(Int)= 0.00008320 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52892 -0.00012 -0.00138 -0.00006 -0.00143 3.52748 R2 3.92813 0.00036 0.00254 0.00211 0.00465 3.93278 R3 2.78497 -0.00008 0.00108 -0.00112 -0.00004 2.78494 R4 2.78153 -0.00004 -0.00060 -0.00021 -0.00080 2.78072 R5 2.51751 0.00030 -0.00165 0.00147 -0.00018 2.51732 R6 3.36577 0.00060 0.01129 -0.00549 0.00579 3.37157 R7 2.82977 0.00010 0.00118 -0.00063 0.00055 2.83032 R8 2.05605 -0.00008 -0.00039 -0.00011 -0.00049 2.05555 R9 2.06850 0.00001 0.00041 -0.00043 -0.00002 2.06848 R10 2.05659 -0.00007 0.00041 -0.00048 -0.00007 2.05653 R11 2.06747 0.00001 0.00012 -0.00008 0.00005 2.06751 A1 1.93015 -0.00061 0.00156 -0.00496 -0.00340 1.92676 A2 1.93683 0.00037 -0.00321 0.00470 0.00150 1.93834 A3 1.90458 0.00052 0.00461 0.00031 0.00492 1.90950 A4 1.87201 -0.00013 -0.00024 -0.00215 -0.00238 1.86964 A5 1.87883 -0.00016 0.00150 -0.00320 -0.00171 1.87712 A6 1.94057 -0.00004 -0.00423 0.00495 0.00073 1.94131 A7 2.26650 0.00066 0.00647 -0.00085 0.00530 2.27179 A8 1.95049 -0.00022 -0.00328 0.00085 -0.00275 1.94774 A9 2.06595 -0.00044 -0.00183 -0.00018 -0.00233 2.06362 A10 2.21376 0.00013 -0.00705 0.00457 -0.00249 2.21126 A11 2.05483 -0.00002 0.00293 -0.00162 0.00130 2.05613 A12 2.01456 -0.00011 0.00423 -0.00299 0.00123 2.01578 A13 1.92384 -0.00005 0.00147 -0.00173 -0.00026 1.92358 A14 1.97728 -0.00000 -0.00165 0.00073 -0.00092 1.97636 A15 1.91660 0.00002 0.00080 0.00034 0.00114 1.91774 A16 1.89054 0.00003 -0.00075 0.00071 -0.00003 1.89050 A17 1.86046 0.00008 0.00002 0.00084 0.00087 1.86133 A18 1.89110 -0.00008 0.00017 -0.00086 -0.00069 1.89041 D1 -1.95797 0.00012 0.05942 -0.00227 0.05717 -1.90080 D2 1.20814 0.00015 0.03385 0.00709 0.04095 1.24909 D3 0.11737 -0.00019 0.05811 -0.00513 0.05298 0.17035 D4 -2.99971 -0.00016 0.03254 0.00422 0.03676 -2.96295 D5 2.26166 0.00035 0.05387 0.00441 0.05828 2.31994 D6 -0.85541 0.00039 0.02830 0.01376 0.04206 -0.81336 D7 0.04834 -0.00014 -0.03391 0.01192 -0.02198 0.02635 D8 -3.10368 -0.00006 -0.02520 0.00829 -0.01691 -3.12059 D9 -3.11914 -0.00018 -0.00692 0.00206 -0.00486 -3.12399 D10 0.01204 -0.00010 0.00178 -0.00157 0.00021 0.01224 D11 -2.07405 -0.00003 0.00462 -0.01038 -0.00576 -2.07980 D12 0.04749 -0.00002 0.00358 -0.01022 -0.00664 0.04085 D13 2.16449 -0.00011 0.00324 -0.01058 -0.00734 2.15715 D14 1.07776 -0.00011 -0.00389 -0.00683 -0.01072 1.06704 D15 -3.08389 -0.00010 -0.00493 -0.00667 -0.01160 -3.09549 D16 -0.96689 -0.00019 -0.00527 -0.00703 -0.01231 -0.97920 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.102696 0.001800 NO RMS Displacement 0.030862 0.001200 NO Predicted change in Energy=-3.431015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.008420 -0.099716 -0.006734 2 6 0 0.057485 0.000976 1.856567 3 6 0 1.096425 -0.005270 2.690282 4 6 0 2.544981 -0.067398 2.314721 5 1 0 3.006485 -0.966448 2.735260 6 1 0 2.709942 -0.069462 1.239031 7 1 0 3.077192 0.787465 2.742476 8 1 0 0.891069 0.043910 3.757342 9 17 0 -1.582111 0.108376 2.551839 10 17 0 -0.548912 1.734082 -0.817722 11 1 0 1.335983 -0.430800 -0.554298 12 1 0 -0.999203 -1.090737 -0.416451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.866665 0.000000 3 C 2.909737 1.332110 0.000000 4 C 3.438654 2.530260 1.497739 0.000000 5 H 4.154293 3.225618 2.138742 1.094591 0.000000 6 H 2.975074 2.724305 2.171103 1.088267 1.769526 7 H 4.214570 3.243767 2.134148 1.094080 1.755352 8 H 3.868845 2.075970 1.087753 2.197492 2.557432 9 Cl 3.019832 1.784156 2.684517 4.137633 4.716365 10 Cl 2.081138 3.243948 4.247184 4.757069 5.705908 11 H 1.473725 2.762835 3.281122 3.134487 3.728094 12 H 1.471495 2.734052 3.901498 4.589964 5.098457 6 7 8 9 10 6 H 0.000000 7 H 1.769051 0.000000 8 H 3.108543 2.522292 0.000000 9 Cl 4.491860 4.712388 2.752092 0.000000 10 Cl 4.254778 5.169112 5.085414 3.881284 0.000000 11 H 2.287871 3.922333 4.360451 4.295820 2.882523 12 H 4.188243 5.488484 4.720286 3.253982 2.888492 11 12 11 H 0.000000 12 H 2.430558 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.775642 0.466111 0.819780 2 6 0 -0.818708 -0.185911 0.100507 3 6 0 -1.916248 0.463236 -0.284888 4 6 0 -2.134737 1.944757 -0.260796 5 1 0 -2.978743 2.192021 0.390851 6 1 0 -1.264339 2.501627 0.080713 7 1 0 -2.397847 2.298324 -1.262183 8 1 0 -2.748176 -0.126646 -0.663227 9 17 0 -0.792174 -1.963396 -0.051332 10 17 0 2.318403 0.299936 -0.567090 11 1 0 0.655577 1.893484 1.166274 12 1 0 1.146802 -0.338043 1.994885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0259554 1.2629940 0.8854486 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 408.4259014221 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 2.00D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.007428 -0.000522 0.011472 Ang= -1.57 deg. ExpMin= 3.31D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=319133320. 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) = -1327.97764735 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0025 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 14 0.000189955 -0.000465302 -0.000077107 2 6 -0.000390867 0.000554965 -0.000040880 3 6 0.000192096 -0.000081558 -0.000063694 4 6 -0.000000775 -0.000065178 0.000137459 5 1 -0.000055364 0.000050525 0.000079394 6 1 0.000009652 -0.000025808 -0.000041452 7 1 -0.000036957 0.000092879 -0.000111865 8 1 0.000022437 -0.000140820 0.000020373 9 17 0.000129497 -0.000108026 -0.000008368 10 17 0.000054321 -0.000100364 0.000170879 11 1 0.000002285 0.000127354 -0.000047816 12 1 -0.000116280 0.000161334 -0.000016923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554965 RMS 0.000164862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441257 RMS 0.000112338 Search for a local minimum. Step number 12 out of a maximum of 55 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 10 11 12 DE= -3.81D-05 DEPred=-3.43D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 4.0363D+00 3.7653D-01 Trust test= 1.11D+00 RLast= 1.26D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00541 0.01631 0.01914 0.02826 Eigenvalues --- 0.06939 0.07379 0.07684 0.07749 0.15586 Eigenvalues --- 0.15998 0.16002 0.16065 0.16107 0.16472 Eigenvalues --- 0.17370 0.17487 0.20398 0.21055 0.23083 Eigenvalues --- 0.24559 0.25895 0.29211 0.31938 0.32232 Eigenvalues --- 0.32419 0.32962 0.34310 0.35066 0.57248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-1.44124553D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.56196 -1.78118 -0.27762 0.68450 -0.18765 Iteration 1 RMS(Cart)= 0.02056757 RMS(Int)= 0.00023640 Iteration 2 RMS(Cart)= 0.00023096 RMS(Int)= 0.00007901 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52748 -0.00002 -0.00103 0.00040 -0.00063 3.52686 R2 3.93278 -0.00017 0.00372 -0.00222 0.00150 3.93429 R3 2.78494 -0.00001 -0.00085 0.00096 0.00011 2.78505 R4 2.78072 -0.00002 -0.00068 0.00011 -0.00057 2.78016 R5 2.51732 0.00012 0.00087 -0.00080 0.00007 2.51739 R6 3.37157 -0.00013 0.00189 -0.00113 0.00076 3.37233 R7 2.83032 -0.00010 0.00045 -0.00101 -0.00056 2.82976 R8 2.05555 0.00001 -0.00068 0.00069 0.00001 2.05556 R9 2.06848 -0.00003 -0.00054 0.00031 -0.00023 2.06825 R10 2.05653 0.00004 -0.00041 0.00092 0.00051 2.05704 R11 2.06751 0.00001 0.00003 0.00016 0.00019 2.06771 A1 1.92676 -0.00044 -0.00677 0.00155 -0.00522 1.92153 A2 1.93834 0.00019 0.00439 -0.00186 0.00249 1.94083 A3 1.90950 0.00012 0.00647 -0.00354 0.00291 1.91240 A4 1.86964 0.00000 -0.00475 0.00249 -0.00228 1.86736 A5 1.87712 0.00001 -0.00458 0.00258 -0.00199 1.87513 A6 1.94131 0.00011 0.00465 -0.00090 0.00369 1.94500 A7 2.27179 -0.00008 0.00304 -0.00327 0.00006 2.27185 A8 1.94774 0.00011 -0.00078 0.00085 0.00037 1.94811 A9 2.06362 -0.00002 -0.00313 0.00240 -0.00043 2.06319 A10 2.21126 0.00010 0.00059 -0.00122 -0.00062 2.21064 A11 2.05613 -0.00002 0.00031 0.00030 0.00062 2.05675 A12 2.01578 -0.00008 -0.00092 0.00090 -0.00001 2.01578 A13 1.92358 -0.00008 -0.00178 0.00067 -0.00111 1.92247 A14 1.97636 0.00002 -0.00036 0.00025 -0.00011 1.97625 A15 1.91774 -0.00002 0.00197 -0.00182 0.00015 1.91789 A16 1.89050 0.00005 0.00030 0.00059 0.00088 1.89139 A17 1.86133 0.00007 0.00188 -0.00065 0.00123 1.86256 A18 1.89041 -0.00003 -0.00189 0.00093 -0.00095 1.88946 D1 -1.90080 -0.00000 0.02374 -0.00072 0.02303 -1.87777 D2 1.24909 0.00007 0.02043 0.00188 0.02229 1.27137 D3 0.17035 -0.00016 0.01623 0.00219 0.01842 0.18877 D4 -2.96295 -0.00008 0.01292 0.00479 0.01768 -2.94527 D5 2.31994 0.00018 0.02941 -0.00264 0.02682 2.34676 D6 -0.81336 0.00026 0.02611 -0.00004 0.02607 -0.78728 D7 0.02635 0.00005 -0.00869 0.00656 -0.00210 0.02426 D8 -3.12059 0.00005 -0.00677 0.00363 -0.00311 -3.12370 D9 -3.12399 -0.00003 -0.00509 0.00381 -0.00131 -3.12530 D10 0.01224 -0.00003 -0.00318 0.00088 -0.00232 0.00992 D11 -2.07980 -0.00008 -0.02148 -0.00527 -0.02675 -2.10655 D12 0.04085 -0.00006 -0.02265 -0.00384 -0.02649 0.01436 D13 2.15715 -0.00010 -0.02389 -0.00378 -0.02768 2.12947 D14 1.06704 -0.00008 -0.02337 -0.00239 -0.02576 1.04128 D15 -3.09549 -0.00006 -0.02454 -0.00097 -0.02550 -3.12100 D16 -0.97920 -0.00010 -0.02578 -0.00091 -0.02669 -1.00589 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.056203 0.001800 NO RMS Displacement 0.020573 0.001200 NO Predicted change in Energy=-1.983769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.008124 -0.102861 -0.006478 2 6 0 0.056898 -0.007302 1.856768 3 6 0 1.096005 -0.009109 2.690353 4 6 0 2.544296 -0.063093 2.313686 5 1 0 3.016154 -0.946160 2.755733 6 1 0 2.707422 -0.089368 1.237763 7 1 0 3.066901 0.808851 2.718451 8 1 0 0.891245 0.038573 3.757600 9 17 0 -1.583297 0.088508 2.553359 10 17 0 -0.519170 1.746546 -0.804040 11 1 0 1.330801 -0.448114 -0.557267 12 1 0 -1.017622 -1.071495 -0.423619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.866332 0.000000 3 C 2.909497 1.332146 0.000000 4 C 3.437574 2.529632 1.497444 0.000000 5 H 4.170037 3.232150 2.137595 1.094469 0.000000 6 H 2.972293 2.723083 2.170973 1.088537 1.770210 7 H 4.196734 3.235541 2.134075 1.094183 1.756141 8 H 3.868874 2.076392 1.087757 2.197226 2.547288 9 Cl 3.020266 1.784561 2.684577 4.137324 4.718733 10 Cl 2.081934 3.238477 4.231063 4.730733 5.693959 11 H 1.473785 2.764907 3.285558 3.140571 3.750258 12 H 1.471195 2.736286 3.910615 4.604018 5.137639 6 7 8 9 10 6 H 0.000000 7 H 1.768745 0.000000 8 H 3.108770 2.531134 0.000000 9 Cl 4.491403 4.708555 2.752462 0.000000 10 Cl 4.236795 5.113426 5.070996 3.892760 0.000000 11 H 2.290397 3.914631 4.364419 4.296036 2.880941 12 H 4.195321 5.485584 4.728489 3.244687 2.886958 11 12 11 H 0.000000 12 H 2.433425 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.783448 0.440384 0.830531 2 6 0 -0.818802 -0.179738 0.101532 3 6 0 -1.902761 0.490608 -0.286129 4 6 0 -2.094759 1.975349 -0.254234 5 1 0 -2.954681 2.230919 0.372728 6 1 0 -1.225377 2.512757 0.120305 7 1 0 -2.318171 2.343453 -1.260128 8 1 0 -2.742640 -0.081898 -0.673499 9 17 0 -0.823738 -1.957059 -0.058980 10 17 0 2.313761 0.289167 -0.572938 11 1 0 0.682987 1.861800 1.206731 12 1 0 1.157145 -0.395548 1.982044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0174036 1.2662062 0.8877886 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 408.4687754296 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 2.01D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003707 -0.000197 0.006495 Ang= -0.86 deg. ExpMin= 3.31D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=319133320. 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) = -1327.97766198 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0025 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 14 0.000053786 0.000290638 -0.000236748 2 6 -0.000435886 0.000034371 0.000289839 3 6 0.000058583 -0.000072058 -0.000123067 4 6 0.000023720 -0.000010864 -0.000069901 5 1 0.000043515 0.000084789 0.000010900 6 1 0.000000042 -0.000027264 0.000102620 7 1 0.000020450 0.000016024 -0.000006736 8 1 -0.000006607 -0.000077523 -0.000003115 9 17 0.000237147 0.000007547 -0.000097060 10 17 0.000036472 -0.000125529 0.000036028 11 1 -0.000042622 -0.000065207 0.000045210 12 1 0.000011402 -0.000054924 0.000052030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435886 RMS 0.000126190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255410 RMS 0.000075243 Search for a local minimum. Step number 13 out of a maximum of 55 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 10 11 12 13 DE= -1.46D-05 DEPred=-1.98D-06 R= 7.38D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 4.0363D+00 2.5778D-01 Trust test= 7.38D+00 RLast= 8.59D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00336 0.01626 0.01827 0.02928 Eigenvalues --- 0.06912 0.07345 0.07608 0.07867 0.15655 Eigenvalues --- 0.15986 0.16001 0.16062 0.16159 0.16759 Eigenvalues --- 0.17374 0.17498 0.20694 0.21718 0.22452 Eigenvalues --- 0.24920 0.26503 0.29434 0.32024 0.32261 Eigenvalues --- 0.32452 0.32987 0.34253 0.34424 0.57303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-3.49421064D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77881 -1.39670 0.71648 0.04685 -0.18449 RFO-DIIS coefs: 0.03904 Iteration 1 RMS(Cart)= 0.00821635 RMS(Int)= 0.00004142 Iteration 2 RMS(Cart)= 0.00003527 RMS(Int)= 0.00002698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52686 0.00010 -0.00006 0.00071 0.00065 3.52751 R2 3.93429 -0.00013 -0.00022 -0.00057 -0.00079 3.93350 R3 2.78505 -0.00004 0.00039 -0.00069 -0.00030 2.78475 R4 2.78016 0.00001 -0.00016 0.00024 0.00008 2.78024 R5 2.51739 0.00005 -0.00023 0.00042 0.00019 2.51758 R6 3.37233 -0.00026 -0.00062 -0.00056 -0.00118 3.37115 R7 2.82976 0.00007 -0.00067 0.00093 0.00026 2.83002 R8 2.05556 -0.00001 0.00028 -0.00029 -0.00001 2.05555 R9 2.06825 -0.00004 -0.00000 -0.00023 -0.00023 2.06801 R10 2.05704 -0.00010 0.00055 -0.00097 -0.00042 2.05662 R11 2.06771 0.00002 0.00015 -0.00001 0.00013 2.06784 A1 1.92153 0.00011 -0.00155 0.00166 0.00011 1.92165 A2 1.94083 -0.00006 0.00040 -0.00043 -0.00002 1.94081 A3 1.91240 -0.00013 -0.00037 -0.00054 -0.00090 1.91150 A4 1.86736 0.00004 0.00002 0.00048 0.00049 1.86785 A5 1.87513 0.00005 0.00013 0.00034 0.00047 1.87560 A6 1.94500 0.00000 0.00130 -0.00142 -0.00010 1.94490 A7 2.27185 -0.00015 -0.00141 0.00066 -0.00084 2.27101 A8 1.94811 0.00008 0.00073 -0.00015 0.00048 1.94860 A9 2.06319 0.00007 0.00097 -0.00051 0.00035 2.06355 A10 2.21064 0.00012 -0.00048 0.00129 0.00080 2.21144 A11 2.05675 -0.00006 0.00028 -0.00066 -0.00038 2.05637 A12 2.01578 -0.00005 0.00020 -0.00063 -0.00043 2.01535 A13 1.92247 0.00007 -0.00032 0.00093 0.00062 1.92309 A14 1.97625 0.00001 0.00012 0.00009 0.00021 1.97646 A15 1.91789 -0.00000 -0.00060 0.00043 -0.00017 1.91772 A16 1.89139 -0.00003 0.00060 -0.00052 0.00008 1.89147 A17 1.86256 -0.00005 0.00025 -0.00066 -0.00041 1.86215 A18 1.88946 -0.00001 -0.00003 -0.00036 -0.00038 1.88907 D1 -1.87777 0.00000 0.00731 0.00024 0.00755 -1.87022 D2 1.27137 0.00000 0.00859 -0.00040 0.00821 1.27958 D3 0.18877 0.00009 0.00660 0.00162 0.00822 0.19699 D4 -2.94527 0.00008 0.00787 0.00099 0.00888 -2.93639 D5 2.34676 -0.00004 0.00832 -0.00085 0.00745 2.35421 D6 -0.78728 -0.00005 0.00960 -0.00148 0.00811 -0.77917 D7 0.02426 0.00007 0.00305 0.00104 0.00407 0.02833 D8 -3.12370 0.00004 0.00083 0.00106 0.00188 -3.12182 D9 -3.12530 0.00007 0.00166 0.00170 0.00338 -3.12192 D10 0.00992 0.00004 -0.00055 0.00173 0.00119 0.01111 D11 -2.10655 -0.00006 -0.01261 -0.00034 -0.01295 -2.11950 D12 0.01436 -0.00004 -0.01198 -0.00027 -0.01225 0.00211 D13 2.12947 -0.00004 -0.01236 -0.00036 -0.01272 2.11675 D14 1.04128 -0.00004 -0.01043 -0.00037 -0.01080 1.03048 D15 -3.12100 -0.00001 -0.00980 -0.00029 -0.01010 -3.13109 D16 -1.00589 -0.00001 -0.01019 -0.00038 -0.01057 -1.01646 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.024789 0.001800 NO RMS Displacement 0.008216 0.001200 NO Predicted change in Energy=-1.318272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.007355 -0.102713 -0.006650 2 6 0 0.055855 -0.009882 1.857086 3 6 0 1.095629 -0.012664 2.689995 4 6 0 2.544239 -0.060760 2.313201 5 1 0 3.022158 -0.937156 2.761661 6 1 0 2.707391 -0.093780 1.237691 7 1 0 3.061558 0.817508 2.711217 8 1 0 0.891143 0.031543 3.757438 9 17 0 -1.583589 0.083274 2.554202 10 17 0 -0.506053 1.751010 -0.802159 11 1 0 1.327440 -0.457653 -0.557073 12 1 0 -1.025371 -1.063750 -0.424300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.866677 0.000000 3 C 2.909354 1.332244 0.000000 4 C 3.437914 2.530352 1.497584 0.000000 5 H 4.177186 3.236827 2.138068 1.094346 0.000000 6 H 2.972988 2.724212 2.171069 1.088315 1.769985 7 H 4.190676 3.232393 2.134130 1.094253 1.755831 8 H 3.868781 2.076236 1.087752 2.197059 2.543851 9 Cl 3.020540 1.783936 2.684373 4.137366 4.721994 10 Cl 2.081517 3.238528 4.227418 4.721468 5.689932 11 H 1.473625 2.765066 3.285604 3.142705 3.757125 12 H 1.471239 2.735765 3.911809 4.608906 5.152559 6 7 8 9 10 6 H 0.000000 7 H 1.768377 0.000000 8 H 3.108631 2.534368 0.000000 9 Cl 4.491888 4.705438 2.752226 0.000000 10 Cl 4.229711 5.093435 5.069383 3.899691 0.000000 11 H 2.292999 3.913428 4.364020 4.294965 2.880964 12 H 4.199591 5.483939 4.728596 3.240177 2.887099 11 12 11 H 0.000000 12 H 2.433249 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.787270 0.428576 0.833503 2 6 0 -0.819616 -0.177479 0.101998 3 6 0 -1.897951 0.503126 -0.283804 4 6 0 -2.076955 1.989636 -0.252112 5 1 0 -2.941260 2.252809 0.365392 6 1 0 -1.207021 2.518879 0.132005 7 1 0 -2.286080 2.360768 -1.260040 8 1 0 -2.742892 -0.061628 -0.671531 9 17 0 -0.839044 -1.953663 -0.062993 10 17 0 2.313774 0.283753 -0.574163 11 1 0 0.693780 1.846422 1.224069 12 1 0 1.158416 -0.420531 1.976224 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0149663 1.2664376 0.8880223 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 408.4562321468 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 2.01D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.001621 -0.000034 0.003073 Ang= -0.40 deg. ExpMin= 3.31D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=319133320. 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) = -1327.97766546 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0025 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 14 -0.000001041 0.000153757 -0.000021186 2 6 -0.000116524 -0.000048163 0.000100217 3 6 0.000056717 -0.000008832 -0.000056209 4 6 -0.000067581 -0.000013017 0.000006863 5 1 0.000005863 0.000014052 0.000017486 6 1 0.000000158 -0.000013223 -0.000066399 7 1 -0.000013344 0.000023984 0.000008701 8 1 -0.000003910 -0.000026138 0.000015797 9 17 0.000085115 0.000001932 -0.000014441 10 17 0.000000716 -0.000006694 -0.000036029 11 1 0.000026220 -0.000048369 0.000020580 12 1 0.000027611 -0.000029289 0.000024620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153757 RMS 0.000047914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172968 RMS 0.000052889 Search for a local minimum. Step number 14 out of a maximum of 55 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 10 11 12 13 14 DE= -3.49D-06 DEPred=-1.32D-06 R= 2.64D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 4.0363D+00 1.0573D-01 Trust test= 2.64D+00 RLast= 3.52D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00272 0.01531 0.01739 0.02720 Eigenvalues --- 0.06907 0.07079 0.07456 0.07756 0.15296 Eigenvalues --- 0.15951 0.15988 0.16003 0.16165 0.16449 Eigenvalues --- 0.17390 0.17498 0.19376 0.20944 0.22539 Eigenvalues --- 0.24964 0.26426 0.29768 0.32146 0.32224 Eigenvalues --- 0.32708 0.33159 0.34354 0.34888 0.57932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-1.52039317D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46737 -0.27407 -0.50048 0.35212 0.06558 RFO-DIIS coefs: -0.17766 0.06714 Iteration 1 RMS(Cart)= 0.00386959 RMS(Int)= 0.00001896 Iteration 2 RMS(Cart)= 0.00000990 RMS(Int)= 0.00001675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52751 0.00001 0.00038 -0.00013 0.00025 3.52775 R2 3.93350 0.00001 -0.00103 0.00047 -0.00056 3.93294 R3 2.78475 0.00003 0.00008 0.00003 0.00012 2.78486 R4 2.78024 -0.00001 0.00007 -0.00007 -0.00000 2.78024 R5 2.51758 -0.00006 -0.00014 0.00007 -0.00007 2.51751 R6 3.37115 -0.00008 -0.00021 -0.00047 -0.00067 3.37048 R7 2.83002 -0.00007 0.00004 -0.00021 -0.00017 2.82985 R8 2.05555 0.00002 0.00009 -0.00004 0.00005 2.05561 R9 2.06801 -0.00000 -0.00006 -0.00002 -0.00008 2.06794 R10 2.05662 0.00007 -0.00000 0.00015 0.00014 2.05676 R11 2.06784 0.00002 0.00010 0.00003 0.00013 2.06797 A1 1.92165 0.00015 0.00040 0.00057 0.00097 1.92262 A2 1.94081 -0.00009 -0.00057 -0.00010 -0.00066 1.94015 A3 1.91150 -0.00006 -0.00066 0.00008 -0.00057 1.91093 A4 1.86785 0.00000 0.00055 -0.00018 0.00038 1.86823 A5 1.87560 0.00000 0.00068 -0.00024 0.00044 1.87604 A6 1.94490 -0.00000 -0.00035 -0.00013 -0.00047 1.94443 A7 2.27101 -0.00017 -0.00083 -0.00027 -0.00116 2.26985 A8 1.94860 0.00012 0.00051 0.00040 0.00084 1.94944 A9 2.06355 0.00005 0.00051 -0.00013 0.00032 2.06387 A10 2.21144 -0.00008 -0.00020 -0.00003 -0.00023 2.21121 A11 2.05637 0.00004 0.00004 0.00010 0.00014 2.05650 A12 2.01535 0.00004 0.00016 -0.00007 0.00009 2.01543 A13 1.92309 0.00001 0.00045 -0.00020 0.00025 1.92334 A14 1.97646 -0.00000 0.00007 -0.00001 0.00006 1.97652 A15 1.91772 -0.00003 -0.00031 -0.00005 -0.00036 1.91736 A16 1.89147 0.00001 0.00010 0.00009 0.00018 1.89166 A17 1.86215 0.00001 -0.00025 0.00018 -0.00007 1.86209 A18 1.88907 0.00002 -0.00009 0.00001 -0.00008 1.88900 D1 -1.87022 0.00001 0.00170 0.00004 0.00174 -1.86848 D2 1.27958 0.00000 0.00225 -0.00003 0.00222 1.28180 D3 0.19699 0.00005 0.00230 0.00012 0.00242 0.19941 D4 -2.93639 0.00005 0.00284 0.00005 0.00290 -2.93349 D5 2.35421 -0.00005 0.00104 -0.00006 0.00097 2.35518 D6 -0.77917 -0.00005 0.00159 -0.00014 0.00145 -0.77772 D7 0.02833 0.00001 0.00218 -0.00009 0.00208 0.03041 D8 -3.12182 0.00001 0.00102 0.00009 0.00111 -3.12071 D9 -3.12192 0.00002 0.00159 -0.00001 0.00158 -3.12034 D10 0.01111 0.00001 0.00044 0.00017 0.00061 0.01172 D11 -2.11950 -0.00002 -0.00822 0.00012 -0.00811 -2.12761 D12 0.00211 -0.00001 -0.00772 0.00007 -0.00764 -0.00553 D13 2.11675 -0.00001 -0.00800 0.00004 -0.00796 2.10879 D14 1.03048 -0.00002 -0.00709 -0.00006 -0.00715 1.02333 D15 -3.13109 -0.00001 -0.00658 -0.00011 -0.00669 -3.13778 D16 -1.01646 -0.00001 -0.00687 -0.00014 -0.00700 -1.02346 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.010955 0.001800 NO RMS Displacement 0.003870 0.001200 NO Predicted change in Energy=-7.142267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.007665 -0.101605 -0.006133 2 6 0 0.055012 -0.010521 1.857849 3 6 0 1.095192 -0.014552 2.690188 4 6 0 2.543473 -0.060381 2.312212 5 1 0 3.024621 -0.932916 2.764628 6 1 0 2.705738 -0.098086 1.236646 7 1 0 3.058339 0.821571 2.705420 8 1 0 0.891389 0.027622 3.757873 9 17 0 -1.583954 0.081806 2.555290 10 17 0 -0.501086 1.752864 -0.802119 11 1 0 1.327598 -0.459778 -0.554989 12 1 0 -1.026231 -1.061045 -0.424554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.866807 0.000000 3 C 2.908684 1.332208 0.000000 4 C 3.436095 2.530093 1.497492 0.000000 5 H 4.179740 3.239080 2.138137 1.094305 0.000000 6 H 2.970541 2.723951 2.171087 1.088390 1.770129 7 H 4.184661 3.229664 2.133842 1.094321 1.755810 8 H 3.868515 2.076312 1.087780 2.197057 2.541623 9 Cl 3.021221 1.783579 2.684270 4.137022 4.723605 10 Cl 2.081220 3.239475 4.227063 4.717653 5.689087 11 H 1.473687 2.764615 3.283811 3.139859 3.758139 12 H 1.471238 2.735333 3.911163 4.608037 5.157199 6 7 8 9 10 6 H 0.000000 7 H 1.768443 0.000000 8 H 3.108737 2.536471 0.000000 9 Cl 4.491396 4.703262 2.752537 0.000000 10 Cl 4.226854 5.083271 5.070401 3.903489 0.000000 11 H 2.289116 3.907376 4.362180 4.294681 2.881135 12 H 4.196960 5.479479 4.728124 3.239851 2.887286 11 12 11 H 0.000000 12 H 2.432909 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.788563 0.424189 0.833683 2 6 0 -0.820406 -0.176361 0.101887 3 6 0 -1.895956 0.509186 -0.282817 4 6 0 -2.067492 1.996491 -0.251470 5 1 0 -2.934483 2.264039 0.360289 6 1 0 -1.197241 2.521151 0.138385 7 1 0 -2.268055 2.368885 -1.260745 8 1 0 -2.743834 -0.051532 -0.670068 9 17 0 -0.847056 -1.951983 -0.064277 10 17 0 2.314825 0.279627 -0.573833 11 1 0 0.697563 1.841200 1.228081 12 1 0 1.157213 -0.428214 1.974758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0145171 1.2663938 0.8878890 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 408.4524656931 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 2.02D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000482 0.000098 0.001615 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=319133320. 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) = -1327.97766643 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0025 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 14 0.000025054 -0.000019342 0.000051439 2 6 -0.000057254 -0.000035404 -0.000030765 3 6 0.000045158 0.000002129 0.000002183 4 6 0.000001258 0.000007959 0.000002012 5 1 -0.000002373 -0.000002116 0.000003966 6 1 -0.000000408 0.000002539 -0.000000340 7 1 0.000000796 0.000001923 0.000003652 8 1 -0.000000139 0.000000489 0.000001905 9 17 0.000008934 -0.000003110 0.000010230 10 17 -0.000019820 0.000057804 -0.000043677 11 1 -0.000002496 -0.000010717 -0.000000993 12 1 0.000001290 -0.000002152 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057804 RMS 0.000021897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073283 RMS 0.000017726 Search for a local minimum. Step number 15 out of a maximum of 55 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 10 11 12 13 14 15 DE= -9.65D-07 DEPred=-7.14D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.93D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00292 0.01552 0.01783 0.02651 Eigenvalues --- 0.06260 0.06926 0.07439 0.07770 0.15186 Eigenvalues --- 0.15919 0.15987 0.16005 0.16174 0.16461 Eigenvalues --- 0.17394 0.17502 0.18561 0.20980 0.22518 Eigenvalues --- 0.24999 0.25570 0.29856 0.32159 0.32220 Eigenvalues --- 0.32801 0.33287 0.34548 0.34940 0.58246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.17056240D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.99824 0.05692 -0.03985 -0.03245 0.02224 RFO-DIIS coefs: 0.01339 -0.01848 0.00000 Iteration 1 RMS(Cart)= 0.00174258 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52775 -0.00001 0.00001 -0.00007 -0.00006 3.52769 R2 3.93294 0.00007 0.00008 0.00018 0.00027 3.93320 R3 2.78486 0.00000 0.00000 0.00001 0.00001 2.78488 R4 2.78024 0.00000 -0.00001 -0.00001 -0.00002 2.78022 R5 2.51751 0.00004 -0.00001 0.00008 0.00007 2.51758 R6 3.37048 -0.00000 -0.00006 -0.00003 -0.00009 3.37039 R7 2.82985 -0.00000 -0.00002 -0.00001 -0.00003 2.82982 R8 2.05561 0.00000 0.00002 -0.00001 0.00001 2.05562 R9 2.06794 0.00000 0.00001 -0.00000 0.00001 2.06794 R10 2.05676 -0.00000 -0.00001 0.00000 -0.00000 2.05676 R11 2.06797 0.00000 0.00001 0.00000 0.00001 2.06798 A1 1.92262 0.00006 0.00004 0.00024 0.00028 1.92289 A2 1.94015 -0.00001 -0.00002 0.00001 -0.00000 1.94015 A3 1.91093 -0.00001 -0.00020 0.00004 -0.00016 1.91077 A4 1.86823 -0.00001 0.00014 -0.00011 0.00003 1.86826 A5 1.87604 -0.00002 0.00012 -0.00016 -0.00003 1.87601 A6 1.94443 -0.00001 -0.00007 -0.00003 -0.00010 1.94433 A7 2.26985 -0.00001 0.00002 -0.00008 -0.00007 2.26978 A8 1.94944 0.00002 -0.00008 0.00016 0.00007 1.94951 A9 2.06387 -0.00002 0.00009 -0.00008 0.00000 2.06387 A10 2.21121 0.00003 0.00002 0.00008 0.00010 2.21132 A11 2.05650 -0.00001 -0.00002 -0.00003 -0.00006 2.05645 A12 2.01543 -0.00001 0.00000 -0.00005 -0.00005 2.01539 A13 1.92334 -0.00001 0.00008 -0.00009 -0.00002 1.92332 A14 1.97652 0.00000 0.00001 0.00001 0.00002 1.97654 A15 1.91736 -0.00000 -0.00008 0.00004 -0.00004 1.91732 A16 1.89166 0.00000 0.00002 0.00002 0.00004 1.89170 A17 1.86209 0.00000 -0.00007 0.00004 -0.00002 1.86206 A18 1.88900 0.00000 0.00004 -0.00002 0.00002 1.88902 D1 -1.86848 0.00000 0.00269 -0.00002 0.00267 -1.86581 D2 1.28180 -0.00000 0.00228 -0.00002 0.00227 1.28407 D3 0.19941 0.00002 0.00288 0.00001 0.00289 0.20230 D4 -2.93349 0.00002 0.00248 0.00001 0.00249 -2.93101 D5 2.35518 -0.00000 0.00264 0.00001 0.00264 2.35783 D6 -0.77772 -0.00001 0.00223 0.00001 0.00224 -0.77548 D7 0.03041 0.00000 -0.00008 0.00000 -0.00008 0.03034 D8 -3.12071 -0.00000 -0.00017 -0.00001 -0.00019 -3.12090 D9 -3.12034 0.00000 0.00034 0.00000 0.00035 -3.12000 D10 0.01172 0.00000 0.00025 -0.00001 0.00024 0.01195 D11 -2.12761 -0.00000 -0.00013 0.00002 -0.00011 -2.12772 D12 -0.00553 -0.00000 -0.00004 -0.00002 -0.00006 -0.00559 D13 2.10879 0.00000 -0.00004 -0.00001 -0.00005 2.10874 D14 1.02333 0.00000 -0.00004 0.00003 -0.00000 1.02332 D15 -3.13778 0.00000 0.00006 -0.00001 0.00005 -3.13773 D16 -1.02346 0.00000 0.00005 0.00001 0.00006 -1.02340 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006352 0.001800 NO RMS Displacement 0.001743 0.001200 NO Predicted change in Energy=-5.651330D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.007448 -0.101871 -0.006052 2 6 0 0.054859 -0.011370 1.857924 3 6 0 1.095188 -0.014888 2.690138 4 6 0 2.543470 -0.059578 2.312100 5 1 0 3.025270 -0.931837 2.764363 6 1 0 2.705742 -0.096935 1.236525 7 1 0 3.057674 0.822678 2.705507 8 1 0 0.891447 0.026955 3.757853 9 17 0 -1.584011 0.080138 2.555581 10 17 0 -0.497725 1.753681 -0.802165 11 1 0 1.326663 -0.462703 -0.554908 12 1 0 -1.028269 -1.059294 -0.424555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.866774 0.000000 3 C 2.908640 1.332244 0.000000 4 C 3.436135 2.530174 1.497475 0.000000 5 H 4.179868 3.239171 2.138111 1.094308 0.000000 6 H 2.970659 2.724085 2.171084 1.088388 1.770155 7 H 4.184641 3.229695 2.133800 1.094326 1.755801 8 H 3.868466 2.076313 1.087785 2.197014 2.541556 9 Cl 3.021230 1.783534 2.684258 4.137016 4.723680 10 Cl 2.081362 3.239881 4.226273 4.715444 5.687145 11 H 1.473693 2.764588 3.283967 3.140520 3.758046 12 H 1.471228 2.735146 3.911670 4.609342 5.159130 6 7 8 9 10 6 H 0.000000 7 H 1.768461 0.000000 8 H 3.108715 2.536365 0.000000 9 Cl 4.491463 4.703093 2.752485 0.000000 10 Cl 4.224125 5.080491 5.070024 3.905793 0.000000 11 H 2.290170 3.908825 4.362234 4.294396 2.881299 12 H 4.198590 5.480332 4.728402 3.238574 2.887368 11 12 11 H 0.000000 12 H 2.432820 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.789492 0.420778 0.834453 2 6 0 -0.820742 -0.175568 0.102086 3 6 0 -1.894508 0.512838 -0.282620 4 6 0 -2.062492 2.000519 -0.250733 5 1 0 -2.929082 2.269876 0.360806 6 1 0 -1.191130 2.522957 0.139620 7 1 0 -2.261836 2.373755 -1.259944 8 1 0 -2.743608 -0.045649 -0.670432 9 17 0 -0.851559 -1.950958 -0.065352 10 17 0 2.315157 0.278011 -0.574103 11 1 0 0.700622 1.836790 1.232931 12 1 0 1.157437 -0.435259 1.973018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0138979 1.2662655 0.8878631 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 408.4348318390 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 2.02D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000461 -0.000007 0.000889 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=319133320. 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) = -1327.97766657 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0025 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 14 0.000015915 -0.000020933 0.000020708 2 6 -0.000012658 -0.000008090 -0.000011034 3 6 0.000008621 0.000003192 0.000000458 4 6 -0.000001816 0.000002063 0.000001672 5 1 -0.000001095 -0.000001634 -0.000000375 6 1 0.000001166 0.000002071 -0.000005928 7 1 -0.000001043 0.000001098 -0.000001828 8 1 0.000000227 -0.000000713 0.000000019 9 17 -0.000004002 -0.000004082 0.000017659 10 17 -0.000008524 0.000024485 -0.000019116 11 1 0.000003397 0.000002003 0.000001446 12 1 -0.000000187 0.000000543 -0.000003682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024485 RMS 0.000009170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039193 RMS 0.000010456 Search for a local minimum. Step number 16 out of a maximum of 55 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 10 11 12 13 14 15 16 DE= -1.40D-07 DEPred=-5.65D-08 R= 2.47D+00 Trust test= 2.47D+00 RLast= 6.27D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00260 0.01547 0.01763 0.02697 Eigenvalues --- 0.06205 0.06923 0.07430 0.07812 0.14543 Eigenvalues --- 0.15946 0.15994 0.16015 0.16163 0.16474 Eigenvalues --- 0.16797 0.17422 0.17519 0.21002 0.21773 Eigenvalues --- 0.24924 0.26138 0.30853 0.31855 0.32202 Eigenvalues --- 0.32283 0.32883 0.33581 0.34827 0.58796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.85935147D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.34386 -0.27037 -0.12596 0.05689 -0.00442 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050654 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52769 0.00000 -0.00004 0.00003 -0.00001 3.52768 R2 3.93320 0.00003 0.00010 0.00007 0.00017 3.93337 R3 2.78488 0.00000 0.00003 -0.00002 0.00001 2.78489 R4 2.78022 0.00000 -0.00001 0.00001 0.00000 2.78022 R5 2.51758 0.00000 0.00001 0.00001 0.00002 2.51760 R6 3.37039 0.00001 -0.00001 0.00000 -0.00001 3.37038 R7 2.82982 -0.00000 -0.00004 0.00003 -0.00001 2.82980 R8 2.05562 0.00000 0.00001 -0.00000 0.00000 2.05562 R9 2.06794 0.00000 0.00001 -0.00000 0.00001 2.06795 R10 2.05676 0.00001 0.00003 -0.00002 0.00001 2.05677 R11 2.06798 -0.00000 0.00001 -0.00001 0.00000 2.06798 A1 1.92289 0.00003 0.00014 0.00005 0.00019 1.92309 A2 1.94015 -0.00001 -0.00004 -0.00004 -0.00008 1.94007 A3 1.91077 0.00001 -0.00004 0.00006 0.00002 1.91079 A4 1.86826 -0.00001 0.00000 -0.00006 -0.00006 1.86821 A5 1.87601 -0.00001 -0.00001 -0.00005 -0.00006 1.87595 A6 1.94433 0.00000 -0.00005 0.00003 -0.00002 1.94431 A7 2.26978 -0.00003 -0.00006 -0.00012 -0.00019 2.26959 A8 1.94951 0.00004 0.00006 0.00015 0.00021 1.94972 A9 2.06387 -0.00001 0.00000 -0.00002 -0.00002 2.06384 A10 2.21132 -0.00001 -0.00003 0.00002 -0.00000 2.21131 A11 2.05645 0.00000 0.00001 -0.00002 -0.00000 2.05644 A12 2.01539 0.00000 0.00001 -0.00001 0.00001 2.01539 A13 1.92332 -0.00000 -0.00003 -0.00000 -0.00003 1.92329 A14 1.97654 0.00000 0.00000 0.00002 0.00002 1.97655 A15 1.91732 0.00000 -0.00003 0.00003 -0.00000 1.91732 A16 1.89170 0.00000 0.00003 -0.00002 0.00001 1.89171 A17 1.86206 0.00000 0.00001 -0.00000 0.00001 1.86207 A18 1.88902 -0.00000 0.00002 -0.00002 -0.00001 1.88902 D1 -1.86581 0.00000 0.00075 -0.00001 0.00074 -1.86507 D2 1.28407 0.00000 0.00061 0.00008 0.00069 1.28475 D3 0.20230 0.00000 0.00082 -0.00008 0.00074 0.20305 D4 -2.93101 0.00000 0.00068 0.00001 0.00069 -2.93032 D5 2.35783 -0.00000 0.00071 -0.00002 0.00068 2.35851 D6 -0.77548 -0.00000 0.00057 0.00006 0.00063 -0.77485 D7 0.03034 -0.00000 -0.00010 0.00002 -0.00007 0.03026 D8 -3.12090 -0.00000 -0.00010 0.00010 0.00000 -3.12090 D9 -3.12000 -0.00000 0.00005 -0.00007 -0.00001 -3.12001 D10 0.01195 -0.00000 0.00005 0.00001 0.00006 0.01201 D11 -2.12772 0.00000 -0.00007 0.00005 -0.00002 -2.12774 D12 -0.00559 0.00000 -0.00006 0.00004 -0.00002 -0.00561 D13 2.10874 0.00000 -0.00006 0.00004 -0.00002 2.10873 D14 1.02332 0.00000 -0.00007 -0.00002 -0.00010 1.02322 D15 -3.13773 -0.00000 -0.00006 -0.00003 -0.00009 -3.13783 D16 -1.02340 -0.00000 -0.00006 -0.00003 -0.00009 -1.02349 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002002 0.001800 NO RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-1.380346D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.007459 -0.101907 -0.005930 2 6 0 0.054705 -0.011570 1.858052 3 6 0 1.095135 -0.014945 2.690156 4 6 0 2.543375 -0.059369 2.311952 5 1 0 3.025359 -0.931563 2.764153 6 1 0 2.705548 -0.096669 1.236354 7 1 0 3.057466 0.822968 2.705327 8 1 0 0.891500 0.026743 3.757899 9 17 0 -1.584082 0.079604 2.555928 10 17 0 -0.496665 1.753891 -0.802367 11 1 0 1.326597 -0.463386 -0.554559 12 1 0 -1.028640 -1.058820 -0.424653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.866768 0.000000 3 C 2.908519 1.332255 0.000000 4 C 3.435878 2.530176 1.497468 0.000000 5 H 4.179642 3.239165 2.138089 1.094311 0.000000 6 H 2.970351 2.724099 2.171094 1.088394 1.770169 7 H 4.184358 3.229690 2.133792 1.094327 1.755811 8 H 3.868396 2.076322 1.087787 2.197014 2.541502 9 Cl 3.021435 1.783527 2.684243 4.136997 4.723638 10 Cl 2.081451 3.240168 4.226148 4.714737 5.686509 11 H 1.473698 2.764514 3.283725 3.140170 3.757504 12 H 1.471228 2.735162 3.911794 4.609469 5.159417 6 7 8 9 10 6 H 0.000000 7 H 1.768462 0.000000 8 H 3.108728 2.536393 0.000000 9 Cl 4.491467 4.703071 2.752459 0.000000 10 Cl 4.223165 5.079604 5.070115 3.906899 0.000000 11 H 2.289838 3.908641 4.361976 4.294418 2.881321 12 H 4.198672 5.480343 4.728544 3.238578 2.887387 11 12 11 H 0.000000 12 H 2.432809 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.789812 0.419633 0.834598 2 6 0 -0.820894 -0.175234 0.102081 3 6 0 -1.893905 0.514374 -0.282618 4 6 0 -2.060321 2.002219 -0.250492 5 1 0 -2.926709 2.272356 0.360995 6 1 0 -1.188458 2.523687 0.140056 7 1 0 -2.259153 2.375837 -1.259663 8 1 0 -2.743580 -0.043162 -0.670544 9 17 0 -0.853606 -1.950554 -0.065656 10 17 0 2.315495 0.277035 -0.574087 11 1 0 0.701757 1.835434 1.234020 12 1 0 1.157402 -0.437334 1.972578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0136952 1.2661504 0.8877881 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 408.4224947014 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 2.02D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000132 0.000012 0.000397 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=319133320. 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) = -1327.97766662 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0025 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 14 0.000006624 -0.000011336 0.000001591 2 6 -0.000003636 0.000002272 -0.000003608 3 6 -0.000000229 -0.000002431 -0.000002045 4 6 0.000001848 0.000002236 0.000001422 5 1 0.000000071 0.000000702 -0.000001900 6 1 0.000000731 0.000002153 -0.000000172 7 1 -0.000000315 0.000000470 -0.000001470 8 1 0.000001294 0.000000532 -0.000000862 9 17 -0.000002557 -0.000003351 0.000008652 10 17 -0.000003423 0.000003779 -0.000001453 11 1 0.000000422 0.000003569 0.000001509 12 1 -0.000000831 0.000001404 -0.000001664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011336 RMS 0.000003261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015902 RMS 0.000003496 Search for a local minimum. Step number 17 out of a maximum of 55 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 10 11 12 13 14 15 16 17 DE= -5.26D-08 DEPred=-1.38D-08 R= 3.81D+00 Trust test= 3.81D+00 RLast= 1.77D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00244 0.01521 0.01739 0.02734 Eigenvalues --- 0.06572 0.06922 0.07436 0.07833 0.12180 Eigenvalues --- 0.15419 0.15949 0.16013 0.16148 0.16226 Eigenvalues --- 0.16494 0.17429 0.17533 0.21030 0.21805 Eigenvalues --- 0.24252 0.25978 0.29512 0.32097 0.32226 Eigenvalues --- 0.32603 0.32876 0.33571 0.35012 0.59052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.68097367D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15200 -0.15200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012703 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52768 0.00000 -0.00000 -0.00000 -0.00000 3.52768 R2 3.93337 0.00001 0.00003 0.00004 0.00006 3.93343 R3 2.78489 -0.00000 0.00000 -0.00001 -0.00001 2.78488 R4 2.78022 -0.00000 0.00000 -0.00000 -0.00000 2.78022 R5 2.51760 -0.00000 0.00000 0.00000 0.00001 2.51760 R6 3.37038 0.00001 -0.00000 0.00000 0.00000 3.37038 R7 2.82980 0.00000 -0.00000 0.00000 0.00000 2.82981 R8 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R9 2.06795 -0.00000 0.00000 0.00000 0.00000 2.06795 R10 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R11 2.06798 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A1 1.92309 0.00000 0.00003 0.00000 0.00003 1.92312 A2 1.94007 -0.00000 -0.00001 -0.00002 -0.00003 1.94004 A3 1.91079 0.00001 0.00000 0.00003 0.00004 1.91083 A4 1.86821 -0.00000 -0.00001 -0.00002 -0.00003 1.86818 A5 1.87595 -0.00000 -0.00001 -0.00003 -0.00004 1.87591 A6 1.94431 0.00000 -0.00000 0.00003 0.00003 1.94434 A7 2.26959 -0.00001 -0.00003 -0.00005 -0.00008 2.26951 A8 1.94972 0.00002 0.00003 0.00007 0.00010 1.94982 A9 2.06384 -0.00000 -0.00000 -0.00002 -0.00002 2.06382 A10 2.21131 0.00000 -0.00000 0.00002 0.00002 2.21133 A11 2.05644 -0.00000 -0.00000 -0.00001 -0.00001 2.05644 A12 2.01539 -0.00000 0.00000 -0.00001 -0.00001 2.01538 A13 1.92329 -0.00000 -0.00000 -0.00001 -0.00002 1.92328 A14 1.97655 0.00000 0.00000 0.00001 0.00001 1.97656 A15 1.91732 0.00000 -0.00000 0.00001 0.00001 1.91732 A16 1.89171 -0.00000 0.00000 -0.00000 -0.00000 1.89170 A17 1.86207 0.00000 0.00000 0.00001 0.00001 1.86208 A18 1.88902 -0.00000 -0.00000 -0.00000 -0.00000 1.88901 D1 -1.86507 0.00000 0.00011 -0.00001 0.00011 -1.86496 D2 1.28475 0.00000 0.00010 0.00003 0.00014 1.28489 D3 0.20305 -0.00000 0.00011 -0.00004 0.00007 0.20312 D4 -2.93032 -0.00000 0.00010 -0.00000 0.00010 -2.93021 D5 2.35851 0.00000 0.00010 0.00001 0.00011 2.35863 D6 -0.77485 0.00000 0.00010 0.00005 0.00014 -0.77470 D7 0.03026 -0.00000 -0.00001 0.00002 0.00000 0.03027 D8 -3.12090 -0.00000 0.00000 0.00000 0.00000 -3.12089 D9 -3.12001 -0.00000 -0.00000 -0.00003 -0.00003 -3.12004 D10 0.01201 -0.00000 0.00001 -0.00004 -0.00003 0.01199 D11 -2.12774 0.00000 -0.00000 0.00016 0.00016 -2.12758 D12 -0.00561 0.00000 -0.00000 0.00015 0.00015 -0.00546 D13 2.10873 0.00000 -0.00000 0.00016 0.00016 2.10888 D14 1.02322 0.00000 -0.00001 0.00017 0.00016 1.02338 D15 -3.13783 0.00000 -0.00001 0.00016 0.00015 -3.13768 D16 -1.02349 0.00000 -0.00001 0.00017 0.00016 -1.02334 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-2.109704D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8668 -DE/DX = 0.0 ! ! R2 R(1,10) 2.0815 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4737 -DE/DX = 0.0 ! ! R4 R(1,12) 1.4712 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3323 -DE/DX = 0.0 ! ! R6 R(2,9) 1.7835 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4975 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0943 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0884 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.1847 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.158 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.4802 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.0403 -DE/DX = 0.0 ! ! A5 A(10,1,12) 107.4839 -DE/DX = 0.0 ! ! A6 A(11,1,12) 111.4007 -DE/DX = 0.0 ! ! A7 A(1,2,3) 130.0379 -DE/DX = 0.0 ! ! A8 A(1,2,9) 111.711 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.2496 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.6989 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.8256 -DE/DX = 0.0 ! ! A12 A(4,3,8) 115.4735 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.1967 -DE/DX = 0.0 ! ! A14 A(3,4,6) 113.2481 -DE/DX = 0.0 ! ! A15 A(3,4,7) 109.8541 -DE/DX = 0.0 ! ! A16 A(5,4,6) 108.3867 -DE/DX = 0.0 ! ! A17 A(5,4,7) 106.6889 -DE/DX = 0.0 ! ! A18 A(6,4,7) 108.2326 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -106.8606 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 73.611 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 11.6337 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) -167.8947 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 135.1328 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -44.3956 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 1.734 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -178.8142 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) -178.7634 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.6884 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -121.9106 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -0.3213 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 120.8211 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 58.6265 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -179.7842 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) -58.6418 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.007459 -0.101907 -0.005930 2 6 0 0.054705 -0.011570 1.858052 3 6 0 1.095135 -0.014945 2.690156 4 6 0 2.543375 -0.059369 2.311952 5 1 0 3.025359 -0.931563 2.764153 6 1 0 2.705548 -0.096669 1.236354 7 1 0 3.057466 0.822968 2.705327 8 1 0 0.891500 0.026743 3.757899 9 17 0 -1.584082 0.079604 2.555928 10 17 0 -0.496665 1.753891 -0.802367 11 1 0 1.326597 -0.463386 -0.554559 12 1 0 -1.028640 -1.058820 -0.424653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.866768 0.000000 3 C 2.908519 1.332255 0.000000 4 C 3.435878 2.530176 1.497468 0.000000 5 H 4.179642 3.239165 2.138089 1.094311 0.000000 6 H 2.970351 2.724099 2.171094 1.088394 1.770169 7 H 4.184358 3.229690 2.133792 1.094327 1.755811 8 H 3.868396 2.076322 1.087787 2.197014 2.541502 9 Cl 3.021435 1.783527 2.684243 4.136997 4.723638 10 Cl 2.081451 3.240168 4.226148 4.714737 5.686509 11 H 1.473698 2.764514 3.283725 3.140170 3.757504 12 H 1.471228 2.735162 3.911794 4.609469 5.159417 6 7 8 9 10 6 H 0.000000 7 H 1.768462 0.000000 8 H 3.108728 2.536393 0.000000 9 Cl 4.491467 4.703071 2.752459 0.000000 10 Cl 4.223165 5.079604 5.070115 3.906899 0.000000 11 H 2.289838 3.908641 4.361976 4.294418 2.881321 12 H 4.198672 5.480343 4.728544 3.238578 2.887387 11 12 11 H 0.000000 12 H 2.432809 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.789812 0.419633 0.834598 2 6 0 -0.820894 -0.175234 0.102081 3 6 0 -1.893905 0.514374 -0.282618 4 6 0 -2.060321 2.002219 -0.250492 5 1 0 -2.926709 2.272356 0.360995 6 1 0 -1.188458 2.523687 0.140056 7 1 0 -2.259153 2.375837 -1.259663 8 1 0 -2.743580 -0.043162 -0.670544 9 17 0 -0.853606 -1.950554 -0.065656 10 17 0 2.315495 0.277035 -0.574087 11 1 0 0.701757 1.835434 1.234020 12 1 0 1.157402 -0.437334 1.972578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0136952 1.2661504 0.8877881 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.55677-101.54502 -66.14722 -10.23280 -10.21017 Alpha occ. eigenvalues -- -10.19170 -9.47068 -9.45991 -7.23512 -7.22560 Alpha occ. eigenvalues -- -7.22544 -7.22206 -7.21594 -7.21580 -5.31734 Alpha occ. eigenvalues -- -3.67771 -3.67469 -3.67411 -0.87668 -0.82756 Alpha occ. eigenvalues -- -0.79980 -0.69787 -0.59744 -0.51952 -0.48841 Alpha occ. eigenvalues -- -0.44546 -0.44287 -0.40600 -0.40076 -0.38862 Alpha occ. eigenvalues -- -0.36987 -0.36037 -0.32771 -0.31953 -0.30881 Alpha occ. eigenvalues -- -0.26961 Alpha virt. eigenvalues -- -0.05091 -0.01440 -0.00558 0.00476 0.01876 Alpha virt. eigenvalues -- 0.02143 0.02264 0.04384 0.04635 0.04770 Alpha virt. eigenvalues -- 0.06322 0.06686 0.07609 0.07820 0.08407 Alpha virt. eigenvalues -- 0.09313 0.09701 0.10274 0.10656 0.11273 Alpha virt. eigenvalues -- 0.12095 0.12872 0.13509 0.14055 0.15159 Alpha virt. eigenvalues -- 0.16281 0.17153 0.18171 0.18735 0.19620 Alpha virt. eigenvalues -- 0.20924 0.21797 0.23096 0.25010 0.25819 Alpha virt. eigenvalues -- 0.26365 0.26567 0.29677 0.31242 0.32764 Alpha virt. eigenvalues -- 0.34861 0.36651 0.38711 0.40262 0.41119 Alpha virt. eigenvalues -- 0.42334 0.43734 0.43885 0.44403 0.45083 Alpha virt. eigenvalues -- 0.45683 0.46721 0.47011 0.47823 0.48539 Alpha virt. eigenvalues -- 0.50268 0.51037 0.52181 0.55376 0.55576 Alpha virt. eigenvalues -- 0.56620 0.58511 0.60025 0.61086 0.62361 Alpha virt. eigenvalues -- 0.63716 0.64041 0.64863 0.67266 0.67801 Alpha virt. eigenvalues -- 0.69548 0.69914 0.71537 0.74171 0.75101 Alpha virt. eigenvalues -- 0.79174 0.83743 0.84949 0.85150 0.87472 Alpha virt. eigenvalues -- 0.88480 0.94536 0.97009 1.03026 1.05323 Alpha virt. eigenvalues -- 1.10612 1.12161 1.14854 1.18602 1.21284 Alpha virt. eigenvalues -- 1.22690 1.24394 1.27546 1.30983 1.33804 Alpha virt. eigenvalues -- 1.35511 1.42401 1.43692 1.44696 1.45761 Alpha virt. eigenvalues -- 1.52037 1.59867 1.61773 1.65601 1.66767 Alpha virt. eigenvalues -- 1.68523 1.69329 1.77800 1.84829 1.88205 Alpha virt. eigenvalues -- 1.90124 1.91137 1.94018 2.02151 2.13548 Alpha virt. eigenvalues -- 2.18111 2.19247 2.20863 2.26153 2.29384 Alpha virt. eigenvalues -- 2.30071 2.32083 2.33171 2.34743 2.36148 Alpha virt. eigenvalues -- 2.36486 2.38326 2.40194 2.42668 2.45651 Alpha virt. eigenvalues -- 2.47528 2.48950 2.49301 2.50681 2.53311 Alpha virt. eigenvalues -- 2.58313 2.63107 2.64779 2.67182 2.71960 Alpha virt. eigenvalues -- 2.74499 2.77855 2.79462 2.80997 2.84292 Alpha virt. eigenvalues -- 2.94650 3.08374 3.12534 3.14332 3.21994 Alpha virt. eigenvalues -- 3.22789 3.29256 3.32463 3.36408 3.40633 Alpha virt. eigenvalues -- 3.41451 3.47597 3.53931 3.55337 3.62626 Alpha virt. eigenvalues -- 3.70901 3.73765 3.82691 3.95089 4.18959 Alpha virt. eigenvalues -- 4.24035 4.40216 4.63022 5.74411 9.75205 Alpha virt. eigenvalues -- 9.81354 11.37351 11.43131 11.55884 23.56760 Alpha virt. eigenvalues -- 23.95048 24.11895 25.82885 25.92155 25.95886 Alpha virt. eigenvalues -- 26.14557 26.54876 27.11694 141.21119 215.74889 Alpha virt. eigenvalues -- 215.81602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 12.043965 0.341601 -0.089635 -0.115575 0.001270 0.012809 2 C 0.341601 5.513221 0.239040 -0.138433 -0.016044 0.013371 3 C -0.089635 0.239040 5.622155 0.116494 -0.028346 -0.056813 4 C -0.115575 -0.138433 0.116494 5.663352 0.405230 0.396328 5 H 0.001270 -0.016044 -0.028346 0.405230 0.566735 -0.026705 6 H 0.012809 0.013371 -0.056813 0.396328 -0.026705 0.559923 7 H -0.002523 -0.012581 -0.030268 0.406932 -0.036571 -0.025833 8 H 0.005247 -0.039194 0.397112 -0.031313 -0.002943 0.006226 9 Cl 0.027190 0.025351 0.078456 -0.084120 0.000215 0.000663 10 Cl 0.358962 -0.052153 -0.002834 -0.019028 -0.000449 0.000564 11 H 0.428475 -0.034429 0.005156 -0.040354 0.000223 0.003381 12 H 0.427648 -0.021961 -0.007501 -0.000074 0.000043 -0.000112 7 8 9 10 11 12 1 Si -0.002523 0.005247 0.027190 0.358962 0.428475 0.427648 2 C -0.012581 -0.039194 0.025351 -0.052153 -0.034429 -0.021961 3 C -0.030268 0.397112 0.078456 -0.002834 0.005156 -0.007501 4 C 0.406932 -0.031313 -0.084120 -0.019028 -0.040354 -0.000074 5 H -0.036571 -0.002943 0.000215 -0.000449 0.000223 0.000043 6 H -0.025833 0.006226 0.000663 0.000564 0.003381 -0.000112 7 H 0.559531 -0.003326 0.001249 0.000571 0.000595 -0.000029 8 H -0.003326 0.570631 -0.021469 -0.000477 -0.000262 -0.000119 9 Cl 0.001249 -0.021469 16.944530 0.052074 0.012212 0.002865 10 Cl 0.000571 -0.000477 0.052074 16.976672 -0.022903 -0.028044 11 H 0.000595 -0.000262 0.012212 -0.022903 0.757015 -0.024118 12 H -0.000029 -0.000119 0.002865 -0.028044 -0.024118 0.720246 Mulliken charges: 1 1 Si 0.560566 2 C 0.182211 3 C -0.243015 4 C -0.559440 5 H 0.137343 6 H 0.116199 7 H 0.142254 8 H 0.119888 9 Cl -0.039215 10 Cl -0.262956 11 H -0.084991 12 H -0.068844 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.406731 2 C 0.182211 3 C -0.123127 4 C -0.163644 9 Cl -0.039215 10 Cl -0.262956 Electronic spatial extent (au): = 1296.2736 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1115 Y= 2.1073 Z= 0.6530 Tot= 3.0538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6827 YY= -58.3551 ZZ= -58.2842 XY= -3.4116 XZ= 2.2975 YZ= 0.1689 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4247 YY= -0.2478 ZZ= -0.1769 XY= -3.4116 XZ= 2.2975 YZ= 0.1689 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9541 YYY= -4.6492 ZZZ= -5.1454 XYY= -1.7848 XXY= 2.8947 XXZ= -3.9839 XZZ= 1.8542 YZZ= -0.5013 YYZ= -2.9624 XYZ= 1.1316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.4029 YYYY= -597.9394 ZZZZ= -193.3332 XXXY= -9.7284 XXXZ= -2.8140 YYYX= -0.3696 YYYZ= -1.3471 ZZZX= -6.5413 ZZZY= -2.3436 XXYY= -259.0319 XXZZ= -186.4151 YYZZ= -135.6718 XXYZ= 1.0943 YYXZ= 0.1694 ZZXY= -0.3159 N-N= 4.084224947014D+02 E-N=-3.967652900328D+03 KE= 1.324690122325D+03 B after Tr= 0.180167 -0.177636 0.123114 Rot= 0.999826 0.009384 0.015300 0.005020 Ang= 2.14 deg. Final structure in terms of initial Z-matrix: Si 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,B7,4,A6,5,D5,0 Cl,2,B8,1,A7,3,D6,0 Cl,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.86676766 B2=1.33225491 B3=1.49746825 B4=1.09431089 B5=1.08839419 B6=1.09432686 B7=1.08778708 B8=1.78352689 B9=2.08145084 B10=1.47369801 B11=1.47122848 A1=130.03786558 A2=126.69891903 A3=110.19665865 A4=113.24807105 A5=109.85414718 A6=115.47345361 A7=111.71098312 A8=110.18474408 A9=111.15796244 A10=109.48024676 D1=1.73399708 D2=-121.91059449 D3=-0.32128769 D4=120.8210934 D5=58.62646248 D6=-179.52838336 D7=-106.86059337 D8=11.63365951 D9=135.13283301 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C3H6Cl2Si1\BESSELMAN\12 -May-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C3H6Si Cl2 Loudon 1.29\\0,1\Si,0.0074591664,-0.1019068119,-0.0059302242\C,0.0 547052842,-0.0115698209,1.8580516723\C,1.0951353074,-0.0149454174,2.69 01557013\C,2.5433754814,-0.0593689204,2.3119519181\H,3.025358592,-0.93 15631025,2.7641531068\H,2.7055482221,-0.0966688364,1.2363541201\H,3.05 74655338,0.822968117,2.705327122\H,0.8914996865,0.0267428224,3.7578988 122\Cl,-1.5840820774,0.0796038244,2.5559280947\Cl,-0.4966653981,1.7538 907136,-0.802367016\H,1.3265969101,-0.4633862632,-0.5545594758\H,-1.02 86403318,-1.0588195961,-0.4246532749\\Version=ES64L-G16RevC.01\State=1 -A\HF=-1327.9776666\RMSD=3.152e-09\RMSF=3.261e-06\Dipole=1.0288791,-0. 5115497,0.3510209\Quadrupole=1.5381879,-1.2758008,-0.2623871,-0.519419 7,2.2378617,1.4605368\PG=C01 [X(C3H6Cl2Si1)]\\@ The archive entry for this job was punched. A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 1 hours 6 minutes 56.2 seconds. Elapsed time: 0 days 0 hours 7 minutes 8.6 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed May 12 13:36:42 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-13362/611586/Gau-3398.chk" --------------------- C3H6SiCl2 Loudon 1.29 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Si,0,0.0074591664,-0.1019068119,-0.0059302242 C,0,0.0547052842,-0.0115698209,1.8580516723 C,0,1.0951353074,-0.0149454174,2.6901557013 C,0,2.5433754814,-0.0593689204,2.3119519181 H,0,3.025358592,-0.9315631025,2.7641531068 H,0,2.7055482221,-0.0966688364,1.2363541201 H,0,3.0574655338,0.822968117,2.705327122 H,0,0.8914996865,0.0267428224,3.7578988122 Cl,0,-1.5840820774,0.0796038244,2.5559280947 Cl,0,-0.4966653981,1.7538907136,-0.802367016 H,0,1.3265969101,-0.4633862632,-0.5545594758 H,0,-1.0286403318,-1.0588195961,-0.4246532749 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8668 calculate D2E/DX2 analytically ! ! R2 R(1,10) 2.0815 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.4737 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.4712 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3323 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.7835 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4975 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0943 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0884 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0943 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 110.1847 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 111.158 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.4802 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 107.0403 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 107.4839 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 111.4007 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 130.0379 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 111.711 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 118.2496 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 126.6989 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.8256 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 115.4735 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.1967 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 113.2481 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 109.8541 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 108.3867 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 106.6889 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 108.2326 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) -106.8606 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) 73.611 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 11.6337 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) -167.8947 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 135.1328 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) -44.3956 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 1.734 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -178.8142 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,4) -178.7634 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.6884 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -121.9106 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -0.3213 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) 120.8211 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 58.6265 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) -179.7842 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) -58.6418 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 14 0 0.007459 -0.101907 -0.005930 2 6 0 0.054705 -0.011570 1.858052 3 6 0 1.095135 -0.014945 2.690156 4 6 0 2.543375 -0.059369 2.311952 5 1 0 3.025359 -0.931563 2.764153 6 1 0 2.705548 -0.096669 1.236354 7 1 0 3.057466 0.822968 2.705327 8 1 0 0.891500 0.026743 3.757899 9 17 0 -1.584082 0.079604 2.555928 10 17 0 -0.496665 1.753891 -0.802367 11 1 0 1.326597 -0.463386 -0.554559 12 1 0 -1.028640 -1.058820 -0.424653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.866768 0.000000 3 C 2.908519 1.332255 0.000000 4 C 3.435878 2.530176 1.497468 0.000000 5 H 4.179642 3.239165 2.138089 1.094311 0.000000 6 H 2.970351 2.724099 2.171094 1.088394 1.770169 7 H 4.184358 3.229690 2.133792 1.094327 1.755811 8 H 3.868396 2.076322 1.087787 2.197014 2.541502 9 Cl 3.021435 1.783527 2.684243 4.136997 4.723638 10 Cl 2.081451 3.240168 4.226148 4.714737 5.686509 11 H 1.473698 2.764514 3.283725 3.140170 3.757504 12 H 1.471228 2.735162 3.911794 4.609469 5.159417 6 7 8 9 10 6 H 0.000000 7 H 1.768462 0.000000 8 H 3.108728 2.536393 0.000000 9 Cl 4.491467 4.703071 2.752459 0.000000 10 Cl 4.223165 5.079604 5.070115 3.906899 0.000000 11 H 2.289838 3.908641 4.361976 4.294418 2.881321 12 H 4.198672 5.480343 4.728544 3.238578 2.887387 11 12 11 H 0.000000 12 H 2.432809 0.000000 Stoichiometry C3H6Cl2Si Framework group C1[X(C3H6Cl2Si)] Deg. of freedom 30 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 14 0 0.789812 0.419633 0.834598 2 6 0 -0.820894 -0.175234 0.102081 3 6 0 -1.893905 0.514374 -0.282618 4 6 0 -2.060321 2.002219 -0.250492 5 1 0 -2.926709 2.272356 0.360995 6 1 0 -1.188458 2.523687 0.140056 7 1 0 -2.259153 2.375837 -1.259663 8 1 0 -2.743580 -0.043162 -0.670544 9 17 0 -0.853606 -1.950554 -0.065656 10 17 0 2.315495 0.277035 -0.574087 11 1 0 0.701757 1.835434 1.234020 12 1 0 1.157402 -0.437334 1.972578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0136952 1.2661504 0.8877881 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 222 symmetry adapted basis functions of A symmetry. 222 basis functions, 348 primitive gaussians, 234 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 408.4224947014 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 222 RedAO= T EigKep= 2.02D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-13362/611586/Gau-3398.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=319133320. 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) = -1327.97766662 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0025 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 222 NOA= 36 NOB= 36 NVA= 186 NVB= 186 **** Warning!!: The largest alpha MO coefficient is 0.10282214D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=319103664. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.72D-14 2.56D-09 XBig12= 8.96D+01 5.04D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.72D-14 2.56D-09 XBig12= 1.30D+01 5.67D-01. 36 vectors produced by pass 2 Test12= 1.72D-14 2.56D-09 XBig12= 2.53D-01 8.78D-02. 36 vectors produced by pass 3 Test12= 1.72D-14 2.56D-09 XBig12= 1.15D-03 4.30D-03. 36 vectors produced by pass 4 Test12= 1.72D-14 2.56D-09 XBig12= 3.85D-06 2.47D-04. 29 vectors produced by pass 5 Test12= 1.72D-14 2.56D-09 XBig12= 8.55D-09 1.21D-05. 9 vectors produced by pass 6 Test12= 1.72D-14 2.56D-09 XBig12= 1.09D-11 4.13D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 2.56D-09 XBig12= 1.57D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 221 with 39 vectors. Isotropic polarizability for W= 0.000000 89.55 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.55677-101.54502 -66.14722 -10.23280 -10.21017 Alpha occ. eigenvalues -- -10.19170 -9.47068 -9.45991 -7.23512 -7.22560 Alpha occ. eigenvalues -- -7.22544 -7.22206 -7.21594 -7.21580 -5.31734 Alpha occ. eigenvalues -- -3.67771 -3.67469 -3.67411 -0.87668 -0.82756 Alpha occ. eigenvalues -- -0.79980 -0.69787 -0.59744 -0.51952 -0.48841 Alpha occ. eigenvalues -- -0.44546 -0.44287 -0.40600 -0.40076 -0.38862 Alpha occ. eigenvalues -- -0.36987 -0.36037 -0.32771 -0.31953 -0.30881 Alpha occ. eigenvalues -- -0.26961 Alpha virt. eigenvalues -- -0.05091 -0.01440 -0.00558 0.00476 0.01876 Alpha virt. eigenvalues -- 0.02143 0.02264 0.04384 0.04635 0.04770 Alpha virt. eigenvalues -- 0.06322 0.06686 0.07609 0.07820 0.08407 Alpha virt. eigenvalues -- 0.09313 0.09701 0.10274 0.10656 0.11273 Alpha virt. eigenvalues -- 0.12095 0.12872 0.13509 0.14055 0.15159 Alpha virt. eigenvalues -- 0.16281 0.17153 0.18171 0.18735 0.19620 Alpha virt. eigenvalues -- 0.20924 0.21797 0.23096 0.25010 0.25819 Alpha virt. eigenvalues -- 0.26365 0.26567 0.29677 0.31242 0.32764 Alpha virt. eigenvalues -- 0.34861 0.36651 0.38711 0.40262 0.41119 Alpha virt. eigenvalues -- 0.42334 0.43734 0.43885 0.44403 0.45083 Alpha virt. eigenvalues -- 0.45683 0.46721 0.47011 0.47823 0.48539 Alpha virt. eigenvalues -- 0.50268 0.51037 0.52181 0.55376 0.55576 Alpha virt. eigenvalues -- 0.56620 0.58511 0.60025 0.61086 0.62361 Alpha virt. eigenvalues -- 0.63716 0.64041 0.64863 0.67266 0.67801 Alpha virt. eigenvalues -- 0.69548 0.69914 0.71537 0.74171 0.75101 Alpha virt. eigenvalues -- 0.79174 0.83743 0.84949 0.85150 0.87472 Alpha virt. eigenvalues -- 0.88480 0.94536 0.97009 1.03026 1.05323 Alpha virt. eigenvalues -- 1.10612 1.12161 1.14854 1.18602 1.21284 Alpha virt. eigenvalues -- 1.22690 1.24394 1.27546 1.30983 1.33804 Alpha virt. eigenvalues -- 1.35511 1.42401 1.43692 1.44696 1.45761 Alpha virt. eigenvalues -- 1.52037 1.59867 1.61773 1.65601 1.66767 Alpha virt. eigenvalues -- 1.68523 1.69329 1.77800 1.84829 1.88205 Alpha virt. eigenvalues -- 1.90124 1.91137 1.94018 2.02151 2.13548 Alpha virt. eigenvalues -- 2.18111 2.19247 2.20863 2.26153 2.29384 Alpha virt. eigenvalues -- 2.30071 2.32083 2.33171 2.34743 2.36148 Alpha virt. eigenvalues -- 2.36486 2.38326 2.40194 2.42668 2.45651 Alpha virt. eigenvalues -- 2.47528 2.48950 2.49301 2.50681 2.53311 Alpha virt. eigenvalues -- 2.58313 2.63107 2.64779 2.67182 2.71960 Alpha virt. eigenvalues -- 2.74499 2.77855 2.79462 2.80997 2.84292 Alpha virt. eigenvalues -- 2.94650 3.08374 3.12534 3.14332 3.21994 Alpha virt. eigenvalues -- 3.22789 3.29256 3.32463 3.36408 3.40633 Alpha virt. eigenvalues -- 3.41451 3.47597 3.53931 3.55337 3.62626 Alpha virt. eigenvalues -- 3.70901 3.73765 3.82691 3.95089 4.18959 Alpha virt. eigenvalues -- 4.24035 4.40216 4.63022 5.74411 9.75205 Alpha virt. eigenvalues -- 9.81354 11.37351 11.43131 11.55884 23.56760 Alpha virt. eigenvalues -- 23.95048 24.11895 25.82885 25.92155 25.95886 Alpha virt. eigenvalues -- 26.14557 26.54876 27.11694 141.21119 215.74889 Alpha virt. eigenvalues -- 215.81602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 12.043965 0.341601 -0.089635 -0.115575 0.001270 0.012809 2 C 0.341601 5.513220 0.239040 -0.138433 -0.016044 0.013371 3 C -0.089635 0.239040 5.622155 0.116494 -0.028346 -0.056813 4 C -0.115575 -0.138433 0.116494 5.663353 0.405230 0.396328 5 H 0.001270 -0.016044 -0.028346 0.405230 0.566735 -0.026705 6 H 0.012809 0.013371 -0.056813 0.396328 -0.026705 0.559923 7 H -0.002523 -0.012581 -0.030268 0.406932 -0.036571 -0.025833 8 H 0.005247 -0.039194 0.397112 -0.031313 -0.002943 0.006226 9 Cl 0.027190 0.025351 0.078456 -0.084120 0.000215 0.000663 10 Cl 0.358962 -0.052153 -0.002834 -0.019028 -0.000449 0.000564 11 H 0.428475 -0.034429 0.005156 -0.040354 0.000223 0.003381 12 H 0.427648 -0.021961 -0.007501 -0.000074 0.000043 -0.000112 7 8 9 10 11 12 1 Si -0.002523 0.005247 0.027190 0.358962 0.428475 0.427648 2 C -0.012581 -0.039194 0.025351 -0.052153 -0.034429 -0.021961 3 C -0.030268 0.397112 0.078456 -0.002834 0.005156 -0.007501 4 C 0.406932 -0.031313 -0.084120 -0.019028 -0.040354 -0.000074 5 H -0.036571 -0.002943 0.000215 -0.000449 0.000223 0.000043 6 H -0.025833 0.006226 0.000663 0.000564 0.003381 -0.000112 7 H 0.559531 -0.003326 0.001249 0.000571 0.000595 -0.000029 8 H -0.003326 0.570631 -0.021469 -0.000477 -0.000262 -0.000119 9 Cl 0.001249 -0.021469 16.944530 0.052074 0.012212 0.002865 10 Cl 0.000571 -0.000477 0.052074 16.976672 -0.022903 -0.028044 11 H 0.000595 -0.000262 0.012212 -0.022903 0.757015 -0.024118 12 H -0.000029 -0.000119 0.002865 -0.028044 -0.024118 0.720246 Mulliken charges: 1 1 Si 0.560566 2 C 0.182211 3 C -0.243015 4 C -0.559440 5 H 0.137343 6 H 0.116199 7 H 0.142254 8 H 0.119888 9 Cl -0.039215 10 Cl -0.262956 11 H -0.084991 12 H -0.068844 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.406731 2 C 0.182211 3 C -0.123127 4 C -0.163644 9 Cl -0.039215 10 Cl -0.262956 APT charges: 1 1 Si 1.401582 2 C -0.085462 3 C 0.035234 4 C 0.020033 5 H -0.002980 6 H 0.008500 7 H -0.000724 8 H 0.030246 9 Cl -0.356841 10 Cl -0.532267 11 H -0.269085 12 H -0.248234 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Si 0.884262 2 C -0.085462 3 C 0.065480 4 C 0.024829 9 Cl -0.356841 10 Cl -0.532267 Electronic spatial extent (au): = 1296.2736 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1115 Y= 2.1073 Z= 0.6530 Tot= 3.0538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6827 YY= -58.3551 ZZ= -58.2842 XY= -3.4116 XZ= 2.2975 YZ= 0.1689 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4247 YY= -0.2478 ZZ= -0.1769 XY= -3.4116 XZ= 2.2975 YZ= 0.1689 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9540 YYY= -4.6492 ZZZ= -5.1454 XYY= -1.7848 XXY= 2.8947 XXZ= -3.9839 XZZ= 1.8542 YZZ= -0.5013 YYZ= -2.9624 XYZ= 1.1316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.4028 YYYY= -597.9393 ZZZZ= -193.3331 XXXY= -9.7284 XXXZ= -2.8140 YYYX= -0.3696 YYYZ= -1.3471 ZZZX= -6.5413 ZZZY= -2.3436 XXYY= -259.0319 XXZZ= -186.4151 YYZZ= -135.6718 XXYZ= 1.0943 YYXZ= 0.1694 ZZXY= -0.3159 N-N= 4.084224947014D+02 E-N=-3.967652901012D+03 KE= 1.324690122037D+03 Exact polarizability: 100.032 -8.716 97.176 2.828 -0.696 71.441 Approx polarizability: 140.139 -15.727 143.434 2.712 -1.798 110.709 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 --- -3.3139 -2.2106 -0.0033 -0.0020 -0.0020 3.3599 Low frequencies --- 30.3305 109.9474 168.4869 Diagonal vibrational polarizability: 30.3342979 12.5657129 10.3027677 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 -- 30.3295 109.9473 168.4867 Red. masses -- 6.0324 5.5814 1.1821 Frc consts -- 0.0033 0.0398 0.0198 IR Inten -- 0.5559 0.4441 0.3591 Atom AN X Y Z X Y Z X Y Z 1 14 0.03 -0.16 0.06 0.01 -0.00 -0.16 0.02 -0.00 -0.02 2 6 0.01 -0.08 0.03 -0.01 -0.03 -0.11 -0.00 0.00 0.01 3 6 0.10 0.00 -0.06 -0.08 -0.03 0.09 -0.01 -0.00 0.00 4 6 0.25 0.02 -0.14 -0.09 -0.03 0.06 -0.06 -0.01 0.02 5 1 0.22 0.14 -0.24 0.17 -0.01 0.42 -0.40 -0.09 -0.44 6 1 0.27 -0.05 -0.09 0.07 0.01 -0.35 -0.29 -0.02 0.54 7 1 0.38 -0.00 -0.18 -0.54 -0.10 0.12 0.49 0.07 -0.06 8 1 0.07 0.07 -0.09 -0.18 -0.04 0.31 0.02 -0.02 -0.04 9 17 -0.13 -0.08 0.08 -0.17 -0.05 0.03 -0.03 0.00 0.01 10 17 -0.04 0.24 -0.06 0.24 0.08 0.07 0.04 0.01 -0.00 11 1 -0.02 -0.25 0.37 -0.08 0.00 -0.19 0.02 -0.00 -0.03 12 1 0.13 -0.38 -0.14 -0.06 0.03 -0.11 0.03 0.00 -0.02 4 5 6 A A A Frequencies -- 204.3575 224.0385 246.2572 Red. masses -- 3.4217 2.6992 4.7357 Frc consts -- 0.0842 0.0798 0.1692 IR Inten -- 0.4284 0.4632 4.8464 Atom AN X Y Z X Y Z X Y Z 1 14 -0.07 0.16 -0.05 0.02 -0.00 0.01 -0.14 -0.12 -0.13 2 6 0.01 -0.11 0.01 -0.03 -0.00 0.12 -0.13 0.03 -0.14 3 6 0.05 -0.03 0.05 -0.11 -0.03 0.28 -0.18 0.06 0.04 4 6 0.24 -0.01 0.10 0.02 -0.01 -0.17 0.12 0.11 0.06 5 1 0.19 0.09 -0.02 -0.01 0.32 -0.37 0.10 0.30 -0.07 6 1 0.25 -0.14 0.25 0.05 0.04 -0.28 0.19 -0.12 0.20 7 1 0.45 0.07 0.09 0.18 -0.35 -0.33 0.38 0.19 0.04 8 1 -0.02 0.07 0.04 -0.18 -0.06 0.49 -0.31 0.16 0.19 9 17 -0.03 -0.10 -0.04 0.01 0.02 -0.08 0.16 0.02 0.09 10 17 -0.03 -0.00 0.02 0.01 -0.00 0.00 0.01 0.01 0.03 11 1 -0.20 0.23 -0.35 0.01 -0.00 0.01 -0.02 -0.17 0.08 12 1 -0.01 0.46 0.15 0.04 0.00 0.01 -0.29 -0.31 -0.23 7 8 9 A A A Frequencies -- 407.3722 420.8647 497.5875 Red. masses -- 5.2520 4.3706 5.0146 Frc consts -- 0.5135 0.4561 0.7315 IR Inten -- 7.1912 3.4488 34.0187 Atom AN X Y Z X Y Z X Y Z 1 14 -0.05 -0.03 -0.01 -0.01 0.02 0.01 0.02 0.13 0.21 2 6 -0.29 -0.04 0.44 -0.09 -0.01 0.10 -0.10 0.09 -0.16 3 6 -0.03 0.08 -0.12 -0.12 -0.22 -0.10 -0.23 -0.01 -0.06 4 6 -0.03 0.12 -0.02 0.14 -0.27 0.04 -0.01 0.05 0.00 5 1 0.04 0.06 0.11 0.27 -0.09 0.13 0.08 0.23 0.04 6 1 0.00 0.10 -0.08 0.31 -0.58 0.08 0.13 -0.21 0.04 7 1 -0.16 0.17 0.03 0.22 -0.05 0.11 0.11 0.19 0.03 8 1 0.13 0.17 -0.61 -0.04 -0.25 -0.21 -0.28 0.02 0.02 9 17 0.04 -0.06 -0.03 -0.03 0.19 -0.01 -0.00 -0.12 -0.01 10 17 0.11 0.01 -0.04 0.04 -0.00 -0.02 0.10 -0.03 -0.11 11 1 -0.02 0.04 -0.25 0.16 -0.01 0.13 0.30 0.04 0.59 12 1 0.24 0.17 0.04 -0.01 -0.12 -0.10 -0.15 -0.28 -0.05 10 11 12 A A A Frequencies -- 539.9959 606.0868 722.5585 Red. masses -- 6.0449 1.4793 1.1025 Frc consts -- 1.0385 0.3202 0.3391 IR Inten -- 85.8484 38.9978 4.8474 Atom AN X Y Z X Y Z X Y Z 1 14 0.27 0.06 -0.15 -0.06 0.07 -0.04 0.02 0.00 0.01 2 6 -0.12 0.10 0.07 0.03 -0.02 0.06 -0.02 -0.03 -0.05 3 6 -0.16 -0.02 -0.09 0.09 0.01 0.03 -0.04 -0.01 -0.01 4 6 -0.01 0.02 -0.01 0.00 -0.01 -0.00 -0.01 0.02 0.00 5 1 0.08 0.14 0.07 -0.04 -0.10 -0.02 0.01 0.07 0.01 6 1 0.11 -0.21 0.04 -0.07 0.12 -0.01 0.02 -0.03 -0.00 7 1 0.06 0.19 0.04 -0.05 -0.08 -0.01 0.02 0.04 0.00 8 1 -0.13 -0.02 -0.15 0.10 0.02 0.00 -0.05 0.01 -0.03 9 17 -0.00 -0.09 -0.01 -0.00 -0.01 -0.00 0.00 0.02 0.00 10 17 -0.14 0.01 0.15 0.01 -0.02 0.00 0.00 -0.01 0.01 11 1 0.55 -0.03 0.24 -0.03 -0.12 0.64 -0.64 -0.08 0.15 12 1 0.18 -0.29 -0.38 0.04 -0.50 -0.50 0.72 0.14 -0.12 13 14 15 A A A Frequencies -- 844.3989 866.3376 885.7417 Red. masses -- 2.3042 1.4616 1.1731 Frc consts -- 0.9680 0.6463 0.5423 IR Inten -- 54.8917 131.0704 143.0557 Atom AN X Y Z X Y Z X Y Z 1 14 -0.01 -0.02 -0.02 -0.06 -0.02 0.00 -0.04 -0.01 0.01 2 6 0.09 0.29 0.10 0.06 0.13 -0.03 0.00 0.05 0.03 3 6 -0.01 0.01 -0.02 -0.02 0.02 0.06 0.03 0.02 -0.06 4 6 0.00 -0.06 -0.01 -0.01 -0.04 0.03 0.02 -0.01 -0.04 5 1 0.08 0.00 0.07 0.02 0.20 -0.04 0.01 -0.29 0.07 6 1 0.10 -0.27 0.05 0.07 -0.09 -0.09 -0.03 -0.05 0.12 7 1 0.08 0.11 0.04 0.07 -0.23 -0.06 -0.05 0.26 0.07 8 1 0.09 -0.23 0.14 0.26 -0.05 -0.46 -0.24 -0.08 0.66 9 17 -0.01 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.01 10 17 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 -0.74 -0.09 0.07 0.43 0.08 -0.22 0.32 0.05 -0.13 12 1 -0.34 0.02 0.10 0.54 0.01 -0.19 0.41 0.03 -0.11 16 17 18 A A A Frequencies -- 957.1592 968.4791 1069.5618 Red. masses -- 1.1062 1.7054 1.5488 Frc consts -- 0.5971 0.9425 1.0439 IR Inten -- 94.2319 16.1954 1.1528 Atom AN X Y Z X Y Z X Y Z 1 14 -0.01 -0.02 -0.03 -0.03 -0.01 -0.02 -0.00 -0.00 -0.00 2 6 -0.02 0.03 -0.01 0.10 -0.07 0.03 -0.01 -0.00 0.03 3 6 0.00 0.04 0.01 0.02 -0.11 0.00 0.06 0.01 -0.15 4 6 0.02 -0.04 0.00 -0.11 0.14 -0.03 -0.06 -0.01 0.14 5 1 -0.03 -0.11 -0.03 0.12 0.45 0.13 -0.09 0.54 -0.18 6 1 -0.02 0.04 -0.00 0.14 -0.30 0.04 0.12 0.02 -0.30 7 1 -0.04 -0.12 -0.01 0.15 0.45 0.04 0.22 -0.51 -0.12 8 1 -0.01 0.08 -0.02 0.20 -0.42 0.03 -0.16 -0.03 0.39 9 17 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 10 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.23 -0.17 0.63 0.20 -0.06 0.23 0.01 -0.00 0.01 12 1 0.07 0.56 0.39 0.02 0.18 0.11 0.01 0.01 0.00 19 20 21 A A A Frequencies -- 1136.7861 1345.8726 1415.0529 Red. masses -- 2.3704 1.2873 1.2280 Frc consts -- 1.8048 1.3738 1.4488 IR Inten -- 4.4477 4.4107 1.9384 Atom AN X Y Z X Y Z X Y Z 1 14 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.06 -0.08 -0.03 0.13 0.00 0.05 -0.01 -0.00 -0.00 3 6 0.09 0.24 0.06 -0.02 -0.06 -0.01 0.00 0.02 0.00 4 6 -0.13 -0.15 -0.06 -0.04 -0.01 -0.02 0.03 -0.14 0.00 5 1 0.14 0.17 0.17 0.04 0.12 0.04 0.03 0.54 -0.27 6 1 0.21 -0.78 0.03 -0.01 -0.08 -0.01 -0.24 0.40 -0.08 7 1 0.21 0.18 0.00 0.05 0.12 0.01 -0.18 0.52 0.27 8 1 0.12 0.21 0.05 -0.52 0.80 -0.16 0.04 -0.04 0.01 9 17 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 1 -0.02 0.02 -0.02 0.02 -0.01 0.01 0.00 -0.00 0.00 12 1 -0.04 -0.05 -0.02 0.01 0.02 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1480.8340 1484.7475 1663.4854 Red. masses -- 1.0438 1.0849 6.0825 Frc consts -- 1.3486 1.4092 9.9168 IR Inten -- 6.5959 19.1570 19.1148 Atom AN X Y Z X Y Z X Y Z 1 14 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 2 6 0.00 -0.00 0.00 -0.04 0.02 -0.01 -0.36 0.21 -0.13 3 6 0.00 0.00 -0.02 0.02 -0.02 0.00 0.38 -0.32 0.13 4 6 0.03 0.01 -0.04 -0.04 -0.03 -0.03 -0.04 0.06 -0.01 5 1 0.23 0.37 0.11 0.38 0.03 0.53 -0.11 0.21 -0.20 6 1 -0.23 -0.10 0.66 -0.30 0.40 0.02 0.14 -0.28 0.04 7 1 -0.41 -0.36 -0.08 0.54 -0.04 -0.13 -0.23 0.19 0.08 8 1 -0.02 -0.00 0.04 0.01 -0.00 0.01 -0.04 0.49 0.03 9 17 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 17 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.01 12 1 0.00 -0.00 -0.00 0.01 0.01 0.01 0.05 0.03 0.00 25 26 27 A A A Frequencies -- 2269.9456 2288.2890 3022.2131 Red. masses -- 1.0342 1.0489 1.0397 Frc consts -- 3.1397 3.2360 5.5952 IR Inten -- 78.3905 72.1752 17.6619 Atom AN X Y Z X Y Z X Y Z 1 14 -0.00 -0.03 -0.02 -0.01 0.03 -0.02 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.01 5 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.53 -0.15 -0.38 6 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.27 -0.15 -0.12 7 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.11 -0.21 0.61 8 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 9 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 17 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.06 0.92 0.24 0.01 -0.28 -0.08 0.00 -0.00 0.00 12 1 0.07 -0.18 0.22 0.25 -0.56 0.74 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 3062.3174 3117.8417 3134.6194 Red. masses -- 1.0993 1.0923 1.0930 Frc consts -- 6.0738 6.2563 6.3274 IR Inten -- 9.2274 0.6737 13.0289 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 -0.00 -0.00 -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 0.00 -0.00 0.05 0.03 0.02 -0.05 -0.03 -0.02 4 6 0.03 0.01 -0.08 -0.06 -0.02 -0.02 -0.06 -0.02 -0.02 5 1 -0.56 0.17 0.38 0.11 -0.04 -0.10 0.13 -0.05 -0.10 6 1 0.01 0.00 -0.02 0.55 0.32 0.25 0.52 0.31 0.24 7 1 0.14 -0.24 0.65 0.01 -0.05 0.14 0.02 -0.06 0.15 8 1 -0.00 -0.00 0.00 -0.55 -0.35 -0.25 0.56 0.37 0.25 9 17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 12 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 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 17 and mass 34.96885 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 139.96158 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 896.233571 1425.376656 2032.851335 X 0.993145 -0.114314 0.024405 Y 0.114430 0.993426 -0.003398 Z -0.023856 0.006168 0.999696 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09664 0.06077 0.04261 Rotational constants (GHZ): 2.01370 1.26615 0.88779 Zero-point vibrational energy 210492.3 (Joules/Mol) 50.30887 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.64 158.19 242.41 294.02 322.34 (Kelvin) 354.31 586.12 605.53 715.92 776.93 872.02 1039.60 1214.90 1246.47 1274.38 1377.14 1393.43 1538.86 1635.58 1936.41 2035.95 2130.59 2136.22 2393.38 3265.95 3292.34 4348.29 4405.99 4485.88 4510.02 Zero-point correction= 0.080172 (Hartree/Particle) Thermal correction to Energy= 0.088402 Thermal correction to Enthalpy= 0.089347 Thermal correction to Gibbs Free Energy= 0.045617 Sum of electronic and zero-point Energies= -1327.897494 Sum of electronic and thermal Energies= -1327.889264 Sum of electronic and thermal Enthalpies= -1327.888320 Sum of electronic and thermal Free Energies= -1327.932050 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.473 27.758 92.037 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.720 Rotational 0.889 2.981 29.342 Vibrational 53.696 21.796 21.975 Vibration 1 0.594 1.984 5.808 Vibration 2 0.606 1.941 3.270 Vibration 3 0.625 1.881 2.452 Vibration 4 0.640 1.834 2.094 Vibration 5 0.649 1.804 1.926 Vibration 6 0.661 1.769 1.757 Vibration 7 0.772 1.454 0.936 Vibration 8 0.783 1.425 0.889 Vibration 9 0.853 1.255 0.664 Vibration 10 0.895 1.162 0.565 Vibration 11 0.965 1.019 0.439 Q Log10(Q) Ln(Q) Total Bot 0.104178D-20 -20.982223 -48.313355 Total V=0 0.784215D+16 15.894435 36.598289 Vib (Bot) 0.277482D-34 -34.556764 -79.569891 Vib (Bot) 1 0.682634D+01 0.834188 1.920789 Vib (Bot) 2 0.186284D+01 0.270174 0.622100 Vib (Bot) 3 0.119668D+01 0.077979 0.179552 Vib (Bot) 4 0.974076D+00 -0.011407 -0.026266 Vib (Bot) 5 0.881393D+00 -0.054830 -0.126252 Vib (Bot) 6 0.793948D+00 -0.100208 -0.230738 Vib (Bot) 7 0.435153D+00 -0.361358 -0.832058 Vib (Bot) 8 0.416934D+00 -0.379932 -0.874826 Vib (Bot) 9 0.331006D+00 -0.480164 -1.105619 Vib (Bot) 10 0.293401D+00 -0.532539 -1.226215 Vib (Bot) 11 0.244823D+00 -0.611148 -1.407220 Vib (V=0) 0.208879D+03 2.319894 5.341754 Vib (V=0) 1 0.734463D+01 0.865970 1.993969 Vib (V=0) 2 0.242877D+01 0.385386 0.887385 Vib (V=0) 3 0.179694D+01 0.254533 0.586084 Vib (V=0) 4 0.159491D+01 0.202736 0.466816 Vib (V=0) 5 0.151334D+01 0.179936 0.414318 Vib (V=0) 6 0.143827D+01 0.157841 0.363442 Vib (V=0) 7 0.116284D+01 0.065520 0.150866 Vib (V=0) 8 0.115103D+01 0.061085 0.140653 Vib (V=0) 9 0.109964D+01 0.041249 0.094980 Vib (V=0) 10 0.107973D+01 0.033314 0.076709 Vib (V=0) 11 0.105672D+01 0.023960 0.055171 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.650829D+08 7.813467 17.991173 Rotational 0.576865D+06 5.761074 13.265363 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000006628 -0.000011335 0.000001581 2 6 -0.000003711 0.000002273 -0.000003631 3 6 -0.000000191 -0.000002429 -0.000002022 4 6 0.000001863 0.000002229 0.000001422 5 1 0.000000072 0.000000697 -0.000001897 6 1 0.000000732 0.000002152 -0.000000186 7 1 -0.000000308 0.000000483 -0.000001464 8 1 0.000001289 0.000000532 -0.000000840 9 17 -0.000002545 -0.000003352 0.000008648 10 17 -0.000003425 0.000003784 -0.000001455 11 1 0.000000428 0.000003566 0.000001506 12 1 -0.000000834 0.000001401 -0.000001663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011335 RMS 0.000003263 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015907 RMS 0.000003496 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 --- 0.00120 0.00204 0.01091 0.02034 0.02912 Eigenvalues --- 0.05136 0.05533 0.05772 0.06382 0.09256 Eigenvalues --- 0.10349 0.10643 0.11699 0.12298 0.13889 Eigenvalues --- 0.14368 0.15807 0.16787 0.17489 0.18819 Eigenvalues --- 0.19390 0.20200 0.21043 0.26673 0.30978 Eigenvalues --- 0.32689 0.33767 0.34726 0.34920 0.60131 Angle between quadratic step and forces= 69.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016063 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52768 0.00000 0.00000 0.00000 0.00000 3.52768 R2 3.93337 0.00001 0.00000 0.00004 0.00004 3.93342 R3 2.78489 -0.00000 0.00000 -0.00001 -0.00001 2.78488 R4 2.78022 -0.00000 0.00000 -0.00000 -0.00000 2.78022 R5 2.51760 -0.00000 0.00000 0.00001 0.00001 2.51760 R6 3.37038 0.00001 0.00000 0.00001 0.00001 3.37038 R7 2.82980 0.00000 0.00000 0.00000 0.00000 2.82981 R8 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R9 2.06795 -0.00000 0.00000 0.00000 0.00000 2.06795 R10 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R11 2.06798 -0.00000 0.00000 -0.00001 -0.00001 2.06797 A1 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A2 1.94007 -0.00000 0.00000 -0.00005 -0.00005 1.94002 A3 1.91079 0.00001 0.00000 0.00006 0.00006 1.91085 A4 1.86821 -0.00000 0.00000 -0.00002 -0.00002 1.86819 A5 1.87595 -0.00000 0.00000 -0.00005 -0.00005 1.87590 A6 1.94431 0.00000 0.00000 0.00005 0.00005 1.94435 A7 2.26959 -0.00001 0.00000 -0.00010 -0.00010 2.26949 A8 1.94972 0.00002 0.00000 0.00013 0.00013 1.94986 A9 2.06384 -0.00000 0.00000 -0.00003 -0.00003 2.06382 A10 2.21131 0.00000 0.00000 0.00003 0.00003 2.21135 A11 2.05644 -0.00000 0.00000 -0.00001 -0.00001 2.05643 A12 2.01539 -0.00000 0.00000 -0.00003 -0.00003 2.01537 A13 1.92329 -0.00000 0.00000 -0.00002 -0.00002 1.92328 A14 1.97655 0.00000 0.00000 0.00002 0.00002 1.97657 A15 1.91732 0.00000 0.00000 0.00001 0.00001 1.91732 A16 1.89171 -0.00000 0.00000 -0.00001 -0.00001 1.89170 A17 1.86207 0.00000 0.00000 0.00001 0.00001 1.86208 A18 1.88902 -0.00000 0.00000 -0.00001 -0.00001 1.88901 D1 -1.86507 0.00000 0.00000 0.00013 0.00013 -1.86494 D2 1.28475 0.00000 0.00000 0.00016 0.00016 1.28492 D3 0.20305 -0.00000 0.00000 0.00008 0.00008 0.20312 D4 -2.93032 -0.00000 0.00000 0.00011 0.00011 -2.93020 D5 2.35851 0.00000 0.00000 0.00015 0.00015 2.35866 D6 -0.77485 0.00000 0.00000 0.00018 0.00018 -0.77467 D7 0.03026 -0.00000 0.00000 -0.00001 -0.00001 0.03025 D8 -3.12090 -0.00000 0.00000 -0.00001 -0.00001 -3.12090 D9 -3.12001 -0.00000 0.00000 -0.00005 -0.00005 -3.12006 D10 0.01201 -0.00000 0.00000 -0.00004 -0.00004 0.01197 D11 -2.12774 0.00000 0.00000 0.00023 0.00023 -2.12751 D12 -0.00561 0.00000 0.00000 0.00022 0.00022 -0.00538 D13 2.10873 0.00000 0.00000 0.00023 0.00023 2.10896 D14 1.02322 0.00000 0.00000 0.00023 0.00023 1.02346 D15 -3.13783 0.00000 0.00000 0.00022 0.00022 -3.13761 D16 -1.02349 0.00000 0.00000 0.00023 0.00023 -1.02327 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000470 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-2.803488D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8668 -DE/DX = 0.0 ! ! R2 R(1,10) 2.0815 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4737 -DE/DX = 0.0 ! ! R4 R(1,12) 1.4712 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3323 -DE/DX = 0.0 ! ! R6 R(2,9) 1.7835 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4975 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0943 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0884 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.1847 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.158 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.4802 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.0403 -DE/DX = 0.0 ! ! A5 A(10,1,12) 107.4839 -DE/DX = 0.0 ! ! A6 A(11,1,12) 111.4007 -DE/DX = 0.0 ! ! A7 A(1,2,3) 130.0379 -DE/DX = 0.0 ! ! A8 A(1,2,9) 111.711 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.2496 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.6989 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.8256 -DE/DX = 0.0 ! ! A12 A(4,3,8) 115.4735 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.1967 -DE/DX = 0.0 ! ! A14 A(3,4,6) 113.2481 -DE/DX = 0.0 ! ! A15 A(3,4,7) 109.8541 -DE/DX = 0.0 ! ! A16 A(5,4,6) 108.3867 -DE/DX = 0.0 ! ! A17 A(5,4,7) 106.6889 -DE/DX = 0.0 ! ! A18 A(6,4,7) 108.2326 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -106.8606 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 73.611 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 11.6337 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) -167.8947 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 135.1328 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -44.3956 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 1.734 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -178.8142 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) -178.7634 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.6884 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -121.9106 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -0.3213 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 120.8211 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 58.6265 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -179.7842 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) -58.6418 -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 0.120145D+01 0.305379D+01 0.101863D+02 x 0.102888D+01 0.261515D+01 0.872319D+01 y -0.511550D+00 -0.130023D+01 -0.433710D+01 z 0.351021D+00 0.892206D+00 0.297608D+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 0.895495D+02 0.132699D+02 0.147647D+02 aniso 0.315802D+02 0.467970D+01 0.520687D+01 xx 0.102988D+03 0.152612D+02 0.169804D+02 yx -0.410394D+01 -0.608142D+00 -0.676649D+00 yy 0.730789D+02 0.108292D+02 0.120491D+02 zx 0.687819D+01 0.101924D+01 0.113406D+01 zy -0.614430D+01 -0.910491D+00 -0.101306D+01 zz 0.925820D+02 0.137192D+02 0.152647D+02 ---------------------------------------------------------------------- Dipole orientation: 14 -0.03864775 -0.16635232 0.09079117 6 -2.96832734 1.50536274 1.12368500 6 -3.46644189 2.72418473 3.26952960 6 -1.69454223 3.11996566 5.44013427 1 -2.49752923 2.32384627 7.17155398 1 0.15872862 2.28041849 5.13874098 1 -1.44051316 5.14405637 5.77933821 1 -5.33854626 3.54243180 3.49595648 17 -5.38834167 1.34113423 -1.21640114 17 1.82781039 1.93895581 -2.65792257 1 1.73447748 -0.49162862 2.21348057 1 -0.71802478 -2.61034848 -1.04716606 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.120145D+01 0.305379D+01 0.101863D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.120145D+01 0.305379D+01 0.101863D+02 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 0.895495D+02 0.132699D+02 0.147647D+02 aniso 0.315802D+02 0.467970D+01 0.520687D+01 xx 0.898485D+02 0.133142D+02 0.148140D+02 yx -0.192424D+01 -0.285143D+00 -0.317264D+00 yy 0.741594D+02 0.109893D+02 0.122272D+02 zx -0.961159D+00 -0.142429D+00 -0.158474D+00 zy 0.977065D+01 0.144786D+01 0.161096D+01 zz 0.104641D+03 0.155061D+02 0.172529D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C3H6Cl2Si1\BESSELMAN\12 -May-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C3H6SiCl2 Loudon 1.29\\0,1\Si,0.0074591664,-0.101906 8119,-0.0059302242\C,0.0547052842,-0.0115698209,1.8580516723\C,1.09513 53074,-0.0149454174,2.6901557013\C,2.5433754814,-0.0593689204,2.311951 9181\H,3.025358592,-0.9315631025,2.7641531068\H,2.7055482221,-0.096668 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ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 29 minutes 14.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 27.4 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed May 12 13:39:10 2021.