Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/623035/Gau-5657.inp" -scrdir="/scratch/webmo-13362/623035/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5658. 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). 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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 3-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- C5H8Cl2 cichlorocarbene trans-2-butene adduct R,R ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 3 B4 2 A3 1 D2 0 H 5 B5 3 A4 2 D3 0 H 5 B6 3 A5 2 D4 0 H 5 B7 3 A6 2 D5 0 C 2 B8 1 A7 3 D6 0 Cl 9 B9 2 A8 1 D7 0 Cl 9 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.52601 B2 1.51126 B3 1.09411 B4 1.52601 B5 1.11412 B6 1.11413 B7 1.11403 B8 1.53828 B9 1.1036 B10 1.1036 B11 1.09411 B12 1.11413 B13 1.11403 B14 1.11412 A1 116.32359 A2 118.76456 A3 116.32359 A4 109.74827 A5 109.35026 A6 114.02087 A7 120.66824 A8 120.47338 A9 123.15072 A10 111.26066 A11 109.35026 A12 114.02087 A13 109.74827 D1 -1.11212 D2 136.03484 D3 156.02989 D4 -85.43059 D5 34.34623 D6 -69.89272 D7 -142.39548 D8 -3.31652 D9 140.22781 D10 -85.43059 D11 34.34623 D12 156.02989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.526 estimate D2E/DX2 ! ! R2 R(1,13) 1.1141 estimate D2E/DX2 ! ! R3 R(1,14) 1.114 estimate D2E/DX2 ! ! R4 R(1,15) 1.1141 estimate D2E/DX2 ! ! R5 R(2,3) 1.5113 estimate D2E/DX2 ! ! R6 R(2,9) 1.5383 estimate D2E/DX2 ! ! R7 R(2,12) 1.0941 estimate D2E/DX2 ! ! R8 R(3,4) 1.0941 estimate D2E/DX2 ! ! R9 R(3,5) 1.526 estimate D2E/DX2 ! ! R10 R(3,9) 1.5383 estimate D2E/DX2 ! ! R11 R(5,6) 1.1141 estimate D2E/DX2 ! ! R12 R(5,7) 1.1141 estimate D2E/DX2 ! ! R13 R(5,8) 1.114 estimate D2E/DX2 ! ! R14 R(9,10) 1.1036 estimate D2E/DX2 ! ! R15 R(9,11) 1.1036 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.3503 estimate D2E/DX2 ! ! A2 A(2,1,14) 114.0209 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.7483 estimate D2E/DX2 ! ! A4 A(13,1,14) 107.0443 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.1984 estimate D2E/DX2 ! ! A6 A(14,1,15) 108.2994 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.3236 estimate D2E/DX2 ! ! A8 A(1,2,9) 120.6682 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.2607 estimate D2E/DX2 ! ! A10 A(3,2,12) 118.7646 estimate D2E/DX2 ! ! A11 A(9,2,12) 120.5574 estimate D2E/DX2 ! ! A12 A(2,3,4) 118.7646 estimate D2E/DX2 ! ! A13 A(2,3,5) 116.3236 estimate D2E/DX2 ! ! A14 A(4,3,5) 111.2607 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.5574 estimate D2E/DX2 ! ! A16 A(5,3,9) 120.6682 estimate D2E/DX2 ! ! A17 A(3,5,6) 109.7483 estimate D2E/DX2 ! ! A18 A(3,5,7) 109.3503 estimate D2E/DX2 ! ! A19 A(3,5,8) 114.0209 estimate D2E/DX2 ! ! A20 A(6,5,7) 108.1984 estimate D2E/DX2 ! ! A21 A(6,5,8) 108.2994 estimate D2E/DX2 ! ! A22 A(7,5,8) 107.0443 estimate D2E/DX2 ! ! A23 A(2,9,10) 120.4734 estimate D2E/DX2 ! ! A24 A(2,9,11) 123.1507 estimate D2E/DX2 ! ! A25 A(3,9,10) 123.1507 estimate D2E/DX2 ! ! A26 A(3,9,11) 120.4734 estimate D2E/DX2 ! ! A27 A(10,9,11) 105.5401 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -85.4306 estimate D2E/DX2 ! ! D2 D(13,1,2,9) -155.3233 estimate D2E/DX2 ! ! D3 D(13,1,2,12) 54.7972 estimate D2E/DX2 ! ! D4 D(14,1,2,3) 34.3462 estimate D2E/DX2 ! ! D5 D(14,1,2,9) -35.5465 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 174.574 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 156.0299 estimate D2E/DX2 ! ! D8 D(15,1,2,9) 86.1372 estimate D2E/DX2 ! ! D9 D(15,1,2,12) -63.7423 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -1.1121 estimate D2E/DX2 ! ! D11 D(1,2,3,5) 136.0348 estimate D2E/DX2 ! ! D12 D(12,2,3,4) -138.2591 estimate D2E/DX2 ! ! D13 D(12,2,3,5) -1.1121 estimate D2E/DX2 ! ! D14 D(1,2,9,10) -142.3955 estimate D2E/DX2 ! ! D15 D(1,2,9,11) -3.3165 estimate D2E/DX2 ! ! D16 D(12,2,9,10) 4.7102 estimate D2E/DX2 ! ! D17 D(12,2,9,11) 143.7892 estimate D2E/DX2 ! ! D18 D(2,3,5,6) 156.0299 estimate D2E/DX2 ! ! D19 D(2,3,5,7) -85.4306 estimate D2E/DX2 ! ! D20 D(2,3,5,8) 34.3462 estimate D2E/DX2 ! ! D21 D(4,3,5,6) -63.7423 estimate D2E/DX2 ! ! D22 D(4,3,5,7) 54.7972 estimate D2E/DX2 ! ! D23 D(4,3,5,8) 174.574 estimate D2E/DX2 ! ! D24 D(9,3,5,6) 86.1372 estimate D2E/DX2 ! ! D25 D(9,3,5,7) -155.3233 estimate D2E/DX2 ! ! D26 D(9,3,5,8) -35.5465 estimate D2E/DX2 ! ! D27 D(4,3,9,10) 143.7892 estimate D2E/DX2 ! ! D28 D(4,3,9,11) 4.7102 estimate D2E/DX2 ! ! D29 D(5,3,9,10) -3.3165 estimate D2E/DX2 ! ! D30 D(5,3,9,11) -142.3955 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= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.526011 3 6 0 1.354550 0.000000 2.196166 4 1 0 2.251673 -0.018615 1.570154 5 6 0 1.524521 0.949534 3.378623 6 1 0 2.340667 0.582188 4.042114 7 1 0 1.809084 1.959217 3.003337 8 1 0 0.604456 1.077130 3.993663 9 6 0 0.454864 -1.242485 2.310636 10 17 0 -0.056802 -1.533142 3.244259 11 17 0 0.744868 -2.190134 1.825049 12 1 0 -0.783690 0.652302 1.922746 13 1 0 0.083745 1.047848 -0.369157 14 1 0 0.840139 -0.574098 -0.453489 15 1 0 -0.958159 -0.426001 -0.376447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526011 0.000000 3 C 2.580300 1.511262 0.000000 4 H 2.745134 2.252183 1.094106 0.000000 5 C 3.826339 2.580300 1.526011 2.176378 0.000000 6 H 4.707054 3.485461 2.172302 2.545480 1.114118 7 H 4.016385 3.048575 2.167178 2.482281 1.114125 8 H 4.180301 2.759507 2.225723 3.128478 1.114035 9 C 2.662651 1.538281 1.538281 2.296670 2.662651 10 Cl 3.588728 2.303503 2.332582 3.228851 2.946577 11 Cl 2.946577 2.332582 2.303503 2.655358 3.588728 12 H 2.176378 1.094106 2.252183 3.128559 2.745134 13 H 1.114125 2.167178 3.048575 3.098093 4.016385 14 H 1.114035 2.225723 2.759507 2.529056 4.180301 15 H 1.114118 2.172302 3.485461 3.776009 4.707054 6 7 8 9 10 6 H 0.000000 7 H 1.804951 0.000000 8 H 1.806030 1.791633 0.000000 9 C 3.143835 3.544664 2.869768 0.000000 10 Cl 3.295308 3.966881 2.795065 1.103601 0.000000 11 Cl 3.892007 4.442751 3.923979 1.103601 1.757405 12 H 3.776009 3.098093 2.529056 2.296670 2.655358 13 H 4.976932 3.896293 4.393881 3.544664 4.442751 14 H 4.878425 4.393881 4.749659 2.869768 3.923979 15 H 5.605568 4.976932 4.878425 3.143835 3.892008 11 12 13 14 15 11 Cl 0.000000 12 H 3.228851 0.000000 13 H 3.966881 2.482281 0.000000 14 H 2.795065 3.128478 1.791633 0.000000 15 H 3.295308 2.545480 1.804951 1.806030 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494859 -1.193991 -1.421943 2 6 0 -0.754657 0.038355 -0.909953 3 6 0 0.754657 -0.038355 -0.909953 4 1 0 1.234985 -0.960094 -1.251638 5 6 0 1.494859 1.193991 -1.421943 6 1 0 2.523248 1.220172 -0.994169 7 1 0 1.580795 1.138579 -2.531366 8 1 0 0.991222 2.158076 -1.181189 9 6 0 0.000000 0.000000 0.429946 10 17 0 0.000000 0.878702 1.097641 11 17 0 -0.000000 -0.878702 1.097641 12 1 0 -1.234985 0.960094 -1.251638 13 1 0 -1.580795 -1.138579 -2.531366 14 1 0 -0.991222 -2.158076 -1.181189 15 1 0 -2.523248 -1.220172 -0.994169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5872682 2.3224644 1.5482388 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 547.4051804834 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 1.73D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) Virtual (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.16194499 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.9962 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52521-101.52521 -10.28948 -10.19388 -10.19363 Alpha occ. eigenvalues -- -10.18727 -10.18726 -9.49315 -9.49314 -7.25882 Alpha occ. eigenvalues -- -7.25841 -7.23840 -7.23818 -7.23755 -7.23749 Alpha occ. eigenvalues -- -1.31609 -0.95822 -0.88358 -0.74398 -0.69895 Alpha occ. eigenvalues -- -0.68511 -0.57511 -0.56280 -0.55025 -0.51382 Alpha occ. eigenvalues -- -0.44354 -0.42871 -0.40896 -0.40039 -0.38151 Alpha occ. eigenvalues -- -0.37274 -0.35989 -0.30103 -0.26739 -0.20074 Alpha occ. eigenvalues -- -0.18577 Alpha virt. eigenvalues -- 0.04078 0.10269 0.11435 0.11626 0.12047 Alpha virt. eigenvalues -- 0.14614 0.15821 0.16146 0.16994 0.17122 Alpha virt. eigenvalues -- 0.17636 0.21290 0.23319 0.25607 0.28286 Alpha virt. eigenvalues -- 0.34431 0.40816 0.42247 0.43542 0.45951 Alpha virt. eigenvalues -- 0.46971 0.48336 0.51556 0.51738 0.56125 Alpha virt. eigenvalues -- 0.56142 0.58723 0.59828 0.61263 0.63854 Alpha virt. eigenvalues -- 0.66913 0.71366 0.71473 0.74106 0.75959 Alpha virt. eigenvalues -- 0.77713 0.78726 0.80642 0.84320 0.86671 Alpha virt. eigenvalues -- 0.86972 0.89144 0.89406 0.91105 0.91455 Alpha virt. eigenvalues -- 0.94065 0.95072 1.00368 1.00918 1.03378 Alpha virt. eigenvalues -- 1.07986 1.16913 1.20955 1.22630 1.26884 Alpha virt. eigenvalues -- 1.28587 1.35355 1.49302 1.53335 1.62727 Alpha virt. eigenvalues -- 1.65723 1.73544 1.76917 1.87067 1.90180 Alpha virt. eigenvalues -- 1.92533 1.97768 1.99579 2.00040 2.08613 Alpha virt. eigenvalues -- 2.11859 2.14447 2.22200 2.22629 2.26839 Alpha virt. eigenvalues -- 2.30071 2.38654 2.41365 2.49121 2.57492 Alpha virt. eigenvalues -- 2.68602 2.75894 2.77844 2.78401 3.17741 Alpha virt. eigenvalues -- 3.20805 4.13108 4.21209 4.21562 4.41033 Alpha virt. eigenvalues -- 4.45868 4.57572 4.79122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098300 0.358793 -0.022841 -0.005438 0.002043 -0.000130 2 C 0.358793 5.562888 0.034256 -0.021894 -0.022841 0.005559 3 C -0.022841 0.034256 5.562888 0.362684 0.358793 -0.038303 4 H -0.005438 -0.021894 0.362684 0.563772 -0.042667 -0.001262 5 C 0.002043 -0.022841 0.358793 -0.042667 5.098300 0.368629 6 H -0.000130 0.005559 -0.038303 -0.001262 0.368629 0.581566 7 H 0.000263 -0.005947 -0.027328 -0.002283 0.357170 -0.031807 8 H 0.000099 -0.003771 -0.029696 0.004078 0.368050 -0.028284 9 C -0.022580 0.336226 0.336226 -0.024332 -0.022580 -0.005045 10 Cl 0.011180 -0.144880 -0.143270 0.012812 -0.021358 0.002961 11 Cl -0.021358 -0.143270 -0.144880 -0.007965 0.011180 -0.000137 12 H -0.042667 0.362684 -0.021894 0.001936 -0.005438 0.000091 13 H 0.357170 -0.027328 -0.005947 0.001219 0.000263 -0.000006 14 H 0.368050 -0.029696 -0.003771 0.002155 0.000099 0.000001 15 H 0.368629 -0.038303 0.005559 0.000091 -0.000130 0.000003 7 8 9 10 11 12 1 C 0.000263 0.000099 -0.022580 0.011180 -0.021358 -0.042667 2 C -0.005947 -0.003771 0.336226 -0.144880 -0.143270 0.362684 3 C -0.027328 -0.029696 0.336226 -0.143270 -0.144880 -0.021894 4 H -0.002283 0.004078 -0.024332 0.012812 -0.007965 0.001936 5 C 0.357170 0.368050 -0.022580 -0.021358 0.011180 -0.005438 6 H -0.031807 -0.028284 -0.005045 0.002961 -0.000137 0.000091 7 H 0.581856 -0.027276 0.005090 0.000098 -0.000721 0.001219 8 H -0.027276 0.551036 -0.007097 0.012470 0.001469 0.002155 9 C 0.005090 -0.007097 5.106036 0.067870 0.067870 -0.024332 10 Cl 0.000098 0.012470 0.067870 18.263044 -1.018962 -0.007965 11 Cl -0.000721 0.001469 0.067870 -1.018962 18.263044 0.012812 12 H 0.001219 0.002155 -0.024332 -0.007965 0.012812 0.563772 13 H -0.000053 -0.000001 0.005090 -0.000721 0.000098 -0.002283 14 H -0.000001 -0.000002 -0.007097 0.001469 0.012470 0.004078 15 H -0.000006 0.000001 -0.005045 -0.000137 0.002961 -0.001262 13 14 15 1 C 0.357170 0.368050 0.368629 2 C -0.027328 -0.029696 -0.038303 3 C -0.005947 -0.003771 0.005559 4 H 0.001219 0.002155 0.000091 5 C 0.000263 0.000099 -0.000130 6 H -0.000006 0.000001 0.000003 7 H -0.000053 -0.000001 -0.000006 8 H -0.000001 -0.000002 0.000001 9 C 0.005090 -0.007097 -0.005045 10 Cl -0.000721 0.001469 -0.000137 11 Cl 0.000098 0.012470 0.002961 12 H -0.002283 0.004078 -0.001262 13 H 0.581856 -0.027276 -0.031807 14 H -0.027276 0.551036 -0.028284 15 H -0.031807 -0.028284 0.581566 Mulliken charges: 1 1 C -0.449513 2 C -0.222478 3 C -0.222478 4 H 0.157093 5 C -0.449513 6 H 0.146163 7 H 0.149727 8 H 0.156768 9 C 0.193702 10 Cl -0.034610 11 Cl -0.034610 12 H 0.157093 13 H 0.149727 14 H 0.156768 15 H 0.146163 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003144 2 C -0.065385 3 C -0.065385 5 C 0.003144 9 C 0.193702 10 Cl -0.034610 11 Cl -0.034610 Electronic spatial extent (au): = 885.9638 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.4038 Tot= 1.4038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0130 YY= -57.0081 ZZ= -55.1953 XY= -0.3676 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3925 YY= -1.6026 ZZ= 0.2101 XY= -0.3676 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 10.6571 XYY= -0.0000 XXY= -0.0000 XXZ= 3.6055 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.7839 XYZ= 0.7949 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.1521 YYYY= -341.8554 ZZZZ= -498.5968 XXXY= -83.0809 XXXZ= 0.0000 YYYX= -84.4708 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.2484 XXZZ= -141.0451 YYZZ= -139.4242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.6764 N-N= 5.474051804834D+02 E-N=-3.735537533957D+03 KE= 1.118414337775D+03 Symmetry A KE= 5.766157203023D+02 Symmetry B KE= 5.417986174730D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007428732 -0.001468206 -0.005965624 2 6 0.011807266 0.048691959 -0.055971907 3 6 0.010067282 0.073508999 0.011757966 4 1 -0.005339273 -0.008316502 -0.002580363 5 6 0.007231852 0.000368347 0.006363568 6 1 -0.007390564 0.006847644 -0.003449088 7 1 -0.001357024 -0.009023847 0.003983566 8 1 0.009565872 -0.004581283 -0.007841550 9 6 0.351142840 1.961640117 -0.709747636 10 17 -1.042161438 -0.325124931 1.898992859 11 17 0.673129233 -1.736453137 -1.153086336 12 1 0.002772258 -0.006023986 0.007768944 13 1 -0.001939407 -0.009391482 0.002679346 14 1 -0.009575652 0.004526648 0.007861318 15 1 0.009475486 0.004799658 -0.000765062 ------------------------------------------------------------------- Cartesian Forces: Max 1.961640117 RMS 0.559434039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.175316619 RMS 0.364779438 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00422 0.00422 0.01767 0.01937 0.02540 Eigenvalues --- 0.03998 0.04109 0.04280 0.05299 0.05299 Eigenvalues --- 0.05789 0.05789 0.09254 0.10586 0.14741 Eigenvalues --- 0.15201 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18388 0.23066 0.25114 Eigenvalues --- 0.26940 0.29795 0.29795 0.29835 0.32167 Eigenvalues --- 0.32167 0.32168 0.32168 0.32177 0.32177 Eigenvalues --- 0.34342 0.34342 9.69078 9.69078 RFO step: Lambda=-9.87505011D-01 EMin= 4.21868052D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.03726435 RMS(Int)= 0.00246459 Iteration 2 RMS(Cart)= 0.00212709 RMS(Int)= 0.00053643 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00053637 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053637 ClnCor: largest displacement from symmetrization is 7.03D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88374 -0.00381 0.00000 -0.00238 -0.00238 2.88137 R2 2.10539 -0.00987 0.00000 -0.00604 -0.00604 2.09935 R3 2.10522 -0.01275 0.00000 -0.00781 -0.00781 2.09741 R4 2.10538 -0.00973 0.00000 -0.00596 -0.00596 2.09942 R5 2.85587 0.03247 0.00000 0.01472 0.01367 2.86954 R6 2.90693 0.03841 0.00000 0.02684 0.02735 2.93428 R7 2.06756 -0.00276 0.00000 -0.00166 -0.00166 2.06590 R8 2.06756 -0.00276 0.00000 -0.00166 -0.00166 2.06590 R9 2.88374 -0.00381 0.00000 -0.00238 -0.00238 2.88137 R10 2.90693 0.03841 0.00000 0.02684 0.02735 2.93428 R11 2.10538 -0.00973 0.00000 -0.00596 -0.00596 2.09942 R12 2.10539 -0.00987 0.00000 -0.00604 -0.00604 2.09935 R13 2.10522 -0.01275 0.00000 -0.00781 -0.00781 2.09741 R14 2.08550 2.17532 0.00000 0.16340 0.16340 2.24891 R15 2.08550 2.17532 0.00000 0.16340 0.16340 2.24891 A1 1.90852 0.00094 0.00000 0.00067 0.00067 1.90919 A2 1.99004 -0.00571 0.00000 -0.00401 -0.00400 1.98604 A3 1.91547 0.00685 0.00000 0.00479 0.00480 1.92026 A4 1.86827 0.00210 0.00000 0.00145 0.00145 1.86972 A5 1.88842 -0.00314 0.00000 -0.00216 -0.00216 1.88626 A6 1.89018 -0.00119 0.00000 -0.00085 -0.00084 1.88934 A7 2.03023 0.00979 0.00000 0.00584 0.00571 2.03594 A8 2.10606 0.00105 0.00000 0.00014 0.00004 2.10610 A9 1.94186 0.00343 0.00000 0.00289 0.00298 1.94485 A10 2.07283 -0.01072 0.00000 -0.00738 -0.00745 2.06538 A11 2.10412 -0.00591 0.00000 -0.00446 -0.00451 2.09961 A12 2.07283 -0.01072 0.00000 -0.00738 -0.00745 2.06538 A13 2.03023 0.00979 0.00000 0.00584 0.00571 2.03594 A14 1.94186 0.00343 0.00000 0.00289 0.00298 1.94485 A15 2.10412 -0.00591 0.00000 -0.00446 -0.00451 2.09961 A16 2.10606 0.00105 0.00000 0.00014 0.00004 2.10610 A17 1.91547 0.00685 0.00000 0.00479 0.00480 1.92026 A18 1.90852 0.00094 0.00000 0.00067 0.00067 1.90919 A19 1.99004 -0.00571 0.00000 -0.00401 -0.00400 1.98604 A20 1.88842 -0.00314 0.00000 -0.00216 -0.00216 1.88626 A21 1.89018 -0.00119 0.00000 -0.00085 -0.00084 1.88934 A22 1.86827 0.00210 0.00000 0.00145 0.00145 1.86972 A23 2.10266 -0.07654 0.00000 -0.05303 -0.05423 2.04843 A24 2.14939 -0.09139 0.00000 -0.06275 -0.06369 2.08570 A25 2.14939 -0.09139 0.00000 -0.06275 -0.06369 2.08570 A26 2.10266 -0.07654 0.00000 -0.05303 -0.05423 2.04843 A27 1.84202 0.20634 0.00000 0.14363 0.14499 1.98701 D1 -1.49105 0.00314 0.00000 0.00280 0.00293 -1.48812 D2 -2.71090 -0.00285 0.00000 -0.00264 -0.00276 -2.71367 D3 0.95639 0.00157 0.00000 0.00129 0.00130 0.95769 D4 0.59945 0.00273 0.00000 0.00249 0.00262 0.60207 D5 -0.62040 -0.00325 0.00000 -0.00295 -0.00308 -0.62348 D6 3.04689 0.00117 0.00000 0.00098 0.00098 3.04788 D7 2.72324 0.00232 0.00000 0.00217 0.00229 2.72553 D8 1.50338 -0.00367 0.00000 -0.00327 -0.00340 1.49998 D9 -1.11251 0.00075 0.00000 0.00066 0.00066 -1.11185 D10 -0.01941 -0.00009 0.00000 -0.00010 -0.00008 -0.01949 D11 2.37426 0.00487 0.00000 0.00302 0.00294 2.37719 D12 -2.41308 -0.00504 0.00000 -0.00322 -0.00310 -2.41617 D13 -0.01941 -0.00009 0.00000 -0.00010 -0.00008 -0.01949 D14 -2.48527 -0.06976 0.00000 -0.04904 -0.04778 -2.53305 D15 -0.05788 0.07161 0.00000 0.05121 0.04998 -0.00791 D16 0.08221 -0.07156 0.00000 -0.05099 -0.04982 0.03238 D17 2.50959 0.06980 0.00000 0.04925 0.04794 2.55753 D18 2.72324 0.00232 0.00000 0.00217 0.00229 2.72553 D19 -1.49105 0.00314 0.00000 0.00280 0.00293 -1.48812 D20 0.59945 0.00273 0.00000 0.00249 0.00262 0.60207 D21 -1.11251 0.00075 0.00000 0.00066 0.00066 -1.11185 D22 0.95639 0.00157 0.00000 0.00129 0.00130 0.95769 D23 3.04689 0.00117 0.00000 0.00098 0.00098 3.04788 D24 1.50338 -0.00367 0.00000 -0.00327 -0.00340 1.49998 D25 -2.71090 -0.00285 0.00000 -0.00264 -0.00276 -2.71367 D26 -0.62040 -0.00325 0.00000 -0.00295 -0.00308 -0.62348 D27 2.50959 0.06980 0.00000 0.04925 0.04794 2.55753 D28 0.08221 -0.07156 0.00000 -0.05099 -0.04982 0.03238 D29 -0.05788 0.07161 0.00000 0.05121 0.04998 -0.00791 D30 -2.48527 -0.06976 0.00000 -0.04904 -0.04778 -2.53305 Item Value Threshold Converged? Maximum Force 2.175317 0.000450 NO RMS Force 0.364779 0.000300 NO Maximum Displacement 0.190458 0.001800 NO RMS Displacement 0.037846 0.001200 NO Predicted change in Energy=-5.285713D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003155 -0.001860 -0.004361 2 6 0 -0.001244 0.001367 1.520388 3 6 0 1.356773 0.004100 2.199811 4 1 0 2.251317 -0.015126 1.571669 5 6 0 1.527415 0.949938 3.383510 6 1 0 2.341372 0.586509 4.046562 7 1 0 1.809637 1.958224 3.012207 8 1 0 0.609288 1.072001 3.995082 9 6 0 0.452935 -1.253264 2.314536 10 17 0 -0.104557 -1.482626 3.340627 11 17 0 0.794809 -2.228439 1.724263 12 1 0 -0.782449 0.653761 1.919442 13 1 0 0.081929 1.041784 -0.375473 14 1 0 0.833837 -0.577185 -0.451936 15 1 0 -0.957990 -0.425442 -0.382661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524753 0.000000 3 C 2.589945 1.518498 0.000000 4 H 2.750762 2.253206 1.093225 0.000000 5 C 3.837478 2.589945 1.524753 2.176730 0.000000 6 H 4.717304 3.494538 2.172354 2.548562 1.110965 7 H 4.028377 3.055177 2.164179 2.482810 1.110926 8 H 4.186145 2.764619 2.218591 3.122665 1.109900 9 C 2.674194 1.552756 1.552756 2.306299 2.674194 10 Cl 3.659494 2.350783 2.376406 3.291339 2.929598 11 Cl 2.929598 2.376406 2.350783 2.653951 3.659494 12 H 2.176730 1.093225 2.253206 3.126034 2.750762 13 H 1.110926 2.164179 3.055177 3.100752 4.028377 14 H 1.109900 2.218591 2.764619 2.533799 4.186145 15 H 1.110965 2.172354 3.494538 3.779870 4.717304 6 7 8 9 10 6 H 0.000000 7 H 1.798398 0.000000 8 H 1.799575 1.786693 0.000000 9 C 3.154500 3.555424 2.873245 0.000000 10 Cl 3.280584 3.951133 2.732034 1.190070 0.000000 11 Cl 3.963440 4.496313 4.010480 1.190070 1.994425 12 H 3.779870 3.100752 2.533799 2.306299 2.653951 13 H 4.986657 3.911676 4.402360 3.555424 4.496313 14 H 4.885011 4.402360 4.748285 2.873245 4.010480 15 H 5.614967 4.986657 4.885011 3.154500 3.963440 11 12 13 14 15 11 Cl 0.000000 12 H 3.291339 0.000000 13 H 3.951133 2.482810 0.000000 14 H 2.732034 3.122665 1.786693 0.000000 15 H 3.280584 2.548562 1.798398 1.799575 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264429 1.443184 -1.418739 2 6 0 0.000000 0.759249 -0.910482 3 6 0 -0.000000 -0.759249 -0.910482 4 1 0 -0.899615 -1.278169 -1.251887 5 6 0 1.264429 -1.443184 -1.418739 6 1 0 1.339855 -2.467134 -0.994381 7 1 0 1.216776 -1.531261 -2.525142 8 1 0 2.198599 -0.895943 -1.174340 9 6 0 0.000000 0.000000 0.443989 10 17 0 0.996415 0.039882 1.093477 11 17 0 -0.996415 -0.039882 1.093477 12 1 0 0.899615 1.278169 -1.251887 13 1 0 -1.216776 1.531261 -2.525142 14 1 0 -2.198599 0.895943 -1.174340 15 1 0 -1.339855 2.467134 -0.994381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3880974 2.2696823 1.5036318 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 527.2658558771 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 2.25D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.722722 0.000000 -0.000000 0.691139 Ang= 87.44 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.79175622 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007113702 -0.000391227 -0.004461206 2 6 0.017185503 0.038922809 -0.046033459 3 6 0.000871058 0.061949172 0.009536627 4 1 -0.004358545 -0.008183457 -0.002479166 5 6 0.007098159 0.000304398 0.004492622 6 1 -0.006051032 0.005662328 -0.002557891 7 1 -0.001321756 -0.007429069 0.003517390 8 1 0.008031171 -0.003142297 -0.006259005 9 6 0.210600675 1.176509062 -0.425676717 10 17 -0.658543477 -0.174648069 1.214009309 11 17 0.433269741 -1.083831237 -0.758674661 12 1 0.001875259 -0.005689281 0.007498509 13 1 -0.001429863 -0.007942694 0.002044320 14 1 -0.007858805 0.004105213 0.005910609 15 1 0.007745612 0.003804350 -0.000867280 ------------------------------------------------------------------- Cartesian Forces: Max 1.214009309 RMS 0.349425800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.388888164 RMS 0.232163686 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.30D-01 DEPred=-5.29D-01 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9479D-01 Trust test= 1.19D+00 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.603 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05688071 RMS(Int)= 0.02170588 Iteration 2 RMS(Cart)= 0.02236024 RMS(Int)= 0.00297688 Iteration 3 RMS(Cart)= 0.00059458 RMS(Int)= 0.00293138 Iteration 4 RMS(Cart)= 0.00000404 RMS(Int)= 0.00293138 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00293138 ClnCor: largest displacement from symmetrization is 8.53D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88137 -0.00262 -0.00476 0.00000 -0.00476 2.87661 R2 2.09935 -0.00825 -0.01209 0.00000 -0.01209 2.08726 R3 2.09741 -0.01044 -0.01563 0.00000 -0.01563 2.08178 R4 2.09942 -0.00781 -0.01192 0.00000 -0.01192 2.08750 R5 2.86954 0.00708 0.02735 0.00000 0.02303 2.89257 R6 2.93428 0.03837 0.05471 0.00000 0.05680 2.99108 R7 2.06590 -0.00200 -0.00333 0.00000 -0.00333 2.06257 R8 2.06590 -0.00200 -0.00333 0.00000 -0.00333 2.06257 R9 2.88137 -0.00262 -0.00476 0.00000 -0.00476 2.87661 R10 2.93428 0.03837 0.05471 0.00000 0.05680 2.99108 R11 2.09942 -0.00781 -0.01192 0.00000 -0.01192 2.08750 R12 2.09935 -0.00825 -0.01209 0.00000 -0.01209 2.08726 R13 2.09741 -0.01044 -0.01563 0.00000 -0.01563 2.08178 R14 2.24891 1.38889 0.32681 0.00000 0.32681 2.57571 R15 2.24891 1.38889 0.32681 0.00000 0.32681 2.57571 A1 1.90919 0.00090 0.00133 0.00000 0.00132 1.91051 A2 1.98604 -0.00400 -0.00801 0.00000 -0.00799 1.97804 A3 1.92026 0.00579 0.00959 0.00000 0.00960 1.92986 A4 1.86972 0.00118 0.00290 0.00000 0.00290 1.87262 A5 1.88626 -0.00271 -0.00432 0.00000 -0.00434 1.88192 A6 1.88934 -0.00132 -0.00168 0.00000 -0.00165 1.88769 A7 2.03594 0.00603 0.01143 0.00000 0.01103 2.04697 A8 2.10610 -0.00023 0.00008 0.00000 -0.00037 2.10572 A9 1.94485 0.00424 0.00597 0.00000 0.00636 1.95121 A10 2.06538 -0.00987 -0.01490 0.00000 -0.01522 2.05017 A11 2.09961 -0.00636 -0.00902 0.00000 -0.00923 2.09039 A12 2.06538 -0.00987 -0.01490 0.00000 -0.01522 2.05017 A13 2.03594 0.00603 0.01143 0.00000 0.01103 2.04697 A14 1.94485 0.00424 0.00597 0.00000 0.00636 1.95121 A15 2.09961 -0.00636 -0.00902 0.00000 -0.00923 2.09039 A16 2.10610 -0.00023 0.00008 0.00000 -0.00037 2.10572 A17 1.92026 0.00579 0.00959 0.00000 0.00960 1.92986 A18 1.90919 0.00090 0.00133 0.00000 0.00132 1.91051 A19 1.98604 -0.00400 -0.00801 0.00000 -0.00799 1.97804 A20 1.88626 -0.00271 -0.00432 0.00000 -0.00434 1.88192 A21 1.88934 -0.00132 -0.00168 0.00000 -0.00165 1.88769 A22 1.86972 0.00118 0.00290 0.00000 0.00290 1.87262 A23 2.04843 -0.02756 -0.10846 0.00000 -0.11468 1.93375 A24 2.08570 -0.03852 -0.12737 0.00000 -0.13238 1.95331 A25 2.08570 -0.03852 -0.12737 0.00000 -0.13238 1.95331 A26 2.04843 -0.02756 -0.10846 0.00000 -0.11468 1.93375 A27 1.98701 0.08370 0.28998 0.00000 0.29647 2.28348 D1 -1.48812 0.00502 0.00586 0.00000 0.00634 -1.48178 D2 -2.71367 -0.00479 -0.00553 0.00000 -0.00601 -2.71968 D3 0.95769 0.00137 0.00259 0.00000 0.00261 0.96030 D4 0.60207 0.00453 0.00523 0.00000 0.00572 0.60779 D5 -0.62348 -0.00528 -0.00615 0.00000 -0.00663 -0.63011 D6 3.04788 0.00088 0.00197 0.00000 0.00199 3.04987 D7 2.72553 0.00431 0.00459 0.00000 0.00505 2.73058 D8 1.49998 -0.00550 -0.00679 0.00000 -0.00730 1.49268 D9 -1.11185 0.00066 0.00133 0.00000 0.00132 -1.11053 D10 -0.01949 -0.00077 -0.00016 0.00000 -0.00005 -0.01954 D11 2.37719 0.00164 0.00588 0.00000 0.00556 2.38276 D12 -2.41617 -0.00318 -0.00619 0.00000 -0.00567 -2.42184 D13 -0.01949 -0.00077 -0.00016 0.00000 -0.00005 -0.01954 D14 -2.53305 -0.02778 -0.09557 0.00000 -0.08834 -2.62140 D15 -0.00791 0.03118 0.09995 0.00000 0.09274 0.08484 D16 0.03238 -0.03111 -0.09965 0.00000 -0.09273 -0.06035 D17 2.55753 0.02784 0.09587 0.00000 0.08836 2.64589 D18 2.72553 0.00431 0.00459 0.00000 0.00505 2.73058 D19 -1.48812 0.00502 0.00586 0.00000 0.00634 -1.48178 D20 0.60207 0.00453 0.00523 0.00000 0.00572 0.60779 D21 -1.11185 0.00066 0.00133 0.00000 0.00132 -1.11053 D22 0.95769 0.00137 0.00259 0.00000 0.00261 0.96030 D23 3.04788 0.00088 0.00197 0.00000 0.00199 3.04987 D24 1.49998 -0.00550 -0.00679 0.00000 -0.00730 1.49268 D25 -2.71367 -0.00479 -0.00553 0.00000 -0.00601 -2.71968 D26 -0.62348 -0.00528 -0.00615 0.00000 -0.00663 -0.63011 D27 2.55753 0.02784 0.09587 0.00000 0.08836 2.64589 D28 0.03238 -0.03111 -0.09965 0.00000 -0.09273 -0.06035 D29 -0.00791 0.03118 0.09995 0.00000 0.09274 0.08484 D30 -2.53305 -0.02778 -0.09557 0.00000 -0.08834 -2.62140 Item Value Threshold Converged? Maximum Force 1.388888 0.000450 NO RMS Force 0.232164 0.000300 NO Maximum Displacement 0.414846 0.001800 NO RMS Displacement 0.079078 0.001200 NO Predicted change in Energy=-3.713167D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009477 -0.010714 -0.010311 2 6 0 -0.003761 -0.001357 1.511886 3 6 0 1.359260 0.006655 2.208374 4 1 0 2.248175 -0.013718 1.575358 5 6 0 1.531326 0.945321 3.394335 6 1 0 2.341283 0.590115 4.056202 7 1 0 1.808279 1.950836 3.030713 8 1 0 0.617367 1.056109 3.999308 9 6 0 0.447773 -1.282101 2.324970 10 17 0 -0.194258 -1.344223 3.525690 11 17 0 0.901561 -2.271589 1.504736 12 1 0 -0.779457 0.651512 1.916057 13 1 0 0.078876 1.024533 -0.385065 14 1 0 0.820840 -0.588766 -0.446222 15 1 0 -0.957870 -0.428872 -0.392365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522236 0.000000 3 C 2.606973 1.530682 0.000000 4 H 2.758867 2.252865 1.091465 0.000000 5 C 3.857420 2.606973 1.522236 2.177684 0.000000 6 H 4.735356 3.510359 2.172386 2.554970 1.104659 7 H 4.049660 3.066168 2.158170 2.484158 1.104528 8 H 4.196199 2.773320 2.204360 3.111206 1.101629 9 C 2.697969 1.582812 1.582812 2.326405 2.697969 10 Cl 3.783609 2.427960 2.444097 3.396987 2.870002 11 Cl 2.870002 2.444097 2.427960 2.629893 3.783609 12 H 2.177684 1.091465 2.252865 3.118519 2.758867 13 H 1.104528 2.158170 3.066168 3.102754 4.049660 14 H 1.101629 2.204360 2.773320 2.540620 4.196199 15 H 1.104659 2.172386 3.510359 3.784575 4.735356 6 7 8 9 10 6 H 0.000000 7 H 1.785296 0.000000 8 H 1.786694 1.776790 0.000000 9 C 3.176120 3.577839 2.880867 0.000000 10 Cl 3.232967 3.887489 2.577721 1.363009 0.000000 11 Cl 4.095379 4.580351 4.168600 1.363009 2.478928 12 H 3.784575 3.102754 2.540620 2.326405 2.629893 13 H 5.003204 3.939088 4.417430 3.577839 4.580351 14 H 4.896257 4.417430 4.744444 2.880867 4.168600 15 H 5.631385 5.003204 4.896257 3.176120 4.095379 11 12 13 14 15 11 Cl 0.000000 12 H 3.396987 0.000000 13 H 3.887489 2.484158 0.000000 14 H 2.577721 3.111206 1.776790 0.000000 15 H 3.232967 2.554970 1.785296 1.786694 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256678 1.463107 -1.391829 2 6 0 0.000000 0.765341 -0.890745 3 6 0 -0.000000 -0.765341 -0.890745 4 1 0 -0.906403 -1.268749 -1.231787 5 6 0 1.256678 -1.463107 -1.391829 6 1 0 1.326502 -2.483649 -0.974830 7 1 0 1.215751 -1.549533 -2.492210 8 1 0 2.184401 -0.925111 -1.139880 9 6 0 0.000000 -0.000000 0.494733 10 17 0 1.239198 0.025682 1.061762 11 17 0 -1.239198 -0.025682 1.061762 12 1 0 0.906403 1.268749 -1.231787 13 1 0 -1.215751 1.549533 -2.492210 14 1 0 -2.184401 0.925111 -1.139880 15 1 0 -1.326502 2.483649 -0.974830 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2405448 2.0148901 1.4139686 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 497.1791203641 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 3.16D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999982 0.000000 -0.000000 0.005985 Ang= 0.69 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) Virtual (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.39661925 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006392216 0.001631504 -0.002557871 2 6 0.026366794 0.020338557 -0.027135080 3 6 -0.015630321 0.039640159 0.005433978 4 1 -0.002911814 -0.008527032 -0.001771597 5 6 0.006827121 0.000798071 0.001678818 6 1 -0.003297953 0.003287706 -0.000985520 7 1 -0.000651053 -0.004221571 0.001728459 8 1 0.005472322 -0.000379888 -0.003578908 9 6 0.078256665 0.437176545 -0.158176322 10 17 -0.254669535 -0.064462645 0.475451040 11 17 0.167834245 -0.420637918 -0.299935167 12 1 0.000323673 -0.005931477 0.007002879 13 1 -0.000876936 -0.004314455 0.001359990 14 1 -0.004889084 0.003638115 0.002400038 15 1 0.004238092 0.001964329 -0.000914736 ------------------------------------------------------------------- Cartesian Forces: Max 0.475451040 RMS 0.134703897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.541738378 RMS 0.090821406 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.221 exceeds DXMaxT= 0.505 scaled by 0.826 Quartic linear search produced a step of 1.65231. Iteration 1 RMS(Cart)= 0.07645151 RMS(Int)= 0.05840737 Iteration 2 RMS(Cart)= 0.05135629 RMS(Int)= 0.01666414 Iteration 3 RMS(Cart)= 0.01547045 RMS(Int)= 0.00653764 Iteration 4 RMS(Cart)= 0.00010128 RMS(Int)= 0.00653736 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00653736 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00653736 ClnCor: largest displacement from symmetrization is 7.75D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87661 -0.00028 -0.00786 0.00000 -0.00786 2.86875 R2 2.08726 -0.00458 -0.01998 0.00000 -0.01998 2.06728 R3 2.08178 -0.00654 -0.02582 0.00000 -0.02582 2.05596 R4 2.08750 -0.00407 -0.01969 0.00000 -0.01969 2.06781 R5 2.89257 -0.01443 0.03804 0.00000 0.03389 2.92646 R6 2.99108 0.02584 0.09385 0.00000 0.09582 3.08690 R7 2.06257 -0.00118 -0.00550 0.00000 -0.00550 2.05707 R8 2.06257 -0.00118 -0.00550 0.00000 -0.00550 2.05707 R9 2.87661 -0.00028 -0.00786 0.00000 -0.00786 2.86875 R10 2.99108 0.02584 0.09385 0.00000 0.09582 3.08690 R11 2.08750 -0.00407 -0.01969 0.00000 -0.01969 2.06781 R12 2.08726 -0.00458 -0.01998 0.00000 -0.01998 2.06728 R13 2.08178 -0.00654 -0.02582 0.00000 -0.02582 2.05596 R14 2.57571 0.54174 0.53999 0.00000 0.53999 3.11570 R15 2.57571 0.54174 0.53999 0.00000 0.53999 3.11570 A1 1.91051 -0.00037 0.00218 0.00000 0.00215 1.91266 A2 1.97804 -0.00038 -0.01321 0.00000 -0.01316 1.96488 A3 1.92986 0.00358 0.01586 0.00000 0.01587 1.94573 A4 1.87262 -0.00004 0.00479 0.00000 0.00478 1.87741 A5 1.88192 -0.00154 -0.00717 0.00000 -0.00724 1.87468 A6 1.88769 -0.00144 -0.00273 0.00000 -0.00265 1.88504 A7 2.04697 0.00273 0.01822 0.00000 0.01841 2.06538 A8 2.10572 0.00084 -0.00061 0.00000 -0.00108 2.10464 A9 1.95121 0.00232 0.01050 0.00000 0.01079 1.96200 A10 2.05017 -0.00634 -0.02514 0.00000 -0.02574 2.02443 A11 2.09039 -0.00571 -0.01524 0.00000 -0.01532 2.07506 A12 2.05017 -0.00634 -0.02514 0.00000 -0.02574 2.02443 A13 2.04697 0.00273 0.01822 0.00000 0.01841 2.06538 A14 1.95121 0.00232 0.01050 0.00000 0.01079 1.96200 A15 2.09039 -0.00571 -0.01524 0.00000 -0.01532 2.07506 A16 2.10572 0.00084 -0.00061 0.00000 -0.00108 2.10464 A17 1.92986 0.00358 0.01586 0.00000 0.01587 1.94573 A18 1.91051 -0.00037 0.00218 0.00000 0.00215 1.91266 A19 1.97804 -0.00038 -0.01321 0.00000 -0.01316 1.96488 A20 1.88192 -0.00154 -0.00717 0.00000 -0.00724 1.87468 A21 1.88769 -0.00144 -0.00273 0.00000 -0.00265 1.88504 A22 1.87262 -0.00004 0.00479 0.00000 0.00478 1.87741 A23 1.93375 0.02284 -0.18949 0.00000 -0.20246 1.73129 A24 1.95331 0.01898 -0.21874 0.00000 -0.22976 1.72356 A25 1.95331 0.01898 -0.21874 0.00000 -0.22976 1.72356 A26 1.93375 0.02284 -0.18949 0.00000 -0.20246 1.73129 A27 2.28348 -0.04514 0.48986 0.00000 0.50193 2.78541 D1 -1.48178 0.00504 0.01047 0.00000 0.01078 -1.47100 D2 -2.71968 -0.00559 -0.00993 0.00000 -0.01027 -2.72995 D3 0.96030 0.00078 0.00431 0.00000 0.00439 0.96469 D4 0.60779 0.00448 0.00945 0.00000 0.00976 0.61755 D5 -0.63011 -0.00615 -0.01096 0.00000 -0.01129 -0.64139 D6 3.04987 0.00023 0.00329 0.00000 0.00337 3.05324 D7 2.73058 0.00498 0.00835 0.00000 0.00860 2.73918 D8 1.49268 -0.00565 -0.01206 0.00000 -0.01245 1.48024 D9 -1.11053 0.00073 0.00219 0.00000 0.00221 -1.10831 D10 -0.01954 -0.00415 -0.00009 0.00000 0.00000 -0.01954 D11 2.38276 -0.00491 0.00919 0.00000 0.00887 2.39162 D12 -2.42184 -0.00339 -0.00937 0.00000 -0.00886 -2.43070 D13 -0.01954 -0.00415 -0.00009 0.00000 0.00000 -0.01954 D14 -2.62140 0.01303 -0.14597 0.00000 -0.12914 -2.75054 D15 0.08484 -0.00640 0.15324 0.00000 0.13599 0.22082 D16 -0.06035 0.00877 -0.15322 0.00000 -0.13651 -0.19686 D17 2.64589 -0.01066 0.14599 0.00000 0.12862 2.77450 D18 2.73058 0.00498 0.00835 0.00000 0.00860 2.73918 D19 -1.48178 0.00504 0.01047 0.00000 0.01078 -1.47100 D20 0.60779 0.00448 0.00945 0.00000 0.00976 0.61755 D21 -1.11053 0.00073 0.00219 0.00000 0.00221 -1.10831 D22 0.96030 0.00078 0.00431 0.00000 0.00439 0.96469 D23 3.04987 0.00023 0.00329 0.00000 0.00337 3.05324 D24 1.49268 -0.00565 -0.01206 0.00000 -0.01245 1.48024 D25 -2.71968 -0.00559 -0.00993 0.00000 -0.01027 -2.72995 D26 -0.63011 -0.00615 -0.01096 0.00000 -0.01129 -0.64139 D27 2.64589 -0.01066 0.14599 0.00000 0.12862 2.77450 D28 -0.06035 0.00877 -0.15322 0.00000 -0.13651 -0.19686 D29 0.08484 -0.00640 0.15324 0.00000 0.13599 0.22082 D30 -2.62140 0.01303 -0.14597 0.00000 -0.12914 -2.75054 Item Value Threshold Converged? Maximum Force 0.541738 0.000450 NO RMS Force 0.090821 0.000300 NO Maximum Displacement 0.739000 0.001800 NO RMS Displacement 0.140240 0.001200 NO Predicted change in Energy=-3.440457D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021764 -0.042215 -0.013632 2 6 0 -0.009714 -0.022920 1.504275 3 6 0 1.359093 -0.005963 2.228352 4 1 0 2.238353 -0.028204 1.586977 5 6 0 1.533608 0.920932 3.417877 6 1 0 2.336988 0.579324 4.077606 7 1 0 1.801650 1.921735 3.066749 8 1 0 0.626914 1.013288 4.012052 9 6 0 0.435938 -1.348213 2.348890 10 17 0 -0.310291 -1.011786 3.780099 11 17 0 1.085202 -2.226334 1.113674 12 1 0 -0.775930 0.630832 1.917162 13 1 0 0.072167 0.979124 -0.394141 14 1 0 0.797217 -0.624577 -0.430516 15 1 0 -0.959518 -0.451280 -0.401758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518078 0.000000 3 C 2.633357 1.548614 0.000000 4 H 2.769526 2.249594 1.088556 0.000000 5 C 3.888713 2.633357 1.518078 2.179386 0.000000 6 H 4.763219 3.534365 2.172230 2.565552 1.094239 7 H 4.082974 3.082863 2.148204 2.486503 1.093957 8 H 4.212006 2.787107 2.180950 3.092318 1.087965 9 C 2.737998 1.633517 1.633517 2.360431 2.737998 10 Cl 3.926284 2.499515 2.491274 3.503256 2.695658 11 Cl 2.695658 2.491274 2.499515 2.526964 3.926284 12 H 2.179386 1.088556 2.249594 3.103104 2.769526 13 H 1.093957 2.148204 3.082863 3.103530 4.082974 14 H 1.087965 2.180950 2.787107 2.550061 4.212006 15 H 1.094239 2.172230 3.534365 3.789516 4.763219 6 7 8 9 10 6 H 0.000000 7 H 1.763657 0.000000 8 H 1.765496 1.760363 0.000000 9 C 3.212141 3.615666 2.894696 0.000000 10 Cl 3.102939 3.684387 2.243453 1.648757 0.000000 11 Cl 4.268909 4.640504 4.371015 1.648757 3.245358 12 H 3.789516 3.103530 2.550061 2.360431 2.526964 13 H 5.028497 3.982133 4.441109 3.615666 4.640504 14 H 4.913597 4.441109 4.737933 2.894696 4.371015 15 H 5.656306 5.028497 4.913597 3.212141 4.268909 11 12 13 14 15 11 Cl 0.000000 12 H 3.503256 0.000000 13 H 3.684387 2.486503 0.000000 14 H 2.243453 3.092318 1.760363 0.000000 15 H 3.102939 2.565552 1.763657 1.765496 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243315 1.494888 -1.282878 2 6 0 0.000000 0.774307 -0.793499 3 6 0 -0.000000 -0.774307 -0.793499 4 1 0 -0.917299 -1.251350 -1.134010 5 6 0 1.243315 -1.494888 -1.282878 6 1 0 1.303758 -2.509714 -0.878114 7 1 0 1.213422 -1.578592 -2.373219 8 1 0 2.160242 -0.972295 -1.018666 9 6 0 0.000000 -0.000000 0.644843 10 17 0 1.622625 -0.013280 0.936926 11 17 0 -1.622625 0.013280 0.936926 12 1 0 0.917299 1.251350 -1.134010 13 1 0 -1.213422 1.578592 -2.373219 14 1 0 -2.160242 0.972295 -1.018666 15 1 0 -1.303758 2.509714 -0.878114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4305682 1.5335390 1.2745574 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 468.2692650241 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 4.12D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999948 -0.000000 -0.000000 0.010168 Ang= 1.17 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.57357512 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006360755 0.009106068 -0.002459277 2 6 0.035021558 0.000027974 -0.003629831 3 6 -0.032678756 0.013059965 -0.001105561 4 1 -0.000896095 -0.008026619 0.000342933 5 6 0.009087423 0.006126315 -0.003052003 6 1 0.001551280 -0.000689445 0.001583185 7 1 0.001895340 0.001731805 -0.002335141 8 1 0.005384624 0.007699492 -0.000465106 9 6 0.030529317 0.170550346 -0.061707397 10 17 -0.058248661 -0.076138462 0.087131017 11 17 0.021895056 -0.126948947 -0.013651276 12 1 -0.001662440 -0.006266498 0.004828508 13 1 -0.000997674 0.003282960 0.000520732 14 1 -0.002665841 0.007488838 -0.005030235 15 1 -0.001854377 -0.001003791 -0.000970549 ------------------------------------------------------------------- Cartesian Forces: Max 0.170550346 RMS 0.039573169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133449461 RMS 0.028786546 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00422 0.01742 0.01945 0.02467 Eigenvalues --- 0.03410 0.04079 0.04663 0.05353 0.05354 Eigenvalues --- 0.05681 0.05681 0.09161 0.10568 0.15108 Eigenvalues --- 0.15980 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.17916 0.21807 0.23831 0.25220 Eigenvalues --- 0.27626 0.29773 0.29795 0.29949 0.32156 Eigenvalues --- 0.32167 0.32168 0.32168 0.32177 0.32205 Eigenvalues --- 0.34341 0.34342 0.89690 9.69078 RFO step: Lambda=-1.63042647D-01 EMin= 4.21850270D-03 Quartic linear search produced a step of -0.18707. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.970 Iteration 1 RMS(Cart)= 0.11736752 RMS(Int)= 0.02245491 Iteration 2 RMS(Cart)= 0.03202348 RMS(Int)= 0.00104083 Iteration 3 RMS(Cart)= 0.00100167 RMS(Int)= 0.00026684 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00026684 ClnCor: largest displacement from symmetrization is 2.96D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86875 0.00779 0.00147 0.01406 0.01553 2.88428 R2 2.06728 0.00280 0.00374 0.00279 0.00652 2.07380 R3 2.05596 -0.00409 0.00483 -0.01016 -0.00533 2.05063 R4 2.06781 0.00231 0.00368 0.00206 0.00574 2.07355 R5 2.92646 -0.01909 -0.00634 -0.03252 -0.03891 2.88754 R6 3.08690 0.01693 -0.01793 0.04086 0.02296 3.10986 R7 2.05707 -0.00076 0.00103 -0.00189 -0.00086 2.05621 R8 2.05707 -0.00076 0.00103 -0.00189 -0.00086 2.05621 R9 2.86875 0.00779 0.00147 0.01406 0.01553 2.88428 R10 3.08690 0.01693 -0.01793 0.04086 0.02296 3.10986 R11 2.06781 0.00231 0.00368 0.00206 0.00574 2.07355 R12 2.06728 0.00280 0.00374 0.00279 0.00652 2.07380 R13 2.05596 -0.00409 0.00483 -0.01016 -0.00533 2.05063 R14 3.11570 0.08646 -0.10102 0.12974 0.02872 3.14442 R15 3.11570 0.08646 -0.10102 0.12974 0.02872 3.14442 A1 1.91266 -0.00487 -0.00040 -0.01468 -0.01505 1.89760 A2 1.96488 0.01108 0.00246 0.03091 0.03337 1.99825 A3 1.94573 -0.00092 -0.00297 -0.00128 -0.00437 1.94136 A4 1.87741 -0.00363 -0.00090 -0.01039 -0.01115 1.86626 A5 1.87468 0.00072 0.00135 -0.00086 0.00040 1.87508 A6 1.88504 -0.00287 0.00050 -0.00522 -0.00486 1.88017 A7 2.06538 -0.00265 -0.00344 0.00390 -0.00013 2.06526 A8 2.10464 0.01028 0.00020 0.04727 0.04779 2.15244 A9 1.96200 -0.00978 -0.00202 -0.03397 -0.03593 1.92607 A10 2.02443 0.00614 0.00482 0.01172 0.01661 2.04104 A11 2.07506 -0.00246 0.00287 -0.01775 -0.01496 2.06010 A12 2.02443 0.00614 0.00482 0.01172 0.01661 2.04104 A13 2.06538 -0.00265 -0.00344 0.00390 -0.00013 2.06526 A14 1.96200 -0.00978 -0.00202 -0.03397 -0.03593 1.92607 A15 2.07506 -0.00246 0.00287 -0.01775 -0.01496 2.06010 A16 2.10464 0.01028 0.00020 0.04727 0.04779 2.15244 A17 1.94573 -0.00092 -0.00297 -0.00128 -0.00437 1.94136 A18 1.91266 -0.00487 -0.00040 -0.01468 -0.01505 1.89760 A19 1.96488 0.01108 0.00246 0.03091 0.03337 1.99825 A20 1.87468 0.00072 0.00135 -0.00086 0.00040 1.87508 A21 1.88504 -0.00287 0.00050 -0.00522 -0.00486 1.88017 A22 1.87741 -0.00363 -0.00090 -0.01039 -0.01115 1.86626 A23 1.73129 0.05041 0.03787 0.11986 0.15860 1.88989 A24 1.72356 0.06776 0.04298 0.17726 0.21987 1.94343 A25 1.72356 0.06776 0.04298 0.17726 0.21987 1.94343 A26 1.73129 0.05041 0.03787 0.11986 0.15860 1.88989 A27 2.78541 -0.13345 -0.09390 -0.33615 -0.42908 2.35632 D1 -1.47100 0.00345 -0.00202 0.00877 0.00666 -1.46435 D2 -2.72995 -0.00712 0.00192 -0.02675 -0.02479 -2.75474 D3 0.96469 -0.00233 -0.00082 -0.01101 -0.01159 0.95310 D4 0.61755 0.00272 -0.00183 0.00565 0.00359 0.62114 D5 -0.64139 -0.00785 0.00211 -0.02988 -0.02786 -0.66926 D6 3.05324 -0.00307 -0.00063 -0.01414 -0.01466 3.03858 D7 2.73918 0.00627 -0.00161 0.02010 0.01834 2.75752 D8 1.48024 -0.00430 0.00233 -0.01542 -0.01311 1.46713 D9 -1.10831 0.00048 -0.00041 0.00031 0.00010 -1.10822 D10 -0.01954 -0.01886 -0.00000 -0.08117 -0.08113 -0.10067 D11 2.39162 -0.03123 -0.00166 -0.11963 -0.12156 2.27006 D12 -2.43070 -0.00649 0.00166 -0.04271 -0.04070 -2.47141 D13 -0.01954 -0.01886 -0.00000 -0.08117 -0.08113 -0.10067 D14 -2.75054 0.04318 0.02416 0.12548 0.15004 -2.60050 D15 0.22082 -0.01963 -0.02544 -0.03375 -0.05930 0.16153 D16 -0.19686 0.03623 0.02554 0.10568 0.13165 -0.06521 D17 2.77450 -0.02659 -0.02406 -0.05355 -0.07768 2.69682 D18 2.73918 0.00627 -0.00161 0.02010 0.01834 2.75752 D19 -1.47100 0.00345 -0.00202 0.00877 0.00666 -1.46435 D20 0.61755 0.00272 -0.00183 0.00565 0.00359 0.62114 D21 -1.10831 0.00048 -0.00041 0.00031 0.00010 -1.10822 D22 0.96469 -0.00233 -0.00082 -0.01101 -0.01159 0.95310 D23 3.05324 -0.00307 -0.00063 -0.01414 -0.01466 3.03858 D24 1.48024 -0.00430 0.00233 -0.01542 -0.01311 1.46713 D25 -2.72995 -0.00712 0.00192 -0.02675 -0.02479 -2.75474 D26 -0.64139 -0.00785 0.00211 -0.02988 -0.02786 -0.66926 D27 2.77450 -0.02659 -0.02406 -0.05355 -0.07768 2.69682 D28 -0.19686 0.03623 0.02554 0.10568 0.13165 -0.06521 D29 0.22082 -0.01963 -0.02544 -0.03375 -0.05930 0.16153 D30 -2.75054 0.04318 0.02416 0.12548 0.15004 -2.60050 Item Value Threshold Converged? Maximum Force 0.133449 0.000450 NO RMS Force 0.028787 0.000300 NO Maximum Displacement 0.702510 0.001800 NO RMS Displacement 0.143173 0.001200 NO Predicted change in Energy=-9.918749D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009460 0.037719 -0.017570 2 6 0 0.000268 -0.023799 1.507453 3 6 0 1.349037 -0.005500 2.225324 4 1 0 2.239922 -0.046519 1.601945 5 6 0 1.547028 0.984703 3.369821 6 1 0 2.354402 0.662081 4.039209 7 1 0 1.837014 1.955927 2.949179 8 1 0 0.663105 1.154155 3.976044 9 6 0 0.432709 -1.366252 2.355417 10 17 0 -0.427386 -1.383539 3.779734 11 17 0 1.081443 -2.529728 1.358315 12 1 0 -0.784718 0.608819 1.916784 13 1 0 0.062373 1.087776 -0.328255 14 1 0 0.810396 -0.489640 -0.494297 15 1 0 -0.946218 -0.362461 -0.425438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526294 0.000000 3 C 2.622586 1.528022 0.000000 4 H 2.773021 2.241762 1.088100 0.000000 5 C 3.846278 2.622586 1.526294 2.160766 0.000000 6 H 4.736573 3.524509 2.178669 2.540763 1.097277 7 H 3.986300 3.061295 2.146923 2.446868 1.097409 8 H 4.200920 2.814404 2.209145 3.092623 1.085145 9 C 2.792439 1.645670 1.645670 2.361236 2.792439 10 Cl 4.076046 2.682357 2.733287 3.693903 3.110452 11 Cl 3.110452 2.733287 2.682357 2.750956 4.076046 12 H 2.160766 1.088100 2.241762 3.110794 2.773021 13 H 1.097409 2.146923 3.061295 3.123142 3.986300 14 H 1.085145 2.209145 2.814404 2.575681 4.200920 15 H 1.097277 2.178669 3.524509 3.789670 4.736573 6 7 8 9 10 6 H 0.000000 7 H 1.769150 0.000000 8 H 1.762558 1.753668 0.000000 9 C 3.262237 3.655338 3.005323 0.000000 10 Cl 3.462691 4.119388 2.769043 1.663954 0.000000 11 Cl 4.358355 4.819008 4.538558 1.663954 3.074668 12 H 3.789670 3.123142 2.575681 2.361236 2.750956 13 H 4.950692 3.826828 4.346524 3.655338 4.819008 14 H 4.925758 4.346524 4.765261 3.005323 4.538558 15 H 5.645959 4.950692 4.925758 3.262237 4.358355 11 12 13 14 15 11 Cl 0.000000 12 H 3.693903 0.000000 13 H 4.119388 2.446868 0.000000 14 H 2.769043 3.092623 1.753668 0.000000 15 H 3.462691 2.540763 1.769150 1.762558 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217931 1.488323 -1.512779 2 6 0 -0.000000 0.764011 -0.945690 3 6 0 -0.000000 -0.764011 -0.945690 4 1 0 -0.916046 -1.257028 -1.264681 5 6 0 1.217931 -1.488323 -1.512779 6 1 0 1.288827 -2.511601 -1.123043 7 1 0 1.110335 -1.558303 -2.602656 8 1 0 2.164958 -0.994929 -1.319795 9 6 0 0.000000 -0.000000 0.511882 10 17 0 1.534682 0.090254 1.148550 11 17 0 -1.534682 -0.090254 1.148550 12 1 0 0.916046 1.257028 -1.264681 13 1 0 -1.110335 1.558303 -2.602656 14 1 0 -2.164958 0.994929 -1.319795 15 1 0 -1.288827 2.511601 -1.123043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8799045 1.6417762 1.1883295 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 452.8947591006 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 4.25D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999904 0.000000 0.000000 -0.013847 Ang= -1.59 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.66513612 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009349846 -0.000719006 0.004341759 2 6 0.031785412 -0.018575376 -0.006298200 3 6 -0.035050688 0.000334094 0.012898140 4 1 -0.002131145 -0.010604443 -0.002646695 5 6 0.008129676 -0.006097407 -0.001875490 6 1 0.000074268 0.000546465 0.000212210 7 1 0.000569417 -0.000254697 -0.000821329 8 1 -0.005535611 -0.001680530 0.001395691 9 6 0.025903315 0.144707443 -0.052357089 10 17 -0.025992501 -0.034643370 0.048920059 11 17 0.008446512 -0.063376327 -0.013455221 12 1 -0.000956028 -0.006641878 0.008886645 13 1 -0.000524964 0.000503028 0.000731479 14 1 0.004557768 -0.003782140 0.000580776 15 1 0.000074415 0.000284144 -0.000512736 ------------------------------------------------------------------- Cartesian Forces: Max 0.144707443 RMS 0.028368865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055670157 RMS 0.013794479 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.16D-02 DEPred=-9.92D-02 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 6.93D-01 DXNew= 8.4853D-01 2.0789D+00 Trust test= 9.23D-01 RLast= 6.93D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.885 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.49907. Iteration 1 RMS(Cart)= 0.14780485 RMS(Int)= 0.05129717 Iteration 2 RMS(Cart)= 0.06868954 RMS(Int)= 0.00926543 Iteration 3 RMS(Cart)= 0.00983485 RMS(Int)= 0.00614572 Iteration 4 RMS(Cart)= 0.00013238 RMS(Int)= 0.00614455 Iteration 5 RMS(Cart)= 0.00000160 RMS(Int)= 0.00614455 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00614455 ClnCor: largest displacement from symmetrization is 7.88D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88428 -0.00525 0.02328 0.00000 0.02328 2.90755 R2 2.07380 0.00024 0.00978 0.00000 0.00978 2.08358 R3 2.05063 0.00503 -0.00799 0.00000 -0.00799 2.04264 R4 2.07355 0.00002 0.00861 0.00000 0.00861 2.08216 R5 2.88754 -0.01366 -0.05833 0.00000 -0.07201 2.81553 R6 3.10986 -0.02797 0.03443 0.00000 0.04054 3.15040 R7 2.05621 0.00017 -0.00129 0.00000 -0.00129 2.05492 R8 2.05621 0.00017 -0.00129 0.00000 -0.00129 2.05492 R9 2.88428 -0.00525 0.02328 0.00000 0.02328 2.90755 R10 3.10986 -0.02797 0.03443 0.00000 0.04054 3.15040 R11 2.07355 0.00002 0.00861 0.00000 0.00861 2.08216 R12 2.07380 0.00024 0.00978 0.00000 0.00978 2.08358 R13 2.05063 0.00503 -0.00799 0.00000 -0.00799 2.04264 R14 3.14442 0.05567 0.04305 0.00000 0.04305 3.18747 R15 3.14442 0.05567 0.04305 0.00000 0.04305 3.18747 A1 1.89760 -0.00048 -0.02257 0.00000 -0.02244 1.87516 A2 1.99825 -0.00450 0.05002 0.00000 0.05000 2.04825 A3 1.94136 0.00179 -0.00655 0.00000 -0.00703 1.93433 A4 1.86626 0.00238 -0.01671 0.00000 -0.01620 1.85006 A5 1.87508 -0.00019 0.00060 0.00000 0.00023 1.87532 A6 1.88017 0.00125 -0.00729 0.00000 -0.00777 1.87240 A7 2.06526 0.00837 -0.00019 0.00000 -0.00459 2.06066 A8 2.15244 0.00021 0.07164 0.00000 0.07171 2.22415 A9 1.92607 0.00398 -0.05386 0.00000 -0.05252 1.87354 A10 2.04104 -0.00802 0.02489 0.00000 0.02512 2.06615 A11 2.06010 -0.00518 -0.02243 0.00000 -0.02320 2.03690 A12 2.04104 -0.00802 0.02489 0.00000 0.02512 2.06615 A13 2.06526 0.00837 -0.00019 0.00000 -0.00459 2.06066 A14 1.92607 0.00398 -0.05386 0.00000 -0.05252 1.87354 A15 2.06010 -0.00518 -0.02243 0.00000 -0.02320 2.03690 A16 2.15244 0.00021 0.07164 0.00000 0.07171 2.22415 A17 1.94136 0.00179 -0.00655 0.00000 -0.00703 1.93433 A18 1.89760 -0.00048 -0.02257 0.00000 -0.02244 1.87516 A19 1.99825 -0.00450 0.05002 0.00000 0.05000 2.04825 A20 1.87508 -0.00019 0.00060 0.00000 0.00023 1.87532 A21 1.88017 0.00125 -0.00729 0.00000 -0.00777 1.87240 A22 1.86626 0.00238 -0.01671 0.00000 -0.01620 1.85006 A23 1.88989 0.02426 0.23776 0.00000 0.22787 2.11777 A24 1.94343 0.01493 0.32961 0.00000 0.31930 2.26274 A25 1.94343 0.01493 0.32961 0.00000 0.31930 2.26274 A26 1.88989 0.02426 0.23776 0.00000 0.22787 2.11777 A27 2.35632 -0.04612 -0.64322 0.00000 -0.62277 1.73355 D1 -1.46435 0.00033 0.00998 0.00000 0.01063 -1.45371 D2 -2.75474 -0.00138 -0.03717 0.00000 -0.03813 -2.79287 D3 0.95310 0.00195 -0.01737 0.00000 -0.01635 0.93675 D4 0.62114 0.00010 0.00538 0.00000 0.00555 0.62668 D5 -0.66926 -0.00161 -0.04177 0.00000 -0.04322 -0.71247 D6 3.03858 0.00173 -0.02197 0.00000 -0.02144 3.01715 D7 2.75752 -0.00020 0.02750 0.00000 0.02792 2.78545 D8 1.46713 -0.00191 -0.01965 0.00000 -0.02084 1.44629 D9 -1.10822 0.00142 0.00015 0.00000 0.00094 -1.10728 D10 -0.10067 -0.00062 -0.12162 0.00000 -0.12132 -0.22199 D11 2.27006 0.00656 -0.18223 0.00000 -0.18417 2.08589 D12 -2.47141 -0.00780 -0.06101 0.00000 -0.05847 -2.52988 D13 -0.10067 -0.00062 -0.12162 0.00000 -0.12132 -0.22199 D14 -2.60050 0.01296 0.22492 0.00000 0.23977 -2.36073 D15 0.16153 -0.01291 -0.08889 0.00000 -0.10195 0.05958 D16 -0.06521 0.01227 0.19736 0.00000 0.21164 0.14643 D17 2.69682 -0.01361 -0.11645 0.00000 -0.13008 2.56674 D18 2.75752 -0.00020 0.02750 0.00000 0.02792 2.78545 D19 -1.46435 0.00033 0.00998 0.00000 0.01063 -1.45371 D20 0.62114 0.00010 0.00538 0.00000 0.00555 0.62668 D21 -1.10822 0.00142 0.00015 0.00000 0.00094 -1.10728 D22 0.95310 0.00195 -0.01737 0.00000 -0.01635 0.93675 D23 3.03858 0.00173 -0.02197 0.00000 -0.02144 3.01715 D24 1.46713 -0.00191 -0.01965 0.00000 -0.02084 1.44629 D25 -2.75474 -0.00138 -0.03717 0.00000 -0.03813 -2.79287 D26 -0.66926 -0.00161 -0.04177 0.00000 -0.04322 -0.71247 D27 2.69682 -0.01361 -0.11645 0.00000 -0.13008 2.56674 D28 -0.06521 0.01227 0.19736 0.00000 0.21164 0.14643 D29 0.16153 -0.01291 -0.08889 0.00000 -0.10195 0.05958 D30 -2.60050 0.01296 0.22492 0.00000 0.23977 -2.36073 Item Value Threshold Converged? Maximum Force 0.055670 0.000450 NO RMS Force 0.013794 0.000300 NO Maximum Displacement 1.063407 0.001800 NO RMS Displacement 0.213220 0.001200 NO Predicted change in Energy=-4.795223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013919 0.153719 -0.011359 2 6 0 0.017404 -0.031713 1.516034 3 6 0 1.329454 -0.011260 2.221691 4 1 0 2.237339 -0.078302 1.626947 5 6 0 1.559956 1.071528 3.290225 6 1 0 2.373057 0.780086 3.974303 7 1 0 1.879972 1.988325 2.767959 8 1 0 0.713850 1.355826 3.899867 9 6 0 0.425867 -1.404477 2.369247 10 17 0 -0.513343 -1.946269 3.661307 11 17 0 1.002619 -2.887533 1.809804 12 1 0 -0.794847 0.569591 1.917476 13 1 0 0.051941 1.237081 -0.212777 14 1 0 0.833016 -0.281464 -0.566408 15 1 0 -0.920290 -0.231396 -0.450650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538612 0.000000 3 C 2.596991 1.489914 0.000000 4 H 2.771548 2.223193 1.087415 0.000000 5 C 3.759396 2.596991 1.538612 2.132475 0.000000 6 H 4.673690 3.500173 2.187919 2.503065 1.101833 7 H 3.817400 3.019442 2.144719 2.387586 1.102583 8 H 4.151222 2.844812 2.250370 3.089322 1.080919 9 C 2.874884 1.667122 1.667122 2.364568 2.874884 10 Cl 4.263383 2.923939 3.035236 3.897971 3.680132 11 Cl 3.680132 3.035236 2.923939 3.074044 4.263383 12 H 2.132475 1.087415 2.223193 3.114213 2.771548 13 H 1.102583 2.144719 3.019442 3.144962 3.817400 14 H 1.080919 2.250370 2.844812 2.612318 4.151222 15 H 1.101833 2.187919 3.500173 3.782917 4.673690 6 7 8 9 10 6 H 0.000000 7 H 1.777144 0.000000 8 H 1.757836 1.743879 0.000000 9 C 3.337675 3.712748 3.169385 0.000000 10 Cl 3.982749 4.691169 3.530828 1.686735 0.000000 11 Cl 4.473767 5.045969 4.738971 1.686735 2.571416 12 H 3.782917 3.144962 2.612318 2.364568 3.074044 13 H 4.809165 3.576430 4.167261 3.712748 5.045969 14 H 4.910874 4.167261 4.758417 3.169385 4.738971 15 H 5.607980 4.809165 4.910874 3.337675 4.473767 11 12 13 14 15 11 Cl 0.000000 12 H 3.897971 0.000000 13 H 4.691169 2.387586 0.000000 14 H 3.530828 3.089322 1.743879 0.000000 15 H 3.982749 2.503065 1.777144 1.757836 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172873 1.468888 -1.831442 2 6 0 -0.000000 0.744957 -1.147616 3 6 0 0.000000 -0.744957 -1.147616 4 1 0 -0.912305 -1.261856 -1.435690 5 6 0 1.172873 -1.468888 -1.831442 6 1 0 1.260061 -2.504916 -1.466641 7 1 0 0.948510 -1.515930 -2.909930 8 1 0 2.151162 -1.016432 -1.750084 9 6 0 0.000000 -0.000000 0.343804 10 17 0 1.266296 0.222576 1.435605 11 17 0 -1.266296 -0.222576 1.435605 12 1 0 0.912305 1.261856 -1.435690 13 1 0 -0.948510 1.515930 -2.909930 14 1 0 -2.151162 1.016432 -1.750084 15 1 0 -1.260061 2.504916 -1.466641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029461 1.3840063 1.0953843 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 443.6098828036 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 4.35D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999778 0.000000 -0.000000 -0.021062 Ang= -2.41 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.65623576 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017776576 -0.001735832 0.005095483 2 6 0.017402586 -0.035522050 -0.021632077 3 6 -0.024969469 -0.006749924 0.036926643 4 1 -0.003173926 -0.013229198 -0.005869157 5 6 0.015695067 -0.009892402 -0.000888233 6 1 -0.001828021 0.002103946 -0.002042923 7 1 0.000407434 -0.002852943 0.000640856 8 1 -0.011611379 -0.004705692 0.002297209 9 6 0.017442599 0.097442117 -0.035255861 10 17 -0.040133388 0.022835861 0.058552864 11 17 0.038429952 -0.032352017 -0.055109791 12 1 -0.000419803 -0.006846970 0.013132983 13 1 -0.001334628 -0.002326775 0.001233236 14 1 0.009267029 -0.008390888 0.002441309 15 1 0.002602523 0.002222766 0.000477460 ------------------------------------------------------------------- Cartesian Forces: Max 0.097442117 RMS 0.024820894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060067042 RMS 0.018633197 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00422 0.01833 0.02106 0.02448 Eigenvalues --- 0.03218 0.03919 0.04044 0.04872 0.04874 Eigenvalues --- 0.05858 0.05860 0.08436 0.09707 0.14601 Eigenvalues --- 0.15053 0.15966 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16054 0.16660 0.23026 0.25512 Eigenvalues --- 0.27843 0.29476 0.29774 0.29795 0.32163 Eigenvalues --- 0.32167 0.32168 0.32177 0.32180 0.32182 Eigenvalues --- 0.34342 0.34344 0.87517 9.69078 RFO step: Lambda=-2.62969461D-02 EMin= 4.21815876D-03 Quartic linear search produced a step of -0.53769. Iteration 1 RMS(Cart)= 0.15276198 RMS(Int)= 0.01116557 Iteration 2 RMS(Cart)= 0.01461225 RMS(Int)= 0.00369784 Iteration 3 RMS(Cart)= 0.00016497 RMS(Int)= 0.00369488 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00369488 ClnCor: largest displacement from symmetrization is 2.67D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90755 -0.01040 -0.01252 -0.02073 -0.03325 2.87431 R2 2.08358 -0.00256 -0.00526 -0.00243 -0.00768 2.07590 R3 2.04264 0.00915 0.00429 0.01769 0.02198 2.06462 R4 2.08216 -0.00317 -0.00463 -0.00387 -0.00850 2.07366 R5 2.81553 0.01845 0.03872 0.01878 0.06016 2.87569 R6 3.15040 -0.05433 -0.02180 -0.12846 -0.15153 2.99887 R7 2.05492 0.00138 0.00070 0.00147 0.00216 2.05708 R8 2.05492 0.00138 0.00070 0.00147 0.00216 2.05708 R9 2.90755 -0.01040 -0.01252 -0.02073 -0.03325 2.87431 R10 3.15040 -0.05433 -0.02180 -0.12846 -0.15153 2.99887 R11 2.08216 -0.00317 -0.00463 -0.00387 -0.00850 2.07366 R12 2.08358 -0.00256 -0.00526 -0.00243 -0.00768 2.07590 R13 2.04264 0.00915 0.00429 0.01769 0.02198 2.06462 R14 3.18747 0.05986 -0.02315 0.05923 0.03609 3.22355 R15 3.18747 0.05986 -0.02315 0.05923 0.03609 3.22355 A1 1.87516 0.00112 0.01207 -0.00134 0.01059 1.88575 A2 2.04825 -0.01263 -0.02688 -0.03767 -0.06457 1.98368 A3 1.93433 0.00397 0.00378 0.01407 0.01786 1.95219 A4 1.85006 0.00553 0.00871 0.01729 0.02585 1.87591 A5 1.87532 -0.00110 -0.00012 0.00001 -0.00022 1.87510 A6 1.87240 0.00383 0.00418 0.01012 0.01441 1.88681 A7 2.06066 0.02019 0.00247 0.06308 0.06586 2.12652 A8 2.22415 -0.00045 -0.03856 -0.01104 -0.04480 2.17935 A9 1.87354 0.00628 0.02824 0.04162 0.06597 1.93952 A10 2.06615 -0.01549 -0.01351 -0.03390 -0.05004 2.01611 A11 2.03690 -0.00588 0.01248 -0.05836 -0.04718 1.98971 A12 2.06615 -0.01549 -0.01351 -0.03390 -0.05004 2.01611 A13 2.06066 0.02019 0.00247 0.06308 0.06586 2.12652 A14 1.87354 0.00628 0.02824 0.04162 0.06597 1.93952 A15 2.03690 -0.00588 0.01248 -0.05836 -0.04718 1.98971 A16 2.22415 -0.00045 -0.03856 -0.01104 -0.04480 2.17935 A17 1.93433 0.00397 0.00378 0.01407 0.01786 1.95219 A18 1.87516 0.00112 0.01207 -0.00134 0.01059 1.88575 A19 2.04825 -0.01263 -0.02688 -0.03767 -0.06457 1.98368 A20 1.87532 -0.00110 -0.00012 0.00001 -0.00022 1.87510 A21 1.87240 0.00383 0.00418 0.01012 0.01441 1.88681 A22 1.85006 0.00553 0.00871 0.01729 0.02585 1.87591 A23 2.11777 -0.02060 -0.12253 0.02940 -0.08446 2.03331 A24 2.26274 -0.03928 -0.17169 -0.01315 -0.18154 2.08120 A25 2.26274 -0.03928 -0.17169 -0.01315 -0.18154 2.08120 A26 2.11777 -0.02060 -0.12253 0.02940 -0.08446 2.03331 A27 1.73355 0.06007 0.33486 -0.04208 0.28477 2.01833 D1 -1.45371 -0.00127 -0.00572 -0.01413 -0.02433 -1.47805 D2 -2.79287 0.00114 0.02050 -0.02066 0.00207 -2.79080 D3 0.93675 0.00280 0.00879 0.04531 0.05633 0.99308 D4 0.62668 -0.00142 -0.00298 -0.01714 -0.02453 0.60215 D5 -0.71247 0.00100 0.02324 -0.02367 0.00187 -0.71061 D6 3.01715 0.00266 0.01153 0.04230 0.05613 3.07328 D7 2.78545 -0.00278 -0.01501 -0.02105 -0.04060 2.74485 D8 1.44629 -0.00036 0.01120 -0.02758 -0.01420 1.43209 D9 -1.10728 0.00130 -0.00051 0.03839 0.04007 -1.06721 D10 -0.22199 0.00340 0.06524 -0.02973 0.03584 -0.18615 D11 2.08589 0.01959 0.09903 0.07489 0.17216 2.25805 D12 -2.52988 -0.01278 0.03144 -0.13436 -0.10047 -2.63035 D13 -0.22199 0.00340 0.06524 -0.02973 0.03584 -0.18615 D14 -2.36073 -0.01429 -0.12892 0.05069 -0.08630 -2.44703 D15 0.05958 0.00885 0.05482 -0.01219 0.04928 0.10886 D16 0.14643 -0.01250 -0.11380 0.00904 -0.11003 0.03640 D17 2.56674 0.01064 0.06994 -0.05384 0.02555 2.59229 D18 2.78545 -0.00278 -0.01501 -0.02105 -0.04060 2.74485 D19 -1.45371 -0.00127 -0.00572 -0.01413 -0.02433 -1.47805 D20 0.62668 -0.00142 -0.00298 -0.01714 -0.02453 0.60215 D21 -1.10728 0.00130 -0.00051 0.03839 0.04007 -1.06721 D22 0.93675 0.00280 0.00879 0.04531 0.05633 0.99308 D23 3.01715 0.00266 0.01153 0.04230 0.05613 3.07328 D24 1.44629 -0.00036 0.01120 -0.02758 -0.01420 1.43209 D25 -2.79287 0.00114 0.02050 -0.02066 0.00207 -2.79080 D26 -0.71247 0.00100 0.02324 -0.02367 0.00187 -0.71061 D27 2.56674 0.01064 0.06994 -0.05384 0.02555 2.59229 D28 0.14643 -0.01250 -0.11380 0.00904 -0.11003 0.03640 D29 0.05958 0.00885 0.05482 -0.01219 0.04928 0.10886 D30 -2.36073 -0.01429 -0.12892 0.05069 -0.08630 -2.44703 Item Value Threshold Converged? Maximum Force 0.060067 0.000450 NO RMS Force 0.018633 0.000300 NO Maximum Displacement 0.704457 0.001800 NO RMS Displacement 0.160962 0.001200 NO Predicted change in Energy=-3.339587D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027778 0.059248 -0.047324 2 6 0 0.023007 0.004059 1.471844 3 6 0 1.340093 0.043709 2.233050 4 1 0 2.236338 -0.068662 1.625531 5 6 0 1.574279 1.013074 3.381520 6 1 0 2.365830 0.663329 4.056258 7 1 0 1.903553 1.971028 2.956498 8 1 0 0.680790 1.208917 3.979008 9 6 0 0.450386 -1.267502 2.319688 10 17 0 -0.446980 -1.573487 3.737773 11 17 0 1.046156 -2.646368 1.511204 12 1 0 -0.790775 0.577101 1.912686 13 1 0 0.003334 1.114575 -0.350733 14 1 0 0.810214 -0.446625 -0.532639 15 1 0 -0.958532 -0.368654 -0.440698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521018 0.000000 3 C 2.659214 1.521750 0.000000 4 H 2.817983 2.219851 1.088559 0.000000 5 C 3.902992 2.659214 1.521018 2.166097 0.000000 6 H 4.788910 3.550021 2.181777 2.541852 1.097336 7 H 4.050665 3.099938 2.134343 2.458160 1.098517 8 H 4.246782 2.858362 2.200173 3.096900 1.092551 9 C 2.755295 1.586934 1.586934 2.260242 2.755295 10 Cl 4.143490 2.800710 2.841328 3.731790 3.301924 11 Cl 3.301924 2.841328 2.800710 2.841508 4.143490 12 H 2.166097 1.088559 2.219851 3.108517 2.817983 13 H 1.098517 2.134343 3.099938 3.208111 4.050665 14 H 1.092551 2.200173 2.858362 2.614265 4.246782 15 H 1.097336 2.181777 3.550021 3.816607 4.788910 6 7 8 9 10 6 H 0.000000 7 H 1.770099 0.000000 8 H 1.772849 1.766774 0.000000 9 C 3.226873 3.606285 2.989829 0.000000 10 Cl 3.607863 4.324232 3.011948 1.705831 0.000000 11 Cl 4.378690 4.913689 4.592033 1.705831 2.887583 12 H 3.816607 3.208111 2.614265 2.260242 2.841508 13 H 5.020616 3.909235 4.383436 3.606285 4.913689 14 H 4.970907 4.383436 4.807549 2.989829 4.592033 15 H 5.686738 5.020616 4.970907 3.226873 4.378690 11 12 13 14 15 11 Cl 0.000000 12 H 3.731790 0.000000 13 H 4.324232 2.458160 0.000000 14 H 3.011948 3.096900 1.766774 0.000000 15 H 3.607863 2.541852 1.770099 1.772849 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168079 1.563307 -1.596254 2 6 0 0.000000 0.760875 -1.043813 3 6 0 -0.000000 -0.760875 -1.043813 4 1 0 -0.950477 -1.229762 -1.292207 5 6 0 1.168079 -1.563307 -1.596254 6 1 0 1.202012 -2.576803 -1.176945 7 1 0 1.030905 -1.660652 -2.681817 8 1 0 2.140416 -1.093962 -1.429085 9 6 0 -0.000000 0.000000 0.348820 10 17 0 1.441827 0.075299 1.257294 11 17 0 -1.441827 -0.075299 1.257294 12 1 0 0.950477 1.229762 -1.292207 13 1 0 -1.030905 1.660652 -2.681817 14 1 0 -2.140416 1.093962 -1.429085 15 1 0 -1.202012 2.576803 -1.176945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7331554 1.6860441 1.1576581 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 448.4180144244 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 4.12D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.000000 -0.000000 0.012480 Ang= 1.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999455 -0.000000 -0.000000 0.032996 Ang= 3.78 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.70112014 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001110714 -0.000097422 0.002235221 2 6 0.012119177 -0.017082057 0.003196089 3 6 -0.017065964 -0.010552893 0.006802606 4 1 -0.001478137 -0.005630225 -0.002446019 5 6 0.000770552 -0.001802877 -0.001547667 6 1 -0.000894711 -0.000706412 -0.000775742 7 1 -0.000295927 -0.000183668 0.001135135 8 1 -0.001760831 -0.001990482 -0.000312064 9 6 0.014286955 0.079813287 -0.028877515 10 17 -0.015855149 -0.007749127 0.028225490 11 17 0.009452075 -0.028021293 -0.015283274 12 1 -0.000064113 -0.002985467 0.005563291 13 1 0.000096644 -0.000929615 -0.000732334 14 1 0.001085797 -0.001780560 0.001676478 15 1 0.000714346 -0.000301189 0.001140306 ------------------------------------------------------------------- Cartesian Forces: Max 0.079813287 RMS 0.015373384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033195053 RMS 0.007400326 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 DE= -3.60D-02 DEPred=-3.34D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-01 DXNew= 1.4270D+00 1.9138D+00 Trust test= 1.08D+00 RLast= 6.38D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00422 0.01749 0.01917 0.02562 Eigenvalues --- 0.03711 0.03953 0.04289 0.05210 0.05213 Eigenvalues --- 0.05811 0.05814 0.08553 0.09203 0.12243 Eigenvalues --- 0.14771 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.16093 0.17266 0.23592 0.25541 Eigenvalues --- 0.28621 0.29645 0.29795 0.29958 0.32166 Eigenvalues --- 0.32167 0.32168 0.32177 0.32180 0.32229 Eigenvalues --- 0.34342 0.34351 0.80175 9.69078 RFO step: Lambda=-9.37499306D-03 EMin= 4.21811034D-03 Quartic linear search produced a step of 0.34837. Iteration 1 RMS(Cart)= 0.05074107 RMS(Int)= 0.00238726 Iteration 2 RMS(Cart)= 0.00244950 RMS(Int)= 0.00185848 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00185848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00185848 ClnCor: largest displacement from symmetrization is 2.04D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87431 -0.00445 -0.00347 -0.01458 -0.01805 2.85626 R2 2.07590 -0.00069 0.00073 -0.00272 -0.00199 2.07391 R3 2.06462 0.00091 0.00488 -0.00126 0.00361 2.06824 R4 2.07366 -0.00090 0.00004 -0.00339 -0.00335 2.07032 R5 2.87569 -0.00723 -0.00413 -0.00402 -0.01267 2.86303 R6 2.99887 -0.02555 -0.03867 -0.09652 -0.13293 2.86594 R7 2.05708 0.00073 0.00030 0.00226 0.00256 2.05964 R8 2.05708 0.00073 0.00030 0.00226 0.00256 2.05964 R9 2.87431 -0.00445 -0.00347 -0.01458 -0.01805 2.85626 R10 2.99887 -0.02555 -0.03867 -0.09652 -0.13293 2.86594 R11 2.07366 -0.00090 0.00004 -0.00339 -0.00335 2.07032 R12 2.07590 -0.00069 0.00073 -0.00272 -0.00199 2.07391 R13 2.06462 0.00091 0.00488 -0.00126 0.00361 2.06824 R14 3.22355 0.03320 0.02757 0.02648 0.05405 3.27761 R15 3.22355 0.03320 0.02757 0.02648 0.05405 3.27761 A1 1.88575 0.00243 -0.00413 0.02471 0.02067 1.90642 A2 1.98368 -0.00357 -0.00507 -0.02125 -0.02647 1.95721 A3 1.95219 -0.00097 0.00377 -0.01394 -0.01037 1.94182 A4 1.87591 0.00079 0.00336 0.00574 0.00923 1.88515 A5 1.87510 0.00004 0.00000 0.00754 0.00757 1.88267 A6 1.88681 0.00151 0.00231 -0.00046 0.00146 1.88827 A7 2.12652 0.00397 0.02134 0.00582 0.02555 2.15207 A8 2.17935 -0.00068 0.00938 -0.02689 -0.01654 2.16281 A9 1.93952 0.00358 0.00469 0.03892 0.04223 1.98175 A10 2.01611 -0.00449 -0.00868 -0.00977 -0.02033 1.99578 A11 1.98971 -0.00262 -0.02452 -0.02014 -0.04506 1.94465 A12 2.01611 -0.00449 -0.00868 -0.00977 -0.02033 1.99578 A13 2.12652 0.00397 0.02134 0.00582 0.02555 2.15207 A14 1.93952 0.00358 0.00469 0.03892 0.04223 1.98175 A15 1.98971 -0.00262 -0.02452 -0.02014 -0.04506 1.94465 A16 2.17935 -0.00068 0.00938 -0.02689 -0.01654 2.16281 A17 1.95219 -0.00097 0.00377 -0.01394 -0.01037 1.94182 A18 1.88575 0.00243 -0.00413 0.02471 0.02067 1.90642 A19 1.98368 -0.00357 -0.00507 -0.02125 -0.02647 1.95721 A20 1.87510 0.00004 0.00000 0.00754 0.00757 1.88267 A21 1.88681 0.00151 0.00231 -0.00046 0.00146 1.88827 A22 1.87591 0.00079 0.00336 0.00574 0.00923 1.88515 A23 2.03331 0.00221 0.04996 -0.00144 0.04493 2.07824 A24 2.08120 -0.00296 0.04799 -0.02375 0.02028 2.10147 A25 2.08120 -0.00296 0.04799 -0.02375 0.02028 2.10147 A26 2.03331 0.00221 0.04996 -0.00144 0.04493 2.07824 A27 2.01833 -0.00144 -0.11775 0.01807 -0.09601 1.92231 D1 -1.47805 -0.00138 -0.00477 -0.01965 -0.02537 -1.50341 D2 -2.79080 0.00100 -0.01256 0.01134 -0.00127 -2.79208 D3 0.99308 0.00129 0.01393 0.02848 0.04349 1.03657 D4 0.60215 -0.00093 -0.00662 -0.00868 -0.01640 0.58575 D5 -0.71061 0.00145 -0.01441 0.02231 0.00769 -0.70292 D6 3.07328 0.00174 0.01209 0.03946 0.05245 3.12573 D7 2.74485 -0.00239 -0.00442 -0.03628 -0.04156 2.70329 D8 1.43209 -0.00001 -0.01221 -0.00529 -0.01746 1.41463 D9 -1.06721 0.00028 0.01429 0.01186 0.02730 -1.03991 D10 -0.18615 0.00118 -0.02978 0.01614 -0.01339 -0.19954 D11 2.25805 0.00694 -0.00419 0.08350 0.07809 2.33614 D12 -2.63035 -0.00459 -0.05537 -0.05122 -0.10487 -2.73522 D13 -0.18615 0.00118 -0.02978 0.01614 -0.01339 -0.19954 D14 -2.44703 0.00069 0.05346 -0.01124 0.04563 -2.40140 D15 0.10886 -0.00359 -0.01835 -0.01751 -0.03988 0.06898 D16 0.03640 0.00237 0.03540 -0.01040 0.02918 0.06558 D17 2.59229 -0.00191 -0.03641 -0.01667 -0.05633 2.53596 D18 2.74485 -0.00239 -0.00442 -0.03628 -0.04156 2.70329 D19 -1.47805 -0.00138 -0.00477 -0.01965 -0.02537 -1.50341 D20 0.60215 -0.00093 -0.00662 -0.00868 -0.01640 0.58575 D21 -1.06721 0.00028 0.01429 0.01186 0.02730 -1.03991 D22 0.99308 0.00129 0.01393 0.02848 0.04349 1.03657 D23 3.07328 0.00174 0.01209 0.03946 0.05245 3.12573 D24 1.43209 -0.00001 -0.01221 -0.00529 -0.01746 1.41463 D25 -2.79080 0.00100 -0.01256 0.01134 -0.00127 -2.79208 D26 -0.71061 0.00145 -0.01441 0.02231 0.00769 -0.70292 D27 2.59229 -0.00191 -0.03641 -0.01667 -0.05633 2.53596 D28 0.03640 0.00237 0.03540 -0.01040 0.02918 0.06558 D29 0.10886 -0.00359 -0.01835 -0.01751 -0.03988 0.06898 D30 -2.44703 0.00069 0.05346 -0.01124 0.04563 -2.40140 Item Value Threshold Converged? Maximum Force 0.033195 0.000450 NO RMS Force 0.007400 0.000300 NO Maximum Displacement 0.213887 0.001800 NO RMS Displacement 0.050175 0.001200 NO Predicted change in Energy=-7.622515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035590 0.041980 -0.056966 2 6 0 0.036831 0.041347 1.452763 3 6 0 1.340635 0.086675 2.223094 4 1 0 2.228914 -0.076955 1.613097 5 6 0 1.577419 1.004240 3.400607 6 1 0 2.348490 0.603445 4.067744 7 1 0 1.922382 1.979823 3.035000 8 1 0 0.667787 1.165166 3.987567 9 6 0 0.470647 -1.154318 2.278736 10 17 0 -0.408855 -1.545837 3.721459 11 17 0 1.020461 -2.604579 1.502393 12 1 0 -0.784929 0.576584 1.928308 13 1 0 -0.020493 1.077856 -0.419132 14 1 0 0.808078 -0.487444 -0.510599 15 1 0 -0.961861 -0.424241 -0.410406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511466 0.000000 3 C 2.663582 1.515048 0.000000 4 H 2.816245 2.201120 1.089913 0.000000 5 C 3.934787 2.663582 1.511466 2.188292 0.000000 6 H 4.797116 3.535229 2.164615 2.550007 1.095564 7 H 4.141153 3.133124 2.140474 2.519148 1.097466 8 H 4.256117 2.843643 2.174680 3.101305 1.094463 9 C 2.672622 1.516588 1.516588 2.166862 2.672622 10 Cl 4.115457 2.804420 2.823281 3.682476 3.248249 11 Cl 3.248249 2.823281 2.804420 2.803836 4.115457 12 H 2.188292 1.089913 2.201120 3.099955 2.816245 13 H 1.097466 2.140474 3.133124 3.243976 4.141153 14 H 1.094463 2.174680 2.843643 2.587926 4.256117 15 H 1.095564 2.164615 3.535229 3.794235 4.797116 6 7 8 9 10 6 H 0.000000 7 H 1.772723 0.000000 8 H 1.773900 1.773432 0.000000 9 C 3.133141 3.535861 2.887727 0.000000 10 Cl 3.513158 4.282076 2.929079 1.734434 0.000000 11 Cl 4.316955 4.917224 4.528956 1.734434 2.843964 12 H 3.794235 3.243976 2.587926 2.166862 2.803836 13 H 5.095999 4.064399 4.460981 3.535861 4.917224 14 H 4.952185 4.460981 4.794194 2.887727 4.528956 15 H 5.662896 5.095999 4.952185 3.133141 4.316955 11 12 13 14 15 11 Cl 0.000000 12 H 3.682476 0.000000 13 H 4.282076 2.519148 0.000000 14 H 2.929079 3.101305 1.773432 0.000000 15 H 3.513158 2.550007 1.772723 1.773900 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162164 1.587455 -1.553007 2 6 0 0.000000 0.757524 -1.057914 3 6 0 -0.000000 -0.757524 -1.057914 4 1 0 -0.972534 -1.206900 -1.258284 5 6 0 1.162164 -1.587455 -1.553007 6 1 0 1.170392 -2.578232 -1.085511 7 1 0 1.070132 -1.727615 -2.637589 8 1 0 2.125702 -1.107910 -1.354312 9 6 0 0.000000 -0.000000 0.255935 10 17 0 1.421551 0.035030 1.249025 11 17 0 -1.421551 -0.035030 1.249025 12 1 0 0.972534 1.206900 -1.258284 13 1 0 -1.070132 1.727615 -2.637589 14 1 0 -2.125702 1.107910 -1.354312 15 1 0 -1.170392 2.578232 -1.085511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7487623 1.7363405 1.1738741 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.6584747776 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 3.76D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999965 -0.000000 0.000000 0.008382 Ang= 0.96 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.70945949 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001291850 0.001125408 -0.000854921 2 6 -0.004100316 -0.002098415 0.001944260 3 6 0.003011821 -0.003982406 0.000255862 4 1 -0.000124629 0.000669766 -0.000732939 5 6 -0.000778987 0.001739676 -0.000181705 6 1 -0.000151443 -0.000363221 0.000114327 7 1 -0.000303974 -0.000182950 0.000991174 8 1 0.000300931 -0.000540243 -0.000245243 9 6 0.004049151 0.022620360 -0.008184349 10 17 -0.013305804 -0.000666441 0.021343601 11 17 0.009990110 -0.017856502 -0.014641753 12 1 0.000405582 0.000899764 0.000165062 13 1 0.000120503 -0.000841998 -0.000620334 14 1 -0.000423344 -0.000143608 0.000492669 15 1 0.000018547 -0.000379192 0.000154287 ------------------------------------------------------------------- Cartesian Forces: Max 0.022620360 RMS 0.006538604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024651450 RMS 0.004347533 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.34D-03 DEPred=-7.62D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 2.4000D+00 1.0342D+00 Trust test= 1.09D+00 RLast= 3.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00422 0.01745 0.01799 0.02583 Eigenvalues --- 0.04075 0.04125 0.04178 0.05394 0.05426 Eigenvalues --- 0.05730 0.05733 0.08628 0.09462 0.13118 Eigenvalues --- 0.14638 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.16097 0.17853 0.23584 0.25531 Eigenvalues --- 0.27422 0.28495 0.29795 0.29866 0.32167 Eigenvalues --- 0.32167 0.32168 0.32177 0.32188 0.32223 Eigenvalues --- 0.34342 0.34346 0.68288 9.69078 RFO step: Lambda=-2.30445197D-03 EMin= 4.21868052D-03 Quartic linear search produced a step of 0.12992. Iteration 1 RMS(Cart)= 0.01390020 RMS(Int)= 0.00015161 Iteration 2 RMS(Cart)= 0.00010376 RMS(Int)= 0.00012695 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012695 ClnCor: largest displacement from symmetrization is 5.22D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85626 0.00078 -0.00235 0.00343 0.00109 2.85735 R2 2.07391 -0.00059 -0.00026 -0.00183 -0.00209 2.07182 R3 2.06824 -0.00046 0.00047 -0.00240 -0.00193 2.06631 R4 2.07032 0.00010 -0.00044 0.00046 0.00002 2.07034 R5 2.86303 0.00230 -0.00165 0.00912 0.00713 2.87015 R6 2.86594 -0.00221 -0.01727 -0.00762 -0.02471 2.84122 R7 2.05964 0.00021 0.00033 0.00029 0.00062 2.06026 R8 2.05964 0.00021 0.00033 0.00029 0.00062 2.06026 R9 2.85626 0.00078 -0.00235 0.00343 0.00109 2.85735 R10 2.86594 -0.00221 -0.01727 -0.00762 -0.02471 2.84122 R11 2.07032 0.00010 -0.00044 0.00046 0.00002 2.07034 R12 2.07391 -0.00059 -0.00026 -0.00183 -0.00209 2.07182 R13 2.06824 -0.00046 0.00047 -0.00240 -0.00193 2.06631 R14 3.27761 0.02465 0.00702 0.03435 0.04137 3.31897 R15 3.27761 0.02465 0.00702 0.03435 0.04137 3.31897 A1 1.90642 0.00152 0.00269 0.01045 0.01315 1.91958 A2 1.95721 -0.00072 -0.00344 -0.00276 -0.00624 1.95097 A3 1.94182 -0.00045 -0.00135 -0.00426 -0.00566 1.93616 A4 1.88515 -0.00026 0.00120 -0.00107 0.00016 1.88531 A5 1.88267 -0.00022 0.00098 0.00065 0.00164 1.88431 A6 1.88827 0.00014 0.00019 -0.00292 -0.00284 1.88543 A7 2.15207 -0.00013 0.00332 -0.00422 -0.00097 2.15111 A8 2.16281 -0.00028 -0.00215 0.00130 -0.00069 2.16213 A9 1.98175 0.00043 0.00549 0.00387 0.00914 1.99089 A10 1.99578 0.00000 -0.00264 -0.00819 -0.01100 1.98478 A11 1.94465 0.00030 -0.00585 0.00794 0.00198 1.94663 A12 1.99578 0.00000 -0.00264 -0.00819 -0.01100 1.98478 A13 2.15207 -0.00013 0.00332 -0.00422 -0.00097 2.15111 A14 1.98175 0.00043 0.00549 0.00387 0.00914 1.99089 A15 1.94465 0.00030 -0.00585 0.00794 0.00198 1.94663 A16 2.16281 -0.00028 -0.00215 0.00130 -0.00069 2.16213 A17 1.94182 -0.00045 -0.00135 -0.00426 -0.00566 1.93616 A18 1.90642 0.00152 0.00269 0.01045 0.01315 1.91958 A19 1.95721 -0.00072 -0.00344 -0.00276 -0.00624 1.95097 A20 1.88267 -0.00022 0.00098 0.00065 0.00164 1.88431 A21 1.88827 0.00014 0.00019 -0.00292 -0.00284 1.88543 A22 1.88515 -0.00026 0.00120 -0.00107 0.00016 1.88531 A23 2.07824 -0.00315 0.00584 -0.01705 -0.01140 2.06684 A24 2.10147 -0.00300 0.00263 -0.00467 -0.00226 2.09921 A25 2.10147 -0.00300 0.00263 -0.00467 -0.00226 2.09921 A26 2.07824 -0.00315 0.00584 -0.01705 -0.01140 2.06684 A27 1.92231 0.00679 -0.01247 0.02393 0.01159 1.93391 D1 -1.50341 -0.00054 -0.00330 -0.00197 -0.00541 -1.50882 D2 -2.79208 0.00085 -0.00017 0.00392 0.00383 -2.78825 D3 1.03657 0.00000 0.00565 -0.01952 -0.01378 1.02279 D4 0.58575 -0.00031 -0.00213 0.00191 -0.00040 0.58535 D5 -0.70292 0.00107 0.00100 0.00781 0.00883 -0.69409 D6 3.12573 0.00023 0.00681 -0.01563 -0.00877 3.11696 D7 2.70329 -0.00096 -0.00540 -0.00683 -0.01234 2.69095 D8 1.41463 0.00043 -0.00227 -0.00093 -0.00311 1.41152 D9 -1.03991 -0.00042 0.00355 -0.02437 -0.02071 -1.06062 D10 -0.19954 0.00078 -0.00174 0.01096 0.00925 -0.19029 D11 2.33614 0.00145 0.01015 -0.00301 0.00707 2.34322 D12 -2.73522 0.00010 -0.01362 0.02493 0.01143 -2.72379 D13 -0.19954 0.00078 -0.00174 0.01096 0.00925 -0.19029 D14 -2.40140 -0.00218 0.00593 -0.00352 0.00255 -2.39885 D15 0.06898 0.00134 -0.00518 0.00877 0.00336 0.07234 D16 0.06558 -0.00130 0.00379 0.01819 0.02222 0.08780 D17 2.53596 0.00222 -0.00732 0.03048 0.02304 2.55900 D18 2.70329 -0.00096 -0.00540 -0.00683 -0.01234 2.69095 D19 -1.50341 -0.00054 -0.00330 -0.00197 -0.00541 -1.50882 D20 0.58575 -0.00031 -0.00213 0.00191 -0.00040 0.58535 D21 -1.03991 -0.00042 0.00355 -0.02437 -0.02071 -1.06062 D22 1.03657 0.00000 0.00565 -0.01952 -0.01378 1.02279 D23 3.12573 0.00023 0.00681 -0.01563 -0.00877 3.11696 D24 1.41463 0.00043 -0.00227 -0.00093 -0.00311 1.41152 D25 -2.79208 0.00085 -0.00017 0.00392 0.00383 -2.78825 D26 -0.70292 0.00107 0.00100 0.00781 0.00883 -0.69409 D27 2.53596 0.00222 -0.00732 0.03048 0.02304 2.55900 D28 0.06558 -0.00130 0.00379 0.01819 0.02222 0.08780 D29 0.06898 0.00134 -0.00518 0.00877 0.00336 0.07234 D30 -2.40140 -0.00218 0.00593 -0.00352 0.00255 -2.39885 Item Value Threshold Converged? Maximum Force 0.024651 0.000450 NO RMS Force 0.004348 0.000300 NO Maximum Displacement 0.044074 0.001800 NO RMS Displacement 0.013945 0.001200 NO Predicted change in Energy=-1.282025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038593 0.039421 -0.057722 2 6 0 0.034727 0.042717 1.452538 3 6 0 1.343071 0.087154 2.222650 4 1 0 2.223908 -0.072451 1.600330 5 6 0 1.579552 1.001944 3.403119 6 1 0 2.343802 0.589496 4.071021 7 1 0 1.928095 1.981179 3.054374 8 1 0 0.667574 1.155584 3.986478 9 6 0 0.473504 -1.138353 2.272960 10 17 0 -0.427847 -1.525338 3.729836 11 17 0 1.043784 -2.600883 1.485263 12 1 0 -0.777390 0.586229 1.935955 13 1 0 -0.027632 1.068535 -0.435625 14 1 0 0.805451 -0.493728 -0.503770 15 1 0 -0.962091 -0.437763 -0.403743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512042 0.000000 3 C 2.666715 1.518819 0.000000 4 H 2.807234 2.197185 1.090243 0.000000 5 C 3.939830 2.666715 1.512042 2.195351 0.000000 6 H 4.798427 3.533730 2.161084 2.560637 1.095574 7 H 4.162142 3.147754 2.149733 2.533604 1.096361 8 H 4.254415 2.838982 2.170007 3.102249 1.093443 9 C 2.661104 1.503511 1.503511 2.156964 2.661104 10 Cl 4.116501 2.803365 2.829822 3.698308 3.244002 11 Cl 3.244002 2.829822 2.803365 2.792652 4.116501 12 H 2.195351 1.090243 2.197185 3.091002 2.807234 13 H 1.096361 2.149733 3.147754 3.242899 4.162142 14 H 1.093443 2.170007 2.838982 2.572300 4.254415 15 H 1.095574 2.161084 3.533730 3.781581 4.798427 6 7 8 9 10 6 H 0.000000 7 H 1.772897 0.000000 8 H 1.771255 1.771818 0.000000 9 C 3.117130 3.529579 2.869836 0.000000 10 Cl 3.502994 4.278127 2.907431 1.756325 0.000000 11 Cl 4.307517 4.923354 4.528649 1.756325 2.891471 12 H 3.781581 3.242899 2.572300 2.156964 2.792652 13 H 5.114981 4.103398 4.477263 3.529579 4.923354 14 H 4.946575 4.477263 4.785558 2.869836 4.528649 15 H 5.657534 5.114981 4.946575 3.117130 4.307517 11 12 13 14 15 11 Cl 0.000000 12 H 3.698308 0.000000 13 H 4.278127 2.533604 0.000000 14 H 2.907431 3.102249 1.771818 0.000000 15 H 3.502994 2.560637 1.772897 1.771255 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165090 1.588437 -1.543621 2 6 0 -0.000000 0.759409 -1.052142 3 6 0 0.000000 -0.759409 -1.052142 4 1 0 -0.976446 -1.197968 -1.259145 5 6 0 1.165090 -1.588437 -1.543621 6 1 0 1.174606 -2.573368 -1.063930 7 1 0 1.086338 -1.740500 -2.626525 8 1 0 2.123325 -1.103124 -1.338989 9 6 0 0.000000 -0.000000 0.245487 10 17 0 1.444903 0.049063 1.242748 11 17 0 -1.444903 -0.049063 1.242748 12 1 0 0.976446 1.197968 -1.259145 13 1 0 -1.086338 1.740500 -2.626525 14 1 0 -2.123325 1.103124 -1.338989 15 1 0 -1.174606 2.573368 -1.063930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7391917 1.7182538 1.1717476 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.2905410460 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 3.76D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000000 0.000000 -0.002264 Ang= -0.26 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.71126812 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000578562 -0.000080179 -0.000314327 2 6 -0.004281034 0.002947792 -0.000173433 3 6 0.004971906 0.000911728 -0.001222993 4 1 0.000326351 0.000696810 0.000514373 5 6 -0.000536352 0.000315983 0.000229010 6 1 0.000071923 -0.000033405 0.000222442 7 1 -0.000088007 -0.000117133 0.000010462 8 1 -0.000149156 -0.000175573 0.000189604 9 6 0.001295165 0.007235370 -0.002617854 10 17 -0.007125507 -0.000977662 0.012149703 11 17 0.005078616 -0.010457184 -0.008012422 12 1 -0.000151150 0.000281944 -0.000868499 13 1 0.000045933 -0.000117910 0.000074580 14 1 0.000065768 -0.000290266 -0.000021057 15 1 -0.000103019 -0.000140313 -0.000159588 ------------------------------------------------------------------- Cartesian Forces: Max 0.012149703 RMS 0.003388178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013950454 RMS 0.002458858 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.81D-03 DEPred=-1.28D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.4000D+00 3.0659D-01 Trust test= 1.41D+00 RLast= 1.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00423 0.01742 0.01770 0.02590 Eigenvalues --- 0.04112 0.04161 0.04250 0.05485 0.05488 Eigenvalues --- 0.05667 0.05668 0.08715 0.09963 0.13439 Eigenvalues --- 0.14668 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16175 0.17781 0.23582 0.25306 Eigenvalues --- 0.25517 0.29604 0.29795 0.29896 0.32166 Eigenvalues --- 0.32167 0.32168 0.32177 0.32202 0.32216 Eigenvalues --- 0.34342 0.34362 0.41185 9.69078 RFO step: Lambda=-5.02221685D-04 EMin= 4.21868052D-03 Quartic linear search produced a step of 0.82902. Iteration 1 RMS(Cart)= 0.01222084 RMS(Int)= 0.00007888 Iteration 2 RMS(Cart)= 0.00010653 RMS(Int)= 0.00002306 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002306 ClnCor: largest displacement from symmetrization is 1.23D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85735 0.00039 0.00090 0.00009 0.00099 2.85833 R2 2.07182 -0.00014 -0.00173 0.00039 -0.00134 2.07048 R3 2.06631 0.00020 -0.00160 0.00176 0.00016 2.06647 R4 2.07034 0.00020 0.00002 0.00072 0.00074 2.07107 R5 2.87015 0.00270 0.00591 0.00989 0.01580 2.88595 R6 2.84122 0.00260 -0.02049 0.01636 -0.00413 2.83709 R7 2.06026 -0.00013 0.00052 -0.00103 -0.00051 2.05975 R8 2.06026 -0.00013 0.00052 -0.00103 -0.00051 2.05975 R9 2.85735 0.00039 0.00090 0.00009 0.00099 2.85833 R10 2.84122 0.00260 -0.02049 0.01636 -0.00413 2.83709 R11 2.07034 0.00020 0.00002 0.00072 0.00074 2.07107 R12 2.07182 -0.00014 -0.00173 0.00039 -0.00134 2.07048 R13 2.06631 0.00020 -0.00160 0.00176 0.00016 2.06647 R14 3.31897 0.01395 0.03430 0.01070 0.04499 3.36397 R15 3.31897 0.01395 0.03430 0.01070 0.04499 3.36397 A1 1.91958 -0.00002 0.01091 -0.00611 0.00481 1.92438 A2 1.95097 -0.00013 -0.00517 0.00165 -0.00355 1.94742 A3 1.93616 0.00015 -0.00470 0.00285 -0.00188 1.93428 A4 1.88531 0.00010 0.00014 0.00173 0.00188 1.88719 A5 1.88431 -0.00000 0.00136 0.00049 0.00185 1.88616 A6 1.88543 -0.00010 -0.00236 -0.00056 -0.00299 1.88244 A7 2.15111 -0.00043 -0.00080 -0.00447 -0.00525 2.14585 A8 2.16213 -0.00040 -0.00057 -0.00456 -0.00516 2.15697 A9 1.99089 -0.00001 0.00758 -0.00327 0.00427 1.99516 A10 1.98478 0.00046 -0.00912 0.00874 -0.00036 1.98441 A11 1.94663 0.00043 0.00164 0.00528 0.00685 1.95348 A12 1.98478 0.00046 -0.00912 0.00874 -0.00036 1.98441 A13 2.15111 -0.00043 -0.00080 -0.00447 -0.00525 2.14585 A14 1.99089 -0.00001 0.00758 -0.00327 0.00427 1.99516 A15 1.94663 0.00043 0.00164 0.00528 0.00685 1.95348 A16 2.16213 -0.00040 -0.00057 -0.00456 -0.00516 2.15697 A17 1.93616 0.00015 -0.00470 0.00285 -0.00188 1.93428 A18 1.91958 -0.00002 0.01091 -0.00611 0.00481 1.92438 A19 1.95097 -0.00013 -0.00517 0.00165 -0.00355 1.94742 A20 1.88431 -0.00000 0.00136 0.00049 0.00185 1.88616 A21 1.88543 -0.00010 -0.00236 -0.00056 -0.00299 1.88244 A22 1.88531 0.00010 0.00014 0.00173 0.00188 1.88719 A23 2.06684 -0.00113 -0.00945 0.00488 -0.00457 2.06226 A24 2.09921 -0.00115 -0.00187 -0.00646 -0.00833 2.09088 A25 2.09921 -0.00115 -0.00187 -0.00646 -0.00833 2.09088 A26 2.06684 -0.00113 -0.00945 0.00488 -0.00457 2.06226 A27 1.93391 0.00279 0.00961 0.00291 0.01251 1.94642 D1 -1.50882 -0.00016 -0.00448 -0.00669 -0.01116 -1.51998 D2 -2.78825 0.00027 0.00317 -0.00398 -0.00080 -2.78905 D3 1.02279 0.00006 -0.01142 -0.00190 -0.01334 1.00946 D4 0.58535 -0.00013 -0.00034 -0.00754 -0.00789 0.57745 D5 -0.69409 0.00030 0.00732 -0.00484 0.00247 -0.69161 D6 3.11696 0.00009 -0.00727 -0.00276 -0.01007 3.10689 D7 2.69095 -0.00024 -0.01023 -0.00517 -0.01538 2.67557 D8 1.41152 0.00019 -0.00258 -0.00247 -0.00501 1.40651 D9 -1.06062 -0.00002 -0.01717 -0.00038 -0.01755 -1.07817 D10 -0.19029 0.00064 0.00767 0.00585 0.01352 -0.17676 D11 2.34322 0.00071 0.00586 0.00693 0.01281 2.35603 D12 -2.72379 0.00056 0.00948 0.00477 0.01424 -2.70955 D13 -0.19029 0.00064 0.00767 0.00585 0.01352 -0.17676 D14 -2.39885 -0.00133 0.00211 -0.01401 -0.01191 -2.41077 D15 0.07234 0.00051 0.00279 -0.01072 -0.00793 0.06442 D16 0.08780 -0.00126 0.01842 -0.01876 -0.00035 0.08745 D17 2.55900 0.00058 0.01910 -0.01547 0.00364 2.56263 D18 2.69095 -0.00024 -0.01023 -0.00517 -0.01538 2.67557 D19 -1.50882 -0.00016 -0.00448 -0.00669 -0.01116 -1.51998 D20 0.58535 -0.00013 -0.00034 -0.00754 -0.00789 0.57745 D21 -1.06062 -0.00002 -0.01717 -0.00038 -0.01755 -1.07817 D22 1.02279 0.00006 -0.01142 -0.00190 -0.01334 1.00946 D23 3.11696 0.00009 -0.00727 -0.00276 -0.01007 3.10689 D24 1.41152 0.00019 -0.00258 -0.00247 -0.00501 1.40651 D25 -2.78825 0.00027 0.00317 -0.00398 -0.00080 -2.78905 D26 -0.69409 0.00030 0.00732 -0.00484 0.00247 -0.69161 D27 2.55900 0.00058 0.01910 -0.01547 0.00364 2.56263 D28 0.08780 -0.00126 0.01842 -0.01876 -0.00035 0.08745 D29 0.07234 0.00051 0.00279 -0.01072 -0.00793 0.06442 D30 -2.39885 -0.00133 0.00211 -0.01401 -0.01191 -2.41077 Item Value Threshold Converged? Maximum Force 0.013950 0.000450 NO RMS Force 0.002459 0.000300 NO Maximum Displacement 0.052663 0.001800 NO RMS Displacement 0.012258 0.001200 NO Predicted change in Energy=-6.886502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040436 0.036968 -0.059258 2 6 0 0.030275 0.047043 1.451620 3 6 0 1.348711 0.089468 2.221165 4 1 0 2.227032 -0.063893 1.594213 5 6 0 1.580709 1.000567 3.406041 6 1 0 2.336420 0.579753 4.079063 7 1 0 1.935062 1.980493 3.067465 8 1 0 0.664178 1.151003 3.983229 9 6 0 0.474927 -1.130403 2.270083 10 17 0 -0.430200 -1.511288 3.754856 11 17 0 1.047546 -2.607063 1.457395 12 1 0 -0.777025 0.597156 1.935022 13 1 0 -0.035885 1.062041 -0.446117 14 1 0 0.807611 -0.496050 -0.498023 15 1 0 -0.959011 -0.452052 -0.403090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512566 0.000000 3 C 2.670733 1.527178 0.000000 4 H 2.808122 2.204173 1.089971 0.000000 5 C 3.945242 2.670733 1.512566 2.198529 0.000000 6 H 4.803099 3.536317 2.160493 2.569187 1.095966 7 H 4.178071 3.158702 2.153138 2.536775 1.095653 8 H 4.251971 2.833656 2.168020 3.102560 1.093529 9 C 2.655972 1.501325 1.501325 2.159656 2.655972 10 Cl 4.134789 2.818746 2.842385 3.718092 3.236486 11 Cl 3.236486 2.842385 2.818746 2.806710 4.134789 12 H 2.198529 1.089971 2.204173 3.094753 2.808122 13 H 1.095653 2.153138 3.158702 3.248302 4.178071 14 H 1.093529 2.168020 2.833656 2.564950 4.251971 15 H 1.095966 2.160493 3.536317 3.780311 4.803099 6 7 8 9 10 6 H 0.000000 7 H 1.773834 0.000000 8 H 1.769718 1.772519 0.000000 9 C 3.108407 3.527815 2.859282 0.000000 10 Cl 3.483066 4.273114 2.887492 1.780135 0.000000 11 Cl 4.323209 4.942234 4.544213 1.780135 2.943261 12 H 3.780311 3.248302 2.564950 2.159656 2.806710 13 H 5.132025 4.132002 4.485210 3.527815 4.942234 14 H 4.944120 4.485210 4.776503 2.859282 4.544213 15 H 5.658107 5.132025 4.944120 3.108407 4.323209 11 12 13 14 15 11 Cl 0.000000 12 H 3.718092 0.000000 13 H 4.273114 2.536775 0.000000 14 H 2.887492 3.102560 1.772519 0.000000 15 H 3.483066 2.569187 1.773834 1.769718 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.620455 -1.124882 -1.538864 2 6 0 -0.763251 0.022734 -1.053031 3 6 0 0.763251 -0.022734 -1.053031 4 1 0 1.172118 -1.010205 -1.266960 5 6 0 1.620455 1.124882 -1.538864 6 1 0 2.600432 1.114136 -1.048281 7 1 0 1.780755 1.047507 -2.619961 8 1 0 1.152799 2.091602 -1.332575 9 6 0 -0.000000 -0.000000 0.239605 10 17 0 -0.000000 1.471631 1.241196 11 17 0 0.000000 -1.471631 1.241196 12 1 0 -1.172118 1.010205 -1.266960 13 1 0 -1.780755 -1.047507 -2.619961 14 1 0 -1.152799 -2.091602 -1.332575 15 1 0 -2.600432 -1.114136 -1.048281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7418688 1.6851251 1.1589442 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 448.0406043018 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 3.79D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.717399 -0.000000 0.000000 -0.696662 Ang= -88.32 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.71209587 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344035 -0.001126428 -0.000082343 2 6 -0.001332367 0.003001286 0.000649033 3 6 0.002110587 0.001346199 -0.002222011 4 1 0.000356248 0.000407074 0.000629073 5 6 -0.000662671 -0.000653614 0.000726386 6 1 0.000132218 0.000215036 -0.000000443 7 1 0.000033110 0.000058029 -0.000342474 8 1 0.000026648 0.000116809 0.000098140 9 6 -0.000063783 -0.000356320 0.000128921 10 17 -0.001317282 -0.000873955 0.002575909 11 17 0.000688737 -0.002637374 -0.001305463 12 1 -0.000281369 0.000011236 -0.000780423 13 1 0.000024724 0.000265058 0.000225576 14 1 -0.000000151 0.000031212 -0.000151695 15 1 -0.000058685 0.000195753 -0.000148186 ------------------------------------------------------------------- Cartesian Forces: Max 0.003001286 RMS 0.001004526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003005291 RMS 0.000684692 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -8.28D-04 DEPred=-6.89D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.10D-02 DXNew= 2.4000D+00 2.7298D-01 Trust test= 1.20D+00 RLast= 9.10D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00422 0.01736 0.01757 0.02567 Eigenvalues --- 0.04102 0.04115 0.04304 0.05520 0.05544 Eigenvalues --- 0.05641 0.05651 0.08836 0.09647 0.13117 Eigenvalues --- 0.14704 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16033 0.16299 0.17508 0.23580 0.25496 Eigenvalues --- 0.25539 0.28755 0.29795 0.29849 0.32085 Eigenvalues --- 0.32167 0.32168 0.32176 0.32177 0.32198 Eigenvalues --- 0.34082 0.34342 0.34495 9.69078 RFO step: Lambda=-8.05918421D-05 EMin= 4.21868052D-03 Quartic linear search produced a step of 0.23130. Iteration 1 RMS(Cart)= 0.00453275 RMS(Int)= 0.00001352 Iteration 2 RMS(Cart)= 0.00001570 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 ClnCor: largest displacement from symmetrization is 8.15D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85833 0.00015 0.00023 0.00043 0.00065 2.85899 R2 2.07048 0.00017 -0.00031 0.00063 0.00032 2.07081 R3 2.06647 0.00005 0.00004 -0.00013 -0.00009 2.06638 R4 2.07107 0.00001 0.00017 -0.00014 0.00003 2.07111 R5 2.88595 0.00021 0.00365 -0.00093 0.00274 2.88869 R6 2.83709 0.00230 -0.00096 0.00657 0.00561 2.84270 R7 2.05975 -0.00013 -0.00012 -0.00030 -0.00042 2.05932 R8 2.05975 -0.00013 -0.00012 -0.00030 -0.00042 2.05932 R9 2.85833 0.00015 0.00023 0.00043 0.00065 2.85899 R10 2.83709 0.00230 -0.00096 0.00657 0.00561 2.84270 R11 2.07107 0.00001 0.00017 -0.00014 0.00003 2.07111 R12 2.07048 0.00017 -0.00031 0.00063 0.00032 2.07081 R13 2.06647 0.00005 0.00004 -0.00013 -0.00009 2.06638 R14 3.36397 0.00301 0.01041 0.00086 0.01127 3.37524 R15 3.36397 0.00301 0.01041 0.00086 0.01127 3.37524 A1 1.92438 -0.00057 0.00111 -0.00460 -0.00349 1.92089 A2 1.94742 0.00028 -0.00082 0.00275 0.00192 1.94934 A3 1.93428 0.00028 -0.00044 0.00192 0.00148 1.93576 A4 1.88719 0.00008 0.00043 -0.00032 0.00011 1.88730 A5 1.88616 0.00003 0.00043 -0.00096 -0.00053 1.88563 A6 1.88244 -0.00011 -0.00069 0.00118 0.00048 1.88292 A7 2.14585 -0.00061 -0.00122 -0.00285 -0.00408 2.14177 A8 2.15697 -0.00039 -0.00119 -0.00310 -0.00431 2.15266 A9 1.99516 -0.00007 0.00099 -0.00199 -0.00100 1.99416 A10 1.98441 0.00056 -0.00008 0.00496 0.00488 1.98929 A11 1.95348 0.00032 0.00158 0.00362 0.00520 1.95868 A12 1.98441 0.00056 -0.00008 0.00496 0.00488 1.98929 A13 2.14585 -0.00061 -0.00122 -0.00285 -0.00408 2.14177 A14 1.99516 -0.00007 0.00099 -0.00199 -0.00100 1.99416 A15 1.95348 0.00032 0.00158 0.00362 0.00520 1.95868 A16 2.15697 -0.00039 -0.00119 -0.00310 -0.00431 2.15266 A17 1.93428 0.00028 -0.00044 0.00192 0.00148 1.93576 A18 1.92438 -0.00057 0.00111 -0.00460 -0.00349 1.92089 A19 1.94742 0.00028 -0.00082 0.00275 0.00192 1.94934 A20 1.88616 0.00003 0.00043 -0.00096 -0.00053 1.88563 A21 1.88244 -0.00011 -0.00069 0.00118 0.00048 1.88292 A22 1.88719 0.00008 0.00043 -0.00032 0.00011 1.88730 A23 2.06226 0.00018 -0.00106 0.00276 0.00170 2.06397 A24 2.09088 0.00049 -0.00193 0.00031 -0.00161 2.08927 A25 2.09088 0.00049 -0.00193 0.00031 -0.00161 2.08927 A26 2.06226 0.00018 -0.00106 0.00276 0.00170 2.06397 A27 1.94642 -0.00047 0.00289 -0.00255 0.00034 1.94677 D1 -1.51998 0.00004 -0.00258 0.00195 -0.00062 -1.52061 D2 -2.78905 -0.00004 -0.00018 0.00281 0.00262 -2.78643 D3 1.00946 0.00006 -0.00308 0.00388 0.00080 1.01025 D4 0.57745 -0.00005 -0.00183 0.00025 -0.00157 0.57588 D5 -0.69161 -0.00013 0.00057 0.00111 0.00168 -0.68994 D6 3.10689 -0.00003 -0.00233 0.00218 -0.00015 3.10674 D7 2.67557 0.00019 -0.00356 0.00490 0.00135 2.67692 D8 1.40651 0.00011 -0.00116 0.00576 0.00459 1.41110 D9 -1.07817 0.00020 -0.00406 0.00683 0.00277 -1.07540 D10 -0.17676 0.00031 0.00313 0.00443 0.00756 -0.16920 D11 2.35603 0.00013 0.00296 0.00421 0.00716 2.36319 D12 -2.70955 0.00048 0.00329 0.00466 0.00796 -2.70158 D13 -0.17676 0.00031 0.00313 0.00443 0.00756 -0.16920 D14 -2.41077 -0.00021 -0.00276 -0.00352 -0.00627 -2.41703 D15 0.06442 -0.00006 -0.00183 -0.00359 -0.00542 0.05899 D16 0.08745 -0.00042 -0.00008 -0.00632 -0.00641 0.08104 D17 2.56263 -0.00027 0.00084 -0.00640 -0.00557 2.55707 D18 2.67557 0.00019 -0.00356 0.00490 0.00135 2.67692 D19 -1.51998 0.00004 -0.00258 0.00195 -0.00062 -1.52061 D20 0.57745 -0.00005 -0.00183 0.00025 -0.00157 0.57588 D21 -1.07817 0.00020 -0.00406 0.00683 0.00277 -1.07540 D22 1.00946 0.00006 -0.00308 0.00388 0.00080 1.01025 D23 3.10689 -0.00003 -0.00233 0.00218 -0.00015 3.10674 D24 1.40651 0.00011 -0.00116 0.00576 0.00459 1.41110 D25 -2.78905 -0.00004 -0.00018 0.00281 0.00262 -2.78643 D26 -0.69161 -0.00013 0.00057 0.00111 0.00168 -0.68994 D27 2.56263 -0.00027 0.00084 -0.00640 -0.00557 2.55707 D28 0.08745 -0.00042 -0.00008 -0.00632 -0.00641 0.08104 D29 0.06442 -0.00006 -0.00183 -0.00359 -0.00542 0.05899 D30 -2.41077 -0.00021 -0.00276 -0.00352 -0.00627 -2.41703 Item Value Threshold Converged? Maximum Force 0.003005 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.019286 0.001800 NO RMS Displacement 0.004534 0.001200 NO Predicted change in Energy=-6.775398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039306 0.035754 -0.058998 2 6 0 0.028957 0.049465 1.452311 3 6 0 1.350625 0.090376 2.219270 4 1 0 2.230408 -0.059075 1.593815 5 6 0 1.579239 0.999879 3.406469 6 1 0 2.337012 0.582104 4.079093 7 1 0 1.930862 1.980493 3.066489 8 1 0 0.662755 1.148454 3.984117 9 6 0 0.474725 -1.131535 2.270493 10 17 0 -0.425751 -1.513052 3.765062 11 17 0 1.041662 -2.613314 1.450089 12 1 0 -0.778688 0.601911 1.931956 13 1 0 -0.031807 1.061355 -0.444893 14 1 0 0.808073 -0.498875 -0.496967 15 1 0 -0.958850 -0.450197 -0.404642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512912 0.000000 3 C 2.669344 1.528628 0.000000 4 H 2.809339 2.208662 1.089747 0.000000 5 C 3.944450 2.669344 1.512912 2.197981 0.000000 6 H 4.803039 3.537062 2.161874 2.568868 1.095983 7 H 4.175194 3.154629 2.151046 2.533443 1.095824 8 H 4.251796 2.831876 2.169650 3.103097 1.093479 9 C 2.655808 1.504291 1.504291 2.165753 2.655808 10 Cl 4.143860 2.827903 2.848853 3.726063 3.234717 11 Cl 3.234717 2.848853 2.827903 2.820977 4.143860 12 H 2.197981 1.089747 2.208662 3.099339 2.809339 13 H 1.095824 2.151046 3.154629 3.244891 4.175194 14 H 1.093479 2.169650 2.831876 2.566677 4.251796 15 H 1.095983 2.161874 3.537062 3.783937 4.803039 6 7 8 9 10 6 H 0.000000 7 H 1.773645 0.000000 8 H 1.770003 1.772690 0.000000 9 C 3.110580 3.526849 2.858359 0.000000 10 Cl 3.481545 4.271591 2.883825 1.786099 0.000000 11 Cl 4.335930 4.950403 4.551458 1.786099 2.953468 12 H 3.783937 3.244891 2.566677 2.165753 2.820977 13 H 5.129078 4.126341 4.483987 3.526849 4.950403 14 H 4.944340 4.483987 4.776497 2.858359 4.551458 15 H 5.659703 5.129078 4.944340 3.110580 4.335930 11 12 13 14 15 11 Cl 0.000000 12 H 3.726063 0.000000 13 H 4.271591 2.533443 0.000000 14 H 2.883825 3.103097 1.772690 0.000000 15 H 3.481545 2.568868 1.773645 1.770003 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612447 -1.135644 -1.539737 2 6 0 -0.764049 0.020134 -1.056725 3 6 0 0.764049 -0.020134 -1.056725 4 1 0 1.181158 -1.003165 -1.274021 5 6 0 1.612447 1.135644 -1.539737 6 1 0 2.594131 1.130727 -1.052447 7 1 0 1.770186 1.059771 -2.621491 8 1 0 1.139061 2.099112 -1.331577 9 6 0 0.000000 0.000000 0.238928 10 17 0 0.000000 1.476734 1.243619 11 17 0 -0.000000 -1.476734 1.243619 12 1 0 -1.181158 1.003165 -1.274021 13 1 0 -1.770186 -1.059771 -2.621491 14 1 0 -1.139061 -2.099112 -1.331577 15 1 0 -2.594131 -1.130727 -1.052447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7407465 1.6792944 1.1528403 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.2851275242 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 3.80D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.000000 -0.001833 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. 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) = -1115.71218031 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135443 -0.000560751 -0.000060566 2 6 -0.000031388 0.000983357 0.000903522 3 6 0.000231744 0.000135919 -0.001308491 4 1 0.000170357 0.000129133 0.000317803 5 6 -0.000293858 -0.000324226 0.000380762 6 1 0.000075025 0.000114285 -0.000055197 7 1 0.000012963 0.000101404 -0.000125438 8 1 0.000015198 0.000019683 -0.000001761 9 6 0.000001870 0.000010448 -0.000003780 10 17 -0.000041325 -0.000427565 0.000198526 11 17 -0.000114689 -0.000443996 0.000116817 12 1 -0.000156614 -0.000052359 -0.000345581 13 1 0.000032940 0.000155029 0.000032657 14 1 -0.000008105 0.000019941 -0.000012576 15 1 -0.000029561 0.000139700 -0.000036698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308491 RMS 0.000335991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570106 RMS 0.000188118 Search for a local minimum. Step number 11 out of a maximum of 82 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 7 8 9 10 11 DE= -8.44D-05 DEPred=-6.78D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 2.4000D+00 1.0158D-01 Trust test= 1.25D+00 RLast= 3.39D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00422 0.00422 0.01746 0.01763 0.02563 Eigenvalues --- 0.03572 0.04109 0.04294 0.05480 0.05504 Eigenvalues --- 0.05653 0.05657 0.08879 0.09418 0.12999 Eigenvalues --- 0.14713 0.15852 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16040 0.17443 0.23575 0.25479 Eigenvalues --- 0.26816 0.27989 0.29795 0.29872 0.31092 Eigenvalues --- 0.32167 0.32168 0.32177 0.32188 0.32224 Eigenvalues --- 0.32623 0.34342 0.34402 9.69078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-2.15931591D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55617 -0.55617 Iteration 1 RMS(Cart)= 0.00513130 RMS(Int)= 0.00002068 Iteration 2 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 ClnCor: largest displacement from symmetrization is 9.03D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85899 0.00007 0.00036 0.00008 0.00044 2.85943 R2 2.07081 0.00013 0.00018 0.00029 0.00047 2.07128 R3 2.06638 -0.00001 -0.00005 -0.00007 -0.00012 2.06626 R4 2.07111 -0.00003 0.00002 -0.00011 -0.00009 2.07101 R5 2.88869 -0.00045 0.00152 -0.00255 -0.00102 2.88767 R6 2.84270 0.00052 0.00312 -0.00142 0.00169 2.84439 R7 2.05932 -0.00006 -0.00024 0.00002 -0.00022 2.05911 R8 2.05932 -0.00006 -0.00024 0.00002 -0.00022 2.05911 R9 2.85899 0.00007 0.00036 0.00008 0.00044 2.85943 R10 2.84270 0.00052 0.00312 -0.00142 0.00169 2.84439 R11 2.07111 -0.00003 0.00002 -0.00011 -0.00009 2.07101 R12 2.07081 0.00013 0.00018 0.00029 0.00047 2.07128 R13 2.06638 -0.00001 -0.00005 -0.00007 -0.00012 2.06626 R14 3.37524 0.00028 0.00627 -0.00429 0.00198 3.37722 R15 3.37524 0.00028 0.00627 -0.00429 0.00198 3.37722 A1 1.92089 -0.00017 -0.00194 0.00041 -0.00153 1.91936 A2 1.94934 0.00005 0.00107 -0.00045 0.00062 1.94996 A3 1.93576 0.00010 0.00082 -0.00002 0.00081 1.93657 A4 1.88730 0.00003 0.00006 -0.00022 -0.00015 1.88714 A5 1.88563 -0.00001 -0.00030 -0.00023 -0.00053 1.88511 A6 1.88292 0.00000 0.00027 0.00050 0.00076 1.88369 A7 2.14177 -0.00032 -0.00227 0.00025 -0.00203 2.13974 A8 2.15266 -0.00019 -0.00240 -0.00011 -0.00252 2.15014 A9 1.99416 -0.00002 -0.00056 -0.00033 -0.00088 1.99329 A10 1.98929 0.00030 0.00271 0.00062 0.00333 1.99263 A11 1.95868 0.00015 0.00289 -0.00038 0.00250 1.96118 A12 1.98929 0.00030 0.00271 0.00062 0.00333 1.99263 A13 2.14177 -0.00032 -0.00227 0.00025 -0.00203 2.13974 A14 1.99416 -0.00002 -0.00056 -0.00033 -0.00088 1.99329 A15 1.95868 0.00015 0.00289 -0.00038 0.00250 1.96118 A16 2.15266 -0.00019 -0.00240 -0.00011 -0.00252 2.15014 A17 1.93576 0.00010 0.00082 -0.00002 0.00081 1.93657 A18 1.92089 -0.00017 -0.00194 0.00041 -0.00153 1.91936 A19 1.94934 0.00005 0.00107 -0.00045 0.00062 1.94996 A20 1.88563 -0.00001 -0.00030 -0.00023 -0.00053 1.88511 A21 1.88292 0.00000 0.00027 0.00050 0.00076 1.88369 A22 1.88730 0.00003 0.00006 -0.00022 -0.00015 1.88714 A23 2.06397 0.00018 0.00095 0.00071 0.00166 2.06563 A24 2.08927 0.00042 -0.00090 0.00156 0.00067 2.08994 A25 2.08927 0.00042 -0.00090 0.00156 0.00067 2.08994 A26 2.06397 0.00018 0.00095 0.00071 0.00166 2.06563 A27 1.94677 -0.00057 0.00019 -0.00260 -0.00241 1.94435 D1 -1.52061 0.00002 -0.00035 0.00714 0.00680 -1.51381 D2 -2.78643 0.00001 0.00146 0.00678 0.00823 -2.77819 D3 1.01025 0.00006 0.00044 0.00828 0.00872 1.01897 D4 0.57588 -0.00002 -0.00087 0.00685 0.00598 0.58186 D5 -0.68994 -0.00004 0.00093 0.00649 0.00742 -0.68252 D6 3.10674 0.00001 -0.00008 0.00799 0.00790 3.11465 D7 2.67692 0.00008 0.00075 0.00717 0.00793 2.68485 D8 1.41110 0.00006 0.00256 0.00681 0.00937 1.42047 D9 -1.07540 0.00012 0.00154 0.00831 0.00985 -1.06555 D10 -0.16920 0.00012 0.00421 -0.00057 0.00364 -0.16556 D11 2.36319 0.00006 0.00398 0.00026 0.00424 2.36743 D12 -2.70158 0.00018 0.00443 -0.00141 0.00303 -2.69855 D13 -0.16920 0.00012 0.00421 -0.00057 0.00364 -0.16556 D14 -2.41703 0.00005 -0.00349 0.00189 -0.00159 -2.41862 D15 0.05899 -0.00012 -0.00302 0.00040 -0.00261 0.05638 D16 0.08104 -0.00005 -0.00356 0.00044 -0.00313 0.07791 D17 2.55707 -0.00022 -0.00310 -0.00105 -0.00415 2.55292 D18 2.67692 0.00008 0.00075 0.00717 0.00793 2.68485 D19 -1.52061 0.00002 -0.00035 0.00714 0.00680 -1.51381 D20 0.57588 -0.00002 -0.00087 0.00685 0.00598 0.58186 D21 -1.07540 0.00012 0.00154 0.00831 0.00985 -1.06555 D22 1.01025 0.00006 0.00044 0.00828 0.00872 1.01897 D23 3.10674 0.00001 -0.00008 0.00799 0.00790 3.11465 D24 1.41110 0.00006 0.00256 0.00681 0.00937 1.42047 D25 -2.78643 0.00001 0.00146 0.00678 0.00823 -2.77819 D26 -0.68994 -0.00004 0.00093 0.00649 0.00742 -0.68252 D27 2.55707 -0.00022 -0.00310 -0.00105 -0.00415 2.55292 D28 0.08104 -0.00005 -0.00356 0.00044 -0.00313 0.07791 D29 0.05899 -0.00012 -0.00302 0.00040 -0.00261 0.05638 D30 -2.41703 0.00005 -0.00349 0.00189 -0.00159 -2.41862 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.018979 0.001800 NO RMS Displacement 0.005132 0.001200 NO Predicted change in Energy=-1.081333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038200 0.035012 -0.058684 2 6 0 0.028887 0.050970 1.452891 3 6 0 1.351089 0.091077 2.217892 4 1 0 2.232128 -0.056809 1.594033 5 6 0 1.577930 0.999490 3.406564 6 1 0 2.342043 0.586836 4.075084 7 1 0 1.921158 1.983118 3.065905 8 1 0 0.662903 1.141147 3.988129 9 6 0 0.474723 -1.131544 2.270496 10 17 0 -0.422970 -1.515261 3.767427 11 17 0 1.038091 -2.615519 1.449321 12 1 0 -0.779640 0.603937 1.930186 13 1 0 -0.021764 1.060620 -0.444993 14 1 0 0.805237 -0.506584 -0.495545 15 1 0 -0.961700 -0.442747 -0.405040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513147 0.000000 3 C 2.667595 1.528088 0.000000 4 H 2.809678 2.210386 1.089633 0.000000 5 C 3.943354 2.667595 1.513147 2.197501 0.000000 6 H 4.801885 3.537476 2.162621 2.565536 1.095933 7 H 4.171002 3.148920 2.150331 2.534642 1.096073 8 H 4.253442 2.831589 2.170250 3.103105 1.093416 9 C 2.655000 1.505187 1.505187 2.168209 2.655000 10 Cl 4.146145 2.830959 2.851082 3.728307 3.233851 11 Cl 3.233851 2.851082 2.830959 2.827307 4.146145 12 H 2.197501 1.089633 2.210386 3.101665 2.809678 13 H 1.096073 2.150331 3.148920 3.238256 4.171002 14 H 1.093416 2.170250 2.831589 2.569952 4.253442 15 H 1.095933 2.162621 3.537476 3.787583 4.801885 6 7 8 9 10 6 H 0.000000 7 H 1.773468 0.000000 8 H 1.770405 1.772742 0.000000 9 C 3.113880 3.525048 2.854960 0.000000 10 Cl 3.486941 4.269159 2.878252 1.787147 0.000000 11 Cl 4.341659 4.953848 4.549599 1.787147 2.952775 12 H 3.787583 3.238256 2.569952 2.168209 2.827307 13 H 5.122807 4.117324 4.486404 3.525048 4.953848 14 H 4.944491 4.486404 4.778976 2.854960 4.549599 15 H 5.660943 5.122807 4.944491 3.113880 4.341659 11 12 13 14 15 11 Cl 0.000000 12 H 3.728307 0.000000 13 H 4.269159 2.534642 0.000000 14 H 2.878252 3.103105 1.772742 0.000000 15 H 3.486941 2.565536 1.773468 1.770405 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180464 1.579245 -1.540105 2 6 0 -0.000000 0.764044 -1.058892 3 6 0 0.000000 -0.764044 -1.058892 4 1 0 -0.969824 -1.210175 -1.277313 5 6 0 1.180464 -1.579245 -1.540105 6 1 0 1.198405 -2.564253 -1.059993 7 1 0 1.113549 -1.731502 -2.623487 8 1 0 2.130289 -1.082368 -1.324458 9 6 0 0.000000 -0.000000 0.237959 10 17 0 1.475914 0.037411 1.245021 11 17 0 -1.475914 -0.037411 1.245021 12 1 0 0.969824 1.210175 -1.277313 13 1 0 -1.113549 1.731502 -2.623487 14 1 0 -2.130289 1.082368 -1.324458 15 1 0 -1.198405 2.564253 -1.059993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7404008 1.6801013 1.1512453 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.1694613487 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 3.80D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.716526 0.000000 -0.000000 0.697561 Ang= 88.46 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. 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) = -1115.71219504 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065330 -0.000084164 -0.000064958 2 6 0.000093464 0.000143311 0.000483191 3 6 -0.000098015 -0.000168735 -0.000473992 4 1 0.000058287 0.000031722 0.000100473 5 6 -0.000080404 -0.000000048 0.000095427 6 1 0.000021923 0.000026358 -0.000039941 7 1 -0.000013893 0.000035796 -0.000006075 8 1 0.000011383 -0.000021387 -0.000009125 9 6 0.000009229 0.000051557 -0.000018654 10 17 0.000109950 -0.000118357 -0.000172608 11 17 -0.000121101 0.000056061 0.000195147 12 1 -0.000056501 -0.000021742 -0.000104084 13 1 0.000024824 0.000025268 -0.000016019 14 1 -0.000016324 -0.000006211 0.000019110 15 1 -0.000008152 0.000050573 0.000012106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483191 RMS 0.000125646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289013 RMS 0.000072934 Search for a local minimum. Step number 12 out of a maximum of 82 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 7 8 9 10 11 12 DE= -1.47D-05 DEPred=-1.08D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 2.4000D+00 1.1232D-01 Trust test= 1.36D+00 RLast= 3.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00331 0.00422 0.01756 0.01767 0.02555 Eigenvalues --- 0.03523 0.04113 0.04287 0.05483 0.05496 Eigenvalues --- 0.05663 0.05665 0.08894 0.09474 0.12759 Eigenvalues --- 0.14715 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16049 0.17386 0.23570 0.23693 Eigenvalues --- 0.25468 0.26787 0.29795 0.29885 0.32055 Eigenvalues --- 0.32167 0.32168 0.32177 0.32177 0.32212 Eigenvalues --- 0.34337 0.34342 0.35481 9.69078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-5.15221872D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14192 -1.41526 0.27334 Iteration 1 RMS(Cart)= 0.00537397 RMS(Int)= 0.00002390 Iteration 2 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 ClnCor: largest displacement from symmetrization is 8.14D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85943 0.00005 0.00033 0.00005 0.00038 2.85981 R2 2.07128 0.00003 0.00045 -0.00027 0.00018 2.07146 R3 2.06626 -0.00002 -0.00011 0.00000 -0.00011 2.06615 R4 2.07101 -0.00002 -0.00012 0.00001 -0.00011 2.07090 R5 2.88767 -0.00029 -0.00191 0.00035 -0.00156 2.88611 R6 2.84439 0.00002 0.00040 -0.00024 0.00016 2.84455 R7 2.05911 -0.00001 -0.00013 0.00006 -0.00007 2.05904 R8 2.05911 -0.00001 -0.00013 0.00006 -0.00007 2.05904 R9 2.85943 0.00005 0.00033 0.00005 0.00038 2.85981 R10 2.84439 0.00002 0.00040 -0.00024 0.00016 2.84455 R11 2.07101 -0.00002 -0.00012 0.00001 -0.00011 2.07090 R12 2.07128 0.00003 0.00045 -0.00027 0.00018 2.07146 R13 2.06626 -0.00002 -0.00011 0.00000 -0.00011 2.06615 R14 3.37722 -0.00017 -0.00082 0.00022 -0.00060 3.37662 R15 3.37722 -0.00017 -0.00082 0.00022 -0.00060 3.37662 A1 1.91936 0.00001 -0.00079 0.00079 -0.00000 1.91936 A2 1.94996 -0.00001 0.00018 -0.00029 -0.00010 1.94986 A3 1.93657 -0.00001 0.00051 -0.00055 -0.00003 1.93653 A4 1.88714 0.00000 -0.00021 0.00015 -0.00005 1.88709 A5 1.88511 -0.00001 -0.00046 0.00027 -0.00019 1.88492 A6 1.88369 0.00002 0.00074 -0.00036 0.00038 1.88407 A7 2.13974 -0.00013 -0.00120 -0.00018 -0.00138 2.13837 A8 2.15014 -0.00006 -0.00169 0.00083 -0.00086 2.14928 A9 1.99329 -0.00001 -0.00073 0.00022 -0.00051 1.99278 A10 1.99263 0.00012 0.00247 -0.00076 0.00172 1.99435 A11 1.96118 0.00005 0.00143 -0.00018 0.00125 1.96243 A12 1.99263 0.00012 0.00247 -0.00076 0.00172 1.99435 A13 2.13974 -0.00013 -0.00120 -0.00018 -0.00138 2.13837 A14 1.99329 -0.00001 -0.00073 0.00022 -0.00051 1.99278 A15 1.96118 0.00005 0.00143 -0.00018 0.00125 1.96243 A16 2.15014 -0.00006 -0.00169 0.00083 -0.00086 2.14928 A17 1.93657 -0.00001 0.00051 -0.00055 -0.00003 1.93653 A18 1.91936 0.00001 -0.00079 0.00079 -0.00000 1.91936 A19 1.94996 -0.00001 0.00018 -0.00029 -0.00010 1.94986 A20 1.88511 -0.00001 -0.00046 0.00027 -0.00019 1.88492 A21 1.88369 0.00002 0.00074 -0.00036 0.00038 1.88407 A22 1.88714 0.00000 -0.00021 0.00015 -0.00005 1.88709 A23 2.06563 0.00005 0.00143 -0.00055 0.00087 2.06650 A24 2.08994 0.00018 0.00120 -0.00025 0.00095 2.09089 A25 2.08994 0.00018 0.00120 -0.00025 0.00095 2.09089 A26 2.06563 0.00005 0.00143 -0.00055 0.00087 2.06650 A27 1.94435 -0.00023 -0.00285 0.00089 -0.00196 1.94240 D1 -1.51381 0.00001 0.00793 0.00095 0.00888 -1.50493 D2 -2.77819 0.00002 0.00869 0.00081 0.00950 -2.76869 D3 1.01897 0.00002 0.00974 -0.00053 0.00921 1.02818 D4 0.58186 0.00001 0.00726 0.00149 0.00875 0.59061 D5 -0.68252 0.00002 0.00801 0.00135 0.00936 -0.67316 D6 3.11465 0.00002 0.00907 0.00001 0.00907 3.12372 D7 2.68485 0.00002 0.00869 0.00046 0.00914 2.69399 D8 1.42047 0.00003 0.00944 0.00031 0.00975 1.43022 D9 -1.06555 0.00003 0.01049 -0.00102 0.00947 -1.05608 D10 -0.16556 0.00002 0.00209 -0.00093 0.00116 -0.16440 D11 2.36743 -0.00001 0.00289 -0.00210 0.00078 2.36821 D12 -2.69855 0.00005 0.00129 0.00025 0.00153 -2.69702 D13 -0.16556 0.00002 0.00209 -0.00093 0.00116 -0.16440 D14 -2.41862 0.00003 -0.00010 -0.00059 -0.00069 -2.41931 D15 0.05638 -0.00005 -0.00150 -0.00012 -0.00162 0.05476 D16 0.07791 0.00001 -0.00182 0.00085 -0.00097 0.07694 D17 2.55292 -0.00007 -0.00322 0.00132 -0.00190 2.55102 D18 2.68485 0.00002 0.00869 0.00046 0.00914 2.69399 D19 -1.51381 0.00001 0.00793 0.00095 0.00888 -1.50493 D20 0.58186 0.00001 0.00726 0.00149 0.00875 0.59061 D21 -1.06555 0.00003 0.01049 -0.00102 0.00947 -1.05608 D22 1.01897 0.00002 0.00974 -0.00053 0.00921 1.02818 D23 3.11465 0.00002 0.00907 0.00001 0.00907 3.12372 D24 1.42047 0.00003 0.00944 0.00031 0.00975 1.43022 D25 -2.77819 0.00002 0.00869 0.00081 0.00950 -2.76869 D26 -0.68252 0.00002 0.00801 0.00135 0.00936 -0.67316 D27 2.55292 -0.00007 -0.00322 0.00132 -0.00190 2.55102 D28 0.07791 0.00001 -0.00182 0.00085 -0.00097 0.07694 D29 0.05638 -0.00005 -0.00150 -0.00012 -0.00162 0.05476 D30 -2.41862 0.00003 -0.00010 -0.00059 -0.00069 -2.41931 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.020748 0.001800 NO RMS Displacement 0.005374 0.001200 NO Predicted change in Energy=-2.302149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037073 0.035070 -0.058288 2 6 0 0.028987 0.051274 1.453529 3 6 0 1.351018 0.090930 2.217197 4 1 0 2.232693 -0.056177 1.594119 5 6 0 1.576840 0.999632 3.406096 6 1 0 2.347653 0.592171 4.069997 7 1 0 1.910723 1.986432 3.065011 8 1 0 0.663653 1.133445 3.992286 9 6 0 0.474680 -1.131784 2.270583 10 17 0 -0.421791 -1.517107 3.767457 11 17 0 1.036405 -2.616504 1.450315 12 1 0 -0.779989 0.604512 1.929663 13 1 0 -0.010785 1.060349 -0.445200 14 1 0 0.801694 -0.514483 -0.494057 15 1 0 -0.964793 -0.434015 -0.405043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513346 0.000000 3 C 2.666037 1.527261 0.000000 4 H 2.809024 2.210799 1.089596 0.000000 5 C 3.941707 2.666037 1.513346 2.197303 0.000000 6 H 4.800002 3.537610 2.162728 2.561941 1.095875 7 H 4.166140 3.143667 2.150578 2.537605 1.096171 8 H 4.254949 2.831816 2.170310 3.102949 1.093359 9 C 2.654634 1.505273 1.505273 2.169134 2.654634 10 Cl 4.146515 2.831481 2.851655 3.728808 3.234051 11 Cl 3.234051 2.851655 2.831481 2.829675 4.146515 12 H 2.197303 1.089596 2.210799 3.102475 2.809024 13 H 1.096171 2.150578 3.143667 3.230889 4.166140 14 H 1.093359 2.170310 2.831816 2.572603 4.254949 15 H 1.095875 2.162728 3.537610 3.789898 4.800002 6 7 8 9 10 6 H 0.000000 7 H 1.773378 0.000000 8 H 1.770557 1.772740 0.000000 9 C 3.117361 3.523720 2.851532 0.000000 10 Cl 3.494339 4.267181 2.873006 1.786832 0.000000 11 Cl 4.344847 4.955672 4.545622 1.786832 2.950281 12 H 3.789898 3.230889 2.572603 2.169134 2.829675 13 H 5.115508 4.107481 4.489041 3.523720 4.955672 14 H 4.944215 4.489041 4.781422 2.851532 4.545622 15 H 5.661390 5.115508 4.944215 3.117361 4.344847 11 12 13 14 15 11 Cl 0.000000 12 H 3.728808 0.000000 13 H 4.267181 2.537605 0.000000 14 H 2.873006 3.102949 1.772740 0.000000 15 H 3.494339 2.561941 1.773378 1.770557 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181848 1.577181 -1.540883 2 6 0 0.000000 0.763631 -1.059646 3 6 0 -0.000000 -0.763631 -1.059646 4 1 0 -0.968875 -1.211453 -1.278633 5 6 0 1.181848 -1.577181 -1.540883 6 1 0 1.195616 -2.565801 -1.068248 7 1 0 1.120305 -1.721269 -2.625798 8 1 0 2.131192 -1.083291 -1.316715 9 6 0 0.000000 0.000000 0.237548 10 17 0 1.474663 0.037536 1.245878 11 17 0 -1.474663 -0.037536 1.245878 12 1 0 0.968875 1.211453 -1.278633 13 1 0 -1.120305 1.721269 -2.625798 14 1 0 -2.131192 1.083291 -1.316715 15 1 0 -1.195616 2.565801 -1.068248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7399614 1.6821952 1.1510240 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.2200619109 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 3.79D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000280 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.71219845 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005086 0.000033952 -0.000010927 2 6 -0.000031991 -0.000033970 -0.000032371 3 6 0.000023376 -0.000014156 0.000049784 4 1 -0.000003873 -0.000011366 -0.000004889 5 6 0.000016475 0.000029671 -0.000012093 6 1 0.000006548 0.000002369 0.000010256 7 1 -0.000013224 -0.000011089 -0.000002127 8 1 -0.000000304 -0.000014251 0.000007269 9 6 -0.000003312 -0.000018500 0.000006693 10 17 -0.000003185 0.000037537 -0.000013436 11 17 0.000016062 0.000034397 -0.000012591 12 1 0.000000705 -0.000006331 0.000011291 13 1 0.000009319 -0.000010729 0.000010021 14 1 -0.000004910 -0.000014874 0.000003269 15 1 -0.000006600 -0.000002661 -0.000010150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049784 RMS 0.000017891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051342 RMS 0.000013863 Search for a local minimum. Step number 13 out of a maximum of 82 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 7 8 9 10 11 12 13 DE= -3.41D-06 DEPred=-2.30D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 2.4000D+00 1.1942D-01 Trust test= 1.48D+00 RLast= 3.98D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00225 0.00422 0.01769 0.01775 0.02564 Eigenvalues --- 0.03756 0.04114 0.04283 0.05496 0.05559 Eigenvalues --- 0.05666 0.05685 0.08901 0.09613 0.13111 Eigenvalues --- 0.14718 0.15954 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16097 0.17434 0.23566 0.24591 Eigenvalues --- 0.25461 0.27689 0.29779 0.29795 0.31777 Eigenvalues --- 0.32167 0.32168 0.32177 0.32190 0.32219 Eigenvalues --- 0.33158 0.34342 0.34365 9.69078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-2.32370593D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28549 -0.34221 0.04375 0.01296 Iteration 1 RMS(Cart)= 0.00123000 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 2.72D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85981 0.00001 0.00007 -0.00002 0.00005 2.85986 R2 2.07146 -0.00001 0.00002 -0.00006 -0.00004 2.07143 R3 2.06615 0.00000 -0.00002 0.00003 0.00000 2.06615 R4 2.07090 0.00001 -0.00003 0.00006 0.00003 2.07094 R5 2.88611 0.00005 -0.00042 0.00051 0.00009 2.88619 R6 2.84455 -0.00002 -0.00012 0.00009 -0.00003 2.84453 R7 2.05904 0.00000 -0.00000 0.00000 -0.00000 2.05904 R8 2.05904 0.00000 -0.00000 0.00000 -0.00000 2.05904 R9 2.85981 0.00001 0.00007 -0.00002 0.00005 2.85986 R10 2.84455 -0.00002 -0.00012 0.00009 -0.00003 2.84453 R11 2.07090 0.00001 -0.00003 0.00006 0.00003 2.07094 R12 2.07146 -0.00001 0.00002 -0.00006 -0.00004 2.07143 R13 2.06615 0.00000 -0.00002 0.00003 0.00000 2.06615 R14 3.37662 -0.00002 -0.00043 0.00029 -0.00013 3.37649 R15 3.37662 -0.00002 -0.00043 0.00029 -0.00013 3.37649 A1 1.91936 -0.00001 0.00013 -0.00019 -0.00006 1.91930 A2 1.94986 -0.00001 -0.00009 0.00002 -0.00007 1.94979 A3 1.93653 0.00001 -0.00007 0.00017 0.00009 1.93662 A4 1.88709 0.00001 -0.00001 0.00005 0.00004 1.88713 A5 1.88492 0.00000 -0.00002 0.00005 0.00004 1.88495 A6 1.88407 -0.00001 0.00006 -0.00011 -0.00005 1.88402 A7 2.13837 0.00001 -0.00023 0.00018 -0.00004 2.13832 A8 2.14928 0.00001 -0.00005 0.00008 0.00003 2.14931 A9 1.99278 -0.00000 -0.00008 0.00007 -0.00001 1.99277 A10 1.99435 -0.00000 0.00024 -0.00021 0.00003 1.99437 A11 1.96243 -0.00000 0.00015 -0.00013 0.00002 1.96245 A12 1.99435 -0.00000 0.00024 -0.00021 0.00003 1.99437 A13 2.13837 0.00001 -0.00023 0.00018 -0.00004 2.13832 A14 1.99278 -0.00000 -0.00008 0.00007 -0.00001 1.99277 A15 1.96243 -0.00000 0.00015 -0.00013 0.00002 1.96245 A16 2.14928 0.00001 -0.00005 0.00008 0.00003 2.14931 A17 1.93653 0.00001 -0.00007 0.00017 0.00009 1.93662 A18 1.91936 -0.00001 0.00013 -0.00019 -0.00006 1.91930 A19 1.94986 -0.00001 -0.00009 0.00002 -0.00007 1.94979 A20 1.88492 0.00000 -0.00002 0.00005 0.00004 1.88495 A21 1.88407 -0.00001 0.00006 -0.00011 -0.00005 1.88402 A22 1.88709 0.00001 -0.00001 0.00005 0.00004 1.88713 A23 2.06650 -0.00003 0.00013 -0.00030 -0.00017 2.06633 A24 2.09089 -0.00002 0.00026 -0.00023 0.00002 2.09091 A25 2.09089 -0.00002 0.00026 -0.00023 0.00002 2.09091 A26 2.06650 -0.00003 0.00013 -0.00030 -0.00017 2.06633 A27 1.94240 0.00005 -0.00043 0.00059 0.00016 1.94255 D1 -1.50493 0.00000 0.00216 0.00009 0.00225 -1.50268 D2 -2.76869 0.00001 0.00221 0.00007 0.00228 -2.76641 D3 1.02818 0.00001 0.00212 0.00009 0.00222 1.03040 D4 0.59061 0.00000 0.00218 0.00004 0.00222 0.59283 D5 -0.67316 0.00001 0.00223 0.00002 0.00226 -0.67090 D6 3.12372 0.00001 0.00214 0.00005 0.00219 3.12591 D7 2.69399 -0.00000 0.00214 0.00004 0.00218 2.69617 D8 1.43022 0.00001 0.00219 0.00002 0.00222 1.43244 D9 -1.05608 0.00000 0.00211 0.00004 0.00215 -1.05393 D10 -0.16440 -0.00001 0.00003 -0.00007 -0.00004 -0.16445 D11 2.36821 -0.00000 -0.00011 0.00002 -0.00008 2.36813 D12 -2.69702 -0.00001 0.00016 -0.00016 -0.00000 -2.69702 D13 -0.16440 -0.00001 0.00003 -0.00007 -0.00004 -0.16445 D14 -2.41931 -0.00001 -0.00003 0.00006 0.00004 -2.41928 D15 0.05476 0.00001 -0.00024 0.00036 0.00012 0.05488 D16 0.07694 0.00000 -0.00002 0.00011 0.00009 0.07704 D17 2.55102 0.00002 -0.00024 0.00041 0.00018 2.55119 D18 2.69399 -0.00000 0.00214 0.00004 0.00218 2.69617 D19 -1.50493 0.00000 0.00216 0.00009 0.00225 -1.50268 D20 0.59061 0.00000 0.00218 0.00004 0.00222 0.59283 D21 -1.05608 0.00000 0.00211 0.00004 0.00215 -1.05393 D22 1.02818 0.00001 0.00212 0.00009 0.00222 1.03040 D23 3.12372 0.00001 0.00214 0.00005 0.00219 3.12591 D24 1.43022 0.00001 0.00219 0.00002 0.00222 1.43244 D25 -2.76869 0.00001 0.00221 0.00007 0.00228 -2.76641 D26 -0.67316 0.00001 0.00223 0.00002 0.00226 -0.67090 D27 2.55102 0.00002 -0.00024 0.00041 0.00018 2.55119 D28 0.07694 0.00000 -0.00002 0.00011 0.00009 0.07704 D29 0.05476 0.00001 -0.00024 0.00036 0.00012 0.05488 D30 -2.41931 -0.00001 -0.00003 0.00006 0.00004 -2.41928 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004529 0.001800 NO RMS Displacement 0.001230 0.001200 NO Predicted change in Energy=-1.131702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036986 0.035040 -0.058329 2 6 0 0.028968 0.051197 1.453521 3 6 0 1.351013 0.090873 2.217253 4 1 0 2.232726 -0.056225 1.594226 5 6 0 1.576752 0.999663 3.406137 6 1 0 2.349097 0.593431 4.069039 7 1 0 1.908428 1.987115 3.064847 8 1 0 0.664040 1.131664 3.993477 9 6 0 0.474673 -1.131822 2.270597 10 17 0 -0.422075 -1.517003 3.767257 11 17 0 1.036727 -2.616392 1.450437 12 1 0 -0.780047 0.604420 1.929606 13 1 0 -0.008388 1.060237 -0.445243 14 1 0 0.800647 -0.516387 -0.493915 15 1 0 -0.965663 -0.432067 -0.405245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513374 0.000000 3 C 2.666071 1.527306 0.000000 4 H 2.809068 2.210857 1.089595 0.000000 5 C 3.941722 2.666071 1.513374 2.197322 0.000000 6 H 4.800037 3.538072 2.162833 2.561307 1.095892 7 H 4.165269 3.142693 2.150549 2.538333 1.096152 8 H 4.255720 2.832331 2.170288 3.102944 1.093360 9 C 2.654667 1.505258 1.505258 2.169133 2.654667 10 Cl 4.146353 2.831266 2.851600 3.728794 3.234088 11 Cl 3.234088 2.851600 2.831266 2.829407 4.146353 12 H 2.197322 1.089595 2.210857 3.102536 2.809068 13 H 1.096152 2.150549 3.142693 3.229321 4.165269 14 H 1.093360 2.170288 2.832331 2.573506 4.255720 15 H 1.095892 2.162833 3.538072 3.790624 4.800037 6 7 8 9 10 6 H 0.000000 7 H 1.773399 0.000000 8 H 1.770543 1.772752 0.000000 9 C 3.118390 3.523387 2.850885 0.000000 10 Cl 3.496341 4.266552 2.871630 1.786761 0.000000 11 Cl 4.345382 4.955649 4.544653 1.786761 2.950324 12 H 3.790624 3.229321 2.573506 2.169133 2.829407 13 H 5.114135 4.105365 4.489932 3.523387 4.955649 14 H 4.944688 4.489932 4.782407 2.850885 4.544653 15 H 5.662022 5.114135 4.944688 3.118390 4.345382 11 12 13 14 15 11 Cl 0.000000 12 H 3.728794 0.000000 13 H 4.266552 2.538333 0.000000 14 H 2.871630 3.102944 1.772752 0.000000 15 H 3.496341 2.561307 1.773399 1.770543 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181881 1.577166 -1.540844 2 6 0 0.000000 0.763653 -1.059536 3 6 0 -0.000000 -0.763653 -1.059536 4 1 0 -0.968863 -1.211502 -1.278519 5 6 0 1.181881 -1.577166 -1.540844 6 1 0 1.194555 -2.566644 -1.069938 7 1 0 1.121456 -1.719256 -2.626067 8 1 0 2.131259 -1.084246 -1.314689 9 6 0 0.000000 -0.000000 0.237629 10 17 0 1.474677 0.037830 1.245800 11 17 0 -1.474677 -0.037830 1.245800 12 1 0 0.968863 1.211502 -1.278519 13 1 0 -1.121456 1.719256 -2.626067 14 1 0 -2.131259 1.084246 -1.314689 15 1 0 -1.194555 2.566644 -1.069938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7399639 1.6821628 1.1511262 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.2264255219 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 3.80D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000038 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. 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) = -1115.71219862 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002253 0.000025666 0.000005298 2 6 -0.000018052 -0.000032640 -0.000054437 3 6 0.000013072 0.000004822 0.000064502 4 1 -0.000007372 -0.000010064 -0.000008557 5 6 0.000005182 0.000015871 -0.000020327 6 1 -0.000002054 -0.000001320 -0.000004042 7 1 -0.000002841 0.000001993 0.000001806 8 1 0.000000802 -0.000004339 0.000003002 9 6 -0.000000341 -0.000001905 0.000000689 10 17 -0.000009718 0.000011653 0.000010556 11 17 0.000011594 -0.000001173 -0.000014348 12 1 0.000004820 -0.000004189 0.000013714 13 1 0.000003097 -0.000000564 -0.000002323 14 1 -0.000002428 -0.000004744 0.000000285 15 1 0.000001985 0.000000933 0.000004182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064502 RMS 0.000015896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022277 RMS 0.000006946 Search for a local minimum. Step number 14 out of a maximum of 82 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 7 8 9 10 11 12 13 14 DE= -1.73D-07 DEPred=-1.13D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 9.43D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00148 0.00422 0.01769 0.01785 0.02683 Eigenvalues --- 0.03513 0.04113 0.04283 0.05490 0.05497 Eigenvalues --- 0.05666 0.05688 0.08902 0.09416 0.12579 Eigenvalues --- 0.14718 0.15903 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16365 0.17650 0.23566 0.24044 Eigenvalues --- 0.25461 0.27250 0.29627 0.29795 0.31302 Eigenvalues --- 0.32167 0.32168 0.32177 0.32186 0.32390 Eigenvalues --- 0.32616 0.34342 0.34367 9.69078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-9.76461985D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40528 -0.17892 -0.43786 0.25205 -0.04055 Iteration 1 RMS(Cart)= 0.00075144 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 3.28D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85986 -0.00001 0.00004 -0.00006 -0.00002 2.85984 R2 2.07143 0.00000 -0.00006 0.00005 -0.00001 2.07142 R3 2.06615 -0.00000 -0.00000 0.00000 0.00000 2.06615 R4 2.07094 -0.00000 0.00001 -0.00001 -0.00000 2.07093 R5 2.88619 0.00002 0.00001 0.00008 0.00009 2.88628 R6 2.84453 -0.00000 -0.00011 0.00008 -0.00002 2.84450 R7 2.05904 0.00000 0.00001 -0.00001 0.00000 2.05904 R8 2.05904 0.00000 0.00001 -0.00001 0.00000 2.05904 R9 2.85986 -0.00001 0.00004 -0.00006 -0.00002 2.85984 R10 2.84453 -0.00000 -0.00011 0.00008 -0.00002 2.84450 R11 2.07094 -0.00000 0.00001 -0.00001 -0.00000 2.07093 R12 2.07143 0.00000 -0.00006 0.00005 -0.00001 2.07142 R13 2.06615 -0.00000 -0.00000 0.00000 0.00000 2.06615 R14 3.37649 0.00001 -0.00015 0.00014 -0.00001 3.37647 R15 3.37649 0.00001 -0.00015 0.00014 -0.00001 3.37647 A1 1.91930 0.00000 0.00016 -0.00012 0.00004 1.91935 A2 1.94979 0.00000 -0.00010 0.00008 -0.00003 1.94977 A3 1.93662 -0.00001 -0.00008 0.00004 -0.00004 1.93658 A4 1.88713 -0.00000 0.00004 -0.00001 0.00004 1.88717 A5 1.88495 0.00000 0.00006 -0.00003 0.00003 1.88498 A6 1.88402 0.00000 -0.00007 0.00004 -0.00004 1.88399 A7 2.13832 0.00001 -0.00007 0.00002 -0.00004 2.13828 A8 2.14931 0.00001 0.00017 0.00009 0.00026 2.14957 A9 1.99277 0.00000 0.00003 0.00001 0.00003 1.99280 A10 1.99437 -0.00001 -0.00011 -0.00003 -0.00014 1.99424 A11 1.96245 -0.00001 -0.00003 -0.00010 -0.00012 1.96232 A12 1.99437 -0.00001 -0.00011 -0.00003 -0.00014 1.99424 A13 2.13832 0.00001 -0.00007 0.00002 -0.00004 2.13828 A14 1.99277 0.00000 0.00003 0.00001 0.00003 1.99280 A15 1.96245 -0.00001 -0.00003 -0.00010 -0.00012 1.96232 A16 2.14931 0.00001 0.00017 0.00009 0.00026 2.14957 A17 1.93662 -0.00001 -0.00008 0.00004 -0.00004 1.93658 A18 1.91930 0.00000 0.00016 -0.00012 0.00004 1.91935 A19 1.94979 0.00000 -0.00010 0.00008 -0.00003 1.94977 A20 1.88495 0.00000 0.00006 -0.00003 0.00003 1.88498 A21 1.88402 0.00000 -0.00007 0.00004 -0.00004 1.88399 A22 1.88713 -0.00000 0.00004 -0.00001 0.00004 1.88717 A23 2.06633 -0.00001 -0.00015 0.00002 -0.00013 2.06620 A24 2.09091 -0.00001 0.00002 -0.00003 -0.00001 2.09091 A25 2.09091 -0.00001 0.00002 -0.00003 -0.00001 2.09091 A26 2.06633 -0.00001 -0.00015 0.00002 -0.00013 2.06620 A27 1.94255 0.00002 0.00015 0.00001 0.00015 1.94271 D1 -1.50268 0.00000 0.00146 0.00001 0.00146 -1.50121 D2 -2.76641 0.00000 0.00144 -0.00005 0.00139 -2.76502 D3 1.03040 -0.00000 0.00117 -0.00000 0.00117 1.03157 D4 0.59283 0.00001 0.00155 -0.00003 0.00152 0.59435 D5 -0.67090 0.00001 0.00153 -0.00008 0.00145 -0.66945 D6 3.12591 0.00000 0.00126 -0.00004 0.00122 3.12713 D7 2.69617 0.00000 0.00133 0.00009 0.00142 2.69760 D8 1.43244 0.00000 0.00131 0.00004 0.00135 1.43379 D9 -1.05393 -0.00000 0.00104 0.00009 0.00113 -1.05281 D10 -0.16445 -0.00001 -0.00022 -0.00020 -0.00042 -0.16486 D11 2.36813 -0.00001 -0.00046 -0.00020 -0.00066 2.36747 D12 -2.69702 -0.00001 0.00003 -0.00020 -0.00018 -2.69720 D13 -0.16445 -0.00001 -0.00022 -0.00020 -0.00042 -0.16486 D14 -2.41928 -0.00001 -0.00006 -0.00004 -0.00010 -2.41938 D15 0.05488 0.00000 0.00001 -0.00004 -0.00002 0.05486 D16 0.07704 0.00000 0.00022 -0.00005 0.00017 0.07720 D17 2.55119 0.00001 0.00029 -0.00005 0.00025 2.55144 D18 2.69617 0.00000 0.00133 0.00009 0.00142 2.69760 D19 -1.50268 0.00000 0.00146 0.00001 0.00146 -1.50121 D20 0.59283 0.00001 0.00155 -0.00003 0.00152 0.59435 D21 -1.05393 -0.00000 0.00104 0.00009 0.00113 -1.05281 D22 1.03040 -0.00000 0.00117 -0.00000 0.00117 1.03157 D23 3.12591 0.00000 0.00126 -0.00004 0.00122 3.12713 D24 1.43244 0.00000 0.00131 0.00004 0.00135 1.43379 D25 -2.76641 0.00000 0.00144 -0.00005 0.00139 -2.76502 D26 -0.67090 0.00001 0.00153 -0.00008 0.00145 -0.66945 D27 2.55119 0.00001 0.00029 -0.00005 0.00025 2.55144 D28 0.07704 0.00000 0.00022 -0.00005 0.00017 0.07720 D29 0.05488 0.00000 0.00001 -0.00004 -0.00002 0.05486 D30 -2.41928 -0.00001 -0.00006 -0.00004 -0.00010 -2.41938 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002784 0.001800 NO RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-4.820473D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036859 0.035185 -0.058303 2 6 0 0.028933 0.050940 1.453546 3 6 0 1.350964 0.090662 2.217397 4 1 0 2.232633 -0.056521 1.594328 5 6 0 1.576674 0.999790 3.406012 6 1 0 2.349925 0.594366 4.068350 7 1 0 1.907066 1.987562 3.064418 8 1 0 0.664277 1.130840 3.994054 9 6 0 0.474636 -1.132031 2.270672 10 17 0 -0.422386 -1.517088 3.767191 11 17 0 1.037003 -2.616508 1.450576 12 1 0 -0.780062 0.604116 1.929722 13 1 0 -0.006915 1.060406 -0.445036 14 1 0 0.800105 -0.517267 -0.493876 15 1 0 -0.966080 -0.430710 -0.405386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513362 0.000000 3 C 2.666072 1.527354 0.000000 4 H 2.808949 2.210806 1.089595 0.000000 5 C 3.941501 2.666072 1.513362 2.197333 0.000000 6 H 4.799863 3.538293 2.162792 2.560898 1.095891 7 H 4.164373 3.142100 2.150563 2.538786 1.096147 8 H 4.256013 2.832671 2.170258 3.102942 1.093360 9 C 2.654834 1.505246 1.505246 2.169036 2.654834 10 Cl 4.146394 2.831140 2.851577 3.728769 3.234404 11 Cl 3.234404 2.851577 2.831140 2.829086 4.146394 12 H 2.197333 1.089595 2.210806 3.102461 2.808949 13 H 1.096147 2.150563 3.142100 3.228329 4.164373 14 H 1.093360 2.170258 2.832671 2.573911 4.256013 15 H 1.095891 2.162792 3.538293 3.790863 4.799863 6 7 8 9 10 6 H 0.000000 7 H 1.773414 0.000000 8 H 1.770518 1.772772 0.000000 9 C 3.119103 3.523314 2.850718 0.000000 10 Cl 3.497806 4.266475 2.871206 1.786753 0.000000 11 Cl 4.345828 4.955699 4.544317 1.786753 2.950465 12 H 3.790863 3.228329 2.573911 2.169036 2.829086 13 H 5.112978 4.103560 4.490098 3.523314 4.955699 14 H 4.944853 4.490098 4.782909 2.850718 4.544317 15 H 5.662242 5.112978 4.944853 3.119103 4.345828 11 12 13 14 15 11 Cl 0.000000 12 H 3.728769 0.000000 13 H 4.266475 2.538786 0.000000 14 H 2.871206 3.102942 1.772772 0.000000 15 H 3.497806 2.560898 1.773414 1.770518 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181743 1.577131 -1.541069 2 6 0 -0.000000 0.763677 -1.059362 3 6 0 -0.000000 -0.763677 -1.059362 4 1 0 -0.968942 -1.211390 -1.278273 5 6 0 1.181743 -1.577131 -1.541069 6 1 0 1.193764 -2.567134 -1.071253 7 1 0 1.121791 -1.717960 -2.626477 8 1 0 2.131216 -1.084884 -1.313849 9 6 0 0.000000 -0.000000 0.237775 10 17 0 1.474743 0.038020 1.245830 11 17 0 -1.474743 -0.038020 1.245830 12 1 0 0.968942 1.211390 -1.278273 13 1 0 -1.121791 1.717960 -2.626477 14 1 0 -2.131216 1.084884 -1.313849 15 1 0 -1.193764 2.567134 -1.071253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7397461 1.6821578 1.1511256 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.2219422175 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 3.80D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000009 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. 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) = -1115.71219867 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003628 -0.000003076 0.000009714 2 6 0.000005958 -0.000002435 -0.000035508 3 6 -0.000002424 0.000022176 0.000028366 4 1 -0.000002997 -0.000004935 -0.000003836 5 6 0.000001399 -0.000009375 -0.000005209 6 1 0.000000037 0.000002104 -0.000000828 7 1 0.000000438 0.000002532 -0.000000561 8 1 -0.000001048 0.000001550 0.000000413 9 6 0.000000855 0.000004779 -0.000001729 10 17 -0.000005952 -0.000004298 0.000011077 11 17 0.000003067 -0.000011818 -0.000005246 12 1 0.000001740 -0.000002087 0.000006377 13 1 0.000000428 0.000002306 -0.000001189 14 1 0.000001421 0.000000536 -0.000001168 15 1 0.000000705 0.000002041 -0.000000672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035508 RMS 0.000008623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013192 RMS 0.000003792 Search for a local minimum. Step number 15 out of a maximum of 82 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 7 8 9 10 11 12 13 14 15 DE= -5.19D-08 DEPred=-4.82D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.85D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00145 0.00422 0.01769 0.01786 0.02779 Eigenvalues --- 0.02925 0.04113 0.04283 0.05493 0.05497 Eigenvalues --- 0.05666 0.05699 0.08902 0.09436 0.12549 Eigenvalues --- 0.14719 0.15846 0.16000 0.16000 0.16000 Eigenvalues --- 0.16046 0.16224 0.18153 0.22034 0.23566 Eigenvalues --- 0.25462 0.27126 0.29767 0.29795 0.32006 Eigenvalues --- 0.32167 0.32168 0.32177 0.32190 0.32404 Eigenvalues --- 0.34295 0.34342 0.34468 9.69078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-4.15735288D-09. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 1.12602 -0.12602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00009777 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.45D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85984 -0.00001 -0.00000 -0.00002 -0.00003 2.85981 R2 2.07142 0.00000 -0.00000 0.00001 0.00000 2.07142 R3 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R4 2.07093 -0.00000 -0.00000 -0.00000 -0.00000 2.07093 R5 2.88628 0.00001 0.00001 0.00002 0.00003 2.88631 R6 2.84450 0.00001 -0.00000 0.00000 0.00000 2.84450 R7 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R8 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R9 2.85984 -0.00001 -0.00000 -0.00002 -0.00003 2.85981 R10 2.84450 0.00001 -0.00000 0.00000 0.00000 2.84450 R11 2.07093 -0.00000 -0.00000 -0.00000 -0.00000 2.07093 R12 2.07142 0.00000 -0.00000 0.00001 0.00000 2.07142 R13 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R14 3.37647 0.00001 -0.00000 0.00004 0.00004 3.37652 R15 3.37647 0.00001 -0.00000 0.00004 0.00004 3.37652 A1 1.91935 -0.00000 0.00001 -0.00001 -0.00001 1.91934 A2 1.94977 0.00000 -0.00000 0.00001 0.00001 1.94977 A3 1.93658 0.00000 -0.00001 0.00001 0.00001 1.93659 A4 1.88717 -0.00000 0.00000 -0.00001 -0.00000 1.88716 A5 1.88498 -0.00000 0.00000 -0.00001 -0.00001 1.88497 A6 1.88399 -0.00000 -0.00000 0.00001 0.00000 1.88399 A7 2.13828 0.00001 -0.00001 0.00005 0.00005 2.13833 A8 2.14957 0.00000 0.00003 0.00004 0.00007 2.14964 A9 1.99280 0.00000 0.00000 0.00001 0.00002 1.99282 A10 1.99424 -0.00001 -0.00002 -0.00006 -0.00008 1.99416 A11 1.96232 -0.00000 -0.00002 -0.00005 -0.00007 1.96226 A12 1.99424 -0.00001 -0.00002 -0.00006 -0.00008 1.99416 A13 2.13828 0.00001 -0.00001 0.00005 0.00005 2.13833 A14 1.99280 0.00000 0.00000 0.00001 0.00002 1.99282 A15 1.96232 -0.00000 -0.00002 -0.00005 -0.00007 1.96226 A16 2.14957 0.00000 0.00003 0.00004 0.00007 2.14964 A17 1.93658 0.00000 -0.00001 0.00001 0.00001 1.93659 A18 1.91935 -0.00000 0.00001 -0.00001 -0.00001 1.91934 A19 1.94977 0.00000 -0.00000 0.00001 0.00001 1.94977 A20 1.88498 -0.00000 0.00000 -0.00001 -0.00001 1.88497 A21 1.88399 -0.00000 -0.00000 0.00001 0.00000 1.88399 A22 1.88717 -0.00000 0.00000 -0.00001 -0.00000 1.88716 A23 2.06620 0.00001 -0.00002 0.00001 -0.00000 2.06619 A24 2.09091 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A25 2.09091 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A26 2.06620 0.00001 -0.00002 0.00001 -0.00000 2.06619 A27 1.94271 -0.00000 0.00002 -0.00001 0.00000 1.94271 D1 -1.50121 0.00000 0.00018 0.00001 0.00019 -1.50102 D2 -2.76502 -0.00000 0.00018 -0.00003 0.00015 -2.76487 D3 1.03157 -0.00000 0.00015 -0.00001 0.00014 1.03171 D4 0.59435 0.00000 0.00019 0.00000 0.00019 0.59454 D5 -0.66945 -0.00000 0.00018 -0.00004 0.00014 -0.66931 D6 3.12713 -0.00000 0.00015 -0.00002 0.00014 3.12727 D7 2.69760 0.00000 0.00018 0.00003 0.00021 2.69780 D8 1.43379 -0.00000 0.00017 -0.00001 0.00016 1.43395 D9 -1.05281 0.00000 0.00014 0.00001 0.00015 -1.05265 D10 -0.16486 -0.00000 -0.00005 -0.00006 -0.00011 -0.16498 D11 2.36747 -0.00000 -0.00008 -0.00006 -0.00014 2.36733 D12 -2.69720 -0.00000 -0.00002 -0.00007 -0.00009 -2.69729 D13 -0.16486 -0.00000 -0.00005 -0.00006 -0.00011 -0.16498 D14 -2.41938 0.00000 -0.00001 0.00004 0.00003 -2.41935 D15 0.05486 -0.00000 -0.00000 0.00003 0.00003 0.05488 D16 0.07720 0.00000 0.00002 0.00004 0.00006 0.07727 D17 2.55144 -0.00000 0.00003 0.00003 0.00006 2.55150 D18 2.69760 0.00000 0.00018 0.00003 0.00021 2.69780 D19 -1.50121 0.00000 0.00018 0.00001 0.00019 -1.50102 D20 0.59435 0.00000 0.00019 0.00000 0.00019 0.59454 D21 -1.05281 0.00000 0.00014 0.00001 0.00015 -1.05265 D22 1.03157 -0.00000 0.00015 -0.00001 0.00014 1.03171 D23 3.12713 -0.00000 0.00015 -0.00002 0.00014 3.12727 D24 1.43379 -0.00000 0.00017 -0.00001 0.00016 1.43395 D25 -2.76502 -0.00000 0.00018 -0.00003 0.00015 -2.76487 D26 -0.66945 -0.00000 0.00018 -0.00004 0.00014 -0.66931 D27 2.55144 -0.00000 0.00003 0.00003 0.00006 2.55150 D28 0.07720 0.00000 0.00002 0.00004 0.00006 0.07727 D29 0.05486 -0.00000 -0.00000 0.00003 0.00003 0.05488 D30 -2.41938 0.00000 -0.00001 0.00004 0.00003 -2.41935 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000342 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-3.597179D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5134 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5274 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5052 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0896 -DE/DX = 0.0 ! ! R9 R(3,5) 1.5134 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5052 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0959 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0934 -DE/DX = 0.0 ! ! R14 R(9,10) 1.7868 -DE/DX = 0.0 ! ! R15 R(9,11) 1.7868 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.9704 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.7133 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.9581 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.1268 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.0016 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.9444 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.5146 -DE/DX = 0.0 ! ! A8 A(1,2,9) 123.1615 -DE/DX = 0.0 ! ! A9 A(1,2,12) 114.1791 -DE/DX = 0.0 ! ! A10 A(3,2,12) 114.2613 -DE/DX = 0.0 ! ! A11 A(9,2,12) 112.4328 -DE/DX = 0.0 ! ! A12 A(2,3,4) 114.2613 -DE/DX = 0.0 ! ! A13 A(2,3,5) 122.5146 -DE/DX = 0.0 ! ! A14 A(4,3,5) 114.1791 -DE/DX = 0.0 ! ! A15 A(4,3,9) 112.4328 -DE/DX = 0.0 ! ! A16 A(5,3,9) 123.1615 -DE/DX = 0.0 ! ! A17 A(3,5,6) 110.9581 -DE/DX = 0.0 ! ! A18 A(3,5,7) 109.9704 -DE/DX = 0.0 ! ! A19 A(3,5,8) 111.7133 -DE/DX = 0.0 ! ! A20 A(6,5,7) 108.0016 -DE/DX = 0.0 ! ! A21 A(6,5,8) 107.9444 -DE/DX = 0.0 ! ! A22 A(7,5,8) 108.1268 -DE/DX = 0.0 ! ! A23 A(2,9,10) 118.3844 -DE/DX = 0.0 ! ! A24 A(2,9,11) 119.8002 -DE/DX = 0.0 ! ! A25 A(3,9,10) 119.8002 -DE/DX = 0.0 ! ! A26 A(3,9,11) 118.3844 -DE/DX = 0.0 ! ! A27 A(10,9,11) 111.3089 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -86.0132 -DE/DX = 0.0 ! ! D2 D(13,1,2,9) -158.4238 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 59.1045 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 34.0538 -DE/DX = 0.0 ! ! D5 D(14,1,2,9) -38.3568 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 179.1716 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 154.5609 -DE/DX = 0.0 ! ! D8 D(15,1,2,9) 82.1503 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -60.3213 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -9.446 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 135.6459 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) -154.538 -DE/DX = 0.0 ! ! D13 D(12,2,3,5) -9.446 -DE/DX = 0.0 ! ! D14 D(1,2,9,10) -138.6201 -DE/DX = 0.0 ! ! D15 D(1,2,9,11) 3.1431 -DE/DX = 0.0 ! ! D16 D(12,2,9,10) 4.4235 -DE/DX = 0.0 ! ! D17 D(12,2,9,11) 146.1867 -DE/DX = 0.0 ! ! D18 D(2,3,5,6) 154.5609 -DE/DX = 0.0 ! ! D19 D(2,3,5,7) -86.0132 -DE/DX = 0.0 ! ! D20 D(2,3,5,8) 34.0538 -DE/DX = 0.0 ! ! D21 D(4,3,5,6) -60.3213 -DE/DX = 0.0 ! ! D22 D(4,3,5,7) 59.1045 -DE/DX = 0.0 ! ! D23 D(4,3,5,8) 179.1716 -DE/DX = 0.0 ! ! D24 D(9,3,5,6) 82.1503 -DE/DX = 0.0 ! ! D25 D(9,3,5,7) -158.4238 -DE/DX = 0.0 ! ! D26 D(9,3,5,8) -38.3568 -DE/DX = 0.0 ! ! D27 D(4,3,9,10) 146.1867 -DE/DX = 0.0 ! ! D28 D(4,3,9,11) 4.4235 -DE/DX = 0.0 ! ! D29 D(5,3,9,10) 3.1431 -DE/DX = 0.0 ! ! D30 D(5,3,9,11) -138.6201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036859 0.035185 -0.058303 2 6 0 0.028933 0.050940 1.453546 3 6 0 1.350964 0.090662 2.217397 4 1 0 2.232633 -0.056521 1.594328 5 6 0 1.576674 0.999790 3.406012 6 1 0 2.349925 0.594366 4.068350 7 1 0 1.907066 1.987562 3.064418 8 1 0 0.664277 1.130840 3.994054 9 6 0 0.474636 -1.132031 2.270672 10 17 0 -0.422386 -1.517088 3.767191 11 17 0 1.037003 -2.616508 1.450576 12 1 0 -0.780062 0.604116 1.929722 13 1 0 -0.006915 1.060406 -0.445036 14 1 0 0.800105 -0.517267 -0.493876 15 1 0 -0.966080 -0.430710 -0.405386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513362 0.000000 3 C 2.666072 1.527354 0.000000 4 H 2.808949 2.210806 1.089595 0.000000 5 C 3.941501 2.666072 1.513362 2.197333 0.000000 6 H 4.799863 3.538293 2.162792 2.560898 1.095891 7 H 4.164373 3.142100 2.150563 2.538786 1.096147 8 H 4.256013 2.832671 2.170258 3.102942 1.093360 9 C 2.654834 1.505246 1.505246 2.169036 2.654834 10 Cl 4.146394 2.831140 2.851577 3.728769 3.234404 11 Cl 3.234404 2.851577 2.831140 2.829086 4.146394 12 H 2.197333 1.089595 2.210806 3.102461 2.808949 13 H 1.096147 2.150563 3.142100 3.228329 4.164373 14 H 1.093360 2.170258 2.832671 2.573911 4.256013 15 H 1.095891 2.162792 3.538293 3.790863 4.799863 6 7 8 9 10 6 H 0.000000 7 H 1.773414 0.000000 8 H 1.770518 1.772772 0.000000 9 C 3.119103 3.523314 2.850718 0.000000 10 Cl 3.497806 4.266475 2.871206 1.786753 0.000000 11 Cl 4.345828 4.955699 4.544317 1.786753 2.950465 12 H 3.790863 3.228329 2.573911 2.169036 2.829086 13 H 5.112978 4.103560 4.490098 3.523314 4.955699 14 H 4.944853 4.490098 4.782909 2.850718 4.544317 15 H 5.662242 5.112978 4.944853 3.119103 4.345828 11 12 13 14 15 11 Cl 0.000000 12 H 3.728769 0.000000 13 H 4.266475 2.538786 0.000000 14 H 2.871206 3.102942 1.772772 0.000000 15 H 3.497806 2.560898 1.773414 1.770518 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181743 1.577131 -1.541069 2 6 0 0.000000 0.763677 -1.059362 3 6 0 -0.000000 -0.763677 -1.059362 4 1 0 -0.968942 -1.211390 -1.278273 5 6 0 1.181743 -1.577131 -1.541069 6 1 0 1.193764 -2.567134 -1.071253 7 1 0 1.121791 -1.717960 -2.626477 8 1 0 2.131216 -1.084884 -1.313849 9 6 0 -0.000000 -0.000000 0.237775 10 17 0 1.474743 0.038020 1.245830 11 17 0 -1.474743 -0.038020 1.245830 12 1 0 0.968942 1.211390 -1.278273 13 1 0 -1.121791 1.717960 -2.626477 14 1 0 -2.131216 1.084884 -1.313849 15 1 0 -1.193764 2.567134 -1.071253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7397461 1.6821578 1.1511256 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54810-101.54809 -10.30576 -10.21913 -10.21891 Alpha occ. eigenvalues -- -10.19250 -10.19250 -9.46448 -9.46446 -7.22874 Alpha occ. eigenvalues -- -7.22874 -7.21856 -7.21856 -7.21823 -7.21822 Alpha occ. eigenvalues -- -0.92938 -0.82943 -0.82028 -0.74440 -0.70265 Alpha occ. eigenvalues -- -0.58782 -0.55832 -0.48894 -0.48621 -0.43281 Alpha occ. eigenvalues -- -0.43009 -0.41391 -0.40485 -0.38518 -0.37217 Alpha occ. eigenvalues -- -0.36954 -0.34596 -0.31482 -0.30081 -0.28857 Alpha occ. eigenvalues -- -0.26934 Alpha virt. eigenvalues -- -0.00037 0.02094 0.10427 0.11092 0.11705 Alpha virt. eigenvalues -- 0.13555 0.14872 0.16662 0.16775 0.17252 Alpha virt. eigenvalues -- 0.17393 0.21940 0.22103 0.26960 0.29041 Alpha virt. eigenvalues -- 0.33970 0.40131 0.41351 0.42604 0.43107 Alpha virt. eigenvalues -- 0.45246 0.47664 0.48977 0.49345 0.52757 Alpha virt. eigenvalues -- 0.53012 0.55205 0.55529 0.58034 0.64390 Alpha virt. eigenvalues -- 0.66900 0.67936 0.69608 0.71769 0.71986 Alpha virt. eigenvalues -- 0.73804 0.77551 0.82837 0.85096 0.86073 Alpha virt. eigenvalues -- 0.87528 0.87756 0.89110 0.89188 0.89785 Alpha virt. eigenvalues -- 0.90025 0.91226 0.92601 0.93254 0.96406 Alpha virt. eigenvalues -- 0.96847 1.05751 1.07423 1.08208 1.10148 Alpha virt. eigenvalues -- 1.11362 1.14859 1.23547 1.33154 1.40754 Alpha virt. eigenvalues -- 1.47822 1.59124 1.64256 1.69962 1.75766 Alpha virt. eigenvalues -- 1.77154 1.84880 1.87774 1.94356 1.94534 Alpha virt. eigenvalues -- 2.02404 2.05719 2.10452 2.12721 2.15121 Alpha virt. eigenvalues -- 2.21311 2.27731 2.28799 2.31705 2.39502 Alpha virt. eigenvalues -- 2.40093 2.59134 2.61905 2.64429 2.71970 Alpha virt. eigenvalues -- 2.77638 4.00576 4.20135 4.21216 4.30305 Alpha virt. eigenvalues -- 4.36800 4.48485 4.51865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040691 0.379027 -0.025310 -0.005635 0.002208 -0.000086 2 C 0.379027 5.113585 0.267534 -0.028440 -0.025310 0.004412 3 C -0.025310 0.267534 5.113585 0.376008 0.379027 -0.031551 4 H -0.005635 -0.028440 0.376008 0.544148 -0.032898 -0.001879 5 C 0.002208 -0.025310 0.379027 -0.032898 5.040691 0.373701 6 H -0.000086 0.004412 -0.031551 -0.001879 0.373701 0.554044 7 H 0.000095 -0.003813 -0.030653 -0.002763 0.369518 -0.031511 8 H -0.000005 -0.003709 -0.031051 0.004198 0.378356 -0.028418 9 C -0.025689 0.203255 0.203255 -0.030240 -0.025689 -0.005067 10 Cl 0.002487 -0.047759 -0.049199 0.002359 -0.005100 0.001560 11 Cl -0.005100 -0.049199 -0.047759 -0.002787 0.002487 0.000289 12 H -0.032898 0.376008 -0.028440 0.002878 -0.005635 0.000035 13 H 0.369518 -0.030653 -0.003813 0.000768 0.000095 -0.000005 14 H 0.378356 -0.031051 -0.003709 0.003115 -0.000005 0.000001 15 H 0.373701 -0.031551 0.004412 0.000035 -0.000086 0.000002 7 8 9 10 11 12 1 C 0.000095 -0.000005 -0.025689 0.002487 -0.005100 -0.032898 2 C -0.003813 -0.003709 0.203255 -0.047759 -0.049199 0.376008 3 C -0.030653 -0.031051 0.203255 -0.049199 -0.047759 -0.028440 4 H -0.002763 0.004198 -0.030240 0.002359 -0.002787 0.002878 5 C 0.369518 0.378356 -0.025689 -0.005100 0.002487 -0.005635 6 H -0.031511 -0.028418 -0.005067 0.001560 0.000289 0.000035 7 H 0.565208 -0.028598 0.005314 0.000160 -0.000112 0.000768 8 H -0.028598 0.541828 -0.005993 0.005292 -0.000001 0.003115 9 C 0.005314 -0.005993 5.453814 0.236858 0.236858 -0.030240 10 Cl 0.000160 0.005292 0.236858 16.928569 -0.064687 -0.002787 11 Cl -0.000112 -0.000001 0.236858 -0.064687 16.928569 0.002359 12 H 0.000768 0.003115 -0.030240 -0.002787 0.002359 0.544148 13 H -0.000018 0.000013 0.005314 -0.000112 0.000160 -0.002763 14 H 0.000013 0.000003 -0.005993 -0.000001 0.005292 0.004198 15 H -0.000005 0.000001 -0.005067 0.000289 0.001560 -0.001879 13 14 15 1 C 0.369518 0.378356 0.373701 2 C -0.030653 -0.031051 -0.031551 3 C -0.003813 -0.003709 0.004412 4 H 0.000768 0.003115 0.000035 5 C 0.000095 -0.000005 -0.000086 6 H -0.000005 0.000001 0.000002 7 H -0.000018 0.000013 -0.000005 8 H 0.000013 0.000003 0.000001 9 C 0.005314 -0.005993 -0.005067 10 Cl -0.000112 -0.000001 0.000289 11 Cl 0.000160 0.005292 0.001560 12 H -0.002763 0.004198 -0.001879 13 H 0.565208 -0.028598 -0.031511 14 H -0.028598 0.541828 -0.028418 15 H -0.031511 -0.028418 0.554044 Mulliken charges: 1 1 C -0.451360 2 C -0.092336 3 C -0.092336 4 H 0.171133 5 C -0.451360 6 H 0.164474 7 H 0.156397 8 H 0.164968 9 C -0.210690 10 Cl -0.007931 11 Cl -0.007931 12 H 0.171133 13 H 0.156397 14 H 0.164968 15 H 0.164474 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034479 2 C 0.078797 3 C 0.078797 5 C 0.034479 9 C -0.210690 10 Cl -0.007931 11 Cl -0.007931 Electronic spatial extent (au): = 1146.9420 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -2.6809 Tot= 2.6809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6515 YY= -54.8614 ZZ= -56.5414 XY= -0.3456 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6334 YY= 1.1567 ZZ= -0.5233 XY= -0.3456 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.9043 XYY= -0.0000 XXY= -0.0000 XXZ= 2.1723 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.9247 XYZ= 0.2973 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -528.8148 YYYY= -343.8839 ZZZZ= -598.7354 XXXY= 82.5968 XXXZ= 0.0000 YYYX= 77.7162 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -151.2729 XXZZ= -183.3568 YYZZ= -158.4420 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 26.6562 N-N= 4.472219422175D+02 E-N=-3.533022066916D+03 KE= 1.110920054610D+03 Symmetry A KE= 5.725348926931D+02 Symmetry B KE= 5.383851619170D+02 B after Tr= -0.013217 0.139328 -0.032940 Rot= 0.999985 -0.000922 -0.005150 0.001863 Ang= -0.64 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 C,3,B4,2,A3,1,D2,0 H,5,B5,3,A4,2,D3,0 H,5,B6,3,A5,2,D4,0 H,5,B7,3,A6,2,D5,0 C,2,B8,1,A7,3,D6,0 Cl,9,B9,2,A8,1,D7,0 Cl,9,B10,2,A9,1,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.51336203 B2=1.52735445 B3=1.08959549 B4=1.51336203 B5=1.09589118 B6=1.09614652 B7=1.09336017 B8=1.50524632 B9=1.78675297 B10=1.78675297 B11=1.08959549 B12=1.09614652 B13=1.09336017 B14=1.09589118 A1=122.51457753 A2=114.26127664 A3=122.51457753 A4=110.9580865 A5=109.97038731 A6=111.71333469 A7=123.16145347 A8=118.38443949 A9=119.80017153 A10=114.17911961 A11=109.97038731 A12=111.71333469 A13=110.9580865 D1=-9.44604491 D2=135.64592375 D3=154.5609309 D4=-86.01323368 D5=34.05380639 D6=-72.41058953 D7=-138.62012785 D8=3.14312052 D9=145.11774603 D10=-86.01323368 D11=34.05380639 D12=154.5609309 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C5H8Cl2\BESSELMAN\03-Jul-202 1\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H8Cl2 cichlorocar bene trans-2-butene adduct R,R\\0,1\C,-0.0368591953,0.0351852073,-0.05 83026986\C,0.0289330807,0.0509404574,1.4535464234\C,1.3509642152,0.090 6619514,2.217396863\H,2.2326334233,-0.0565210988,1.5943279279\C,1.5766 744978,0.9997903293,3.4060116366\H,2.3499254988,0.594366469,4.06834981 44\H,1.9070656128,1.9875617769,3.0644176171\H,0.6642772389,1.130839897 ,3.9940539089\C,0.4746360699,-1.1320306425,2.2706722958\Cl,-0.42238608 81,-1.5170879014,3.7671910316\Cl,1.0370027654,-2.6165076753,1.45057607 58\H,-0.7800616277,0.6041155939,1.9297219907\H,-0.0069151919,1.0604060 334,-0.4450362117\H,0.8001050115,-0.5172669477,-0.4938758777\H,-0.9660 804646,-0.4307102376,-0.405385896\\Version=ES64L-G16RevC.01\State=1-A\ HF=-1115.7121987\RMSD=7.740e-09\RMSF=8.623e-06\Dipole=0.1750785,0.9780 663,-0.3538775\Quadrupole=0.3182837,-0.394647,0.0763633,0.1224586,0.68 84162,0.04517\PG=C02 [C2(C1),X(C4H8Cl2)]\\@ The archive entry for this job was punched. DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 15 minutes 45.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 24.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 3 07:29:47 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" ------------------------------------------------- C5H8Cl2 cichlorocarbene trans-2-butene adduct R,R ------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0368591953,0.0351852073,-0.0583026986 C,0,0.0289330807,0.0509404574,1.4535464234 C,0,1.3509642152,0.0906619514,2.217396863 H,0,2.2326334233,-0.0565210988,1.5943279279 C,0,1.5766744978,0.9997903293,3.4060116366 H,0,2.3499254988,0.594366469,4.0683498144 H,0,1.9070656128,1.9875617769,3.0644176171 H,0,0.6642772389,1.130839897,3.9940539089 C,0,0.4746360699,-1.1320306425,2.2706722958 Cl,0,-0.4223860881,-1.5170879014,3.7671910316 Cl,0,1.0370027654,-2.6165076753,1.4505760758 H,0,-0.7800616277,0.6041155939,1.9297219907 H,0,-0.0069151919,1.0604060334,-0.4450362117 H,0,0.8001050115,-0.5172669477,-0.4938758777 H,0,-0.9660804646,-0.4307102376,-0.405385896 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5134 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0961 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0934 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0959 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5274 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.5052 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.5134 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5052 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0959 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0961 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0934 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.7868 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.7868 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 109.9704 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.7133 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.9581 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.1268 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 108.0016 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.9444 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.5146 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 123.1615 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 114.1791 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 114.2613 calculate D2E/DX2 analytically ! ! A11 A(9,2,12) 112.4328 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 114.2613 calculate D2E/DX2 analytically ! ! A13 A(2,3,5) 122.5146 calculate D2E/DX2 analytically ! ! A14 A(4,3,5) 114.1791 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 112.4328 calculate D2E/DX2 analytically ! ! A16 A(5,3,9) 123.1615 calculate D2E/DX2 analytically ! ! A17 A(3,5,6) 110.9581 calculate D2E/DX2 analytically ! ! A18 A(3,5,7) 109.9704 calculate D2E/DX2 analytically ! ! A19 A(3,5,8) 111.7133 calculate D2E/DX2 analytically ! ! A20 A(6,5,7) 108.0016 calculate D2E/DX2 analytically ! ! A21 A(6,5,8) 107.9444 calculate D2E/DX2 analytically ! ! A22 A(7,5,8) 108.1268 calculate D2E/DX2 analytically ! ! A23 A(2,9,10) 118.3844 calculate D2E/DX2 analytically ! ! A24 A(2,9,11) 119.8002 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 119.8002 calculate D2E/DX2 analytically ! ! A26 A(3,9,11) 118.3844 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 111.3089 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -86.0132 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,9) -158.4238 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 59.1045 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 34.0538 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,9) -38.3568 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 179.1716 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 154.5609 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,9) 82.1503 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -60.3213 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -9.446 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) 135.6459 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,4) -154.538 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,5) -9.446 calculate D2E/DX2 analytically ! ! D14 D(1,2,9,10) -138.6201 calculate D2E/DX2 analytically ! ! D15 D(1,2,9,11) 3.1431 calculate D2E/DX2 analytically ! ! D16 D(12,2,9,10) 4.4235 calculate D2E/DX2 analytically ! ! D17 D(12,2,9,11) 146.1867 calculate D2E/DX2 analytically ! ! D18 D(2,3,5,6) 154.5609 calculate D2E/DX2 analytically ! ! D19 D(2,3,5,7) -86.0132 calculate D2E/DX2 analytically ! ! D20 D(2,3,5,8) 34.0538 calculate D2E/DX2 analytically ! ! D21 D(4,3,5,6) -60.3213 calculate D2E/DX2 analytically ! ! D22 D(4,3,5,7) 59.1045 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,8) 179.1716 calculate D2E/DX2 analytically ! ! D24 D(9,3,5,6) 82.1503 calculate D2E/DX2 analytically ! ! D25 D(9,3,5,7) -158.4238 calculate D2E/DX2 analytically ! ! D26 D(9,3,5,8) -38.3568 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,10) 146.1867 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,11) 4.4235 calculate D2E/DX2 analytically ! ! D29 D(5,3,9,10) 3.1431 calculate D2E/DX2 analytically ! ! D30 D(5,3,9,11) -138.6201 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036859 0.035185 -0.058303 2 6 0 0.028933 0.050940 1.453546 3 6 0 1.350964 0.090662 2.217397 4 1 0 2.232633 -0.056521 1.594328 5 6 0 1.576674 0.999790 3.406012 6 1 0 2.349925 0.594366 4.068350 7 1 0 1.907066 1.987562 3.064418 8 1 0 0.664277 1.130840 3.994054 9 6 0 0.474636 -1.132031 2.270672 10 17 0 -0.422386 -1.517088 3.767191 11 17 0 1.037003 -2.616508 1.450576 12 1 0 -0.780062 0.604116 1.929722 13 1 0 -0.006915 1.060406 -0.445036 14 1 0 0.800105 -0.517267 -0.493876 15 1 0 -0.966080 -0.430710 -0.405386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513362 0.000000 3 C 2.666072 1.527354 0.000000 4 H 2.808949 2.210806 1.089595 0.000000 5 C 3.941501 2.666072 1.513362 2.197333 0.000000 6 H 4.799863 3.538293 2.162792 2.560898 1.095891 7 H 4.164373 3.142100 2.150563 2.538786 1.096147 8 H 4.256013 2.832671 2.170258 3.102942 1.093360 9 C 2.654834 1.505246 1.505246 2.169036 2.654834 10 Cl 4.146394 2.831140 2.851577 3.728769 3.234404 11 Cl 3.234404 2.851577 2.831140 2.829086 4.146394 12 H 2.197333 1.089595 2.210806 3.102461 2.808949 13 H 1.096147 2.150563 3.142100 3.228329 4.164373 14 H 1.093360 2.170258 2.832671 2.573911 4.256013 15 H 1.095891 2.162792 3.538293 3.790863 4.799863 6 7 8 9 10 6 H 0.000000 7 H 1.773414 0.000000 8 H 1.770518 1.772772 0.000000 9 C 3.119103 3.523314 2.850718 0.000000 10 Cl 3.497806 4.266475 2.871206 1.786753 0.000000 11 Cl 4.345828 4.955699 4.544317 1.786753 2.950465 12 H 3.790863 3.228329 2.573911 2.169036 2.829086 13 H 5.112978 4.103560 4.490098 3.523314 4.955699 14 H 4.944853 4.490098 4.782909 2.850718 4.544317 15 H 5.662242 5.112978 4.944853 3.119103 4.345828 11 12 13 14 15 11 Cl 0.000000 12 H 3.728769 0.000000 13 H 4.266475 2.538786 0.000000 14 H 2.871206 3.102942 1.772772 0.000000 15 H 3.497806 2.560898 1.773414 1.770518 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181743 1.577131 -1.541069 2 6 0 -0.000000 0.763677 -1.059362 3 6 0 -0.000000 -0.763677 -1.059362 4 1 0 -0.968942 -1.211390 -1.278273 5 6 0 1.181743 -1.577131 -1.541069 6 1 0 1.193764 -2.567134 -1.071253 7 1 0 1.121791 -1.717960 -2.626477 8 1 0 2.131216 -1.084884 -1.313849 9 6 0 0.000000 -0.000000 0.237775 10 17 0 1.474743 0.038020 1.245830 11 17 0 -1.474743 -0.038020 1.245830 12 1 0 0.968942 1.211390 -1.278273 13 1 0 -1.121791 1.717960 -2.626477 14 1 0 -2.131216 1.084884 -1.313849 15 1 0 -1.193764 2.567134 -1.071253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7397461 1.6821578 1.1511256 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.2219422175 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 129 RedAO= T EigKep= 3.80D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623035/Gau-5658.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. 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) = -1115.71219867 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 129 NOA= 36 NOB= 36 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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 symmetry-blocked form, NReq=52766526. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.24D-14 3.70D-09 XBig12= 5.37D+01 2.45D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.24D-14 3.70D-09 XBig12= 5.07D+00 7.26D-01. 27 vectors produced by pass 2 Test12= 1.24D-14 3.70D-09 XBig12= 2.44D-01 1.26D-01. 27 vectors produced by pass 3 Test12= 1.24D-14 3.70D-09 XBig12= 1.75D-03 7.70D-03. 27 vectors produced by pass 4 Test12= 1.24D-14 3.70D-09 XBig12= 4.73D-06 4.30D-04. 25 vectors produced by pass 5 Test12= 1.24D-14 3.70D-09 XBig12= 9.50D-09 1.30D-05. 7 vectors produced by pass 6 Test12= 1.24D-14 3.70D-09 XBig12= 1.28D-11 4.48D-07. 3 vectors produced by pass 7 Test12= 1.24D-14 3.70D-09 XBig12= 1.43D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 70.60 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 (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54810-101.54809 -10.30576 -10.21913 -10.21891 Alpha occ. eigenvalues -- -10.19250 -10.19250 -9.46448 -9.46446 -7.22874 Alpha occ. eigenvalues -- -7.22874 -7.21856 -7.21856 -7.21823 -7.21822 Alpha occ. eigenvalues -- -0.92938 -0.82943 -0.82028 -0.74440 -0.70265 Alpha occ. eigenvalues -- -0.58782 -0.55832 -0.48894 -0.48621 -0.43281 Alpha occ. eigenvalues -- -0.43009 -0.41391 -0.40485 -0.38518 -0.37217 Alpha occ. eigenvalues -- -0.36954 -0.34596 -0.31482 -0.30081 -0.28857 Alpha occ. eigenvalues -- -0.26934 Alpha virt. eigenvalues -- -0.00037 0.02094 0.10427 0.11092 0.11705 Alpha virt. eigenvalues -- 0.13555 0.14872 0.16662 0.16775 0.17252 Alpha virt. eigenvalues -- 0.17393 0.21940 0.22103 0.26960 0.29041 Alpha virt. eigenvalues -- 0.33970 0.40131 0.41351 0.42604 0.43107 Alpha virt. eigenvalues -- 0.45246 0.47664 0.48977 0.49345 0.52757 Alpha virt. eigenvalues -- 0.53012 0.55205 0.55529 0.58034 0.64390 Alpha virt. eigenvalues -- 0.66900 0.67936 0.69608 0.71769 0.71986 Alpha virt. eigenvalues -- 0.73804 0.77551 0.82837 0.85096 0.86073 Alpha virt. eigenvalues -- 0.87528 0.87756 0.89110 0.89188 0.89785 Alpha virt. eigenvalues -- 0.90025 0.91226 0.92601 0.93254 0.96406 Alpha virt. eigenvalues -- 0.96847 1.05751 1.07423 1.08208 1.10148 Alpha virt. eigenvalues -- 1.11362 1.14859 1.23547 1.33154 1.40754 Alpha virt. eigenvalues -- 1.47822 1.59124 1.64256 1.69962 1.75766 Alpha virt. eigenvalues -- 1.77154 1.84880 1.87774 1.94356 1.94534 Alpha virt. eigenvalues -- 2.02404 2.05719 2.10452 2.12721 2.15121 Alpha virt. eigenvalues -- 2.21311 2.27731 2.28799 2.31705 2.39502 Alpha virt. eigenvalues -- 2.40093 2.59134 2.61905 2.64429 2.71970 Alpha virt. eigenvalues -- 2.77638 4.00576 4.20135 4.21216 4.30305 Alpha virt. eigenvalues -- 4.36800 4.48485 4.51865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040691 0.379027 -0.025310 -0.005635 0.002208 -0.000086 2 C 0.379027 5.113586 0.267534 -0.028440 -0.025310 0.004412 3 C -0.025310 0.267534 5.113586 0.376008 0.379027 -0.031551 4 H -0.005635 -0.028440 0.376008 0.544148 -0.032898 -0.001879 5 C 0.002208 -0.025310 0.379027 -0.032898 5.040691 0.373701 6 H -0.000086 0.004412 -0.031551 -0.001879 0.373701 0.554044 7 H 0.000095 -0.003813 -0.030653 -0.002763 0.369518 -0.031511 8 H -0.000005 -0.003709 -0.031051 0.004198 0.378356 -0.028418 9 C -0.025689 0.203255 0.203255 -0.030240 -0.025689 -0.005067 10 Cl 0.002487 -0.047759 -0.049199 0.002359 -0.005100 0.001560 11 Cl -0.005100 -0.049199 -0.047759 -0.002787 0.002487 0.000289 12 H -0.032898 0.376008 -0.028440 0.002878 -0.005635 0.000035 13 H 0.369518 -0.030653 -0.003813 0.000768 0.000095 -0.000005 14 H 0.378356 -0.031051 -0.003709 0.003115 -0.000005 0.000001 15 H 0.373701 -0.031551 0.004412 0.000035 -0.000086 0.000002 7 8 9 10 11 12 1 C 0.000095 -0.000005 -0.025689 0.002487 -0.005100 -0.032898 2 C -0.003813 -0.003709 0.203255 -0.047759 -0.049199 0.376008 3 C -0.030653 -0.031051 0.203255 -0.049199 -0.047759 -0.028440 4 H -0.002763 0.004198 -0.030240 0.002359 -0.002787 0.002878 5 C 0.369518 0.378356 -0.025689 -0.005100 0.002487 -0.005635 6 H -0.031511 -0.028418 -0.005067 0.001560 0.000289 0.000035 7 H 0.565208 -0.028598 0.005314 0.000160 -0.000112 0.000768 8 H -0.028598 0.541828 -0.005993 0.005292 -0.000001 0.003115 9 C 0.005314 -0.005993 5.453814 0.236858 0.236858 -0.030240 10 Cl 0.000160 0.005292 0.236858 16.928569 -0.064687 -0.002787 11 Cl -0.000112 -0.000001 0.236858 -0.064687 16.928569 0.002359 12 H 0.000768 0.003115 -0.030240 -0.002787 0.002359 0.544148 13 H -0.000018 0.000013 0.005314 -0.000112 0.000160 -0.002763 14 H 0.000013 0.000003 -0.005993 -0.000001 0.005292 0.004198 15 H -0.000005 0.000001 -0.005067 0.000289 0.001560 -0.001879 13 14 15 1 C 0.369518 0.378356 0.373701 2 C -0.030653 -0.031051 -0.031551 3 C -0.003813 -0.003709 0.004412 4 H 0.000768 0.003115 0.000035 5 C 0.000095 -0.000005 -0.000086 6 H -0.000005 0.000001 0.000002 7 H -0.000018 0.000013 -0.000005 8 H 0.000013 0.000003 0.000001 9 C 0.005314 -0.005993 -0.005067 10 Cl -0.000112 -0.000001 0.000289 11 Cl 0.000160 0.005292 0.001560 12 H -0.002763 0.004198 -0.001879 13 H 0.565208 -0.028598 -0.031511 14 H -0.028598 0.541828 -0.028418 15 H -0.031511 -0.028418 0.554044 Mulliken charges: 1 1 C -0.451360 2 C -0.092336 3 C -0.092336 4 H 0.171133 5 C -0.451360 6 H 0.164474 7 H 0.156397 8 H 0.164968 9 C -0.210690 10 Cl -0.007930 11 Cl -0.007930 12 H 0.171133 13 H 0.156397 14 H 0.164968 15 H 0.164474 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034479 2 C 0.078797 3 C 0.078797 5 C 0.034479 9 C -0.210690 10 Cl -0.007930 11 Cl -0.007930 APT charges: 1 1 C 0.079381 2 C -0.011788 3 C -0.011788 4 H -0.010515 5 C 0.079381 6 H -0.020365 7 H -0.023971 8 H 0.006478 9 C 0.684069 10 Cl -0.361255 11 Cl -0.361255 12 H -0.010515 13 H -0.023971 14 H 0.006478 15 H -0.020365 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041524 2 C -0.022304 3 C -0.022304 5 C 0.041524 9 C 0.684069 10 Cl -0.361255 11 Cl -0.361255 Electronic spatial extent (au): = 1146.9419 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -2.6809 Tot= 2.6809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6515 YY= -54.8614 ZZ= -56.5414 XY= -0.3456 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6334 YY= 1.1567 ZZ= -0.5233 XY= -0.3456 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 4.9043 XYY= 0.0000 XXY= -0.0000 XXZ= 2.1723 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.9247 XYZ= 0.2973 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -528.8148 YYYY= -343.8838 ZZZZ= -598.7354 XXXY= 82.5968 XXXZ= -0.0000 YYYX= 77.7162 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -151.2729 XXZZ= -183.3568 YYZZ= -158.4420 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 26.6562 N-N= 4.472219422175D+02 E-N=-3.533022068233D+03 KE= 1.110920054497D+03 Symmetry A KE= 5.725348927067D+02 Symmetry B KE= 5.383851617899D+02 Exact polarizability: 75.122 -4.757 62.332 -0.000 0.000 74.349 Approx polarizability: 109.480 0.081 84.503 -0.000 0.000 102.505 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1218 -1.7695 -0.0066 -0.0051 -0.0047 0.8984 Low frequencies --- 143.0079 169.9502 170.6924 Diagonal vibrational polarizability: 6.1908860 0.9818334 3.9378648 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 B Frequencies -- 143.0079 169.9502 170.6922 Red. masses -- 3.6944 1.3381 1.2125 Frc consts -- 0.0445 0.0228 0.0208 IR Inten -- 0.0011 0.2312 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.14 -0.03 -0.01 -0.06 -0.08 0.02 0.03 -0.05 2 6 0.05 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.03 -0.00 3 6 -0.05 -0.00 0.01 0.00 0.00 0.00 -0.01 0.03 0.00 4 1 -0.09 0.08 0.05 0.01 0.00 -0.00 -0.00 0.01 0.00 5 6 -0.16 -0.14 -0.03 0.01 0.06 -0.08 0.02 0.03 0.05 6 1 -0.40 -0.22 -0.18 -0.14 -0.10 -0.41 0.24 0.19 0.37 7 1 -0.10 0.04 -0.05 0.16 0.43 -0.13 -0.15 -0.32 0.11 8 1 -0.09 -0.36 0.13 0.01 -0.09 0.23 -0.01 0.24 -0.27 9 6 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.03 -0.00 10 17 -0.00 0.15 0.01 -0.01 -0.02 0.03 -0.00 -0.03 -0.02 11 17 0.00 -0.15 0.01 0.01 0.02 0.03 -0.00 -0.03 0.02 12 1 0.09 -0.08 0.05 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 13 1 0.10 -0.04 -0.05 -0.16 -0.43 -0.13 -0.15 -0.32 -0.11 14 1 0.09 0.36 0.13 -0.01 0.09 0.23 -0.01 0.24 0.27 15 1 0.40 0.22 -0.18 0.14 0.10 -0.41 0.24 0.19 -0.37 4 5 6 B A B Frequencies -- 202.2082 223.0158 251.3008 Red. masses -- 2.6918 2.0064 3.1355 Frc consts -- 0.0648 0.0588 0.1167 IR Inten -- 0.4091 1.8934 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.16 -0.06 0.04 0.16 -0.14 -0.11 -0.01 2 6 -0.01 -0.10 -0.02 -0.01 0.01 -0.01 0.05 0.16 0.01 3 6 -0.01 -0.10 0.02 0.01 -0.01 -0.01 0.05 0.16 -0.01 4 1 -0.01 -0.16 0.13 0.03 -0.03 -0.04 -0.01 0.27 0.00 5 6 -0.02 -0.01 -0.16 0.06 -0.04 0.16 -0.14 -0.11 0.01 6 1 0.24 0.04 -0.07 -0.18 -0.10 0.03 -0.35 -0.05 0.14 7 1 -0.27 -0.13 -0.14 0.34 0.11 0.12 -0.23 -0.24 0.03 8 1 -0.03 0.15 -0.46 0.05 -0.17 0.49 -0.01 -0.30 -0.10 9 6 0.07 -0.05 -0.00 -0.00 0.00 -0.02 0.07 0.11 -0.00 10 17 0.00 0.05 0.09 0.02 -0.01 -0.07 0.04 -0.03 0.09 11 17 0.00 0.05 -0.09 -0.02 0.01 -0.07 0.04 -0.03 -0.09 12 1 -0.01 -0.16 -0.13 -0.03 0.03 -0.04 -0.01 0.27 -0.00 13 1 -0.27 -0.13 0.14 -0.34 -0.11 0.12 -0.23 -0.24 -0.03 14 1 -0.03 0.15 0.46 -0.05 0.17 0.49 -0.01 -0.30 0.10 15 1 0.24 0.04 0.07 0.18 0.10 0.03 -0.35 -0.05 -0.14 7 8 9 A B A Frequencies -- 284.7959 331.4055 456.1807 Red. masses -- 9.5265 3.5630 4.8035 Frc consts -- 0.4552 0.2306 0.5890 IR Inten -- 0.0815 1.5520 6.4969 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 -0.04 0.06 -0.12 0.11 -0.15 0.19 -0.10 2 6 0.01 -0.01 0.23 0.15 0.06 0.12 -0.15 0.03 -0.11 3 6 -0.01 0.01 0.23 0.15 0.06 -0.12 0.15 -0.03 -0.11 4 1 -0.02 0.03 0.25 0.12 0.22 -0.35 0.19 -0.15 -0.07 5 6 -0.07 0.10 -0.04 0.06 -0.12 -0.11 0.15 -0.19 -0.10 6 1 0.08 0.03 -0.19 -0.00 -0.06 0.01 -0.05 -0.16 -0.03 7 1 -0.29 0.26 -0.05 -0.08 -0.26 -0.09 0.13 -0.26 -0.09 8 1 -0.05 0.12 -0.18 0.14 -0.19 -0.29 0.23 -0.35 -0.10 9 6 0.00 0.00 0.22 -0.05 -0.09 0.00 -0.00 -0.00 -0.06 10 17 0.29 0.00 -0.10 -0.07 0.04 -0.08 0.12 -0.02 0.09 11 17 -0.29 -0.00 -0.10 -0.07 0.04 0.08 -0.12 0.02 0.09 12 1 0.02 -0.03 0.25 0.12 0.22 0.35 -0.19 0.15 -0.07 13 1 0.29 -0.26 -0.05 -0.08 -0.26 0.09 -0.13 0.26 -0.09 14 1 0.05 -0.12 -0.18 0.14 -0.19 0.29 -0.23 0.35 -0.10 15 1 -0.08 -0.03 -0.19 -0.00 -0.06 -0.01 0.05 0.16 -0.03 10 11 12 B A B Frequencies -- 502.2785 515.6398 787.4659 Red. masses -- 3.9135 3.9440 3.4204 Frc consts -- 0.5817 0.6178 1.2497 IR Inten -- 6.7794 5.3395 87.0319 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 -0.07 0.11 -0.04 -0.02 0.02 0.02 2 6 0.12 -0.00 -0.22 -0.15 0.05 0.21 -0.01 0.02 0.07 3 6 0.12 -0.00 0.22 0.15 -0.05 0.21 -0.01 0.02 -0.07 4 1 0.11 -0.06 0.36 0.18 -0.15 0.30 -0.05 -0.13 0.43 5 6 0.02 -0.02 -0.03 0.07 -0.11 -0.04 -0.02 0.02 -0.02 6 1 0.07 -0.11 -0.23 0.03 -0.17 -0.17 -0.13 0.11 0.18 7 1 -0.26 0.19 -0.04 -0.20 0.02 -0.04 0.26 -0.17 -0.00 8 1 0.11 -0.11 -0.19 0.20 -0.27 -0.20 -0.06 0.02 0.17 9 6 0.08 0.28 -0.00 0.00 0.00 0.11 0.41 -0.08 0.00 10 17 -0.06 -0.04 -0.05 -0.09 -0.02 -0.07 -0.06 0.00 -0.03 11 17 -0.06 -0.04 0.05 0.09 0.02 -0.07 -0.06 0.00 0.03 12 1 0.11 -0.06 -0.36 -0.18 0.15 0.30 -0.05 -0.13 -0.43 13 1 -0.26 0.19 0.04 0.20 -0.02 -0.04 0.26 -0.17 0.00 14 1 0.11 -0.11 0.19 -0.20 0.27 -0.20 -0.06 0.02 -0.17 15 1 0.07 -0.11 0.23 -0.03 0.17 -0.17 -0.13 0.11 -0.18 13 14 15 A B A Frequencies -- 804.5441 842.4230 976.1721 Red. masses -- 2.5140 3.8540 2.3175 Frc consts -- 0.9588 1.6115 1.3011 IR Inten -- 0.6904 5.0542 25.4070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 -0.01 0.09 -0.10 0.10 -0.04 0.07 -0.09 2 6 0.12 0.18 0.06 -0.12 -0.02 0.13 0.05 -0.08 -0.02 3 6 -0.12 -0.18 0.06 -0.12 -0.02 -0.13 -0.05 0.08 -0.02 4 1 -0.19 0.00 0.02 -0.15 -0.07 0.11 -0.16 0.23 0.14 5 6 0.04 -0.10 -0.01 0.09 -0.10 -0.10 0.04 -0.07 -0.09 6 1 0.47 -0.16 -0.16 0.14 -0.03 0.05 0.16 0.02 0.10 7 1 0.15 0.09 -0.04 0.46 -0.27 -0.11 0.45 -0.21 -0.09 8 1 -0.16 0.25 0.06 -0.02 0.03 0.12 -0.11 0.12 0.16 9 6 0.00 -0.00 -0.12 -0.05 0.37 0.00 -0.00 -0.00 0.26 10 17 0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.02 11 17 -0.01 -0.00 0.01 0.01 -0.01 -0.00 0.01 0.00 -0.02 12 1 0.19 -0.00 0.02 -0.15 -0.07 -0.11 0.16 -0.23 0.14 13 1 -0.15 -0.09 -0.04 0.46 -0.27 0.11 -0.45 0.21 -0.09 14 1 0.16 -0.25 0.06 -0.02 0.03 -0.12 0.11 -0.12 0.16 15 1 -0.47 0.16 -0.16 0.14 -0.03 -0.05 -0.16 -0.02 0.10 16 17 18 B A B Frequencies -- 977.8049 1035.0303 1114.8318 Red. masses -- 1.1844 1.2755 2.4445 Frc consts -- 0.6672 0.8051 1.7900 IR Inten -- 23.0758 1.6122 10.6700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.02 0.06 -0.02 -0.04 -0.06 0.08 -0.06 2 6 0.01 -0.01 -0.01 -0.05 0.02 0.00 0.04 -0.14 0.10 3 6 0.01 -0.01 0.01 0.05 -0.02 0.00 0.04 -0.14 -0.10 4 1 -0.13 0.39 -0.18 0.02 -0.21 0.54 0.13 -0.12 -0.54 5 6 -0.04 -0.05 0.02 -0.06 0.02 -0.04 -0.06 0.08 0.06 6 1 0.34 -0.10 -0.09 -0.08 0.11 0.14 -0.18 0.03 -0.02 7 1 0.08 0.14 -0.01 0.20 -0.11 -0.03 -0.24 0.07 0.06 8 1 -0.22 0.28 0.06 -0.14 0.10 0.16 0.03 -0.05 -0.07 9 6 0.07 0.01 0.00 0.00 -0.00 -0.09 0.12 0.16 -0.00 10 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 11 17 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 12 1 -0.13 0.39 0.18 -0.02 0.21 0.54 0.13 -0.12 0.54 13 1 0.08 0.14 0.01 -0.20 0.11 -0.03 -0.24 0.07 -0.06 14 1 -0.22 0.28 -0.06 0.14 -0.10 0.16 0.03 -0.05 0.07 15 1 0.34 -0.10 0.09 0.08 -0.11 0.14 -0.18 0.03 0.02 19 20 21 B A B Frequencies -- 1124.0624 1131.5698 1177.0617 Red. masses -- 1.8987 1.6394 1.8993 Frc consts -- 1.4135 1.2368 1.5504 IR Inten -- 8.3025 0.0252 16.2048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.09 -0.02 -0.06 -0.08 -0.08 -0.03 -0.04 2 6 0.11 -0.06 -0.07 0.04 0.07 0.10 0.11 0.02 0.12 3 6 0.11 -0.06 0.07 -0.04 -0.07 0.10 0.11 0.02 -0.12 4 1 0.08 0.07 -0.06 -0.03 0.11 -0.30 0.17 -0.34 0.39 5 6 -0.08 0.05 -0.09 0.02 0.06 -0.08 -0.08 -0.03 0.04 6 1 -0.17 0.22 0.28 -0.30 0.19 0.21 0.17 -0.07 -0.07 7 1 0.32 -0.24 -0.06 0.18 -0.31 -0.03 -0.03 0.18 0.01 8 1 -0.20 0.10 0.28 0.11 -0.20 0.12 -0.20 0.22 0.01 9 6 -0.08 0.02 0.00 -0.00 0.00 -0.04 -0.09 0.02 -0.00 10 17 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 17 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 0.08 0.07 0.06 0.03 -0.11 -0.30 0.17 -0.34 -0.39 13 1 0.32 -0.24 0.06 -0.18 0.31 -0.03 -0.03 0.18 -0.01 14 1 -0.20 0.10 -0.28 -0.11 0.20 0.12 -0.20 0.22 -0.01 15 1 -0.17 0.22 -0.28 0.30 -0.19 0.21 0.17 -0.07 0.07 22 23 24 A A B Frequencies -- 1196.1643 1251.9798 1362.9836 Red. masses -- 1.7786 1.6072 1.3196 Frc consts -- 1.4993 1.4843 1.4443 IR Inten -- 0.3561 12.8168 1.4541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.01 -0.04 0.01 0.00 0.03 0.04 -0.02 2 6 0.15 -0.00 -0.04 -0.02 -0.09 0.05 0.04 -0.08 0.06 3 6 -0.15 0.00 -0.04 0.02 0.09 0.05 0.04 -0.08 -0.06 4 1 -0.15 -0.24 0.41 -0.24 0.59 0.24 -0.30 0.44 0.37 5 6 0.09 0.03 0.01 0.04 -0.01 0.00 0.03 0.04 0.02 6 1 -0.17 -0.01 -0.07 0.03 -0.01 -0.01 -0.19 0.02 -0.01 7 1 -0.13 -0.07 0.03 -0.03 0.03 0.01 -0.16 -0.01 0.04 8 1 0.27 -0.24 -0.16 0.08 -0.05 -0.04 0.06 -0.01 -0.02 9 6 -0.00 0.00 0.02 -0.00 -0.00 -0.16 -0.04 0.01 0.00 10 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 17 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.15 0.24 0.41 0.24 -0.59 0.24 -0.30 0.44 -0.37 13 1 0.13 0.07 0.03 0.03 -0.03 0.01 -0.16 -0.01 -0.04 14 1 -0.27 0.24 -0.16 -0.08 0.05 -0.04 0.06 -0.01 0.02 15 1 0.17 0.01 -0.07 -0.03 0.01 -0.01 -0.19 0.02 0.01 25 26 27 B A A Frequencies -- 1443.1773 1444.2297 1462.1225 Red. masses -- 1.2436 1.2353 2.4484 Frc consts -- 1.5261 1.5181 3.0839 IR Inten -- 2.2838 0.0002 0.6398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.04 0.08 -0.05 0.04 -0.01 -0.06 0.04 2 6 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.09 0.18 -0.10 3 6 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.09 -0.18 -0.10 4 1 -0.03 0.06 0.05 0.01 0.01 0.01 -0.28 0.46 0.18 5 6 -0.07 0.06 0.04 -0.08 0.05 0.04 0.01 0.06 0.04 6 1 0.29 -0.08 -0.25 0.32 -0.08 -0.24 -0.17 -0.04 -0.14 7 1 0.33 -0.25 0.04 0.35 -0.21 0.04 -0.19 -0.13 0.07 8 1 0.18 -0.31 -0.18 0.17 -0.30 -0.20 0.01 0.04 0.03 9 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.13 10 17 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 17 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 1 -0.03 0.06 -0.05 -0.01 -0.01 0.01 0.28 -0.46 0.18 13 1 0.33 -0.25 -0.04 -0.35 0.21 0.04 0.19 0.13 0.07 14 1 0.18 -0.31 0.18 -0.17 0.30 -0.20 -0.01 -0.04 0.03 15 1 0.29 -0.08 0.25 -0.32 0.08 -0.24 0.17 0.04 -0.14 28 29 30 B A B Frequencies -- 1520.6011 1520.9799 1526.6995 Red. masses -- 1.0430 1.0459 1.0432 Frc consts -- 1.4209 1.4256 1.4327 IR Inten -- 2.9697 8.5250 11.1269 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.00 -0.02 -0.03 -0.03 -0.01 0.02 2 6 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.00 -0.01 0.01 3 6 0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00 -0.01 -0.01 4 1 0.01 -0.02 0.00 0.01 -0.02 0.01 -0.04 0.04 0.03 5 6 0.01 0.03 -0.03 -0.00 0.02 -0.03 -0.03 -0.01 -0.02 6 1 0.27 -0.02 -0.10 0.33 0.02 -0.02 0.26 0.18 0.37 7 1 -0.36 -0.24 0.04 -0.34 -0.16 0.02 -0.01 0.36 -0.06 8 1 -0.03 -0.14 0.46 0.00 -0.21 0.45 0.14 -0.32 0.03 9 6 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 17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 0.01 -0.02 -0.00 -0.01 0.02 0.01 -0.04 0.04 -0.03 13 1 -0.36 -0.24 -0.04 0.34 0.16 0.02 -0.01 0.36 0.06 14 1 -0.03 -0.14 -0.46 -0.00 0.21 0.45 0.14 -0.32 -0.03 15 1 0.27 -0.02 0.10 -0.33 -0.02 -0.02 0.26 0.18 -0.37 31 32 33 A B A Frequencies -- 1528.8476 3054.6155 3055.4421 Red. masses -- 1.0817 1.0366 1.0365 Frc consts -- 1.4897 5.6986 5.7014 IR Inten -- 3.1032 39.2561 14.3742 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.02 -0.03 0.02 -0.02 0.03 -0.02 2 6 -0.00 0.04 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.04 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 4 1 -0.06 0.06 0.04 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 5 6 -0.03 -0.01 -0.01 0.02 -0.03 -0.02 0.02 -0.03 -0.02 6 1 0.17 0.19 0.39 0.00 0.39 -0.19 0.00 0.39 -0.19 7 1 0.04 0.41 -0.06 0.03 0.05 0.46 0.03 0.05 0.45 8 1 0.13 -0.27 -0.06 -0.27 -0.15 -0.07 -0.27 -0.15 -0.07 9 6 0.00 -0.00 0.02 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 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 1 0.06 -0.06 0.04 -0.00 -0.00 0.00 0.02 0.01 -0.00 13 1 -0.04 -0.41 -0.06 0.03 0.05 -0.46 -0.03 -0.05 0.45 14 1 -0.13 0.27 -0.06 -0.27 -0.15 0.07 0.27 0.15 -0.07 15 1 -0.17 -0.19 0.39 0.00 0.39 0.19 -0.00 -0.39 -0.19 34 35 36 B A A Frequencies -- 3115.2115 3115.5666 3136.1569 Red. masses -- 1.1026 1.1026 1.0957 Frc consts -- 6.3046 6.3058 6.3493 IR Inten -- 9.2435 29.7063 1.4555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.06 0.00 -0.03 -0.06 0.04 0.03 -0.01 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.01 0.01 4 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.38 -0.17 -0.09 5 6 -0.01 0.03 -0.06 -0.00 0.03 -0.06 -0.04 -0.03 -0.01 6 1 -0.00 -0.45 0.21 -0.00 -0.45 0.21 -0.01 0.16 -0.09 7 1 0.03 0.07 0.49 0.03 0.07 0.49 0.00 0.01 0.15 8 1 0.04 0.03 -0.00 0.03 0.02 -0.01 0.44 0.23 0.11 9 6 -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 17 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.38 0.17 -0.09 13 1 0.03 0.07 -0.49 -0.03 -0.07 0.49 -0.00 -0.01 0.15 14 1 0.04 0.03 0.00 -0.03 -0.02 -0.01 -0.44 -0.23 0.11 15 1 -0.00 -0.45 -0.21 0.00 0.45 0.21 0.01 -0.16 -0.09 37 38 39 B A B Frequencies -- 3136.3413 3149.3096 3157.8491 Red. masses -- 1.0976 1.0942 1.0893 Frc consts -- 6.3614 6.3942 6.3999 IR Inten -- 10.5118 1.5227 22.3673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.01 0.03 0.03 -0.01 -0.02 -0.02 0.01 2 6 0.02 0.01 -0.01 0.04 0.02 -0.01 -0.05 -0.02 0.01 3 6 0.02 0.01 0.01 -0.04 -0.02 -0.01 -0.05 -0.02 -0.01 4 1 -0.29 -0.13 -0.07 0.50 0.23 0.11 0.56 0.26 0.12 5 6 -0.04 -0.04 -0.01 -0.03 -0.03 -0.01 -0.02 -0.02 -0.01 6 1 -0.01 0.19 -0.10 -0.01 0.13 -0.07 -0.00 0.09 -0.05 7 1 0.00 0.01 0.16 0.00 0.01 0.13 0.00 0.01 0.10 8 1 0.49 0.26 0.12 0.32 0.17 0.08 0.25 0.13 0.06 9 6 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 17 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 1 -0.29 -0.13 0.07 -0.50 -0.23 0.11 0.56 0.26 -0.12 13 1 0.00 0.01 -0.16 -0.00 -0.01 0.13 0.00 0.01 -0.10 14 1 0.49 0.26 -0.12 -0.32 -0.17 0.08 0.25 0.13 -0.06 15 1 -0.01 0.19 0.10 0.01 -0.13 -0.07 -0.00 0.09 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 17 and mass 34.96885 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 138.00031 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1037.358956 1072.872743 1567.805603 X 0.921485 -0.000000 0.388413 Y -0.388413 0.000000 0.921485 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08349 0.08073 0.05525 Rotational constants (GHZ): 1.73975 1.68216 1.15113 Zero-point vibrational energy 313419.9 (Joules/Mol) 74.90916 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 205.76 244.52 245.59 290.93 320.87 (Kelvin) 361.57 409.76 476.82 656.34 722.67 741.89 1132.99 1157.56 1212.06 1404.49 1406.84 1489.18 1603.99 1617.28 1628.08 1693.53 1721.01 1801.32 1961.03 2076.41 2077.92 2103.67 2187.81 2188.35 2196.58 2199.67 4394.91 4396.10 4482.09 4482.61 4512.23 4512.50 4531.15 4543.44 Zero-point correction= 0.119375 (Hartree/Particle) Thermal correction to Energy= 0.127665 Thermal correction to Enthalpy= 0.128609 Thermal correction to Gibbs Free Energy= 0.086924 Sum of electronic and zero-point Energies= -1115.592823 Sum of electronic and thermal Energies= -1115.584534 Sum of electronic and thermal Enthalpies= -1115.583590 Sum of electronic and thermal Free Energies= -1115.625274 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.111 29.247 87.732 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.678 Rotational 0.889 2.981 27.569 Vibrational 78.333 23.285 19.485 Vibration 1 0.616 1.910 2.763 Vibration 2 0.625 1.879 2.436 Vibration 3 0.626 1.879 2.428 Vibration 4 0.639 1.837 2.113 Vibration 5 0.649 1.806 1.934 Vibration 6 0.663 1.761 1.721 Vibration 7 0.683 1.702 1.505 Vibration 8 0.714 1.613 1.253 Vibration 9 0.814 1.347 0.777 Vibration 10 0.858 1.245 0.652 Vibration 11 0.871 1.215 0.620 Q Log10(Q) Ln(Q) Total Bot 0.104127D-39 -39.982435 -92.062960 Total V=0 0.844039D+15 14.926363 34.369220 Vib (Bot) 0.691179D-53 -53.160410 -122.406367 Vib (Bot) 1 0.142068D+01 0.152497 0.351138 Vib (Bot) 2 0.118581D+01 0.074016 0.170428 Vib (Bot) 3 0.118037D+01 0.072019 0.165829 Vib (Bot) 4 0.985252D+00 -0.006453 -0.014858 Vib (Bot) 5 0.885821D+00 -0.052654 -0.121241 Vib (Bot) 6 0.776165D+00 -0.110046 -0.253390 Vib (Bot) 7 0.673366D+00 -0.171749 -0.395466 Vib (Bot) 8 0.563311D+00 -0.249252 -0.573924 Vib (Bot) 9 0.374027D+00 -0.427097 -0.983427 Vib (Bot) 10 0.326552D+00 -0.486047 -1.119165 Vib (Bot) 11 0.314285D+00 -0.502676 -1.157455 Vib (V=0) 0.560258D+02 1.748388 4.025813 Vib (V=0) 1 0.200610D+01 0.302353 0.696193 Vib (V=0) 2 0.178691D+01 0.252104 0.580491 Vib (V=0) 3 0.178190D+01 0.250884 0.577682 Vib (V=0) 4 0.160486D+01 0.205438 0.473038 Vib (V=0) 5 0.151719D+01 0.181040 0.416861 Vib (V=0) 6 0.142327D+01 0.153288 0.352959 Vib (V=0) 7 0.133870D+01 0.126684 0.291701 Vib (V=0) 8 0.125321D+01 0.098022 0.225705 Vib (V=0) 9 0.112442D+01 0.050927 0.117264 Vib (V=0) 10 0.109719D+01 0.040282 0.092753 Vib (V=0) 11 0.109057D+01 0.037654 0.086702 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637197D+08 7.804274 17.970005 Rotational 0.236429D+06 5.373700 12.373402 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003652 -0.000003066 0.000009685 2 6 0.000005937 -0.000002430 -0.000035525 3 6 -0.000002401 0.000022183 0.000028379 4 1 -0.000002992 -0.000004936 -0.000003844 5 6 0.000001428 -0.000009357 -0.000005190 6 1 0.000000031 0.000002103 -0.000000835 7 1 0.000000434 0.000002528 -0.000000564 8 1 -0.000001064 0.000001549 0.000000418 9 6 0.000000844 0.000004716 -0.000001706 10 17 -0.000005948 -0.000004282 0.000011068 11 17 0.000003069 -0.000011800 -0.000005249 12 1 0.000001736 -0.000002082 0.000006384 13 1 0.000000431 0.000002305 -0.000001184 14 1 0.000001435 0.000000527 -0.000001169 15 1 0.000000711 0.000002043 -0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035525 RMS 0.000008622 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013179 RMS 0.000003791 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 --- 0.00146 0.00149 0.01684 0.01961 0.02166 Eigenvalues --- 0.02807 0.03037 0.04629 0.04687 0.04736 Eigenvalues --- 0.04753 0.05952 0.06400 0.06589 0.10687 Eigenvalues --- 0.11335 0.12671 0.12837 0.13115 0.14910 Eigenvalues --- 0.15188 0.15608 0.15874 0.16896 0.21580 Eigenvalues --- 0.23867 0.24081 0.24457 0.27677 0.31551 Eigenvalues --- 0.31623 0.33690 0.33711 0.34165 0.34202 Eigenvalues --- 0.34974 0.35022 0.35176 0.35212 Angle between quadratic step and forces= 69.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011200 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.48D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85984 -0.00001 0.00000 -0.00004 -0.00004 2.85980 R2 2.07142 0.00000 0.00000 0.00001 0.00001 2.07143 R3 2.06615 0.00000 0.00000 0.00000 0.00000 2.06616 R4 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 R5 2.88628 0.00001 0.00000 0.00002 0.00002 2.88630 R6 2.84450 0.00001 0.00000 0.00002 0.00002 2.84452 R7 2.05904 0.00000 0.00000 0.00001 0.00001 2.05904 R8 2.05904 0.00000 0.00000 0.00001 0.00001 2.05904 R9 2.85984 -0.00001 0.00000 -0.00004 -0.00004 2.85980 R10 2.84450 0.00001 0.00000 0.00002 0.00002 2.84452 R11 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 R12 2.07142 0.00000 0.00000 0.00001 0.00001 2.07143 R13 2.06615 0.00000 0.00000 0.00000 0.00000 2.06616 R14 3.37647 0.00001 0.00000 0.00006 0.00006 3.37653 R15 3.37647 0.00001 0.00000 0.00006 0.00006 3.37653 A1 1.91935 -0.00000 0.00000 -0.00001 -0.00001 1.91934 A2 1.94977 0.00000 0.00000 0.00002 0.00002 1.94978 A3 1.93658 0.00000 0.00000 0.00001 0.00001 1.93659 A4 1.88717 -0.00000 0.00000 -0.00001 -0.00001 1.88716 A5 1.88498 -0.00000 0.00000 -0.00002 -0.00002 1.88497 A6 1.88399 -0.00000 0.00000 0.00001 0.00001 1.88400 A7 2.13828 0.00001 0.00000 0.00007 0.00007 2.13836 A8 2.14957 0.00000 0.00000 0.00009 0.00009 2.14966 A9 1.99280 0.00000 0.00000 0.00002 0.00002 1.99282 A10 1.99424 -0.00001 0.00000 -0.00009 -0.00009 1.99414 A11 1.96232 -0.00000 0.00000 -0.00011 -0.00011 1.96221 A12 1.99424 -0.00001 0.00000 -0.00009 -0.00009 1.99414 A13 2.13828 0.00001 0.00000 0.00007 0.00007 2.13836 A14 1.99280 0.00000 0.00000 0.00002 0.00002 1.99282 A15 1.96232 -0.00000 0.00000 -0.00011 -0.00011 1.96221 A16 2.14957 0.00000 0.00000 0.00009 0.00009 2.14966 A17 1.93658 0.00000 0.00000 0.00001 0.00001 1.93659 A18 1.91935 -0.00000 0.00000 -0.00001 -0.00001 1.91934 A19 1.94977 0.00000 0.00000 0.00002 0.00002 1.94978 A20 1.88498 -0.00000 0.00000 -0.00002 -0.00002 1.88497 A21 1.88399 -0.00000 0.00000 0.00001 0.00001 1.88400 A22 1.88717 -0.00000 0.00000 -0.00001 -0.00001 1.88716 A23 2.06620 0.00001 0.00000 0.00001 0.00001 2.06621 A24 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A25 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A26 2.06620 0.00001 0.00000 0.00001 0.00001 2.06621 A27 1.94271 -0.00000 0.00000 -0.00001 -0.00001 1.94269 D1 -1.50121 0.00000 0.00000 0.00021 0.00021 -1.50100 D2 -2.76502 -0.00000 0.00000 0.00014 0.00014 -2.76488 D3 1.03157 -0.00000 0.00000 0.00018 0.00018 1.03175 D4 0.59435 0.00000 0.00000 0.00021 0.00021 0.59456 D5 -0.66945 -0.00000 0.00000 0.00013 0.00013 -0.66932 D6 3.12713 -0.00000 0.00000 0.00017 0.00017 3.12731 D7 2.69760 0.00000 0.00000 0.00024 0.00024 2.69783 D8 1.43379 -0.00000 0.00000 0.00016 0.00016 1.43395 D9 -1.05281 0.00000 0.00000 0.00020 0.00020 -1.05260 D10 -0.16486 -0.00000 0.00000 -0.00017 -0.00017 -0.16504 D11 2.36747 -0.00000 0.00000 -0.00017 -0.00017 2.36730 D12 -2.69720 -0.00000 0.00000 -0.00017 -0.00017 -2.69737 D13 -0.16486 -0.00000 0.00000 -0.00017 -0.00017 -0.16504 D14 -2.41938 0.00000 0.00000 0.00005 0.00005 -2.41932 D15 0.05486 -0.00000 0.00000 0.00004 0.00004 0.05490 D16 0.07720 0.00000 0.00000 0.00005 0.00005 0.07726 D17 2.55144 -0.00000 0.00000 0.00004 0.00004 2.55148 D18 2.69760 0.00000 0.00000 0.00024 0.00024 2.69783 D19 -1.50121 0.00000 0.00000 0.00021 0.00021 -1.50100 D20 0.59435 0.00000 0.00000 0.00021 0.00021 0.59456 D21 -1.05281 0.00000 0.00000 0.00020 0.00020 -1.05260 D22 1.03157 -0.00000 0.00000 0.00018 0.00018 1.03175 D23 3.12713 -0.00000 0.00000 0.00017 0.00017 3.12731 D24 1.43379 -0.00000 0.00000 0.00016 0.00016 1.43395 D25 -2.76502 -0.00000 0.00000 0.00014 0.00014 -2.76488 D26 -0.66945 -0.00000 0.00000 0.00013 0.00013 -0.66932 D27 2.55144 -0.00000 0.00000 0.00004 0.00004 2.55148 D28 0.07720 0.00000 0.00000 0.00005 0.00005 0.07726 D29 0.05486 -0.00000 0.00000 0.00004 0.00004 0.05490 D30 -2.41938 0.00000 0.00000 0.00005 0.00005 -2.41932 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-5.242984D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5134 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5274 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5052 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0896 -DE/DX = 0.0 ! ! R9 R(3,5) 1.5134 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5052 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0959 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0934 -DE/DX = 0.0 ! ! R14 R(9,10) 1.7868 -DE/DX = 0.0 ! ! R15 R(9,11) 1.7868 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.9704 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.7133 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.9581 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.1268 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.0016 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.9444 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.5146 -DE/DX = 0.0 ! ! A8 A(1,2,9) 123.1615 -DE/DX = 0.0 ! ! A9 A(1,2,12) 114.1791 -DE/DX = 0.0 ! ! A10 A(3,2,12) 114.2613 -DE/DX = 0.0 ! ! A11 A(9,2,12) 112.4328 -DE/DX = 0.0 ! ! A12 A(2,3,4) 114.2613 -DE/DX = 0.0 ! ! A13 A(2,3,5) 122.5146 -DE/DX = 0.0 ! ! A14 A(4,3,5) 114.1791 -DE/DX = 0.0 ! ! A15 A(4,3,9) 112.4328 -DE/DX = 0.0 ! ! A16 A(5,3,9) 123.1615 -DE/DX = 0.0 ! ! A17 A(3,5,6) 110.9581 -DE/DX = 0.0 ! ! A18 A(3,5,7) 109.9704 -DE/DX = 0.0 ! ! A19 A(3,5,8) 111.7133 -DE/DX = 0.0 ! ! A20 A(6,5,7) 108.0016 -DE/DX = 0.0 ! ! A21 A(6,5,8) 107.9444 -DE/DX = 0.0 ! ! A22 A(7,5,8) 108.1268 -DE/DX = 0.0 ! ! A23 A(2,9,10) 118.3844 -DE/DX = 0.0 ! ! A24 A(2,9,11) 119.8002 -DE/DX = 0.0 ! ! A25 A(3,9,10) 119.8002 -DE/DX = 0.0 ! ! A26 A(3,9,11) 118.3844 -DE/DX = 0.0 ! ! A27 A(10,9,11) 111.3089 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -86.0132 -DE/DX = 0.0 ! ! D2 D(13,1,2,9) -158.4238 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 59.1045 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 34.0538 -DE/DX = 0.0 ! ! D5 D(14,1,2,9) -38.3568 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 179.1716 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 154.5609 -DE/DX = 0.0 ! ! D8 D(15,1,2,9) 82.1503 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -60.3213 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -9.446 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 135.6459 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) -154.538 -DE/DX = 0.0 ! ! D13 D(12,2,3,5) -9.446 -DE/DX = 0.0 ! ! D14 D(1,2,9,10) -138.6201 -DE/DX = 0.0 ! ! D15 D(1,2,9,11) 3.1431 -DE/DX = 0.0 ! ! D16 D(12,2,9,10) 4.4235 -DE/DX = 0.0 ! ! D17 D(12,2,9,11) 146.1867 -DE/DX = 0.0 ! ! D18 D(2,3,5,6) 154.5609 -DE/DX = 0.0 ! ! D19 D(2,3,5,7) -86.0132 -DE/DX = 0.0 ! ! D20 D(2,3,5,8) 34.0538 -DE/DX = 0.0 ! ! D21 D(4,3,5,6) -60.3213 -DE/DX = 0.0 ! ! D22 D(4,3,5,7) 59.1045 -DE/DX = 0.0 ! ! D23 D(4,3,5,8) 179.1716 -DE/DX = 0.0 ! ! D24 D(9,3,5,6) 82.1503 -DE/DX = 0.0 ! ! D25 D(9,3,5,7) -158.4238 -DE/DX = 0.0 ! ! D26 D(9,3,5,8) -38.3568 -DE/DX = 0.0 ! ! D27 D(4,3,9,10) 146.1867 -DE/DX = 0.0 ! ! D28 D(4,3,9,11) 4.4235 -DE/DX = 0.0 ! ! D29 D(5,3,9,10) 3.1431 -DE/DX = 0.0 ! ! D30 D(5,3,9,11) -138.6201 -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 0.105475D+01 0.268090D+01 0.894253D+01 x 0.175078D+00 0.445005D+00 0.148438D+01 y 0.978066D+00 0.248599D+01 0.829239D+01 z -0.353877D+00 -0.899466D+00 -0.300030D+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 0.706010D+02 0.104620D+02 0.116405D+02 aniso 0.149050D+02 0.220869D+01 0.245750D+01 xx 0.616278D+02 0.913230D+01 0.101611D+02 yx 0.107222D+01 0.158887D+00 0.176785D+00 yy 0.745409D+02 0.110458D+02 0.122901D+02 zx -0.333018D+01 -0.493482D+00 -0.549073D+00 zy 0.106118D+01 0.157250D+00 0.174964D+00 zz 0.756342D+02 0.112078D+02 0.124704D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.09416825 0.07045832 0.08705957 6 0.49839675 -2.57508728 -0.82323631 6 3.17608249 -3.65240831 -0.82323631 1 4.64443614 -2.26949909 -0.40955370 6 3.76864750 -6.29795392 0.08705957 1 5.49579431 -7.01732886 -0.80076473 1 4.05782993 -6.29218344 2.13818303 1 2.23595103 -7.61531914 -0.34232545 6 1.83723962 -3.11374780 -3.27446938 17 0.73037385 -5.67237952 -5.17941740 17 2.94410539 -0.55511608 -5.17941740 1 -0.96995690 -3.95799650 -0.40955370 1 -0.38335069 0.06468785 2.13818303 1 1.43852821 1.38782355 -0.34232545 1 -1.82131507 0.78983327 -0.80076473 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.105475D+01 0.268090D+01 0.894253D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.105475D+01 0.268090D+01 0.894253D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.706010D+02 0.104620D+02 0.116405D+02 aniso 0.149050D+02 0.220869D+01 0.245750D+01 xx 0.608199D+02 0.901257D+01 0.100278D+02 yx 0.997239D+00 0.147776D+00 0.164423D+00 yy 0.766342D+02 0.113560D+02 0.126353D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.743489D+02 0.110174D+02 0.122585D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C5H8Cl2\BESSELMAN\03-Jul-202 1\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C5H8Cl2 cichlorocarbene trans-2-butene adduct R,R\\0,1\C,-0.03685 91953,0.0351852073,-0.0583026986\C,0.0289330807,0.0509404574,1.4535464 234\C,1.3509642152,0.0906619514,2.217396863\H,2.2326334233,-0.05652109 88,1.5943279279\C,1.5766744978,0.9997903293,3.4060116366\H,2.349925498 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Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 7 minutes 17.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 37.1 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 3 07:30:25 2021.