Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/113420/Gau-24552.inp" -scrdir="/scratch/webmo-13362/113420/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24553. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------- #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity ----------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------- 8. 2-chloro-2-butanol --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 C 2 B9 1 A8 3 D7 0 H 10 B10 2 A9 1 D8 0 H 10 B11 2 A10 1 D9 0 H 10 B12 2 A11 1 D10 0 Cl 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.09 B11 1.09 B12 1.09 B13 1.5 B14 1.09 B15 1.09 B16 1.09 A1 109.47127 A2 109.47126 A3 109.47122 A4 109.47121 A5 109.4712 A6 109.47121 A7 109.47121 A8 109.47123 A9 109.47123 A10 109.47119 A11 109.47125 A12 109.47118 A13 109.47122 A14 109.47116 A15 109.47124 D1 179.99996 D2 -179.99999 D3 -59.99995 D4 60. D5 -59.99998 D6 59.99998 D7 -120.00001 D8 -179.99995 D9 -60.00002 D10 60.00001 D11 119.99999 D12 -59.99998 D13 59.99997 D14 179.99999 15 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.09 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.54 estimate D2E/DX2 ! ! R7 R(2,14) 1.5 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.09 estimate D2E/DX2 ! ! R10 R(3,9) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! R14 R(10,11) 1.09 estimate D2E/DX2 ! ! R15 R(10,12) 1.09 estimate D2E/DX2 ! ! R16 R(10,13) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A12 A(10,2,14) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4713 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A25 A(2,10,11) 109.4712 estimate D2E/DX2 ! ! A26 A(2,10,12) 109.4712 estimate D2E/DX2 ! ! A27 A(2,10,13) 109.4712 estimate D2E/DX2 ! ! A28 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A29 A(11,10,13) 109.4713 estimate D2E/DX2 ! ! A30 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(15,1,2,10) -180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(16,1,2,10) -60.0 estimate D2E/DX2 ! ! D6 D(16,1,2,14) 180.0 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(17,1,2,10) 60.0 estimate D2E/DX2 ! ! D9 D(17,1,2,14) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,2,3,4) -60.0 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,2,3,9) 180.0 estimate D2E/DX2 ! ! D16 D(14,2,3,4) 60.0 estimate D2E/DX2 ! ! D17 D(14,2,3,8) -180.0 estimate D2E/DX2 ! ! D18 D(14,2,3,9) -60.0 estimate D2E/DX2 ! ! D19 D(1,2,10,11) -180.0 estimate D2E/DX2 ! ! D20 D(1,2,10,12) -60.0 estimate D2E/DX2 ! ! D21 D(1,2,10,13) 60.0 estimate D2E/DX2 ! ! D22 D(3,2,10,11) 60.0 estimate D2E/DX2 ! ! D23 D(3,2,10,12) 180.0 estimate D2E/DX2 ! ! D24 D(3,2,10,13) -60.0 estimate D2E/DX2 ! ! D25 D(14,2,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,2,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,2,10,13) -180.0 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D29 D(2,3,4,6) -59.9999 estimate D2E/DX2 ! ! D30 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D31 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D32 D(8,3,4,6) -180.0 estimate D2E/DX2 ! ! D33 D(8,3,4,7) -60.0 estimate D2E/DX2 ! ! D34 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D35 D(9,3,4,6) 60.0 estimate D2E/DX2 ! ! D36 D(9,3,4,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000001 3.593333 5 1 0 2.479588 0.000001 3.956667 6 1 0 0.938095 0.889982 3.956666 7 1 0 0.938095 -0.889980 3.956667 8 1 0 1.965757 -0.889981 1.690000 9 1 0 1.965757 0.889981 1.689999 10 6 0 -0.725963 -1.257404 2.053333 11 1 0 -0.725964 -1.257404 3.143333 12 1 0 -1.753625 -1.257404 1.690000 13 1 0 -0.212132 -2.147385 1.690000 14 17 0 -0.707107 1.224745 2.040000 15 1 0 0.513831 0.889981 -0.363333 16 1 0 0.513832 -0.889981 -0.363333 17 1 0 -1.027662 0.000000 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514810 1.540000 0.000000 5 H 4.669429 3.462461 2.163046 1.090000 0.000000 6 H 4.162607 2.740869 2.163045 1.089999 1.779963 7 H 4.162608 2.740870 2.163046 1.090000 1.779963 8 H 2.740869 2.163045 1.090000 2.163046 2.488748 9 H 2.740870 2.163046 1.090000 2.163046 2.488748 10 C 2.514809 1.540000 2.514809 2.948876 3.934375 11 H 3.462461 2.163046 2.740870 2.554755 3.538098 12 H 2.740870 2.163046 3.462461 3.934375 4.963763 13 H 2.740869 2.163045 2.740869 3.317082 4.122427 14 Cl 2.482257 1.500000 2.482257 2.928185 3.915180 15 H 1.090000 2.163046 2.740870 4.162607 4.828940 16 H 1.090000 2.163046 2.740870 4.162607 4.828941 17 H 1.090000 2.163046 3.462461 4.669429 5.564459 6 7 8 9 10 6 H 0.000000 7 H 1.779962 0.000000 8 H 3.059760 2.488749 0.000000 9 H 2.488748 3.059761 1.779962 0.000000 10 C 3.317082 2.554754 2.740870 3.462461 0.000000 11 H 2.835818 1.888280 3.080996 3.737487 1.090000 12 H 4.122426 3.538098 3.737486 4.294773 1.090000 13 H 3.960605 2.835819 2.514810 3.737486 1.089999 14 Cl 2.548011 3.294293 3.426188 2.716389 2.482257 15 H 4.340783 4.691553 3.080995 2.514809 3.462461 16 H 4.691552 4.340784 2.514809 3.080995 2.740870 17 H 4.828940 4.828941 3.737486 3.737486 2.740869 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 1.779963 1.779962 0.000000 14 Cl 2.716388 2.716389 3.426188 0.000000 15 H 4.294772 3.737486 3.737485 2.716389 0.000000 16 H 3.737486 3.080996 2.514809 3.426189 1.779963 17 H 3.737486 2.514809 3.080995 2.716389 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573300 -0.829198 -0.722474 2 6 0 -0.350539 -0.222259 -0.009676 3 6 0 0.931188 -0.606985 -0.771753 4 6 0 2.153949 -0.000046 -0.058955 5 1 0 3.061146 -0.272352 -0.598348 6 1 0 2.058131 1.085445 -0.033887 7 1 0 2.208031 -0.383643 0.959882 8 1 0 1.027006 -1.692476 -0.796822 9 1 0 0.877106 -0.223387 -1.790590 10 6 0 -0.274130 -0.764223 1.429781 11 1 0 0.591331 -0.334635 1.934294 12 1 0 -1.181326 -0.491916 1.969173 13 1 0 -0.178312 -1.849713 1.404713 14 17 0 -0.482398 1.271536 0.024822 15 1 0 -1.627381 -0.445600 -1.741311 16 1 0 -1.477482 -1.914689 -0.747543 17 1 0 -2.480496 -0.556891 -0.183081 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4949929 2.5731167 2.2159959 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9686675908 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.35D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -655.251837211 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.9988 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 10 NFV= 0 NROrb= 226 NOA= 19 NOB= 19 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.82910405D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 11 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 12 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 13 to 13 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 14 to 14 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 15 to 15 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 16 to 16 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 17 to 17 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 18 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 19 to 19 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 20 to 20 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 21 to 21 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 22 to 22 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 23 to 23 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 24 to 24 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 25 to 25 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 26 to 26 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 27 to 27 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 28 to 28 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 29 to 29 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4182234501D-01 E2= -0.1168609129D+00 alpha-beta T2 = 0.2421691776D+00 E2= -0.7344713947D+00 beta-beta T2 = 0.4182234501D-01 E2= -0.1168609129D+00 ANorm= 0.1151439911D+01 E2 = -0.9681932205D+00 EUMP2 = -0.65622003043129D+03 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.54D-03 Max=2.37D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.20D-04 Max=5.96D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.98D-04 Max=1.77D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.84D-05 Max=5.99D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.72D-05 Max=1.24D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.94D-06 Max=4.33D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.44D-07 Max=8.35D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.61D-07 Max=1.93D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.12D-08 Max=6.00D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.66D-08 Max=1.41D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.73D-09 Max=2.81D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-09 Max=1.23D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.96D-10 Max=3.37D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.98D-11 Max=7.90D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -104.80621 -11.26717 -11.22398 -11.21828 -11.21816 Alpha occ. eigenvalues -- -11.21002 -10.54330 -8.01270 -8.00801 -8.00797 Alpha occ. eigenvalues -- -1.25281 -1.03856 -0.99278 -0.94842 -0.86156 Alpha occ. eigenvalues -- -0.74756 -0.65392 -0.64423 -0.61882 -0.60378 Alpha occ. eigenvalues -- -0.56063 -0.54346 -0.52904 -0.52237 -0.49706 Alpha occ. eigenvalues -- -0.48777 -0.47982 -0.40027 -0.39879 Alpha virt. eigenvalues -- 0.06973 0.07941 0.08395 0.08786 0.10758 Alpha virt. eigenvalues -- 0.11131 0.11493 0.12242 0.12454 0.13756 Alpha virt. eigenvalues -- 0.14469 0.15389 0.15849 0.16830 0.17278 Alpha virt. eigenvalues -- 0.17709 0.20090 0.20760 0.23080 0.23945 Alpha virt. eigenvalues -- 0.25422 0.26833 0.28389 0.30459 0.31228 Alpha virt. eigenvalues -- 0.31617 0.32517 0.33476 0.34033 0.34745 Alpha virt. eigenvalues -- 0.35937 0.37280 0.37505 0.38019 0.38671 Alpha virt. eigenvalues -- 0.39963 0.40081 0.42416 0.43162 0.51097 Alpha virt. eigenvalues -- 0.51535 0.52777 0.53637 0.55808 0.57915 Alpha virt. eigenvalues -- 0.59118 0.60156 0.61347 0.61842 0.62598 Alpha virt. eigenvalues -- 0.63447 0.67569 0.68601 0.71701 0.72811 Alpha virt. eigenvalues -- 0.73205 0.74922 0.77945 0.78747 0.80053 Alpha virt. eigenvalues -- 0.81282 0.82116 0.83267 0.85097 0.85356 Alpha virt. eigenvalues -- 0.86835 0.88139 0.90315 0.92080 0.94299 Alpha virt. eigenvalues -- 0.95192 0.96440 0.96745 1.00486 1.04244 Alpha virt. eigenvalues -- 1.04982 1.11147 1.12228 1.12865 1.15474 Alpha virt. eigenvalues -- 1.17513 1.19703 1.22329 1.24791 1.28182 Alpha virt. eigenvalues -- 1.30132 1.31495 1.33639 1.36266 1.39781 Alpha virt. eigenvalues -- 1.42505 1.45294 1.46332 1.48047 1.49815 Alpha virt. eigenvalues -- 1.52270 1.54462 1.56762 1.59395 1.60615 Alpha virt. eigenvalues -- 1.65014 1.67656 1.71854 1.72136 1.74928 Alpha virt. eigenvalues -- 1.76341 1.77880 1.80893 1.99232 2.01520 Alpha virt. eigenvalues -- 2.05339 2.06630 2.10341 2.12321 2.16380 Alpha virt. eigenvalues -- 2.21519 2.25040 2.27026 2.31788 2.46015 Alpha virt. eigenvalues -- 2.50581 2.53593 2.55314 2.55824 2.57246 Alpha virt. eigenvalues -- 2.59421 2.61822 2.64201 2.65808 2.66826 Alpha virt. eigenvalues -- 2.68206 2.69218 2.69667 2.72726 2.73224 Alpha virt. eigenvalues -- 2.73861 2.75966 2.77577 2.79532 2.83451 Alpha virt. eigenvalues -- 2.88704 2.90024 2.91180 2.95359 3.00336 Alpha virt. eigenvalues -- 3.00822 3.03732 3.04794 3.08467 3.11231 Alpha virt. eigenvalues -- 3.13773 3.14424 3.22148 3.23089 3.25177 Alpha virt. eigenvalues -- 3.29719 3.35737 3.39071 3.56278 3.58075 Alpha virt. eigenvalues -- 3.62800 3.66164 3.67061 3.68148 3.70727 Alpha virt. eigenvalues -- 3.75370 3.77254 3.79676 3.81626 3.83959 Alpha virt. eigenvalues -- 3.88182 3.92316 3.93380 3.93521 3.95591 Alpha virt. eigenvalues -- 3.99832 4.01461 4.02741 4.04409 4.08003 Alpha virt. eigenvalues -- 4.13062 4.17746 4.22105 4.25022 4.28824 Alpha virt. eigenvalues -- 4.32404 4.49754 4.61195 4.62113 4.64369 Alpha virt. eigenvalues -- 4.65965 4.68146 4.69353 4.76600 4.85740 Alpha virt. eigenvalues -- 4.91694 4.94227 10.72495 24.92668 25.10742 Alpha virt. eigenvalues -- 25.14958 25.20176 25.25769 27.17554 27.37852 Alpha virt. eigenvalues -- 28.86891 219.62439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.070556 -0.828806 0.627572 -0.301226 0.004705 0.006460 2 C -0.828806 7.541833 -0.848822 0.253680 0.017500 -0.005928 3 C 0.627572 -0.848822 6.268668 -0.392085 -0.053644 -0.010295 4 C -0.301226 0.253680 -0.392085 5.580650 0.426652 0.428584 5 H 0.004705 0.017500 -0.053644 0.426652 0.547453 -0.024378 6 H 0.006460 -0.005928 -0.010295 0.428584 -0.024378 0.528656 7 H 0.000635 -0.016055 -0.025884 0.432588 -0.026866 -0.031474 8 H -0.009079 -0.057019 0.457550 -0.034226 -0.004154 0.004486 9 H -0.003940 -0.011609 0.427764 -0.032700 -0.004066 -0.004458 10 C -0.171124 -0.124579 -0.152067 0.090659 -0.000876 -0.003897 11 H 0.015491 -0.013213 -0.021652 -0.000444 0.000415 0.000300 12 H -0.007641 0.004674 0.027410 -0.004225 0.000012 -0.000078 13 H -0.008748 -0.045846 -0.006717 -0.000889 -0.000013 0.000019 14 Cl 0.111428 -1.179218 0.001011 0.131119 -0.001332 -0.034860 15 H 0.387631 0.040430 -0.027243 -0.000609 -0.000026 0.000056 16 H 0.442308 -0.075954 -0.012122 -0.000132 -0.000023 0.000057 17 H 0.417587 0.019146 0.018032 -0.000043 0.000009 -0.000020 7 8 9 10 11 12 1 C 0.000635 -0.009079 -0.003940 -0.171124 0.015491 -0.007641 2 C -0.016055 -0.057019 -0.011609 -0.124579 -0.013213 0.004674 3 C -0.025884 0.457550 0.427764 -0.152067 -0.021652 0.027410 4 C 0.432588 -0.034226 -0.032700 0.090659 -0.000444 -0.004225 5 H -0.026866 -0.004154 -0.004066 -0.000876 0.000415 0.000012 6 H -0.031474 0.004486 -0.004458 -0.003897 0.000300 -0.000078 7 H 0.571407 -0.004941 0.004855 -0.014001 -0.006574 0.000628 8 H -0.004941 0.560513 -0.033353 -0.011825 0.000988 -0.000147 9 H 0.004855 -0.033353 0.542925 0.017527 -0.000316 -0.000136 10 C -0.014001 -0.011825 0.017527 5.567604 0.416895 0.405590 11 H -0.006574 0.000988 -0.000316 0.416895 0.541756 -0.024925 12 H 0.000628 -0.000147 -0.000136 0.405590 -0.024925 0.516841 13 H 0.000066 -0.001010 0.000055 0.429476 -0.027844 -0.026965 14 Cl 0.007258 0.029170 -0.014654 0.250270 -0.000542 -0.022042 15 H 0.000016 0.000416 0.001861 0.025254 -0.000254 -0.000248 16 H 0.000043 0.001341 0.000595 -0.012280 0.000024 0.000636 17 H -0.000012 -0.000130 -0.000203 -0.022217 -0.000163 0.000796 13 14 15 16 17 1 C -0.008748 0.111428 0.387631 0.442308 0.417587 2 C -0.045846 -1.179218 0.040430 -0.075954 0.019146 3 C -0.006717 0.001011 -0.027243 -0.012122 0.018032 4 C -0.000889 0.131119 -0.000609 -0.000132 -0.000043 5 H -0.000013 -0.001332 -0.000026 -0.000023 0.000009 6 H 0.000019 -0.034860 0.000056 0.000057 -0.000020 7 H 0.000066 0.007258 0.000016 0.000043 -0.000012 8 H -0.001010 0.029170 0.000416 0.001341 -0.000130 9 H 0.000055 -0.014654 0.001861 0.000595 -0.000203 10 C 0.429476 0.250270 0.025254 -0.012280 -0.022217 11 H -0.027844 -0.000542 -0.000254 0.000024 -0.000163 12 H -0.026965 -0.022042 -0.000248 0.000636 0.000796 13 H 0.542133 0.028039 -0.000058 0.000684 0.000616 14 Cl 0.028039 18.085820 -0.029028 0.043160 -0.034929 15 H -0.000058 -0.029028 0.520962 -0.027397 -0.025529 16 H 0.000684 0.043160 -0.027397 0.545872 -0.027925 17 H 0.000616 -0.034929 -0.025529 -0.027925 0.521807 Mulliken charges: 1 1 C -0.753809 2 C 1.329786 3 C -0.277475 4 C -0.577353 5 H 0.118631 6 H 0.146769 7 H 0.108311 8 H 0.101421 9 H 0.109853 10 C -0.690409 11 H 0.120059 12 H 0.129822 13 H 0.117002 14 Cl -0.370670 15 H 0.133768 16 H 0.121114 17 H 0.133179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.365748 2 C 1.329786 3 C -0.066201 4 C -0.203642 10 C -0.323525 14 Cl -0.370670 Electronic spatial extent (au): = 724.2935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2400 Y= -1.4097 Z= -0.0445 Tot= 1.4307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2112 YY= -47.8203 ZZ= -46.6265 XY= 0.5720 XZ= -0.3033 YZ= -0.1554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0081 YY= -0.6009 ZZ= 0.5928 XY= 0.5720 XZ= -0.3033 YZ= -0.1554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1999 YYY= 4.5006 ZZZ= -1.2749 XYY= 0.6346 XXY= 1.1419 XXZ= 0.3751 XZZ= -0.2478 YZZ= 2.1525 YYZ= 0.0509 XYZ= 0.1089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -485.9351 YYYY= -269.9569 ZZZZ= -235.3574 XXXY= -5.3756 XXXZ= -7.9953 YYYX= -3.0066 YYYZ= 0.5100 ZZZX= 1.1224 ZZZY= -0.1129 XXYY= -131.5526 XXZZ= -117.0524 YYZZ= -91.6751 XXYZ= -0.1930 YYXZ= -0.2095 ZZXY= -1.5349 N-N= 3.359686675908D+02 E-N=-2.221895497203D+03 KE= 6.560494874622D+02 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005497147 -0.010468874 0.004760932 2 6 0.101538313 -0.178635351 -0.078868054 3 6 -0.002956748 -0.009780828 0.013788935 4 6 0.008427429 -0.000162519 -0.009815245 5 1 -0.000330909 -0.000019281 0.003210867 6 1 0.002106730 -0.001508223 0.003636280 7 1 0.004582275 0.001769815 0.004453504 8 1 0.002555842 -0.001005860 -0.002711735 9 1 0.000722090 0.001334436 -0.003504286 10 6 0.007628454 -0.003829093 -0.006972911 11 1 -0.004597159 -0.001758667 -0.002211389 12 1 -0.001156603 -0.000456667 -0.000028678 13 1 -0.000884899 -0.004077521 0.000773906 14 17 -0.122991345 0.208030298 0.080071347 15 1 0.000125247 0.001095996 -0.001169360 16 1 0.000684011 -0.001010165 -0.003768851 17 1 -0.000949875 0.000482506 -0.001645261 ------------------------------------------------------------------- Cartesian Forces: Max 0.208030298 RMS 0.047315412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.254525151 RMS 0.028741204 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03840 Eigenvalues --- 0.04739 0.04896 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.06513 0.06513 Eigenvalues --- 0.07655 0.11701 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17557 0.17557 0.21948 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.76676 RFO step: Lambda=-8.75934172D-02 EMin= 2.36822468D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.09411733 RMS(Int)= 0.00695845 Iteration 2 RMS(Cart)= 0.00744400 RMS(Int)= 0.00031537 Iteration 3 RMS(Cart)= 0.00002093 RMS(Int)= 0.00031481 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00182 0.00000 0.00425 0.00425 2.91443 R2 2.05980 0.00134 0.00000 0.00268 0.00268 2.06248 R3 2.05980 0.00240 0.00000 0.00479 0.00479 2.06460 R4 2.05980 0.00144 0.00000 0.00288 0.00288 2.06268 R5 2.91018 0.01726 0.00000 0.04024 0.04024 2.95042 R6 2.91018 0.00498 0.00000 0.01162 0.01162 2.92180 R7 2.83459 0.25453 0.00000 0.25887 0.25887 3.09346 R8 2.91018 0.00149 0.00000 0.00346 0.00346 2.91364 R9 2.05980 0.00293 0.00000 0.00584 0.00584 2.06564 R10 2.05980 0.00260 0.00000 0.00518 0.00518 2.06498 R11 2.05980 0.00076 0.00000 0.00151 0.00151 2.06131 R12 2.05980 -0.00101 0.00000 -0.00202 -0.00202 2.05778 R13 2.05980 -0.00212 0.00000 -0.00423 -0.00423 2.05557 R14 2.05980 -0.00221 0.00000 -0.00441 -0.00441 2.05539 R15 2.05980 0.00110 0.00000 0.00219 0.00219 2.06200 R16 2.05980 0.00265 0.00000 0.00529 0.00529 2.06509 A1 1.91063 -0.00001 0.00000 -0.00058 -0.00059 1.91004 A2 1.91063 0.00446 0.00000 0.01648 0.01644 1.92707 A3 1.91063 0.00086 0.00000 0.00271 0.00269 1.91332 A4 1.91063 -0.00193 0.00000 -0.00618 -0.00620 1.90443 A5 1.91063 -0.00125 0.00000 -0.00605 -0.00605 1.90459 A6 1.91063 -0.00212 0.00000 -0.00637 -0.00643 1.90421 A7 1.91063 -0.00867 0.00000 -0.03933 -0.03923 1.87141 A8 1.91063 -0.00610 0.00000 -0.03321 -0.03322 1.87741 A9 1.91063 0.00263 0.00000 0.00736 0.00788 1.91851 A10 1.91063 0.00639 0.00000 0.01855 0.01705 1.92769 A11 1.91063 0.00477 0.00000 0.03145 0.03111 1.94174 A12 1.91063 0.00099 0.00000 0.01518 0.01460 1.92524 A13 1.91063 0.03498 0.00000 0.10402 0.10409 2.01472 A14 1.91063 -0.00921 0.00000 -0.02187 -0.02252 1.88811 A15 1.91063 -0.01229 0.00000 -0.03779 -0.03808 1.87255 A16 1.91063 -0.00944 0.00000 -0.02097 -0.02131 1.88933 A17 1.91063 -0.00850 0.00000 -0.01983 -0.01933 1.89131 A18 1.91063 0.00447 0.00000 -0.00356 -0.00470 1.90594 A19 1.91063 0.00179 0.00000 0.00446 0.00443 1.91507 A20 1.91063 0.00472 0.00000 0.01762 0.01742 1.92805 A21 1.91063 0.00669 0.00000 0.02428 0.02408 1.93471 A22 1.91063 -0.00405 0.00000 -0.01579 -0.01581 1.89483 A23 1.91063 -0.00529 0.00000 -0.02066 -0.02069 1.88995 A24 1.91063 -0.00387 0.00000 -0.00991 -0.01028 1.90036 A25 1.91063 0.00486 0.00000 0.01744 0.01733 1.92796 A26 1.91063 -0.00134 0.00000 -0.00643 -0.00639 1.90425 A27 1.91063 0.00441 0.00000 0.01684 0.01672 1.92735 A28 1.91063 -0.00313 0.00000 -0.01369 -0.01364 1.89699 A29 1.91063 -0.00289 0.00000 -0.00669 -0.00695 1.90368 A30 1.91063 -0.00192 0.00000 -0.00748 -0.00745 1.90319 D1 -1.04720 -0.00159 0.00000 -0.01639 -0.01602 -1.06322 D2 -3.14159 -0.00037 0.00000 0.00530 0.00487 -3.13673 D3 1.04720 0.00055 0.00000 0.00255 0.00259 1.04979 D4 1.04720 -0.00123 0.00000 -0.01423 -0.01386 1.03334 D5 -1.04720 -0.00001 0.00000 0.00746 0.00702 -1.04018 D6 3.14159 0.00091 0.00000 0.00471 0.00475 -3.13684 D7 3.14159 -0.00057 0.00000 -0.01029 -0.00989 3.13170 D8 1.04720 0.00065 0.00000 0.01141 0.01099 1.05819 D9 -1.04720 0.00157 0.00000 0.00865 0.00872 -1.03848 D10 3.14159 0.00296 0.00000 0.01610 0.01583 -3.12576 D11 -1.04720 0.00718 0.00000 0.04072 0.04048 -1.00672 D12 1.04720 -0.00052 0.00000 -0.00017 0.00028 1.04748 D13 -1.04720 -0.00592 0.00000 -0.03730 -0.03782 -1.08501 D14 1.04720 -0.00170 0.00000 -0.01267 -0.01316 1.03403 D15 3.14159 -0.00940 0.00000 -0.05357 -0.05336 3.08823 D16 1.04720 0.00212 0.00000 0.01191 0.01195 1.05914 D17 -3.14159 0.00634 0.00000 0.03653 0.03660 -3.10499 D18 -1.04720 -0.00136 0.00000 -0.00436 -0.00360 -1.05080 D19 -3.14159 -0.00157 0.00000 -0.00422 -0.00422 3.13737 D20 -1.04720 -0.00323 0.00000 -0.01423 -0.01433 -1.06152 D21 1.04720 -0.00370 0.00000 -0.01702 -0.01719 1.03001 D22 1.04720 0.00888 0.00000 0.05292 0.05314 1.10034 D23 3.14159 0.00721 0.00000 0.04291 0.04304 -3.09855 D24 -1.04720 0.00674 0.00000 0.04012 0.04018 -1.00702 D25 -1.04720 -0.00148 0.00000 -0.00625 -0.00621 -1.05341 D26 1.04720 -0.00315 0.00000 -0.01626 -0.01632 1.03088 D27 -3.14159 -0.00361 0.00000 -0.01905 -0.01918 3.12241 D28 -3.14159 0.00139 0.00000 0.00979 0.00975 -3.13185 D29 -1.04720 0.00042 0.00000 0.00398 0.00383 -1.04336 D30 1.04720 0.00267 0.00000 0.01750 0.01753 1.06473 D31 1.04720 -0.00297 0.00000 -0.01428 -0.01425 1.03295 D32 -3.14159 -0.00393 0.00000 -0.02009 -0.02016 3.12143 D33 -1.04720 -0.00168 0.00000 -0.00657 -0.00646 -1.05366 D34 -1.04720 0.00255 0.00000 0.01507 0.01510 -1.03210 D35 1.04720 0.00158 0.00000 0.00925 0.00918 1.05638 D36 3.14159 0.00383 0.00000 0.02277 0.02288 -3.11871 Item Value Threshold Converged? Maximum Force 0.254525 0.000450 NO RMS Force 0.028741 0.000300 NO Maximum Displacement 0.308372 0.001800 NO RMS Displacement 0.096287 0.001200 NO Predicted change in Energy=-4.777162D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026334 -0.024071 0.009910 2 6 0 -0.054179 0.004836 1.549784 3 6 0 1.410914 0.008054 2.089345 4 6 0 1.551114 0.013814 3.624779 5 1 0 2.607074 0.025717 3.898006 6 1 0 1.073653 0.896507 4.047455 7 1 0 1.096362 -0.874096 4.058419 8 1 0 1.918771 -0.879256 1.702550 9 1 0 1.900031 0.902390 1.695625 10 6 0 -0.793742 -1.275253 2.002547 11 1 0 -0.873360 -1.305030 3.086887 12 1 0 -1.798921 -1.276054 1.577991 13 1 0 -0.260858 -2.165337 1.659039 14 17 0 -0.870290 1.336234 2.040783 15 1 0 0.549033 0.866586 -0.343234 16 1 0 0.565645 -0.912533 -0.326862 17 1 0 -0.981228 -0.037355 -0.409692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542248 0.000000 3 C 2.498428 1.561293 0.000000 4 C 3.923476 2.623481 1.541832 0.000000 5 H 4.666903 3.549205 2.168494 1.090800 0.000000 6 H 4.271546 2.881916 2.176531 1.088931 1.769743 7 H 4.272929 2.896466 2.180455 1.087762 1.765685 8 H 2.679121 2.167369 1.093092 2.151212 2.472401 9 H 2.685275 2.155414 1.092742 2.152427 2.473650 10 C 2.491703 1.546149 2.552434 3.129167 4.104977 11 H 3.452259 2.179333 2.817302 2.811896 3.813427 12 H 2.712545 2.164624 3.494776 4.132292 5.146831 13 H 2.717927 2.182729 2.775539 3.449069 4.247202 14 Cl 2.603614 1.636990 2.640135 3.181358 4.154371 15 H 1.091418 2.165640 2.719808 4.180492 4.788602 16 H 1.092537 2.178887 2.720298 4.176690 4.785108 17 H 1.091524 2.168120 3.459710 4.763647 5.606795 6 7 8 9 10 6 H 0.000000 7 H 1.770782 0.000000 8 H 3.060415 2.495296 0.000000 9 H 2.492797 3.063425 1.781758 0.000000 10 C 3.519283 2.821353 2.757633 3.477462 0.000000 11 H 3.091976 2.238166 3.145420 3.807888 1.087667 12 H 4.366916 3.833635 3.740882 4.294380 1.091161 13 H 4.106134 3.044072 2.531142 3.752563 1.092800 14 Cl 2.828251 3.581080 3.577941 2.825249 2.612888 15 H 4.422021 4.764880 3.018174 2.446104 3.448653 16 H 4.760814 4.417446 2.439379 3.027373 2.721332 17 H 4.996077 4.998052 3.685154 3.690140 2.717800 11 12 13 14 15 11 H 0.000000 12 H 1.770386 0.000000 13 H 1.775961 1.778491 0.000000 14 Cl 2.840883 2.810797 3.574652 0.000000 15 H 4.301726 3.714149 3.722577 2.813998 0.000000 16 H 3.725382 3.058069 2.489263 3.567157 1.779272 17 H 3.720846 2.480702 3.053996 2.811384 1.778546 16 17 16 H 0.000000 17 H 1.779217 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389292 -1.045272 -0.802686 2 6 0 -0.324815 -0.267289 -0.002585 3 6 0 1.054469 -0.539806 -0.681516 4 6 0 2.267197 0.137713 -0.012557 5 1 0 3.175822 -0.105493 -0.564912 6 1 0 2.143889 1.219627 -0.007091 7 1 0 2.387593 -0.208053 1.011736 8 1 0 1.224966 -1.619509 -0.686083 9 1 0 0.985504 -0.182475 -1.711877 10 6 0 -0.333422 -0.816688 1.442636 11 1 0 0.406963 -0.300907 2.049941 12 1 0 -1.319529 -0.654207 1.880614 13 1 0 -0.114180 -1.887267 1.445037 14 17 0 -0.682199 1.330211 -0.005248 15 1 0 -1.405615 -0.683915 -1.832418 16 1 0 -1.161016 -2.113695 -0.802026 17 1 0 -2.371840 -0.889640 -0.353462 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2138026 2.4201340 2.0067828 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7524563251 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.72D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-13362/113420/Gau-24553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998493 0.006046 0.026863 -0.047470 Ang= 6.29 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -655.303801055 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.9998 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 10 NFV= 0 NROrb= 226 NOA= 19 NOB= 19 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.59163971D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 11 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 12 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 13 to 13 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 14 to 14 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 15 to 15 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 16 to 16 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 17 to 17 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 18 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 19 to 19 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 20 to 20 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 21 to 21 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 22 to 22 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 23 to 23 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 24 to 24 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 25 to 25 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 26 to 26 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 27 to 27 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 28 to 28 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 29 to 29 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4169170381D-01 E2= -0.1152509363D+00 alpha-beta T2 = 0.2440626340D+00 E2= -0.7326811411D+00 beta-beta T2 = 0.4169170381D-01 E2= -0.1152509363D+00 ANorm= 0.1152148446D+01 E2 = -0.9631830136D+00 EUMP2 = -0.65626698406849D+03 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.53D-03 Max=2.45D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.50D-04 Max=5.23D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.95D-04 Max=1.78D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.88D-05 Max=7.73D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.60D-05 Max=1.31D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.89D-06 Max=3.51D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.01D-06 Max=1.19D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.93D-07 Max=2.48D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.86D-08 Max=5.23D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-08 Max=1.63D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.01D-09 Max=3.52D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.09D-09 Max=9.32D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.91D-10 Max=3.66D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.46D-11 Max=1.07D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=1.74D-11 Max=1.40D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310457 0.001985965 0.006614354 2 6 0.054095568 -0.086407999 -0.030821687 3 6 -0.009377730 0.001086440 0.010175116 4 6 -0.002473151 0.000767544 -0.010845304 5 1 0.000177642 0.000162305 0.000635343 6 1 -0.000382582 0.000665918 0.001819794 7 1 -0.000181465 -0.001497331 0.002293156 8 1 0.000030314 0.000805416 -0.003668855 9 1 0.001844652 -0.000755430 -0.002834179 10 6 0.004428583 0.007716832 -0.001484389 11 1 -0.001505819 -0.000813603 0.002104994 12 1 -0.000753367 -0.000986270 0.000269570 13 1 0.000374388 0.000413437 -0.000029125 14 17 -0.045651166 0.076003626 0.028767237 15 1 -0.000234562 0.000231337 -0.001889693 16 1 -0.000076149 0.000170850 0.000326949 17 1 -0.000004701 0.000450963 -0.001433281 ------------------------------------------------------------------- Cartesian Forces: Max 0.086407999 RMS 0.020063769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093202850 RMS 0.010465446 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.70D-02 DEPred=-4.78D-02 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D-01 9.8522D-01 Trust test= 9.83D-01 RLast= 3.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03289 Eigenvalues --- 0.04780 0.05353 0.05504 0.05562 0.05604 Eigenvalues --- 0.05622 0.05702 0.05710 0.06181 0.06702 Eigenvalues --- 0.08612 0.12434 0.15951 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16107 0.17019 0.17518 0.23751 0.28463 Eigenvalues --- 0.28519 0.28519 0.29344 0.34775 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34878 0.58969 RFO step: Lambda=-9.51557140D-03 EMin= 2.36822019D-03 Quartic linear search produced a step of 0.85301. Iteration 1 RMS(Cart)= 0.08178701 RMS(Int)= 0.00631180 Iteration 2 RMS(Cart)= 0.00670721 RMS(Int)= 0.00085507 Iteration 3 RMS(Cart)= 0.00001654 RMS(Int)= 0.00085495 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00085495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91443 -0.00370 0.00362 -0.02534 -0.02171 2.89271 R2 2.06248 0.00069 0.00229 0.00201 0.00429 2.06678 R3 2.06460 -0.00028 0.00409 -0.00420 -0.00011 2.06448 R4 2.06268 0.00055 0.00246 0.00118 0.00364 2.06632 R5 2.95042 -0.01056 0.03432 -0.08645 -0.05212 2.89829 R6 2.92180 -0.00621 0.00991 -0.04477 -0.03486 2.88694 R7 3.09346 0.09320 0.22082 0.02283 0.24365 3.33711 R8 2.91364 -0.00633 0.00295 -0.04146 -0.03851 2.87513 R9 2.06564 0.00066 0.00498 0.00003 0.00501 2.07066 R10 2.06498 0.00123 0.00442 0.00336 0.00778 2.07276 R11 2.06131 0.00033 0.00129 0.00085 0.00214 2.06345 R12 2.05778 0.00141 -0.00172 0.00848 0.00675 2.06454 R13 2.05557 0.00221 -0.00361 0.01388 0.01027 2.06585 R14 2.05539 0.00223 -0.00376 0.01408 0.01032 2.06571 R15 2.06200 0.00059 0.00187 0.00178 0.00365 2.06565 R16 2.06509 -0.00015 0.00452 -0.00381 0.00071 2.06580 A1 1.91004 0.00233 -0.00051 0.02479 0.02416 1.93419 A2 1.92707 -0.00106 0.01402 -0.01299 0.00095 1.92802 A3 1.91332 0.00159 0.00229 0.01603 0.01819 1.93151 A4 1.90443 -0.00066 -0.00529 -0.00445 -0.00982 1.89461 A5 1.90459 -0.00184 -0.00516 -0.02210 -0.02742 1.87716 A6 1.90421 -0.00039 -0.00548 -0.00166 -0.00723 1.89698 A7 1.87141 0.00043 -0.03346 -0.01174 -0.04586 1.82555 A8 1.87741 0.00169 -0.02834 0.00134 -0.02808 1.84933 A9 1.91851 -0.00046 0.00672 -0.00292 0.00510 1.92361 A10 1.92769 -0.00104 0.01455 -0.02581 -0.01441 1.91328 A11 1.94174 -0.00046 0.02653 0.01360 0.03977 1.98151 A12 1.92524 -0.00008 0.01246 0.02404 0.03593 1.96116 A13 2.01472 -0.00218 0.08879 -0.03531 0.05212 2.06685 A14 1.88811 -0.00104 -0.01921 -0.00317 -0.02578 1.86233 A15 1.87255 0.00050 -0.03248 0.00937 -0.02509 1.84746 A16 1.88933 0.00279 -0.01818 0.06712 0.04848 1.93780 A17 1.89131 0.00159 -0.01649 0.04345 0.02777 1.91907 A18 1.90594 -0.00178 -0.00401 -0.08843 -0.09461 1.81132 A19 1.91507 0.00008 0.00378 -0.00734 -0.00342 1.91165 A20 1.92805 0.00154 0.01486 0.01772 0.03171 1.95976 A21 1.93471 0.00188 0.02054 0.01942 0.03911 1.97382 A22 1.89483 -0.00098 -0.01348 -0.01434 -0.02770 1.86713 A23 1.88995 -0.00115 -0.01765 -0.01672 -0.03423 1.85572 A24 1.90036 -0.00150 -0.00877 -0.00006 -0.01042 1.88994 A25 1.92796 0.00184 0.01478 0.01917 0.03367 1.96162 A26 1.90425 0.00143 -0.00545 0.01147 0.00605 1.91029 A27 1.92735 -0.00131 0.01426 -0.01436 -0.00037 1.92698 A28 1.89699 -0.00150 -0.01163 -0.01969 -0.03132 1.86568 A29 1.90368 -0.00023 -0.00593 0.00898 0.00252 1.90621 A30 1.90319 -0.00026 -0.00635 -0.00603 -0.01233 1.89086 D1 -1.06322 0.00021 -0.01366 -0.01600 -0.02898 -1.09220 D2 -3.13673 0.00030 0.00415 0.01983 0.02324 -3.11349 D3 1.04979 -0.00035 0.00221 -0.00837 -0.00603 1.04376 D4 1.03334 0.00021 -0.01182 -0.01386 -0.02503 1.00831 D5 -1.04018 0.00030 0.00599 0.02197 0.02719 -1.01298 D6 -3.13684 -0.00035 0.00405 -0.00624 -0.00208 -3.13892 D7 3.13170 0.00007 -0.00844 -0.01387 -0.02167 3.11004 D8 1.05819 0.00016 0.00938 0.02197 0.03055 1.08875 D9 -1.03848 -0.00049 0.00744 -0.00624 0.00129 -1.03719 D10 -3.12576 -0.00085 0.01350 -0.00045 0.01254 -3.11322 D11 -1.00672 0.00051 0.03453 0.06036 0.09334 -0.91338 D12 1.04748 -0.00185 0.00024 -0.04026 -0.03915 1.00832 D13 -1.08501 0.00086 -0.03226 -0.01946 -0.05191 -1.13692 D14 1.03403 0.00222 -0.01123 0.04135 0.02889 1.06292 D15 3.08823 -0.00014 -0.04552 -0.05928 -0.10360 2.98463 D16 1.05914 -0.00029 0.01019 0.00256 0.01311 1.07226 D17 -3.10499 0.00107 0.03122 0.06337 0.09391 -3.01108 D18 -1.05080 -0.00129 -0.00307 -0.03726 -0.03858 -1.08938 D19 3.13737 0.00034 -0.00360 0.09045 0.08705 -3.05876 D20 -1.06152 0.00050 -0.01222 0.08507 0.07292 -0.98860 D21 1.03001 0.00028 -0.01466 0.07606 0.06131 1.09132 D22 1.10034 -0.00058 0.04533 0.11771 0.16324 1.26358 D23 -3.09855 -0.00042 0.03671 0.11233 0.14911 -2.94944 D24 -1.00702 -0.00064 0.03427 0.10332 0.13750 -0.86952 D25 -1.05341 0.00077 -0.00530 0.10162 0.09634 -0.95707 D26 1.03088 0.00093 -0.01392 0.09624 0.08221 1.11309 D27 3.12241 0.00071 -0.01636 0.08723 0.07060 -3.09017 D28 -3.13185 -0.00022 0.00831 0.06341 0.07200 -3.05985 D29 -1.04336 -0.00041 0.00327 0.05210 0.05521 -0.98815 D30 1.06473 -0.00003 0.01496 0.07667 0.09234 1.15707 D31 1.03295 0.00049 -0.01216 0.04051 0.02741 1.06036 D32 3.12143 0.00030 -0.01720 0.02920 0.01062 3.13205 D33 -1.05366 0.00068 -0.00551 0.05377 0.04775 -1.00591 D34 -1.03210 0.00017 0.01288 0.08448 0.09801 -0.93409 D35 1.05638 -0.00002 0.00783 0.07316 0.08123 1.13761 D36 -3.11871 0.00036 0.01952 0.09773 0.11836 -3.00035 Item Value Threshold Converged? Maximum Force 0.093203 0.000450 NO RMS Force 0.010465 0.000300 NO Maximum Displacement 0.304721 0.001800 NO RMS Displacement 0.084066 0.001200 NO Predicted change in Energy=-1.900132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052398 -0.032793 0.059741 2 6 0 -0.086950 0.024040 1.583083 3 6 0 1.355109 -0.005496 2.104487 4 6 0 1.581416 0.000671 3.609004 5 1 0 2.651650 0.061445 3.816901 6 1 0 1.112753 0.859610 4.094951 7 1 0 1.224139 -0.908342 4.100055 8 1 0 1.841300 -0.869209 1.637289 9 1 0 1.856837 0.855908 1.646939 10 6 0 -0.805158 -1.262247 1.987461 11 1 0 -1.034611 -1.292861 3.055798 12 1 0 -1.757886 -1.329746 1.455852 13 1 0 -0.201662 -2.134806 1.723899 14 17 0 -0.979852 1.470826 2.060602 15 1 0 0.586171 0.845237 -0.314837 16 1 0 0.602002 -0.927959 -0.240456 17 1 0 -0.931301 -0.049129 -0.417437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530757 0.000000 3 C 2.424621 1.533711 0.000000 4 C 3.864749 2.624566 1.521455 0.000000 5 H 4.569600 3.534299 2.148921 1.091931 0.000000 6 H 4.266574 2.906363 2.183826 1.092505 1.755729 7 H 4.296941 2.987213 2.194215 1.093199 1.748842 8 H 2.527532 2.125789 1.095744 2.170689 2.504694 9 H 2.562224 2.115276 1.096858 2.158004 2.443692 10 C 2.441939 1.527704 2.501974 3.149619 4.128987 11 H 3.427202 2.191159 2.876294 2.970330 4.000243 12 H 2.628373 2.154287 3.444576 4.190109 5.191721 13 H 2.693033 2.166472 2.665022 3.360543 4.164800 14 Cl 2.707371 1.765925 2.762878 3.334516 4.273025 15 H 1.093691 2.174755 2.677339 4.135255 4.685274 16 H 1.092476 2.169389 2.629993 4.079209 4.652109 17 H 1.093448 2.172639 3.404361 4.746414 5.547916 6 7 8 9 10 6 H 0.000000 7 H 1.771465 0.000000 8 H 3.091877 2.539220 0.000000 9 H 2.558601 3.087177 1.725214 0.000000 10 C 3.552770 2.950653 2.698303 3.418882 0.000000 11 H 3.213120 2.517992 3.234581 3.868147 1.093128 12 H 4.471990 4.007726 3.633064 4.228454 1.093094 13 H 4.039319 3.030386 2.404772 3.631489 1.093174 14 Cl 2.981804 3.831108 3.689696 2.931902 2.739627 15 H 4.441140 4.793049 2.885389 2.337365 3.417289 16 H 4.717205 4.384915 2.250608 2.884277 2.656212 17 H 5.036428 5.078573 3.547075 3.585311 2.696498 11 12 13 14 15 11 H 0.000000 12 H 1.756221 0.000000 13 H 1.782310 1.772514 0.000000 14 Cl 2.937920 2.968882 3.703988 0.000000 15 H 4.308083 3.655201 3.695644 2.913160 0.000000 16 H 3.698235 2.933933 2.441526 3.681209 1.774826 17 H 3.690650 2.415043 3.076969 2.907456 1.764409 16 17 16 H 0.000000 17 H 1.776142 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130163 -1.258467 -0.824631 2 6 0 -0.262407 -0.313952 0.010899 3 6 0 1.129476 -0.401817 -0.627231 4 6 0 2.262906 0.400792 -0.005957 5 1 0 3.160980 0.298739 -0.618624 6 1 0 2.033617 1.467559 0.048830 7 1 0 2.533430 0.056232 0.995631 8 1 0 1.384725 -1.466065 -0.680890 9 1 0 0.996795 -0.111705 -1.676673 10 6 0 -0.221581 -0.913271 1.415544 11 1 0 0.307756 -0.273174 2.126183 12 1 0 -1.241396 -1.029722 1.791406 13 1 0 0.252383 -1.898163 1.396132 14 17 0 -0.943801 1.315139 -0.005071 15 1 0 -1.189940 -0.916219 -1.861671 16 1 0 -0.713704 -2.268408 -0.815348 17 1 0 -2.149420 -1.296140 -0.430519 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0654228 2.3661928 1.8927031 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.1719466224 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.72D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-13362/113420/Gau-24553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997292 -0.004826 0.007261 -0.073026 Ang= -8.44 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -655.314177360 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0001 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 10 NFV= 0 NROrb= 226 NOA= 19 NOB= 19 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.84725864D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 11 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 12 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 13 to 13 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 14 to 14 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 15 to 15 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 16 to 16 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 17 to 17 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 18 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 19 to 19 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 20 to 20 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 21 to 21 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 22 to 22 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 23 to 23 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 24 to 24 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 25 to 25 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 26 to 26 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 27 to 27 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 28 to 28 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 29 to 29 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4173372630D-01 E2= -0.1148456399D+00 alpha-beta T2 = 0.2452879775D+00 E2= -0.7326022539D+00 beta-beta T2 = 0.4173372630D-01 E2= -0.1148456399D+00 ANorm= 0.1152716544D+01 E2 = -0.9622935337D+00 EUMP2 = -0.65627647089355D+03 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.58D-03 Max=2.80D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.99D-04 Max=6.11D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.01D-04 Max=2.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.96D-05 Max=6.90D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.42D-05 Max=1.32D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.03D-06 Max=2.70D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.75D-07 Max=8.84D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.30D-07 Max=2.57D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.02D-08 Max=7.46D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-08 Max=2.44D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.31D-09 Max=5.87D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-09 Max=1.50D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.82D-10 Max=4.21D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.20D-11 Max=1.38D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=1.79D-11 Max=2.67D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008193070 0.012285483 -0.004845150 2 6 0.023376607 -0.039888828 -0.017626773 3 6 0.002167018 0.014686649 0.000423784 4 6 0.001418777 -0.001200450 0.003077888 5 1 0.000782918 0.000280416 -0.000235649 6 1 -0.001560874 -0.000358498 -0.002027262 7 1 -0.002278448 0.000372287 -0.002088788 8 1 -0.002699596 -0.002532753 0.003577078 9 1 0.001050635 0.002102514 0.004194465 10 6 -0.013038594 0.006819767 0.007968135 11 1 0.002432195 -0.000167324 0.000062455 12 1 -0.000275025 -0.001041872 0.000116274 13 1 0.001108765 0.002066263 0.000210124 14 17 -0.004267546 0.007757639 0.005344564 15 1 0.000357269 -0.000576368 0.000234151 16 1 -0.000702908 -0.000040723 0.001692014 17 1 0.000321879 -0.000564203 -0.000077310 ------------------------------------------------------------------- Cartesian Forces: Max 0.039888828 RMS 0.008157738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009958682 RMS 0.003247869 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.49D-03 DEPred=-1.90D-03 R= 4.99D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 8.4853D-01 1.6193D+00 Trust test= 4.99D+00 RLast= 5.40D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00238 0.02850 Eigenvalues --- 0.04392 0.05082 0.05310 0.05489 0.05509 Eigenvalues --- 0.05543 0.05617 0.05652 0.06482 0.06736 Eigenvalues --- 0.09484 0.12870 0.15544 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16135 0.16390 0.17187 0.23043 0.27955 Eigenvalues --- 0.28519 0.28532 0.30314 0.34301 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34832 0.34944 0.37212 RFO step: Lambda=-9.31247790D-03 EMin= 2.35950291D-03 Quartic linear search produced a step of -0.16760. Iteration 1 RMS(Cart)= 0.07031269 RMS(Int)= 0.00281823 Iteration 2 RMS(Cart)= 0.00450745 RMS(Int)= 0.00108399 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00108398 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89271 0.00182 0.00364 0.00148 0.00512 2.89784 R2 2.06678 -0.00037 -0.00072 0.00029 -0.00043 2.06634 R3 2.06448 -0.00079 0.00002 -0.00135 -0.00134 2.06315 R4 2.06632 -0.00025 -0.00061 0.00047 -0.00014 2.06618 R5 2.89829 0.00104 0.00874 -0.00293 0.00581 2.90410 R6 2.88694 0.00034 0.00584 -0.00465 0.00119 2.88813 R7 3.33711 0.00996 -0.04084 0.09749 0.05665 3.39377 R8 2.87513 -0.00151 0.00645 -0.01168 -0.00522 2.86991 R9 2.07066 -0.00073 -0.00084 -0.00006 -0.00090 2.06976 R10 2.07276 0.00038 -0.00130 0.00309 0.00179 2.07455 R11 2.06345 0.00074 -0.00036 0.00239 0.00203 2.06548 R12 2.06454 -0.00051 -0.00113 -0.00012 -0.00125 2.06328 R13 2.06585 -0.00050 -0.00172 0.00035 -0.00137 2.06448 R14 2.06571 -0.00044 -0.00173 0.00048 -0.00125 2.06446 R15 2.06565 0.00025 -0.00061 0.00159 0.00098 2.06662 R16 2.06580 -0.00109 -0.00012 -0.00186 -0.00198 2.06382 A1 1.93419 0.00043 -0.00405 0.00866 0.00460 1.93880 A2 1.92802 -0.00258 -0.00016 -0.01488 -0.01503 1.91299 A3 1.93151 0.00078 -0.00305 0.00869 0.00563 1.93714 A4 1.89461 0.00085 0.00165 -0.00008 0.00158 1.89618 A5 1.87716 0.00017 0.00460 0.00120 0.00577 1.88293 A6 1.89698 0.00042 0.00121 -0.00351 -0.00229 1.89469 A7 1.82555 0.00770 0.00769 0.07562 0.08019 1.90574 A8 1.84933 0.00420 0.00471 0.06207 0.06310 1.91243 A9 1.92361 -0.00344 -0.00086 -0.02885 -0.02674 1.89688 A10 1.91328 0.00109 0.00241 0.02517 0.02092 1.93420 A11 1.98151 -0.00522 -0.00667 -0.06244 -0.06865 1.91286 A12 1.96116 -0.00296 -0.00602 -0.05404 -0.05983 1.90134 A13 2.06685 -0.00812 -0.00874 -0.02180 -0.03083 2.03602 A14 1.86233 0.00213 0.00432 -0.01345 -0.00978 1.85255 A15 1.84746 0.00564 0.00420 0.02945 0.03393 1.88140 A16 1.93780 0.00111 -0.00812 -0.01026 -0.01916 1.91864 A17 1.91907 -0.00054 -0.00465 -0.00320 -0.00748 1.91159 A18 1.81132 0.00108 0.01586 0.02726 0.04328 1.85460 A19 1.91165 0.00102 0.00057 0.01196 0.01258 1.92422 A20 1.95976 -0.00276 -0.00531 -0.01127 -0.01666 1.94310 A21 1.97382 -0.00296 -0.00656 -0.00909 -0.01573 1.95809 A22 1.86713 0.00149 0.00464 0.00669 0.01138 1.87851 A23 1.85572 0.00190 0.00574 0.00963 0.01540 1.87112 A24 1.88994 0.00180 0.00175 -0.00599 -0.00444 1.88550 A25 1.96162 -0.00111 -0.00564 0.00052 -0.00530 1.95633 A26 1.91029 0.00265 -0.00101 0.02099 0.01999 1.93028 A27 1.92698 -0.00327 0.00006 -0.02112 -0.02113 1.90585 A28 1.86568 0.00052 0.00525 0.00614 0.01130 1.87698 A29 1.90621 0.00084 -0.00042 -0.00802 -0.00870 1.89751 A30 1.89086 0.00056 0.00207 0.00257 0.00476 1.89562 D1 -1.09220 0.00388 0.00486 0.05931 0.06564 -1.02656 D2 -3.11349 -0.00256 -0.00389 -0.02907 -0.03449 3.13521 D3 1.04376 0.00040 0.00101 0.01450 0.01559 1.05934 D4 1.00831 0.00353 0.00419 0.05507 0.06073 1.06904 D5 -1.01298 -0.00291 -0.00456 -0.03331 -0.03940 -1.05239 D6 -3.13892 0.00005 0.00035 0.01026 0.01067 -3.12825 D7 3.11004 0.00288 0.00363 0.04660 0.05169 -3.12146 D8 1.08875 -0.00356 -0.00512 -0.04179 -0.04845 1.04030 D9 -1.03719 -0.00060 -0.00022 0.00178 0.00163 -1.03556 D10 -3.11322 -0.00328 -0.00210 -0.02418 -0.02735 -3.14057 D11 -0.91338 -0.00607 -0.01564 -0.06686 -0.08315 -0.99653 D12 1.00832 -0.00159 0.00656 -0.02933 -0.02355 0.98477 D13 -1.13692 0.00586 0.00870 0.09584 0.10453 -1.03239 D14 1.06292 0.00307 -0.00484 0.05317 0.04873 1.11166 D15 2.98463 0.00755 0.01736 0.09069 0.10833 3.09296 D16 1.07226 -0.00121 -0.00220 -0.00380 -0.00563 1.06663 D17 -3.01108 -0.00401 -0.01574 -0.04648 -0.06143 -3.07251 D18 -1.08938 0.00047 0.00647 -0.00895 -0.00183 -1.09121 D19 -3.05876 0.00340 -0.01459 -0.00007 -0.01417 -3.07293 D20 -0.98860 0.00511 -0.01222 0.02183 0.01011 -0.97850 D21 1.09132 0.00545 -0.01028 0.02514 0.01521 1.10653 D22 1.26358 -0.00810 -0.02736 -0.13013 -0.15754 1.10604 D23 -2.94944 -0.00639 -0.02499 -0.10823 -0.13327 -3.08271 D24 -0.86952 -0.00605 -0.02304 -0.10492 -0.12816 -0.99768 D25 -0.95707 0.00020 -0.01615 -0.02631 -0.04276 -0.99983 D26 1.11309 0.00190 -0.01378 -0.00442 -0.01848 1.09461 D27 -3.09017 0.00225 -0.01183 -0.00110 -0.01338 -3.10355 D28 -3.05985 -0.00122 -0.01207 -0.03925 -0.05122 -3.11107 D29 -0.98815 -0.00042 -0.00925 -0.03006 -0.03929 -1.02744 D30 1.15707 -0.00243 -0.01548 -0.05369 -0.06901 1.08806 D31 1.06036 0.00149 -0.00459 0.00705 0.00236 1.06272 D32 3.13205 0.00229 -0.00178 0.01624 0.01429 -3.13684 D33 -1.00591 0.00028 -0.00800 -0.00739 -0.01543 -1.02134 D34 -0.93409 -0.00014 -0.01643 -0.01831 -0.03473 -0.96882 D35 1.13761 0.00066 -0.01361 -0.00913 -0.02280 1.11481 D36 -3.00035 -0.00135 -0.01984 -0.03275 -0.05252 -3.05288 Item Value Threshold Converged? Maximum Force 0.009959 0.000450 NO RMS Force 0.003248 0.000300 NO Maximum Displacement 0.243078 0.001800 NO RMS Displacement 0.070479 0.001200 NO Predicted change in Energy=-5.452822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031277 -0.022519 0.003718 2 6 0 -0.028468 -0.025707 1.536020 3 6 0 1.401897 -0.000678 2.097390 4 6 0 1.540370 -0.001648 3.609753 5 1 0 2.594814 0.048408 3.893129 6 1 0 1.037016 0.858764 4.055224 7 1 0 1.126949 -0.906431 4.061361 8 1 0 1.909993 -0.874391 1.675399 9 1 0 1.909602 0.880060 1.683011 10 6 0 -0.779033 -1.267277 2.016599 11 1 0 -0.905980 -1.276260 3.101629 12 1 0 -1.775279 -1.312335 1.567769 13 1 0 -0.223048 -2.159720 1.721359 14 17 0 -0.914897 1.438312 2.080231 15 1 0 0.558630 0.860495 -0.367557 16 1 0 0.556019 -0.914422 -0.344301 17 1 0 -0.973507 -0.019500 -0.427404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533469 0.000000 3 C 2.502506 1.536785 0.000000 4 C 3.909128 2.600424 1.518690 0.000000 5 H 4.658784 3.527473 2.156418 1.093005 0.000000 6 H 4.266482 2.874706 2.169077 1.091842 1.763430 7 H 4.294911 2.913419 2.180176 1.092474 1.759161 8 H 2.655141 2.120690 1.095267 2.154072 2.497771 9 H 2.676336 2.144326 1.097804 2.150831 2.458817 10 C 2.501542 1.528333 2.523342 3.085382 4.078631 11 H 3.470931 2.187474 2.821684 2.804898 3.825804 12 H 2.715424 2.169739 3.477842 4.108664 5.133871 13 H 2.753652 2.150866 2.728243 3.366445 4.187214 14 Cl 2.709460 1.795904 2.727365 3.231294 4.187661 15 H 1.093462 2.180284 2.743844 4.186418 4.791552 16 H 1.091770 2.160334 2.740856 4.175721 4.799952 17 H 1.093374 2.179029 3.466624 4.755895 5.603974 6 7 8 9 10 6 H 0.000000 7 H 1.767496 0.000000 8 H 3.070746 2.511373 0.000000 9 H 2.527697 3.075816 1.754467 0.000000 10 C 3.460357 2.818514 2.738912 3.457035 0.000000 11 H 3.040214 2.278301 3.182033 3.819645 1.092467 12 H 4.337061 3.847815 3.712763 4.289315 1.093611 13 H 4.018200 2.978058 2.490793 3.713479 1.092127 14 Cl 2.836624 3.686710 3.673212 2.906411 2.709745 15 H 4.448578 4.802116 3.001613 2.455675 3.464239 16 H 4.767742 4.442508 2.431879 3.026936 2.735090 17 H 4.990741 5.034637 3.669767 3.684478 2.750985 11 12 13 14 15 11 H 0.000000 12 H 1.763436 0.000000 13 H 1.775399 1.775125 0.000000 14 Cl 2.900385 2.927273 3.681477 0.000000 15 H 4.329671 3.730121 3.754502 2.914930 0.000000 16 H 3.760691 3.041265 2.534692 3.684739 1.775071 17 H 3.746742 2.508979 3.124246 2.901186 1.767884 16 17 16 H 0.000000 17 H 1.774046 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326318 -1.170390 -0.779650 2 6 0 -0.287904 -0.355511 0.000860 3 6 0 1.082180 -0.498199 -0.680477 4 6 0 2.241891 0.244994 -0.040825 5 1 0 3.154110 0.096864 -0.624411 6 1 0 2.048961 1.318701 0.004434 7 1 0 2.446847 -0.104805 0.973637 8 1 0 1.297388 -1.571715 -0.709787 9 1 0 0.972525 -0.178039 -1.724817 10 6 0 -0.230106 -0.849712 1.445929 11 1 0 0.448498 -0.251095 2.058006 12 1 0 -1.219887 -0.802347 1.908610 13 1 0 0.110653 -1.887255 1.457272 14 17 0 -0.787189 1.369582 -0.005660 15 1 0 -1.392600 -0.832219 -1.817391 16 1 0 -1.044213 -2.225066 -0.773610 17 1 0 -2.318522 -1.073003 -0.330748 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0416437 2.4067507 1.9268908 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.3978401011 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.86D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-13362/113420/Gau-24553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998931 0.008719 -0.014603 0.042988 Ang= 5.30 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -655.320497473 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0002 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 10 NFV= 0 NROrb= 226 NOA= 19 NOB= 19 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.67121467D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 11 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 12 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 13 to 13 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 14 to 14 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 15 to 15 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 16 to 16 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 17 to 17 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 18 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 19 to 19 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 20 to 20 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 21 to 21 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 22 to 22 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 23 to 23 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 24 to 24 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 25 to 25 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 26 to 26 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 27 to 27 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 28 to 28 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 29 to 29 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4178000758D-01 E2= -0.1147179737D+00 alpha-beta T2 = 0.2455703946D+00 E2= -0.7321643555D+00 beta-beta T2 = 0.4178000758D-01 E2= -0.1147179737D+00 ANorm= 0.1152879183D+01 E2 = -0.9616003029D+00 EUMP2 = -0.65628209777622D+03 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.61D-03 Max=2.55D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.14D-04 Max=7.24D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.05D-04 Max=2.61D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.13D-05 Max=6.03D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.47D-05 Max=1.21D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.25D-06 Max=4.93D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.71D-07 Max=9.43D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.85D-07 Max=3.22D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.69D-08 Max=9.64D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.81D-08 Max=1.76D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.45D-09 Max=4.75D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.21D-09 Max=1.61D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.96D-10 Max=5.09D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.16D-11 Max=1.27D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.21D-11 Max=2.15D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003072170 0.005253982 0.003648528 2 6 0.009640852 -0.016845859 -0.005790792 3 6 -0.001091050 0.005501634 -0.005075748 4 6 -0.000286413 -0.000473948 0.004289990 5 1 -0.000394708 -0.000009306 -0.000692881 6 1 -0.000235577 -0.000200297 -0.000663126 7 1 0.000028488 0.000249064 -0.000747721 8 1 0.000230517 -0.001002001 0.000128485 9 1 -0.001055815 -0.000979714 0.000856830 10 6 -0.004255643 0.004406102 0.001469285 11 1 0.001100608 0.000769780 -0.001193812 12 1 0.001193744 0.000147874 -0.000333610 13 1 0.000699937 -0.000801179 -0.000403282 14 17 -0.003792276 0.006195632 0.001592702 15 1 0.000177163 -0.000720150 0.001220924 16 1 0.000618179 -0.001033413 0.000469725 17 1 0.000494163 -0.000458201 0.001224505 ------------------------------------------------------------------- Cartesian Forces: Max 0.016845859 RMS 0.003567165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007405111 RMS 0.001492343 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -5.63D-03 DEPred=-5.45D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 1.4270D+00 1.1966D+00 Trust test= 1.03D+00 RLast= 3.99D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00241 0.03080 Eigenvalues --- 0.04449 0.04805 0.05296 0.05378 0.05454 Eigenvalues --- 0.05497 0.05582 0.05626 0.06629 0.06768 Eigenvalues --- 0.09060 0.12685 0.15819 0.15891 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16037 Eigenvalues --- 0.16154 0.17677 0.17966 0.22878 0.27003 Eigenvalues --- 0.28519 0.29148 0.29742 0.34644 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34900 0.35307 0.36787 RFO step: Lambda=-1.15006458D-03 EMin= 2.36021950D-03 Quartic linear search produced a step of 0.25790. Iteration 1 RMS(Cart)= 0.03161303 RMS(Int)= 0.00081427 Iteration 2 RMS(Cart)= 0.00108969 RMS(Int)= 0.00046632 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00046632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89784 -0.00662 0.00132 -0.03268 -0.03136 2.86647 R2 2.06634 -0.00091 -0.00011 -0.00303 -0.00314 2.06320 R3 2.06315 0.00099 -0.00034 0.00419 0.00385 2.06699 R4 2.06618 -0.00094 -0.00004 -0.00320 -0.00324 2.06294 R5 2.90410 -0.00326 0.00150 -0.01708 -0.01558 2.88853 R6 2.88813 -0.00320 0.00031 -0.01665 -0.01635 2.87178 R7 3.39377 0.00741 0.01461 0.03393 0.04855 3.44231 R8 2.86991 0.00210 -0.00135 0.00822 0.00687 2.87678 R9 2.06976 0.00086 -0.00023 0.00400 0.00377 2.07352 R10 2.07455 -0.00160 0.00046 -0.00558 -0.00512 2.06942 R11 2.06548 -0.00056 0.00052 -0.00219 -0.00166 2.06382 R12 2.06328 -0.00032 -0.00032 -0.00074 -0.00107 2.06221 R13 2.06448 -0.00053 -0.00035 -0.00141 -0.00176 2.06271 R14 2.06446 -0.00132 -0.00032 -0.00447 -0.00479 2.05967 R15 2.06662 -0.00096 0.00025 -0.00344 -0.00319 2.06343 R16 2.06382 0.00112 -0.00051 0.00484 0.00433 2.06815 A1 1.93880 -0.00092 0.00119 -0.00612 -0.00497 1.93383 A2 1.91299 -0.00091 -0.00388 -0.00653 -0.01045 1.90254 A3 1.93714 -0.00086 0.00145 -0.00546 -0.00403 1.93311 A4 1.89618 0.00075 0.00041 0.00277 0.00313 1.89931 A5 1.88293 0.00126 0.00149 0.01138 0.01286 1.89579 A6 1.89469 0.00078 -0.00059 0.00461 0.00398 1.89866 A7 1.90574 -0.00005 0.02068 -0.00234 0.01646 1.92220 A8 1.91243 0.00072 0.01627 0.00665 0.02099 1.93343 A9 1.89688 -0.00093 -0.00690 -0.02188 -0.02773 1.86915 A10 1.93420 0.00185 0.00540 0.02667 0.02954 1.96374 A11 1.91286 -0.00062 -0.01770 -0.00244 -0.01971 1.89315 A12 1.90134 -0.00102 -0.01543 -0.00759 -0.02259 1.87875 A13 2.03602 -0.00232 -0.00795 -0.00427 -0.01239 2.02363 A14 1.85255 0.00093 -0.00252 0.00243 -0.00047 1.85208 A15 1.88140 0.00059 0.00875 -0.00542 0.00334 1.88474 A16 1.91864 0.00024 -0.00494 0.00140 -0.00381 1.91484 A17 1.91159 0.00079 -0.00193 0.00689 0.00509 1.91668 A18 1.85460 -0.00005 0.01116 -0.00108 0.01007 1.86467 A19 1.92422 -0.00050 0.00324 -0.00498 -0.00172 1.92251 A20 1.94310 -0.00060 -0.00430 -0.00024 -0.00459 1.93851 A21 1.95809 -0.00060 -0.00406 0.00006 -0.00406 1.95403 A22 1.87851 0.00066 0.00294 0.00262 0.00558 1.88409 A23 1.87112 0.00060 0.00397 0.00003 0.00402 1.87514 A24 1.88550 0.00056 -0.00114 0.00275 0.00148 1.88698 A25 1.95633 -0.00143 -0.00137 -0.00816 -0.00960 1.94673 A26 1.93028 -0.00035 0.00516 -0.00426 0.00090 1.93119 A27 1.90585 -0.00003 -0.00545 0.00207 -0.00343 1.90242 A28 1.87698 0.00116 0.00292 0.00802 0.01092 1.88790 A29 1.89751 0.00056 -0.00224 0.00341 0.00105 1.89856 A30 1.89562 0.00015 0.00123 -0.00075 0.00051 1.89614 D1 -1.02656 0.00157 0.01693 0.02132 0.03870 -0.98786 D2 3.13521 -0.00113 -0.00889 -0.01425 -0.02365 3.11156 D3 1.05934 0.00024 0.00402 0.00405 0.00809 1.06743 D4 1.06904 0.00132 0.01566 0.01663 0.03275 1.10179 D5 -1.05239 -0.00137 -0.01016 -0.01894 -0.02959 -1.08198 D6 -3.12825 0.00000 0.00275 -0.00064 0.00215 -3.12610 D7 -3.12146 0.00117 0.01333 0.01468 0.02848 -3.09298 D8 1.04030 -0.00152 -0.01249 -0.02088 -0.03387 1.00643 D9 -1.03556 -0.00016 0.00042 -0.00259 -0.00213 -1.03769 D10 -3.14057 -0.00094 -0.00705 0.02330 0.01583 -3.12474 D11 -0.99653 -0.00146 -0.02144 0.02418 0.00240 -0.99413 D12 0.98477 -0.00081 -0.00607 0.02163 0.01525 1.00003 D13 -1.03239 0.00108 0.02696 0.04689 0.07399 -0.95840 D14 1.11166 0.00057 0.01257 0.04777 0.06056 1.17222 D15 3.09296 0.00122 0.02794 0.04522 0.07341 -3.11681 D16 1.06663 0.00059 -0.00145 0.05278 0.05142 1.11805 D17 -3.07251 0.00008 -0.01584 0.05366 0.03799 -3.03452 D18 -1.09121 0.00073 -0.00047 0.05111 0.05084 -1.04037 D19 -3.07293 0.00082 -0.00365 0.02348 0.02015 -3.05279 D20 -0.97850 0.00110 0.00261 0.02528 0.02819 -0.95030 D21 1.10653 0.00106 0.00392 0.02305 0.02722 1.13375 D22 1.10604 -0.00075 -0.04063 0.00506 -0.03576 1.07028 D23 -3.08271 -0.00048 -0.03437 0.00686 -0.02772 -3.11042 D24 -0.99768 -0.00052 -0.03305 0.00463 -0.02868 -1.02637 D25 -0.99983 -0.00049 -0.01103 -0.00367 -0.01474 -1.01457 D26 1.09461 -0.00021 -0.00477 -0.00187 -0.00669 1.08792 D27 -3.10355 -0.00026 -0.00345 -0.00410 -0.00766 -3.11121 D28 -3.11107 0.00003 -0.01321 0.01518 0.00203 -3.10903 D29 -1.02744 0.00014 -0.01013 0.01505 0.00494 -1.02250 D30 1.08806 0.00001 -0.01780 0.01847 0.00076 1.08882 D31 1.06272 0.00028 0.00061 0.01391 0.01444 1.07715 D32 -3.13684 0.00039 0.00369 0.01378 0.01734 -3.11950 D33 -1.02134 0.00026 -0.00398 0.01719 0.01317 -1.00817 D34 -0.96882 -0.00025 -0.00896 0.01041 0.00148 -0.96734 D35 1.11481 -0.00014 -0.00588 0.01027 0.00438 1.11919 D36 -3.05288 -0.00027 -0.01355 0.01369 0.00021 -3.05267 Item Value Threshold Converged? Maximum Force 0.007405 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.096505 0.001800 NO RMS Displacement 0.031729 0.001200 NO Predicted change in Energy=-8.071145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032853 -0.032372 0.006285 2 6 0 -0.005549 -0.049406 1.522575 3 6 0 1.414187 0.012400 2.085576 4 6 0 1.530936 -0.020365 3.603066 5 1 0 2.578229 0.061665 3.901706 6 1 0 0.985947 0.809281 4.056452 7 1 0 1.143157 -0.950612 4.022267 8 1 0 1.950246 -0.842514 1.654597 9 1 0 1.893496 0.916581 1.695772 10 6 0 -0.780281 -1.254836 2.028705 11 1 0 -0.892195 -1.232271 3.112642 12 1 0 -1.777081 -1.286319 1.584078 13 1 0 -0.243459 -2.166566 1.748844 14 17 0 -0.901995 1.445239 2.052314 15 1 0 0.563260 0.849571 -0.358235 16 1 0 0.552416 -0.927728 -0.346992 17 1 0 -0.977815 -0.026595 -0.406320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516873 0.000000 3 C 2.496706 1.528542 0.000000 4 C 3.896310 2.586517 1.522327 0.000000 5 H 4.654255 3.514045 2.157719 1.092125 0.000000 6 H 4.245071 2.853233 2.168585 1.091277 1.765853 7 H 4.266621 2.894850 2.179822 1.091541 1.760304 8 H 2.655120 2.114613 1.097261 2.155987 2.502279 9 H 2.686424 2.137639 1.095092 2.155710 2.462902 10 C 2.499158 1.519683 2.534721 3.056837 4.064590 11 H 3.456143 2.171088 2.814866 2.753325 3.786917 12 H 2.708814 2.161494 3.481718 4.077000 5.114409 13 H 2.769051 2.142466 2.758455 3.345563 4.190674 14 Cl 2.691377 1.821593 2.723753 3.236044 4.176899 15 H 1.091801 2.160821 2.719768 4.169542 4.777864 16 H 1.093806 2.139639 2.746612 4.169384 4.809808 17 H 1.091662 2.160198 3.454379 4.729592 5.586799 6 7 8 9 10 6 H 0.000000 7 H 1.767232 0.000000 8 H 3.070376 2.503785 0.000000 9 H 2.531397 3.076036 1.760492 0.000000 10 C 3.389970 2.786836 2.786708 3.460488 0.000000 11 H 2.930211 2.247090 3.218273 3.792778 1.089932 12 H 4.258931 3.819065 3.754318 4.282333 1.091923 13 H 3.961333 2.927405 2.564047 3.751691 1.094418 14 Cl 2.825834 3.715302 3.677944 2.867293 2.702919 15 H 4.435059 4.771345 2.972940 2.448052 3.454144 16 H 4.753469 4.409073 2.442857 3.061512 2.743541 17 H 4.946856 4.996470 3.672417 3.681412 2.734400 11 12 13 14 15 11 H 0.000000 12 H 1.767046 0.000000 13 H 1.775868 1.775944 0.000000 14 Cl 2.879836 2.906274 3.683870 0.000000 15 H 4.301093 3.716422 3.766650 2.883147 0.000000 16 H 3.761478 3.046994 2.561380 3.674636 1.777367 17 H 3.720763 2.487451 3.124658 2.866517 1.773384 16 17 16 H 0.000000 17 H 1.776842 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305860 -1.183964 -0.767666 2 6 0 -0.268479 -0.386101 -0.000752 3 6 0 1.084560 -0.465771 -0.707418 4 6 0 2.232250 0.273689 -0.034004 5 1 0 3.141276 0.182335 -0.632388 6 1 0 2.005444 1.335745 0.073139 7 1 0 2.451174 -0.128267 0.956938 8 1 0 1.326116 -1.533414 -0.783392 9 1 0 0.954224 -0.096477 -1.730092 10 6 0 -0.197125 -0.844872 1.446270 11 1 0 0.479480 -0.221566 2.030777 12 1 0 -1.184048 -0.805497 1.911811 13 1 0 0.162298 -1.878184 1.475148 14 17 0 -0.819328 1.350206 -0.002959 15 1 0 -1.378956 -0.834332 -1.799384 16 1 0 -1.012953 -2.237813 -0.772098 17 1 0 -2.287552 -1.093921 -0.298732 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0646312 2.4054966 1.9383584 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.8451469263 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.85D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-13362/113420/Gau-24553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.001926 -0.002742 -0.009561 Ang= -1.16 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -655.321487585 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0001 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 10 NFV= 0 NROrb= 226 NOA= 19 NOB= 19 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.66849463D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 11 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 12 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 13 to 13 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 14 to 14 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 15 to 15 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 16 to 16 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 17 to 17 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 18 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 19 to 19 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 20 to 20 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 21 to 21 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 22 to 22 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 23 to 23 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 24 to 24 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 25 to 25 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 26 to 26 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 27 to 27 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 28 to 28 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 29 to 29 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4178215980D-01 E2= -0.1147747402D+00 alpha-beta T2 = 0.2453641393D+00 E2= -0.7319322943D+00 beta-beta T2 = 0.4178215980D-01 E2= -0.1147747402D+00 ANorm= 0.1152791594D+01 E2 = -0.9614817748D+00 EUMP2 = -0.65628296936010D+03 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.63D-03 Max=2.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.25D-04 Max=7.17D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-04 Max=2.85D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.26D-05 Max=6.25D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.61D-05 Max=1.92D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.91D-06 Max=8.52D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-06 Max=1.20D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.23D-07 Max=3.39D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.17D-08 Max=8.63D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.82D-08 Max=1.86D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.37D-09 Max=4.78D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-09 Max=1.34D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.89D-10 Max=4.42D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.16D-11 Max=1.26D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.32D-11 Max=2.31D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387715 0.000646962 -0.001112139 2 6 0.001530586 -0.002428599 0.000695716 3 6 -0.000507918 0.000210068 -0.001161598 4 6 0.000263875 0.000002871 0.001618640 5 1 -0.000088851 0.000099275 -0.000115238 6 1 -0.000066608 0.000089575 -0.000239550 7 1 0.000294036 -0.000106235 -0.000394425 8 1 0.000410786 0.000124154 0.000293100 9 1 -0.000186426 -0.000485206 0.000076389 10 6 -0.000529090 0.000322708 0.000596016 11 1 -0.000094531 -0.000159374 -0.000057701 12 1 0.000451558 0.000080725 -0.000284126 13 1 -0.000071598 -0.000382851 0.000161185 14 17 -0.001382217 0.002432791 0.001047792 15 1 0.000056029 -0.000302322 -0.000218630 16 1 0.000032987 -0.000041242 -0.000656710 17 1 0.000275096 -0.000103299 -0.000248720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002432791 RMS 0.000723135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002981070 RMS 0.000489004 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -8.72D-04 DEPred=-8.07D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 2.0124D+00 6.1367D-01 Trust test= 1.08D+00 RLast= 2.05D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00240 0.00243 0.03163 Eigenvalues --- 0.03927 0.04508 0.05342 0.05416 0.05488 Eigenvalues --- 0.05520 0.05676 0.05688 0.06744 0.07044 Eigenvalues --- 0.08882 0.12654 0.15717 0.15963 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.16087 Eigenvalues --- 0.16368 0.18106 0.18490 0.22912 0.26616 Eigenvalues --- 0.28603 0.28742 0.30542 0.34575 0.34794 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34822 0.34858 0.35249 0.36481 RFO step: Lambda=-1.65707796D-04 EMin= 2.34130061D-03 Quartic linear search produced a step of 0.09242. Iteration 1 RMS(Cart)= 0.02265969 RMS(Int)= 0.00042193 Iteration 2 RMS(Cart)= 0.00044130 RMS(Int)= 0.00003229 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86647 0.00224 -0.00290 0.00791 0.00501 2.87149 R2 2.06320 -0.00014 -0.00029 -0.00043 -0.00072 2.06248 R3 2.06699 0.00026 0.00036 0.00083 0.00118 2.06818 R4 2.06294 -0.00016 -0.00030 -0.00049 -0.00079 2.06215 R5 2.88853 0.00014 -0.00144 -0.00088 -0.00232 2.88621 R6 2.87178 0.00037 -0.00151 0.00036 -0.00116 2.87063 R7 3.44231 0.00298 0.00449 0.01202 0.01650 3.45882 R8 2.87678 0.00090 0.00064 0.00245 0.00309 2.87987 R9 2.07352 -0.00001 0.00035 0.00009 0.00044 2.07396 R10 2.06942 -0.00051 -0.00047 -0.00147 -0.00194 2.06748 R11 2.06382 -0.00011 -0.00015 -0.00025 -0.00040 2.06341 R12 2.06221 0.00000 -0.00010 0.00011 0.00002 2.06223 R13 2.06271 -0.00017 -0.00016 -0.00034 -0.00051 2.06221 R14 2.05967 -0.00005 -0.00044 -0.00002 -0.00046 2.05921 R15 2.06343 -0.00030 -0.00029 -0.00089 -0.00118 2.06225 R16 2.06815 0.00024 0.00040 0.00077 0.00117 2.06932 A1 1.93383 0.00021 -0.00046 0.00212 0.00165 1.93548 A2 1.90254 0.00072 -0.00097 0.00415 0.00317 1.90571 A3 1.93311 0.00030 -0.00037 0.00291 0.00253 1.93564 A4 1.89931 -0.00051 0.00029 -0.00409 -0.00381 1.89550 A5 1.89579 -0.00024 0.00119 -0.00159 -0.00041 1.89538 A6 1.89866 -0.00052 0.00037 -0.00376 -0.00340 1.89526 A7 1.92220 -0.00014 0.00152 0.00250 0.00385 1.92605 A8 1.93343 0.00003 0.00194 0.00375 0.00554 1.93897 A9 1.86915 0.00007 -0.00256 -0.00242 -0.00494 1.86421 A10 1.96374 0.00038 0.00273 0.00447 0.00708 1.97082 A11 1.89315 -0.00019 -0.00182 -0.00499 -0.00676 1.88639 A12 1.87875 -0.00018 -0.00209 -0.00405 -0.00607 1.87267 A13 2.02363 0.00034 -0.00114 0.00218 0.00103 2.02466 A14 1.85208 0.00042 -0.00004 0.00603 0.00598 1.85806 A15 1.88474 -0.00033 0.00031 -0.00302 -0.00271 1.88203 A16 1.91484 -0.00043 -0.00035 -0.00131 -0.00168 1.91316 A17 1.91668 0.00002 0.00047 -0.00119 -0.00072 1.91596 A18 1.86467 -0.00003 0.00093 -0.00294 -0.00201 1.86266 A19 1.92251 -0.00004 -0.00016 -0.00029 -0.00045 1.92206 A20 1.93851 -0.00025 -0.00042 -0.00127 -0.00169 1.93681 A21 1.95403 -0.00038 -0.00037 -0.00236 -0.00274 1.95129 A22 1.88409 0.00014 0.00052 0.00079 0.00131 1.88540 A23 1.87514 0.00015 0.00037 0.00010 0.00047 1.87561 A24 1.88698 0.00041 0.00014 0.00323 0.00336 1.89034 A25 1.94673 0.00031 -0.00089 0.00328 0.00239 1.94912 A26 1.93119 -0.00058 0.00008 -0.00369 -0.00360 1.92758 A27 1.90242 0.00048 -0.00032 0.00246 0.00214 1.90456 A28 1.88790 0.00016 0.00101 0.00104 0.00206 1.88996 A29 1.89856 -0.00031 0.00010 -0.00128 -0.00119 1.89736 A30 1.89614 -0.00008 0.00005 -0.00194 -0.00189 1.89424 D1 -0.98786 0.00028 0.00358 0.01627 0.01986 -0.96800 D2 3.11156 -0.00014 -0.00219 0.00604 0.00384 3.11539 D3 1.06743 0.00002 0.00075 0.01027 0.01102 1.07845 D4 1.10179 0.00023 0.00303 0.01516 0.01819 1.11999 D5 -1.08198 -0.00018 -0.00273 0.00492 0.00217 -1.07981 D6 -3.12610 -0.00003 0.00020 0.00916 0.00936 -3.11674 D7 -3.09298 0.00023 0.00263 0.01493 0.01757 -3.07541 D8 1.00643 -0.00018 -0.00313 0.00470 0.00155 1.00798 D9 -1.03769 -0.00003 -0.00020 0.00893 0.00874 -1.02895 D10 -3.12474 -0.00010 0.00146 -0.00776 -0.00632 -3.13107 D11 -0.99413 -0.00012 0.00022 -0.00348 -0.00328 -0.99740 D12 1.00003 -0.00010 0.00141 -0.00533 -0.00394 0.99609 D13 -0.95840 0.00011 0.00684 0.00223 0.00909 -0.94931 D14 1.17222 0.00010 0.00560 0.00651 0.01214 1.18435 D15 -3.11681 0.00011 0.00678 0.00466 0.01147 -3.10534 D16 1.11805 0.00000 0.00475 -0.00336 0.00139 1.11943 D17 -3.03452 -0.00002 0.00351 0.00092 0.00444 -3.03009 D18 -1.04037 0.00000 0.00470 -0.00093 0.00377 -1.03660 D19 -3.05279 0.00017 0.00186 0.04148 0.04337 -3.00941 D20 -0.95030 0.00019 0.00261 0.04249 0.04512 -0.90518 D21 1.13375 0.00004 0.00252 0.03940 0.04195 1.17570 D22 1.07028 0.00005 -0.00331 0.03211 0.02877 1.09905 D23 -3.11042 0.00007 -0.00256 0.03312 0.03052 -3.07991 D24 -1.02637 -0.00008 -0.00265 0.03003 0.02734 -0.99903 D25 -1.01457 0.00017 -0.00136 0.03826 0.03690 -0.97767 D26 1.08792 0.00019 -0.00062 0.03926 0.03865 1.12656 D27 -3.11121 0.00004 -0.00071 0.03618 0.03547 -3.07574 D28 -3.10903 0.00028 0.00019 0.04241 0.04260 -3.06644 D29 -1.02250 0.00028 0.00046 0.04240 0.04286 -0.97964 D30 1.08882 0.00036 0.00007 0.04401 0.04408 1.13291 D31 1.07715 -0.00018 0.00133 0.03398 0.03532 1.11247 D32 -3.11950 -0.00018 0.00160 0.03398 0.03558 -3.08392 D33 -1.00817 -0.00009 0.00122 0.03559 0.03681 -0.97137 D34 -0.96734 0.00010 0.00014 0.03902 0.03916 -0.92818 D35 1.11919 0.00009 0.00041 0.03902 0.03942 1.15861 D36 -3.05267 0.00018 0.00002 0.04063 0.04065 -3.01202 Item Value Threshold Converged? Maximum Force 0.002981 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.089117 0.001800 NO RMS Displacement 0.022647 0.001200 NO Predicted change in Energy=-9.108173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030754 -0.030739 0.003430 2 6 0 -0.001274 -0.056193 1.522404 3 6 0 1.417276 0.007792 2.084824 4 6 0 1.535883 -0.024370 3.603823 5 1 0 2.578567 0.102719 3.902036 6 1 0 0.954338 0.779582 4.058101 7 1 0 1.190316 -0.973308 4.017316 8 1 0 1.960979 -0.843021 1.654709 9 1 0 1.891465 0.913670 1.695589 10 6 0 -0.786612 -1.252179 2.032736 11 1 0 -0.928956 -1.209304 3.112236 12 1 0 -1.768951 -1.293313 1.559189 13 1 0 -0.242739 -2.170103 1.786313 14 17 0 -0.893352 1.449470 2.058380 15 1 0 0.573110 0.843933 -0.359880 16 1 0 0.535668 -0.930815 -0.360864 17 1 0 -0.980116 -0.008668 -0.407013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519525 0.000000 3 C 2.501225 1.527316 0.000000 4 C 3.902343 2.587696 1.523962 0.000000 5 H 4.659215 3.513329 2.158672 1.091911 0.000000 6 H 4.236742 2.835749 2.168823 1.091285 1.766528 7 H 4.283025 2.913001 2.179127 1.091273 1.760217 8 H 2.666888 2.118263 1.097495 2.156372 2.515217 9 H 2.686551 2.133797 1.094063 2.155856 2.449113 10 C 2.505611 1.519072 2.539166 3.061016 4.080988 11 H 3.460453 2.172056 2.835790 2.778698 3.827258 12 H 2.693217 2.157893 3.481553 4.088114 5.132129 13 H 2.798276 2.143961 2.754630 3.327313 4.195446 14 Cl 2.695888 1.830327 2.723626 3.234468 4.155361 15 H 1.091419 2.164056 2.718148 4.170351 4.768143 16 H 1.094433 2.144753 2.763983 4.188175 4.838795 17 H 1.091242 2.164034 3.457891 4.734692 5.589681 6 7 8 9 10 6 H 0.000000 7 H 1.769173 0.000000 8 H 3.069603 2.488535 0.000000 9 H 2.545123 3.072900 1.758541 0.000000 10 C 3.355751 2.815062 2.803493 3.460733 0.000000 11 H 2.897779 2.316501 3.257341 3.803773 1.089688 12 H 4.237660 3.860318 3.758227 4.276451 1.091297 13 H 3.910838 2.909182 2.575819 3.751362 1.095037 14 Cl 2.803853 3.748194 3.683161 2.859005 2.703879 15 H 4.434866 4.779452 2.971627 2.442925 3.459356 16 H 4.756889 4.427057 2.470173 3.077224 2.753365 17 H 4.929574 5.021553 3.687395 3.676633 2.745203 11 12 13 14 15 11 H 0.000000 12 H 1.767656 0.000000 13 H 1.775415 1.774731 0.000000 14 Cl 2.860238 2.922110 3.687632 0.000000 15 H 4.304368 3.706197 3.788954 2.892260 0.000000 16 H 3.779564 3.021469 2.598485 3.682471 1.775143 17 H 3.718771 2.477604 3.166418 2.865634 1.772473 16 17 16 H 0.000000 17 H 1.774848 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316323 -1.179488 -0.767935 2 6 0 -0.268349 -0.392450 0.001009 3 6 0 1.082299 -0.473031 -0.707476 4 6 0 2.234610 0.263353 -0.034885 5 1 0 3.130314 0.207365 -0.656858 6 1 0 1.991538 1.316886 0.113060 7 1 0 2.481871 -0.170919 0.935243 8 1 0 1.326005 -1.539790 -0.791887 9 1 0 0.948733 -0.099002 -1.726905 10 6 0 -0.203366 -0.840196 1.451140 11 1 0 0.447241 -0.196352 2.042407 12 1 0 -1.198259 -0.826017 1.899374 13 1 0 0.182902 -1.863968 1.493516 14 17 0 -0.809558 1.356022 -0.004922 15 1 0 -1.378764 -0.837199 -1.802408 16 1 0 -1.042941 -2.239226 -0.766708 17 1 0 -2.299382 -1.073272 -0.306282 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0539921 2.4025948 1.9357589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.5139444517 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.88D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-13362/113420/Gau-24553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000372 -0.000084 0.002447 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -655.321701488 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0001 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 10 NFV= 0 NROrb= 226 NOA= 19 NOB= 19 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.66692417D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 11 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 12 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 13 to 13 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 14 to 14 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 15 to 15 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 16 to 16 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 17 to 17 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 18 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 19 to 19 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 20 to 20 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 21 to 21 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 22 to 22 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 23 to 23 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 24 to 24 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 25 to 25 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 26 to 26 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 27 to 27 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 28 to 28 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 29 to 29 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4179289785D-01 E2= -0.1147246804D+00 alpha-beta T2 = 0.2455154213D+00 E2= -0.7318857399D+00 beta-beta T2 = 0.4179289785D-01 E2= -0.1147246804D+00 ANorm= 0.1152866522D+01 E2 = -0.9613351006D+00 EUMP2 = -0.65628303658854D+03 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.64D-03 Max=2.71D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.30D-04 Max=7.56D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=2.95D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.34D-05 Max=6.56D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.68D-05 Max=2.22D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.12D-06 Max=9.46D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.10D-06 Max=1.17D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.27D-07 Max=3.07D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.25D-08 Max=8.86D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.83D-08 Max=1.88D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.37D-09 Max=4.67D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-09 Max=1.32D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.86D-10 Max=4.45D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.06D-11 Max=1.28D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.33D-11 Max=2.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206127 -0.000416149 -0.000166249 2 6 -0.000001872 0.000336063 0.000328009 3 6 0.000149120 -0.000042256 -0.000538308 4 6 -0.000137076 -0.000189704 0.000472376 5 1 -0.000020789 0.000010193 -0.000071492 6 1 0.000096640 -0.000008248 -0.000075950 7 1 -0.000160124 -0.000177027 -0.000110811 8 1 -0.000034163 0.000053760 0.000098914 9 1 0.000072272 0.000093836 -0.000071608 10 6 0.000314596 -0.000449342 -0.000122482 11 1 0.000248757 0.000011515 0.000183947 12 1 -0.000151283 0.000015199 -0.000019001 13 1 -0.000115640 -0.000031995 -0.000009097 14 17 -0.000487810 0.000773251 0.000022177 15 1 0.000072037 0.000069671 0.000054826 16 1 0.000021704 -0.000025424 -0.000042258 17 1 -0.000072497 -0.000023342 0.000067006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773251 RMS 0.000221002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000880338 RMS 0.000185198 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.72D-05 DEPred=-9.11D-05 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.0124D+00 5.1074D-01 Trust test= 7.38D-01 RLast= 1.70D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00237 0.00239 0.00348 0.03171 Eigenvalues --- 0.04071 0.04511 0.05354 0.05413 0.05461 Eigenvalues --- 0.05534 0.05658 0.05688 0.06802 0.07105 Eigenvalues --- 0.08844 0.12569 0.15431 0.15962 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16029 0.16082 Eigenvalues --- 0.16374 0.18457 0.18665 0.22817 0.24928 Eigenvalues --- 0.28265 0.28732 0.30740 0.34225 0.34779 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34826 0.34882 0.35371 0.35958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.38850508D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80667 0.19333 Iteration 1 RMS(Cart)= 0.02016194 RMS(Int)= 0.00015554 Iteration 2 RMS(Cart)= 0.00023621 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87149 0.00008 -0.00097 0.00216 0.00119 2.87267 R2 2.06248 0.00007 0.00014 -0.00018 -0.00004 2.06244 R3 2.06818 0.00004 -0.00023 0.00067 0.00045 2.06862 R4 2.06215 0.00004 0.00015 -0.00029 -0.00013 2.06202 R5 2.88621 -0.00015 0.00045 -0.00147 -0.00102 2.88519 R6 2.87063 0.00022 0.00022 -0.00001 0.00021 2.87084 R7 3.45882 0.00088 -0.00319 0.00956 0.00637 3.46518 R8 2.87987 0.00020 -0.00060 0.00202 0.00143 2.88130 R9 2.07396 -0.00010 -0.00009 0.00001 -0.00007 2.07389 R10 2.06748 0.00013 0.00038 -0.00058 -0.00020 2.06728 R11 2.06341 -0.00004 0.00008 -0.00027 -0.00019 2.06322 R12 2.06223 -0.00009 0.00000 -0.00023 -0.00024 2.06199 R13 2.06221 0.00016 0.00010 0.00012 0.00021 2.06242 R14 2.05921 0.00015 0.00009 0.00007 0.00016 2.05937 R15 2.06225 0.00014 0.00023 -0.00021 0.00002 2.06227 R16 2.06932 -0.00003 -0.00023 0.00050 0.00027 2.06959 A1 1.93548 -0.00011 -0.00032 0.00010 -0.00022 1.93527 A2 1.90571 0.00008 -0.00061 0.00168 0.00106 1.90677 A3 1.93564 -0.00012 -0.00049 0.00049 0.00000 1.93564 A4 1.89550 0.00002 0.00074 -0.00152 -0.00079 1.89472 A5 1.89538 0.00011 0.00008 0.00047 0.00055 1.89593 A6 1.89526 0.00002 0.00066 -0.00131 -0.00065 1.89462 A7 1.92605 0.00008 -0.00074 0.00141 0.00068 1.92673 A8 1.93897 0.00012 -0.00107 0.00213 0.00107 1.94004 A9 1.86421 -0.00010 0.00096 -0.00174 -0.00079 1.86342 A10 1.97082 -0.00047 -0.00137 0.00020 -0.00116 1.96966 A11 1.88639 0.00023 0.00131 -0.00104 0.00026 1.88665 A12 1.87267 0.00017 0.00117 -0.00126 -0.00009 1.87258 A13 2.02466 -0.00059 -0.00020 -0.00208 -0.00228 2.02238 A14 1.85806 0.00018 -0.00116 0.00145 0.00029 1.85835 A15 1.88203 0.00022 0.00052 0.00138 0.00191 1.88394 A16 1.91316 0.00000 0.00032 -0.00321 -0.00289 1.91027 A17 1.91596 0.00031 0.00014 0.00264 0.00278 1.91874 A18 1.86266 -0.00008 0.00039 -0.00005 0.00034 1.86301 A19 1.92206 -0.00004 0.00009 -0.00025 -0.00017 1.92189 A20 1.93681 0.00000 0.00033 -0.00093 -0.00060 1.93621 A21 1.95129 -0.00025 0.00053 -0.00265 -0.00212 1.94918 A22 1.88540 0.00002 -0.00025 0.00085 0.00060 1.88600 A23 1.87561 0.00016 -0.00009 0.00119 0.00110 1.87671 A24 1.89034 0.00012 -0.00065 0.00199 0.00134 1.89168 A25 1.94912 -0.00024 -0.00046 -0.00045 -0.00091 1.94821 A26 1.92758 0.00005 0.00070 -0.00093 -0.00024 1.92735 A27 1.90456 0.00016 -0.00041 0.00150 0.00109 1.90564 A28 1.88996 0.00012 -0.00040 0.00188 0.00148 1.89144 A29 1.89736 -0.00002 0.00023 -0.00119 -0.00096 1.89640 A30 1.89424 -0.00006 0.00037 -0.00083 -0.00047 1.89377 D1 -0.96800 -0.00025 -0.00384 0.00666 0.00282 -0.96518 D2 3.11539 0.00022 -0.00074 0.00377 0.00303 3.11842 D3 1.07845 0.00001 -0.00213 0.00517 0.00303 1.08149 D4 1.11999 -0.00024 -0.00352 0.00591 0.00239 1.12238 D5 -1.07981 0.00022 -0.00042 0.00302 0.00260 -1.07720 D6 -3.11674 0.00002 -0.00181 0.00442 0.00261 -3.11413 D7 -3.07541 -0.00023 -0.00340 0.00567 0.00227 -3.07314 D8 1.00798 0.00023 -0.00030 0.00278 0.00248 1.01047 D9 -1.02895 0.00002 -0.00169 0.00418 0.00249 -1.02647 D10 -3.13107 0.00029 0.00122 0.03330 0.03452 -3.09654 D11 -0.99740 0.00004 0.00063 0.02889 0.02952 -0.96788 D12 0.99609 0.00013 0.00076 0.03019 0.03095 1.02704 D13 -0.94931 0.00016 -0.00176 0.03735 0.03559 -0.91372 D14 1.18435 -0.00010 -0.00235 0.03294 0.03059 1.21494 D15 -3.10534 0.00000 -0.00222 0.03424 0.03202 -3.07332 D16 1.11943 0.00024 -0.00027 0.03522 0.03495 1.15438 D17 -3.03009 -0.00002 -0.00086 0.03080 0.02995 -3.00014 D18 -1.03660 0.00008 -0.00073 0.03210 0.03138 -1.00522 D19 -3.00941 -0.00017 -0.00839 -0.00942 -0.01781 -3.02722 D20 -0.90518 -0.00015 -0.00872 -0.00798 -0.01671 -0.92189 D21 1.17570 -0.00010 -0.00811 -0.00864 -0.01675 1.15895 D22 1.09905 -0.00002 -0.00556 -0.01310 -0.01866 1.08039 D23 -3.07991 0.00001 -0.00590 -0.01166 -0.01756 -3.09746 D24 -0.99903 0.00006 -0.00529 -0.01232 -0.01760 -1.01663 D25 -0.97767 -0.00014 -0.00713 -0.01110 -0.01823 -0.99590 D26 1.12656 -0.00011 -0.00747 -0.00966 -0.01713 1.10943 D27 -3.07574 -0.00006 -0.00686 -0.01032 -0.01718 -3.09292 D28 -3.06644 -0.00012 -0.00823 0.00539 -0.00284 -3.06928 D29 -0.97964 -0.00012 -0.00829 0.00570 -0.00259 -0.98223 D30 1.13291 -0.00013 -0.00852 0.00577 -0.00275 1.13016 D31 1.11247 0.00006 -0.00683 0.00744 0.00060 1.11308 D32 -3.08392 0.00006 -0.00688 0.00774 0.00086 -3.08306 D33 -0.97137 0.00005 -0.00712 0.00782 0.00070 -0.97067 D34 -0.92818 -0.00002 -0.00757 0.00783 0.00026 -0.92792 D35 1.15861 -0.00001 -0.00762 0.00814 0.00052 1.15913 D36 -3.01202 -0.00003 -0.00786 0.00822 0.00036 -3.01166 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.060715 0.001800 NO RMS Displacement 0.020159 0.001200 NO Predicted change in Energy=-2.600435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033676 -0.040819 -0.000745 2 6 0 -0.000370 -0.049635 1.519001 3 6 0 1.416435 0.022725 2.083334 4 6 0 1.531597 -0.040064 3.602399 5 1 0 2.571951 0.092568 3.905913 6 1 0 0.939428 0.747453 4.071208 7 1 0 1.195424 -1.002200 3.992790 8 1 0 1.971200 -0.813938 1.639895 9 1 0 1.880718 0.940912 1.711697 10 6 0 -0.784037 -1.240954 2.042967 11 1 0 -0.911395 -1.193732 3.124243 12 1 0 -1.772268 -1.279545 1.581597 13 1 0 -0.247635 -2.162564 1.793313 14 17 0 -0.897691 1.463366 2.036769 15 1 0 0.577620 0.829214 -0.372652 16 1 0 0.538276 -0.945084 -0.355688 17 1 0 -0.976576 -0.022551 -0.412709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520153 0.000000 3 C 2.501888 1.526776 0.000000 4 C 3.902104 2.586032 1.524718 0.000000 5 H 4.660752 3.512037 2.159141 1.091810 0.000000 6 H 4.245299 2.834137 2.168965 1.091159 1.766728 7 H 4.268751 2.908081 2.178381 1.091386 1.760935 8 H 2.653942 2.117986 1.097455 2.154891 2.513463 9 H 2.703298 2.134668 1.093956 2.158461 2.451953 10 C 2.507137 1.519182 2.537832 3.039100 4.063435 11 H 3.462357 2.171571 2.825252 2.743683 3.794638 12 H 2.701792 2.157827 3.480729 4.066384 5.114429 13 H 2.792772 2.144960 2.762015 3.308091 4.183153 14 Cl 2.698422 1.833696 2.726314 3.257750 4.172673 15 H 1.091397 2.164440 2.717701 4.179323 4.777669 16 H 1.094669 2.146259 2.767064 4.179976 4.834646 17 H 1.091172 2.164536 3.458147 4.734167 5.590688 6 7 8 9 10 6 H 0.000000 7 H 1.770019 0.000000 8 H 3.068188 2.484630 0.000000 9 H 2.547694 3.073874 1.758648 0.000000 10 C 3.322327 2.788742 2.817115 3.459942 0.000000 11 H 2.844378 2.286864 3.264488 3.787860 1.089774 12 H 4.202402 3.833793 3.772763 4.276875 1.091308 13 H 3.881510 2.875164 2.601068 3.764055 1.095180 14 Cl 2.833104 3.779704 3.684312 2.845731 2.706714 15 H 4.459314 4.774185 2.948280 2.460701 3.460480 16 H 4.756365 4.398223 2.460248 3.103742 2.754922 17 H 4.936547 5.008565 3.678160 3.688562 2.748077 11 12 13 14 15 11 H 0.000000 12 H 1.768678 0.000000 13 H 1.774989 1.774556 0.000000 14 Cl 2.871055 2.914726 3.691775 0.000000 15 H 4.305548 3.713210 3.784598 2.895513 0.000000 16 H 3.778000 3.033735 2.591933 3.685984 1.774816 17 H 3.726385 2.488055 3.158725 2.866028 1.772747 16 17 16 H 0.000000 17 H 1.774569 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293185 -1.213934 -0.753297 2 6 0 -0.258130 -0.394993 0.000933 3 6 0 1.085681 -0.439667 -0.722408 4 6 0 2.234286 0.293405 -0.038248 5 1 0 3.126149 0.264143 -0.667352 6 1 0 1.979056 1.339496 0.138328 7 1 0 2.491752 -0.164327 0.918474 8 1 0 1.344015 -1.500439 -0.833923 9 1 0 0.938615 -0.043378 -1.731401 10 6 0 -0.162101 -0.834887 1.451858 11 1 0 0.491881 -0.180276 2.027532 12 1 0 -1.149169 -0.830681 1.917294 13 1 0 0.237433 -1.853744 1.493352 14 17 0 -0.850451 1.340394 -0.004379 15 1 0 -1.375226 -0.878784 -1.788716 16 1 0 -0.992447 -2.266478 -0.750565 17 1 0 -2.273704 -1.131773 -0.281611 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0632761 2.3888033 1.9306144 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.3051795470 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.91D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-13362/113420/Gau-24553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000499 -0.003613 -0.010973 Ang= 1.33 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -655.321710024 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0002 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 10 NFV= 0 NROrb= 226 NOA= 19 NOB= 19 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.65000856D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 11 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 12 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 13 to 13 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 14 to 14 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 15 to 15 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 16 to 16 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 17 to 17 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 18 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 19 to 19 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 20 to 20 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 21 to 21 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 22 to 22 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 23 to 23 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 24 to 24 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 25 to 25 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 26 to 26 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 27 to 27 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 28 to 28 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 29 to 29 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4179863413D-01 E2= -0.1147124344D+00 alpha-beta T2 = 0.2455891193D+00 E2= -0.7319075218D+00 beta-beta T2 = 0.4179863413D-01 E2= -0.1147124344D+00 ANorm= 0.1152903460D+01 E2 = -0.9613323905D+00 EUMP2 = -0.65628304241453D+03 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.64D-03 Max=2.78D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.32D-04 Max=7.72D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.12D-04 Max=3.00D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.36D-05 Max=6.54D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.70D-05 Max=2.37D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.20D-06 Max=9.79D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.12D-06 Max=1.17D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.29D-07 Max=2.97D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.29D-08 Max=8.82D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.84D-08 Max=1.94D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.39D-09 Max=4.54D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-09 Max=1.28D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.83D-10 Max=4.50D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.00D-11 Max=1.28D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.32D-11 Max=2.56D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150696 -0.000426466 0.000090592 2 6 -0.000412799 0.000591272 0.000053104 3 6 0.000343221 -0.000419262 -0.000061371 4 6 -0.000097933 0.000096079 -0.000135650 5 1 -0.000012794 0.000062513 0.000015450 6 1 -0.000064572 0.000098288 0.000108768 7 1 0.000055406 0.000066822 -0.000019821 8 1 -0.000063273 0.000004833 0.000003191 9 1 0.000075757 0.000044379 -0.000066889 10 6 0.000096300 -0.000267658 -0.000316512 11 1 -0.000072283 0.000070123 -0.000027943 12 1 -0.000118316 -0.000037027 -0.000017675 13 1 0.000032842 0.000114116 0.000012057 14 17 0.000220756 -0.000301932 0.000084728 15 1 0.000031066 0.000152296 0.000052948 16 1 -0.000044742 0.000083098 0.000179206 17 1 -0.000119333 0.000068528 0.000045816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591272 RMS 0.000176143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368777 RMS 0.000111005 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.83D-06 DEPred=-2.60D-05 R= 2.24D-01 Trust test= 2.24D-01 RLast= 1.11D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00237 0.00270 0.00519 0.03394 Eigenvalues --- 0.03787 0.04521 0.05374 0.05412 0.05462 Eigenvalues --- 0.05541 0.05653 0.05688 0.06787 0.07102 Eigenvalues --- 0.08794 0.12559 0.15040 0.15961 0.15982 Eigenvalues --- 0.16000 0.16000 0.16012 0.16023 0.16104 Eigenvalues --- 0.16551 0.18599 0.19024 0.21741 0.24544 Eigenvalues --- 0.28316 0.28719 0.30433 0.34099 0.34781 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34819 0.34878 0.34969 0.35223 0.35525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.45688611D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52245 0.38958 0.08797 Iteration 1 RMS(Cart)= 0.01200577 RMS(Int)= 0.00005956 Iteration 2 RMS(Cart)= 0.00008882 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87267 -0.00037 -0.00101 0.00026 -0.00075 2.87192 R2 2.06244 0.00012 0.00008 0.00019 0.00027 2.06272 R3 2.06862 -0.00015 -0.00032 -0.00004 -0.00036 2.06826 R4 2.06202 0.00009 0.00013 0.00011 0.00024 2.06226 R5 2.88519 0.00016 0.00069 -0.00006 0.00064 2.88582 R6 2.87084 0.00001 0.00000 0.00034 0.00034 2.87118 R7 3.46518 -0.00033 -0.00449 0.00160 -0.00289 3.46229 R8 2.88130 -0.00005 -0.00095 0.00058 -0.00038 2.88092 R9 2.07389 -0.00004 0.00000 -0.00015 -0.00016 2.07373 R10 2.06728 0.00009 0.00027 0.00010 0.00037 2.06764 R11 2.06322 0.00000 0.00013 -0.00009 0.00004 2.06326 R12 2.06199 0.00015 0.00011 0.00011 0.00022 2.06221 R13 2.06242 -0.00008 -0.00006 0.00002 -0.00004 2.06238 R14 2.05937 -0.00002 -0.00004 0.00012 0.00008 2.05946 R15 2.06227 0.00012 0.00009 0.00023 0.00032 2.06259 R16 2.06959 -0.00008 -0.00023 -0.00005 -0.00028 2.06931 A1 1.93527 -0.00010 -0.00004 -0.00049 -0.00054 1.93473 A2 1.90677 -0.00015 -0.00079 0.00025 -0.00054 1.90624 A3 1.93564 -0.00008 -0.00022 -0.00029 -0.00052 1.93512 A4 1.89472 0.00014 0.00071 0.00010 0.00081 1.89553 A5 1.89593 0.00007 -0.00023 0.00024 0.00002 1.89594 A6 1.89462 0.00014 0.00061 0.00022 0.00083 1.89544 A7 1.92673 -0.00008 -0.00066 -0.00040 -0.00106 1.92567 A8 1.94004 -0.00027 -0.00100 -0.00068 -0.00168 1.93836 A9 1.86342 0.00018 0.00081 0.00059 0.00141 1.86482 A10 1.96966 0.00028 -0.00007 -0.00038 -0.00044 1.96922 A11 1.88665 -0.00013 0.00047 0.00028 0.00075 1.88740 A12 1.87258 0.00002 0.00058 0.00071 0.00129 1.87386 A13 2.02238 -0.00013 0.00100 -0.00152 -0.00052 2.02186 A14 1.85835 0.00001 -0.00066 0.00068 0.00002 1.85837 A15 1.88394 0.00004 -0.00067 0.00052 -0.00015 1.88379 A16 1.91027 0.00016 0.00153 -0.00024 0.00129 1.91156 A17 1.91874 -0.00006 -0.00126 0.00058 -0.00069 1.91805 A18 1.86301 -0.00003 0.00001 0.00009 0.00010 1.86311 A19 1.92189 0.00000 0.00012 -0.00014 -0.00002 1.92188 A20 1.93621 0.00006 0.00044 -0.00007 0.00036 1.93658 A21 1.94918 0.00001 0.00125 -0.00097 0.00028 1.94946 A22 1.88600 -0.00005 -0.00040 0.00000 -0.00040 1.88559 A23 1.87671 0.00000 -0.00057 0.00056 0.00000 1.87670 A24 1.89168 -0.00002 -0.00094 0.00068 -0.00026 1.89142 A25 1.94821 -0.00003 0.00023 -0.00059 -0.00037 1.94784 A26 1.92735 0.00009 0.00043 0.00016 0.00059 1.92794 A27 1.90564 -0.00011 -0.00071 0.00029 -0.00042 1.90523 A28 1.89144 -0.00004 -0.00089 0.00044 -0.00045 1.89099 A29 1.89640 0.00007 0.00056 -0.00024 0.00032 1.89672 A30 1.89377 0.00003 0.00039 -0.00005 0.00034 1.89411 D1 -0.96518 0.00005 -0.00309 0.00113 -0.00196 -0.96714 D2 3.11842 -0.00005 -0.00178 0.00243 0.00064 3.11907 D3 1.08149 -0.00004 -0.00242 0.00160 -0.00082 1.08067 D4 1.12238 0.00006 -0.00274 0.00111 -0.00163 1.12074 D5 -1.07720 -0.00004 -0.00143 0.00241 0.00097 -1.07623 D6 -3.11413 -0.00003 -0.00207 0.00157 -0.00049 -3.11463 D7 -3.07314 0.00009 -0.00263 0.00136 -0.00127 -3.07441 D8 1.01047 -0.00001 -0.00132 0.00265 0.00133 1.01180 D9 -1.02647 0.00000 -0.00196 0.00182 -0.00014 -1.02660 D10 -3.09654 -0.00009 -0.01593 -0.00356 -0.01949 -3.11603 D11 -0.96788 0.00005 -0.01381 -0.00433 -0.01814 -0.98602 D12 1.02704 0.00005 -0.01444 -0.00365 -0.01809 1.00895 D13 -0.91372 -0.00030 -0.01780 -0.00505 -0.02285 -0.93657 D14 1.21494 -0.00016 -0.01568 -0.00583 -0.02150 1.19344 D15 -3.07332 -0.00016 -0.01630 -0.00515 -0.02145 -3.09477 D16 1.15438 -0.00019 -0.01681 -0.00421 -0.02102 1.13336 D17 -3.00014 -0.00005 -0.01469 -0.00499 -0.01968 -3.01982 D18 -1.00522 -0.00005 -0.01532 -0.00431 -0.01962 -1.02485 D19 -3.02722 -0.00003 0.00469 -0.00487 -0.00018 -3.02740 D20 -0.92189 -0.00005 0.00401 -0.00459 -0.00059 -0.92247 D21 1.15895 -0.00003 0.00431 -0.00438 -0.00007 1.15888 D22 1.08039 0.00007 0.00638 -0.00352 0.00286 1.08325 D23 -3.09746 0.00005 0.00570 -0.00324 0.00246 -3.09501 D24 -1.01663 0.00007 0.00600 -0.00303 0.00297 -1.01366 D25 -0.99590 0.00006 0.00546 -0.00411 0.00136 -0.99455 D26 1.10943 0.00004 0.00478 -0.00383 0.00095 1.11038 D27 -3.09292 0.00006 0.00508 -0.00362 0.00146 -3.09146 D28 -3.06928 0.00007 -0.00239 0.00324 0.00085 -3.06843 D29 -0.98223 0.00005 -0.00253 0.00310 0.00056 -0.98167 D30 1.13016 0.00007 -0.00257 0.00325 0.00068 1.13084 D31 1.11308 0.00002 -0.00340 0.00358 0.00018 1.11326 D32 -3.08306 0.00000 -0.00354 0.00344 -0.00010 -3.08316 D33 -0.97067 0.00002 -0.00357 0.00359 0.00002 -0.97065 D34 -0.92792 -0.00001 -0.00357 0.00328 -0.00030 -0.92821 D35 1.15913 -0.00003 -0.00372 0.00314 -0.00058 1.15855 D36 -3.01166 -0.00001 -0.00375 0.00329 -0.00046 -3.01212 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.039391 0.001800 NO RMS Displacement 0.012007 0.001200 NO Predicted change in Energy=-1.163848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032346 -0.035422 0.001820 2 6 0 -0.000945 -0.052358 1.521115 3 6 0 1.417180 0.014444 2.083727 4 6 0 1.532085 -0.030043 3.603258 5 1 0 2.573570 0.097909 3.904977 6 1 0 0.946742 0.768298 4.062502 7 1 0 1.188038 -0.984201 4.006115 8 1 0 1.964440 -0.831887 1.649614 9 1 0 1.888888 0.924537 1.701121 10 6 0 -0.783965 -1.247954 2.036768 11 1 0 -0.911469 -1.207865 3.118360 12 1 0 -1.772478 -1.284436 1.575430 13 1 0 -0.246492 -2.167059 1.780914 14 17 0 -0.895906 1.456524 2.049461 15 1 0 0.576156 0.836950 -0.365197 16 1 0 0.536593 -0.937887 -0.357587 17 1 0 -0.978430 -0.014396 -0.409065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519755 0.000000 3 C 2.500918 1.527112 0.000000 4 C 3.901231 2.585729 1.524519 0.000000 5 H 4.659424 3.511908 2.158971 1.091832 0.000000 6 H 4.239248 2.833766 2.169137 1.091274 1.766580 7 H 4.274365 2.908133 2.178389 1.091366 1.760934 8 H 2.661310 2.118234 1.097372 2.155600 2.514403 9 H 2.693677 2.134993 1.094150 2.157929 2.451343 10 C 2.505516 1.519364 2.537891 3.049800 4.071190 11 H 3.460958 2.171506 2.826147 2.755602 3.803854 12 H 2.700680 2.158540 3.481289 4.075012 5.121113 13 H 2.790485 2.144703 2.760155 3.324320 4.194576 14 Cl 2.698219 1.832165 2.726011 3.243348 4.162456 15 H 1.091542 2.163813 2.716811 4.173022 4.771816 16 H 1.094478 2.145375 2.764486 4.183716 4.836486 17 H 1.091300 2.163912 3.457426 4.733040 5.589300 6 7 8 9 10 6 H 0.000000 7 H 1.769931 0.000000 8 H 3.068930 2.485780 0.000000 9 H 2.547189 3.073674 1.758803 0.000000 10 C 3.341289 2.799408 2.806551 3.460710 0.000000 11 H 2.872206 2.290429 3.251065 3.794430 1.089818 12 H 4.218222 3.842268 3.764951 4.277962 1.091477 13 H 3.904583 2.899749 2.586145 3.758215 1.095031 14 Cl 2.814488 3.758785 3.684873 2.856472 2.706823 15 H 4.443710 4.774868 2.961725 2.449613 3.459218 16 H 4.755678 4.412304 2.465530 3.087977 2.751900 17 H 4.930903 5.012776 3.683333 3.681847 2.746194 11 12 13 14 15 11 H 0.000000 12 H 1.768568 0.000000 13 H 1.775108 1.774791 0.000000 14 Cl 2.870846 2.916495 3.691099 0.000000 15 H 4.304586 3.712465 3.782409 2.895066 0.000000 16 H 3.775179 3.031247 2.587910 3.684988 1.775295 17 H 3.724457 2.486309 3.156851 2.866141 1.772979 16 17 16 H 0.000000 17 H 1.775044 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305531 -1.195667 -0.761139 2 6 0 -0.263693 -0.393230 0.000652 3 6 0 1.083820 -0.458473 -0.714905 4 6 0 2.232952 0.278621 -0.036417 5 1 0 3.127899 0.234283 -0.660277 6 1 0 1.983345 1.329057 0.122201 7 1 0 2.482872 -0.165077 0.928855 8 1 0 1.335201 -1.522535 -0.808746 9 1 0 0.944668 -0.076591 -1.730763 10 6 0 -0.183386 -0.839992 1.450625 11 1 0 0.476251 -0.196764 2.032725 12 1 0 -1.173132 -0.823197 1.910454 13 1 0 0.201323 -1.864452 1.490288 14 17 0 -0.828235 1.349784 -0.004002 15 1 0 -1.376484 -0.856695 -1.796286 16 1 0 -1.019387 -2.252074 -0.758465 17 1 0 -2.287528 -1.099836 -0.294841 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0559992 2.3982160 1.9332993 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.4082409096 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.89D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-13362/113420/Gau-24553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000452 0.001842 0.005906 Ang= -0.71 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -655.321693399 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0001 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 10 NFV= 0 NROrb= 226 NOA= 19 NOB= 19 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.65831625D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 11 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 12 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 13 to 13 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 14 to 14 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 15 to 15 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 16 to 16 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 17 to 17 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 18 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 19 to 19 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 20 to 20 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 21 to 21 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 22 to 22 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 23 to 23 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 24 to 24 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 25 to 25 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 26 to 26 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 27 to 27 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 28 to 28 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 29 to 29 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4179900082D-01 E2= -0.1147219311D+00 alpha-beta T2 = 0.2455702333D+00 E2= -0.7319165246D+00 beta-beta T2 = 0.4179900082D-01 E2= -0.1147219311D+00 ANorm= 0.1152895587D+01 E2 = -0.9613603869D+00 EUMP2 = -0.65628305378602D+03 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.64D-03 Max=2.75D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.31D-04 Max=7.69D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=2.98D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.35D-05 Max=6.52D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.69D-05 Max=2.30D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.15D-06 Max=9.66D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.11D-06 Max=1.17D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.27D-07 Max=3.04D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.26D-08 Max=8.87D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.83D-08 Max=1.90D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.39D-09 Max=4.73D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-09 Max=1.33D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.87D-10 Max=4.56D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.09D-11 Max=1.30D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.34D-11 Max=2.45D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017221 -0.000091237 -0.000042256 2 6 -0.000047075 0.000103307 0.000011109 3 6 0.000046360 -0.000075355 -0.000009622 4 6 0.000015755 -0.000011682 0.000066061 5 1 0.000001026 -0.000003725 0.000016173 6 1 0.000027820 -0.000016766 -0.000008482 7 1 0.000020269 0.000016313 -0.000007090 8 1 -0.000031133 0.000015269 -0.000008657 9 1 -0.000003268 0.000018900 -0.000003612 10 6 0.000031339 -0.000075890 -0.000038622 11 1 -0.000044715 0.000005739 0.000007267 12 1 -0.000004331 0.000003245 0.000006920 13 1 0.000013031 0.000049811 0.000000653 14 17 -0.000007215 -0.000000654 -0.000035801 15 1 -0.000015803 0.000029245 -0.000001881 16 1 -0.000004199 0.000030566 0.000052527 17 1 -0.000015082 0.000002914 -0.000004687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103307 RMS 0.000034109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128017 RMS 0.000028874 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.14D-05 DEPred=-1.16D-05 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 2.0124D+00 1.8401D-01 Trust test= 9.77D-01 RLast= 6.13D-02 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00235 0.00305 0.00530 0.03418 Eigenvalues --- 0.03967 0.04532 0.05360 0.05415 0.05471 Eigenvalues --- 0.05541 0.05655 0.05693 0.06769 0.07138 Eigenvalues --- 0.08844 0.12435 0.15197 0.15948 0.15973 Eigenvalues --- 0.15999 0.16000 0.16004 0.16033 0.16056 Eigenvalues --- 0.16462 0.18553 0.19095 0.22536 0.24348 Eigenvalues --- 0.28251 0.28888 0.30289 0.34244 0.34761 Eigenvalues --- 0.34794 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34819 0.34881 0.34939 0.35197 0.35752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.95264720D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.76401 0.11395 0.09052 0.03152 Iteration 1 RMS(Cart)= 0.00167273 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87192 0.00000 -0.00013 0.00017 0.00004 2.87196 R2 2.06272 0.00002 -0.00004 0.00011 0.00008 2.06279 R3 2.06826 -0.00004 -0.00001 -0.00015 -0.00015 2.06811 R4 2.06226 0.00002 -0.00002 0.00009 0.00007 2.06233 R5 2.88582 0.00009 0.00005 0.00026 0.00030 2.88613 R6 2.87118 0.00001 -0.00007 0.00017 0.00010 2.87129 R7 3.46229 -0.00001 -0.00061 0.00008 -0.00053 3.46176 R8 2.88092 0.00007 -0.00018 0.00030 0.00011 2.88104 R9 2.07373 -0.00002 0.00003 -0.00012 -0.00009 2.07364 R10 2.06764 0.00002 0.00000 0.00009 0.00009 2.06774 R11 2.06326 0.00001 0.00003 0.00000 0.00002 2.06329 R12 2.06221 -0.00003 -0.00002 -0.00002 -0.00004 2.06217 R13 2.06238 -0.00002 0.00000 -0.00004 -0.00004 2.06234 R14 2.05946 0.00001 -0.00003 0.00009 0.00007 2.05952 R15 2.06259 0.00000 -0.00004 0.00009 0.00005 2.06264 R16 2.06931 -0.00004 0.00000 -0.00013 -0.00013 2.06918 A1 1.93473 0.00000 0.00010 -0.00012 -0.00001 1.93472 A2 1.90624 -0.00005 -0.00010 -0.00019 -0.00030 1.90594 A3 1.93512 0.00001 0.00004 -0.00004 0.00001 1.93513 A4 1.89553 0.00003 0.00002 0.00018 0.00021 1.89573 A5 1.89594 -0.00001 -0.00006 -0.00003 -0.00009 1.89586 A6 1.89544 0.00003 -0.00001 0.00020 0.00020 1.89564 A7 1.92567 -0.00001 0.00005 -0.00028 -0.00023 1.92544 A8 1.93836 -0.00003 0.00009 -0.00061 -0.00052 1.93784 A9 1.86482 -0.00001 -0.00008 0.00022 0.00014 1.86496 A10 1.96922 0.00000 0.00002 -0.00020 -0.00018 1.96904 A11 1.88740 0.00003 0.00000 0.00052 0.00052 1.88793 A12 1.87386 0.00001 -0.00010 0.00043 0.00033 1.87420 A13 2.02186 0.00013 0.00037 -0.00002 0.00035 2.02221 A14 1.85837 -0.00006 -0.00023 -0.00012 -0.00035 1.85802 A15 1.88379 -0.00004 -0.00011 0.00011 -0.00001 1.88378 A16 1.91156 -0.00003 0.00010 -0.00009 0.00001 1.91157 A17 1.91805 -0.00003 -0.00015 0.00015 0.00000 1.91805 A18 1.86311 0.00002 0.00000 -0.00004 -0.00004 1.86307 A19 1.92188 0.00002 0.00004 0.00004 0.00008 1.92196 A20 1.93658 0.00001 0.00004 0.00004 0.00008 1.93666 A21 1.94946 0.00000 0.00028 -0.00027 0.00001 1.94947 A22 1.88559 -0.00001 -0.00002 -0.00010 -0.00012 1.88547 A23 1.87670 -0.00001 -0.00015 0.00006 -0.00009 1.87662 A24 1.89142 0.00000 -0.00021 0.00024 0.00003 1.89145 A25 1.94784 0.00003 0.00012 0.00003 0.00015 1.94799 A26 1.92794 0.00000 0.00000 0.00007 0.00008 1.92801 A27 1.90523 -0.00005 -0.00010 -0.00020 -0.00030 1.90493 A28 1.89099 -0.00002 -0.00014 -0.00008 -0.00022 1.89077 A29 1.89672 0.00002 0.00008 0.00008 0.00016 1.89688 A30 1.89411 0.00002 0.00004 0.00010 0.00013 1.89425 D1 -0.96714 -0.00003 -0.00051 -0.00261 -0.00311 -0.97026 D2 3.11907 0.00000 -0.00064 -0.00169 -0.00233 3.11674 D3 1.08067 0.00000 -0.00052 -0.00201 -0.00254 1.07813 D4 1.12074 -0.00003 -0.00048 -0.00258 -0.00306 1.11769 D5 -1.07623 0.00000 -0.00062 -0.00166 -0.00227 -1.07850 D6 -3.11463 0.00000 -0.00050 -0.00198 -0.00248 -3.11711 D7 -3.07441 -0.00003 -0.00053 -0.00247 -0.00300 -3.07741 D8 1.01180 0.00000 -0.00067 -0.00155 -0.00222 1.00958 D9 -1.02660 0.00001 -0.00055 -0.00187 -0.00242 -1.02902 D10 -3.11603 0.00003 0.00058 0.00110 0.00169 -3.11434 D11 -0.98602 0.00004 0.00078 0.00089 0.00167 -0.98436 D12 1.00895 0.00001 0.00061 0.00083 0.00145 1.01040 D13 -0.93657 -0.00001 0.00076 -0.00006 0.00070 -0.93587 D14 1.19344 -0.00001 0.00096 -0.00028 0.00068 1.19412 D15 -3.09477 -0.00003 0.00079 -0.00033 0.00046 -3.09431 D16 1.13336 0.00002 0.00065 0.00069 0.00135 1.13470 D17 -3.01982 0.00003 0.00085 0.00048 0.00133 -3.01850 D18 -1.02485 0.00001 0.00068 0.00042 0.00111 -1.02374 D19 -3.02740 0.00001 0.00085 0.00145 0.00230 -3.02510 D20 -0.92247 0.00000 0.00075 0.00142 0.00217 -0.92030 D21 1.15888 0.00000 0.00074 0.00146 0.00220 1.16108 D22 1.08325 0.00004 0.00069 0.00244 0.00314 1.08639 D23 -3.09501 0.00004 0.00060 0.00241 0.00301 -3.09200 D24 -1.01366 0.00003 0.00058 0.00245 0.00304 -1.01062 D25 -0.99455 -0.00001 0.00074 0.00164 0.00238 -0.99217 D26 1.11038 -0.00002 0.00065 0.00160 0.00225 1.11263 D27 -3.09146 -0.00002 0.00063 0.00165 0.00228 -3.08917 D28 -3.06843 -0.00001 -0.00120 0.00072 -0.00048 -3.06891 D29 -0.98167 -0.00001 -0.00117 0.00064 -0.00053 -0.98219 D30 1.13084 0.00000 -0.00122 0.00079 -0.00043 1.13042 D31 1.11326 0.00000 -0.00123 0.00096 -0.00027 1.11299 D32 -3.08316 0.00000 -0.00120 0.00088 -0.00032 -3.08348 D33 -0.97065 0.00000 -0.00125 0.00103 -0.00022 -0.97087 D34 -0.92821 0.00000 -0.00120 0.00097 -0.00023 -0.92844 D35 1.15855 0.00000 -0.00117 0.00089 -0.00028 1.15828 D36 -3.01212 0.00001 -0.00122 0.00104 -0.00018 -3.01230 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005696 0.001800 NO RMS Displacement 0.001673 0.001200 NO Predicted change in Energy=-5.028695D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032245 -0.035689 0.001909 2 6 0 -0.001309 -0.051559 1.521232 3 6 0 1.417039 0.014815 2.083766 4 6 0 1.532692 -0.030952 3.603262 5 1 0 2.574372 0.096306 3.904647 6 1 0 0.947997 0.767255 4.063510 7 1 0 1.188497 -0.985286 4.005519 8 1 0 1.963925 -0.831201 1.648687 9 1 0 1.888762 0.925172 1.701664 10 6 0 -0.784350 -1.247215 2.036874 11 1 0 -0.914430 -1.205818 3.118144 12 1 0 -1.771870 -1.285340 1.573481 13 1 0 -0.245250 -2.165934 1.783364 14 17 0 -0.896181 1.457404 2.048524 15 1 0 0.573946 0.837812 -0.365659 16 1 0 0.538797 -0.937209 -0.356380 17 1 0 -0.978529 -0.017410 -0.409213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519776 0.000000 3 C 2.500867 1.527273 0.000000 4 C 3.901424 2.586201 1.524579 0.000000 5 H 4.659527 3.512359 2.159089 1.091844 0.000000 6 H 4.240274 2.834575 2.169229 1.091252 1.766495 7 H 4.274055 2.908465 2.178433 1.091345 1.760871 8 H 2.660095 2.118073 1.097324 2.155626 2.514412 9 H 2.694268 2.135165 1.094200 2.158017 2.451574 10 C 2.505135 1.519419 2.537920 3.049845 4.071197 11 H 3.460681 2.171689 2.827655 2.757546 3.806029 12 H 2.699314 2.158664 3.481370 4.075982 5.121825 13 H 2.790793 2.144482 2.758463 3.321334 4.191401 14 Cl 2.698135 1.831884 2.726406 3.245280 4.164435 15 H 1.091582 2.163852 2.718052 4.174480 4.773577 16 H 1.094396 2.145115 2.762602 4.181854 4.834053 17 H 1.091338 2.163964 3.457561 4.733537 5.589760 6 7 8 9 10 6 H 0.000000 7 H 1.769916 0.000000 8 H 3.068964 2.485898 0.000000 9 H 2.547213 3.073756 1.758779 0.000000 10 C 3.341612 2.799339 2.806560 3.460804 0.000000 11 H 2.873216 2.293114 3.253394 3.795448 1.089853 12 H 4.220316 3.842995 3.764049 4.278203 1.091504 13 H 3.902115 2.896124 2.584590 3.757076 1.094962 14 Cl 2.817352 3.760645 3.684805 2.856482 2.706955 15 H 4.445496 4.775831 2.962302 2.451570 3.458970 16 H 4.754795 4.410282 2.462219 3.086489 2.752179 17 H 4.932794 5.012250 3.681745 3.683153 2.744716 11 12 13 14 15 11 H 0.000000 12 H 1.768476 0.000000 13 H 1.775180 1.774842 0.000000 14 Cl 2.870048 2.918071 3.690881 0.000000 15 H 4.304483 3.710915 3.783103 2.893690 0.000000 16 H 3.775757 3.030634 2.589015 3.684684 1.775393 17 H 3.722723 2.483568 3.156144 2.867460 1.772987 16 17 16 H 0.000000 17 H 1.775134 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303695 -1.197350 -0.761022 2 6 0 -0.263224 -0.392921 0.000578 3 6 0 1.084504 -0.456589 -0.715061 4 6 0 2.233499 0.280474 -0.036173 5 1 0 3.128499 0.236752 -0.660021 6 1 0 1.983718 1.330762 0.123000 7 1 0 2.483591 -0.163690 0.928817 8 1 0 1.336257 -1.520440 -0.809729 9 1 0 0.945077 -0.074018 -1.730676 10 6 0 -0.182227 -0.840190 1.450414 11 1 0 0.474360 -0.194711 2.033535 12 1 0 -1.172357 -0.827543 1.909612 13 1 0 0.206477 -1.863091 1.489466 14 17 0 -0.830714 1.348840 -0.003965 15 1 0 -1.377243 -0.856847 -1.795527 16 1 0 -1.014031 -2.252716 -0.760324 17 1 0 -2.285352 -1.105283 -0.293162 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0567826 2.3969947 1.9326822 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.3919392505 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.89D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-13362/113420/Gau-24553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000003 -0.000669 Ang= -0.08 deg. 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(RHF) = -655.321698412 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0001 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 10 NFV= 0 NROrb= 226 NOA= 19 NOB= 19 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.65811800D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 11 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 12 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 13 to 13 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 14 to 14 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 15 to 15 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 16 to 16 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 17 to 17 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 18 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 19 to 19 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 20 to 20 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 21 to 21 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 22 to 22 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 23 to 23 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 24 to 24 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 25 to 25 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 26 to 26 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 27 to 27 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 28 to 28 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 29 to 29 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4179806775D-01 E2= -0.1147198547D+00 alpha-beta T2 = 0.2455696595D+00 E2= -0.7319160315D+00 beta-beta T2 = 0.4179806775D-01 E2= -0.1147198547D+00 ANorm= 0.1152894529D+01 E2 = -0.9613557409D+00 EUMP2 = -0.65628305415253D+03 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.64D-03 Max=2.75D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.31D-04 Max=7.68D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=2.98D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.34D-05 Max=6.52D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.68D-05 Max=2.28D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.15D-06 Max=9.64D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.11D-06 Max=1.17D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.27D-07 Max=3.04D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.26D-08 Max=8.85D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.83D-08 Max=1.89D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.39D-09 Max=4.69D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-09 Max=1.32D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.86D-10 Max=4.54D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.08D-11 Max=1.29D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.33D-11 Max=2.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014933 0.000010195 -0.000025100 2 6 0.000002258 -0.000006653 -0.000002496 3 6 0.000003466 -0.000007987 -0.000026162 4 6 -0.000006220 0.000000749 0.000025093 5 1 -0.000002137 0.000000054 -0.000002621 6 1 0.000000162 -0.000000499 -0.000006386 7 1 -0.000000523 0.000002891 -0.000007752 8 1 -0.000005802 -0.000003029 0.000001726 9 1 -0.000017238 -0.000004394 0.000004667 10 6 0.000006107 -0.000012946 0.000021256 11 1 -0.000000296 -0.000004311 -0.000001589 12 1 0.000012796 0.000011233 0.000006892 13 1 0.000004217 -0.000003175 -0.000004805 14 17 -0.000013766 0.000023194 0.000010594 15 1 -0.000002751 -0.000010809 -0.000001345 16 1 -0.000002761 -0.000003612 0.000002024 17 1 0.000007553 0.000009098 0.000006005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026162 RMS 0.000010078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031017 RMS 0.000008356 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -3.67D-07 DEPred=-5.03D-07 R= 7.29D-01 Trust test= 7.29D-01 RLast= 1.17D-02 DXMaxT set to 1.20D+00 ITU= 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00250 0.00370 0.00530 0.03307 Eigenvalues --- 0.03809 0.04538 0.05363 0.05413 0.05469 Eigenvalues --- 0.05540 0.05658 0.05684 0.06855 0.07289 Eigenvalues --- 0.08807 0.12517 0.15175 0.15793 0.15969 Eigenvalues --- 0.15985 0.16001 0.16016 0.16029 0.16081 Eigenvalues --- 0.16484 0.18529 0.19208 0.23223 0.24347 Eigenvalues --- 0.28133 0.28980 0.31063 0.34297 0.34736 Eigenvalues --- 0.34801 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34828 0.34902 0.34995 0.35268 0.35847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.44361524D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85622 0.15974 -0.00311 -0.01226 -0.00059 Iteration 1 RMS(Cart)= 0.00040955 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87196 0.00002 0.00000 0.00005 0.00005 2.87201 R2 2.06279 -0.00001 -0.00001 -0.00001 -0.00002 2.06277 R3 2.06811 0.00000 0.00002 -0.00003 0.00000 2.06811 R4 2.06233 -0.00001 -0.00001 -0.00001 -0.00002 2.06231 R5 2.88613 -0.00003 -0.00005 -0.00003 -0.00007 2.88605 R6 2.87129 0.00000 -0.00001 0.00001 0.00000 2.87129 R7 3.46176 0.00003 0.00012 -0.00002 0.00010 3.46186 R8 2.88104 0.00001 0.00000 0.00006 0.00005 2.88109 R9 2.07364 0.00000 0.00001 -0.00002 -0.00001 2.07364 R10 2.06774 -0.00001 -0.00001 -0.00002 -0.00003 2.06770 R11 2.06329 0.00000 -0.00001 0.00000 -0.00001 2.06328 R12 2.06217 0.00000 0.00001 -0.00002 -0.00001 2.06215 R13 2.06234 -0.00001 0.00001 -0.00003 -0.00002 2.06232 R14 2.05952 0.00000 -0.00001 0.00000 -0.00001 2.05952 R15 2.06264 -0.00001 0.00000 -0.00004 -0.00004 2.06260 R16 2.06918 0.00001 0.00002 -0.00001 0.00001 2.06919 A1 1.93472 0.00001 -0.00001 0.00005 0.00004 1.93476 A2 1.90594 0.00000 0.00005 -0.00009 -0.00004 1.90590 A3 1.93513 0.00000 -0.00001 -0.00002 -0.00002 1.93511 A4 1.89573 0.00000 -0.00003 0.00004 0.00001 1.89575 A5 1.89586 0.00000 0.00002 -0.00004 -0.00002 1.89583 A6 1.89564 0.00000 -0.00003 0.00006 0.00003 1.89567 A7 1.92544 0.00000 0.00003 -0.00006 -0.00003 1.92541 A8 1.93784 0.00002 0.00006 0.00000 0.00007 1.93791 A9 1.86496 0.00000 -0.00001 0.00004 0.00003 1.86499 A10 1.96904 -0.00002 0.00001 -0.00012 -0.00011 1.96893 A11 1.88793 0.00000 -0.00006 0.00007 0.00001 1.88794 A12 1.87420 0.00000 -0.00003 0.00007 0.00004 1.87424 A13 2.02221 -0.00002 -0.00009 0.00004 -0.00004 2.02217 A14 1.85802 0.00000 0.00006 -0.00006 0.00000 1.85802 A15 1.88378 0.00000 0.00002 -0.00011 -0.00009 1.88369 A16 1.91157 0.00001 -0.00002 0.00006 0.00004 1.91162 A17 1.91805 0.00001 0.00002 -0.00002 0.00000 1.91805 A18 1.86307 0.00000 0.00001 0.00009 0.00010 1.86316 A19 1.92196 0.00000 -0.00001 0.00003 0.00001 1.92197 A20 1.93666 -0.00001 -0.00001 -0.00002 -0.00004 1.93662 A21 1.94947 -0.00001 -0.00003 -0.00002 -0.00005 1.94942 A22 1.88547 0.00000 0.00002 0.00000 0.00002 1.88549 A23 1.87662 0.00000 0.00003 -0.00001 0.00002 1.87664 A24 1.89145 0.00001 0.00001 0.00003 0.00004 1.89149 A25 1.94799 0.00001 -0.00004 0.00011 0.00007 1.94806 A26 1.92801 -0.00001 -0.00001 -0.00008 -0.00009 1.92793 A27 1.90493 0.00000 0.00005 -0.00009 -0.00004 1.90489 A28 1.89077 0.00000 0.00004 -0.00006 -0.00001 1.89076 A29 1.89688 0.00000 -0.00003 0.00006 0.00003 1.89691 A30 1.89425 0.00001 -0.00002 0.00006 0.00004 1.89429 D1 -0.97026 0.00000 0.00046 0.00052 0.00099 -0.96927 D2 3.11674 0.00001 0.00039 0.00072 0.00111 3.11784 D3 1.07813 0.00000 0.00040 0.00060 0.00100 1.07913 D4 1.11769 0.00000 0.00045 0.00055 0.00101 1.11869 D5 -1.07850 0.00001 0.00038 0.00075 0.00112 -1.07738 D6 -3.11711 0.00000 0.00039 0.00063 0.00102 -3.11609 D7 -3.07741 0.00000 0.00045 0.00055 0.00101 -3.07641 D8 1.00958 0.00001 0.00037 0.00075 0.00112 1.01070 D9 -1.02902 0.00000 0.00038 0.00063 0.00102 -1.02801 D10 -3.11434 0.00000 -0.00011 0.00008 -0.00003 -3.11437 D11 -0.98436 0.00000 -0.00015 0.00015 0.00000 -0.98436 D12 1.01040 0.00000 -0.00010 0.00017 0.00007 1.01047 D13 -0.93587 0.00000 0.00000 -0.00005 -0.00005 -0.93592 D14 1.19412 0.00000 -0.00004 0.00002 -0.00002 1.19410 D15 -3.09431 0.00001 0.00001 0.00004 0.00005 -3.09426 D16 1.13470 0.00000 -0.00008 0.00002 -0.00006 1.13465 D17 -3.01850 0.00000 -0.00012 0.00009 -0.00003 -3.01852 D18 -1.02374 0.00000 -0.00007 0.00011 0.00004 -1.02370 D19 -3.02510 -0.00001 -0.00054 0.00012 -0.00042 -3.02552 D20 -0.92030 -0.00001 -0.00051 0.00006 -0.00045 -0.92075 D21 1.16108 -0.00001 -0.00051 0.00003 -0.00048 1.16060 D22 1.08639 0.00000 -0.00063 0.00028 -0.00034 1.08604 D23 -3.09200 0.00000 -0.00060 0.00022 -0.00038 -3.09237 D24 -1.01062 0.00000 -0.00060 0.00020 -0.00040 -1.01102 D25 -0.99217 0.00000 -0.00053 0.00021 -0.00032 -0.99249 D26 1.11263 0.00000 -0.00051 0.00015 -0.00035 1.11228 D27 -3.08917 0.00000 -0.00050 0.00013 -0.00038 -3.08955 D28 -3.06891 0.00000 0.00007 0.00003 0.00010 -3.06881 D29 -0.98219 0.00000 0.00008 0.00003 0.00011 -0.98208 D30 1.13042 0.00000 0.00006 0.00004 0.00010 1.13052 D31 1.11299 0.00000 0.00007 0.00002 0.00010 1.11308 D32 -3.08348 0.00000 0.00008 0.00003 0.00010 -3.08337 D33 -0.97087 0.00000 0.00006 0.00003 0.00009 -0.97078 D34 -0.92844 -0.00001 0.00005 -0.00010 -0.00005 -0.92849 D35 1.15828 -0.00001 0.00006 -0.00010 -0.00004 1.15824 D36 -3.01230 -0.00001 0.00005 -0.00010 -0.00005 -3.01235 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001871 0.001800 NO RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-3.312080D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032280 -0.035689 0.001874 2 6 0 -0.001323 -0.051571 1.521222 3 6 0 1.416988 0.014853 2.083740 4 6 0 1.532578 -0.030880 3.603271 5 1 0 2.574221 0.096514 3.904714 6 1 0 0.947746 0.767261 4.063441 7 1 0 1.188475 -0.985257 4.005473 8 1 0 1.963906 -0.831137 1.648660 9 1 0 1.888561 0.925273 1.701656 10 6 0 -0.784177 -1.247322 2.036929 11 1 0 -0.913935 -1.206167 3.118244 12 1 0 -1.771823 -1.285286 1.573843 13 1 0 -0.245148 -2.165979 1.783019 14 17 0 -0.896305 1.457372 2.048566 15 1 0 0.574805 0.837286 -0.365697 16 1 0 0.537973 -0.937699 -0.356386 17 1 0 -0.978467 -0.016420 -0.409239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519802 0.000000 3 C 2.500827 1.527234 0.000000 4 C 3.901407 2.586157 1.524607 0.000000 5 H 4.659517 3.512319 2.159121 1.091841 0.000000 6 H 4.240180 2.834448 2.169221 1.091244 1.766498 7 H 4.274022 2.908417 2.178415 1.091333 1.760872 8 H 2.660041 2.118038 1.097321 2.155681 2.514518 9 H 2.694158 2.135050 1.094182 2.158030 2.451619 10 C 2.505216 1.519420 2.537795 3.049675 4.071038 11 H 3.460795 2.171735 2.827418 2.757169 3.805620 12 H 2.699512 2.158586 3.481217 4.075682 5.121565 13 H 2.790623 2.144460 2.758470 3.321487 4.191575 14 Cl 2.698230 1.831937 2.726430 3.245224 4.164345 15 H 1.091571 2.163897 2.717611 4.174176 4.773134 16 H 1.094394 2.145105 2.763013 4.182158 4.834550 17 H 1.091327 2.163961 3.457474 4.733476 5.589681 6 7 8 9 10 6 H 0.000000 7 H 1.769923 0.000000 8 H 3.068978 2.485883 0.000000 9 H 2.547181 3.073730 1.758824 0.000000 10 C 3.341385 2.799143 2.806408 3.460651 0.000000 11 H 2.872920 2.292620 3.253044 3.795227 1.089850 12 H 4.219846 3.842682 3.763976 4.278004 1.091483 13 H 3.902206 2.896322 2.584526 3.757017 1.094967 14 Cl 2.817179 3.760616 3.684835 2.856389 2.707042 15 H 4.445363 4.775497 2.961565 2.451049 3.459051 16 H 4.754963 4.410355 2.462692 3.087117 2.751710 17 H 4.932476 5.012381 3.681884 3.682732 2.745288 11 12 13 14 15 11 H 0.000000 12 H 1.768447 0.000000 13 H 1.775201 1.774855 0.000000 14 Cl 2.870360 2.917887 3.690961 0.000000 15 H 4.304636 3.711305 3.782711 2.894363 0.000000 16 H 3.775337 3.030142 2.588244 3.684740 1.775391 17 H 3.723278 2.484361 3.156637 2.866988 1.772953 16 17 16 H 0.000000 17 H 1.775144 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303714 -1.197458 -0.760929 2 6 0 -0.263222 -0.392942 0.000602 3 6 0 1.084421 -0.456615 -0.715111 4 6 0 2.233419 0.280577 -0.036304 5 1 0 3.128374 0.236960 -0.660219 6 1 0 1.983504 1.330822 0.122888 7 1 0 2.483599 -0.163598 0.928645 8 1 0 1.336193 -1.520462 -0.809743 9 1 0 0.944835 -0.074025 -1.730678 10 6 0 -0.181953 -0.840187 1.450431 11 1 0 0.474962 -0.194919 2.033409 12 1 0 -1.171966 -0.827183 1.909820 13 1 0 0.206420 -1.863224 1.489366 14 17 0 -0.830761 1.348859 -0.003942 15 1 0 -1.376644 -0.857702 -1.795711 16 1 0 -1.014504 -2.252945 -0.759293 17 1 0 -2.285535 -1.104578 -0.293601 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0566762 2.3970742 1.9326789 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.3915038430 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.89D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-13362/113420/Gau-24553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000035 -0.000013 Ang= 0.00 deg. 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(RHF) = -655.321698191 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0001 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 10 NFV= 0 NROrb= 226 NOA= 19 NOB= 19 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.65795511D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 11 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 12 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 13 to 13 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 14 to 14 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 15 to 15 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 16 to 16 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 17 to 17 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 18 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 19 to 19 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 20 to 20 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 21 to 21 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 22 to 22 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 23 to 23 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 24 to 24 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 25 to 25 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 26 to 26 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 27 to 27 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 28 to 28 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 29 to 29 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4179817275D-01 E2= -0.1147199865D+00 alpha-beta T2 = 0.2455696657D+00 E2= -0.7319160196D+00 beta-beta T2 = 0.4179817275D-01 E2= -0.1147199865D+00 ANorm= 0.1152894623D+01 E2 = -0.9613559926D+00 EUMP2 = -0.65628305418355D+03 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.64D-03 Max=2.75D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.31D-04 Max=7.68D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=2.98D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.34D-05 Max=6.52D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.68D-05 Max=2.29D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.15D-06 Max=9.64D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.11D-06 Max=1.17D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.27D-07 Max=3.04D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.26D-08 Max=8.85D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.83D-08 Max=1.89D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.39D-09 Max=4.69D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-09 Max=1.32D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.86D-10 Max=4.54D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.08D-11 Max=1.29D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.33D-11 Max=2.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001802 -0.000000392 -0.000002575 2 6 0.000001909 -0.000005041 0.000000803 3 6 0.000005695 0.000005386 -0.000001785 4 6 0.000000281 -0.000001316 0.000001886 5 1 -0.000000406 -0.000000046 -0.000002184 6 1 -0.000001389 0.000000974 -0.000002510 7 1 -0.000000443 -0.000000795 -0.000000260 8 1 -0.000000678 -0.000000214 0.000001190 9 1 0.000000372 -0.000000909 0.000002712 10 6 -0.000002610 -0.000002124 0.000000804 11 1 0.000000840 0.000001612 -0.000002420 12 1 -0.000001928 -0.000000883 0.000000131 13 1 0.000000233 0.000000086 -0.000000401 14 17 -0.000001491 0.000005554 0.000003240 15 1 -0.000001301 -0.000000570 0.000001432 16 1 0.000001213 -0.000000652 -0.000000996 17 1 0.000001505 -0.000000671 0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005695 RMS 0.000002053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006236 RMS 0.000001599 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -3.10D-08 DEPred=-3.31D-08 R= 9.36D-01 Trust test= 9.36D-01 RLast= 3.37D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00262 0.00387 0.00532 0.03396 Eigenvalues --- 0.03873 0.04460 0.05366 0.05410 0.05470 Eigenvalues --- 0.05541 0.05659 0.05697 0.06870 0.07236 Eigenvalues --- 0.08870 0.12545 0.14700 0.15749 0.15948 Eigenvalues --- 0.15985 0.16001 0.16022 0.16038 0.16148 Eigenvalues --- 0.16559 0.18566 0.19591 0.22689 0.24379 Eigenvalues --- 0.28321 0.28985 0.30987 0.34337 0.34684 Eigenvalues --- 0.34771 0.34805 0.34813 0.34813 0.34815 Eigenvalues --- 0.34824 0.34923 0.35058 0.35245 0.35846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.07328419D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.86816 0.11366 0.02206 -0.00077 -0.00312 Iteration 1 RMS(Cart)= 0.00005572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87201 0.00000 -0.00001 0.00001 0.00000 2.87201 R2 2.06277 0.00000 0.00000 -0.00001 0.00000 2.06276 R3 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 R4 2.06231 0.00000 0.00000 -0.00001 -0.00001 2.06230 R5 2.88605 0.00000 0.00000 0.00000 0.00000 2.88606 R6 2.87129 0.00000 0.00000 0.00000 0.00000 2.87129 R7 3.46186 0.00001 0.00001 0.00003 0.00004 3.46190 R8 2.88109 0.00000 -0.00001 0.00000 -0.00001 2.88108 R9 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 R10 2.06770 0.00000 0.00000 -0.00001 -0.00001 2.06770 R11 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R12 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R13 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 R14 2.05952 0.00000 0.00000 -0.00001 -0.00001 2.05951 R15 2.06260 0.00000 0.00001 0.00000 0.00000 2.06261 R16 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A1 1.93476 0.00000 -0.00001 0.00000 -0.00001 1.93475 A2 1.90590 0.00000 0.00001 -0.00001 0.00001 1.90591 A3 1.93511 0.00000 0.00000 0.00000 0.00000 1.93510 A4 1.89575 0.00000 0.00000 0.00001 0.00000 1.89575 A5 1.89583 0.00000 0.00001 0.00000 0.00000 1.89584 A6 1.89567 0.00000 -0.00001 0.00001 0.00000 1.89567 A7 1.92541 0.00000 0.00001 0.00000 0.00001 1.92542 A8 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A9 1.86499 0.00000 0.00000 0.00001 0.00001 1.86500 A10 1.96893 0.00000 0.00001 0.00000 0.00001 1.96894 A11 1.88794 0.00000 -0.00001 -0.00002 -0.00002 1.88791 A12 1.87424 0.00000 -0.00001 0.00000 -0.00001 1.87423 A13 2.02217 0.00000 -0.00001 -0.00002 -0.00003 2.02214 A14 1.85802 0.00000 0.00001 0.00000 0.00001 1.85803 A15 1.88369 0.00000 0.00002 0.00000 0.00002 1.88371 A16 1.91162 0.00000 -0.00001 0.00001 0.00000 1.91161 A17 1.91805 0.00000 0.00001 -0.00001 -0.00001 1.91804 A18 1.86316 0.00000 -0.00001 0.00003 0.00002 1.86318 A19 1.92197 0.00000 0.00000 -0.00001 -0.00001 1.92196 A20 1.93662 0.00000 0.00000 -0.00003 -0.00003 1.93659 A21 1.94942 0.00000 0.00000 0.00000 0.00000 1.94942 A22 1.88549 0.00000 0.00000 0.00001 0.00001 1.88551 A23 1.87664 0.00000 0.00000 0.00001 0.00001 1.87665 A24 1.89149 0.00000 0.00000 0.00001 0.00001 1.89150 A25 1.94806 0.00000 -0.00002 0.00000 -0.00002 1.94804 A26 1.92793 0.00000 0.00001 0.00000 0.00001 1.92794 A27 1.90489 0.00000 0.00001 -0.00001 0.00000 1.90489 A28 1.89076 0.00000 0.00001 -0.00001 0.00000 1.89076 A29 1.89691 0.00000 -0.00001 0.00001 0.00000 1.89691 A30 1.89429 0.00000 -0.00001 0.00001 0.00000 1.89429 D1 -0.96927 0.00000 -0.00007 -0.00005 -0.00013 -0.96940 D2 3.11784 0.00000 -0.00009 -0.00006 -0.00015 3.11769 D3 1.07913 0.00000 -0.00008 -0.00007 -0.00015 1.07899 D4 1.11869 0.00000 -0.00008 -0.00005 -0.00013 1.11857 D5 -1.07738 0.00000 -0.00009 -0.00005 -0.00015 -1.07753 D6 -3.11609 0.00000 -0.00008 -0.00006 -0.00015 -3.11623 D7 -3.07641 0.00000 -0.00008 -0.00005 -0.00012 -3.07653 D8 1.01070 0.00000 -0.00009 -0.00005 -0.00014 1.01056 D9 -1.02801 0.00000 -0.00008 -0.00006 -0.00014 -1.02815 D10 -3.11437 0.00000 0.00001 0.00000 0.00001 -3.11437 D11 -0.98436 0.00000 -0.00001 0.00000 -0.00001 -0.98437 D12 1.01047 0.00000 -0.00001 0.00003 0.00002 1.01049 D13 -0.93592 0.00000 0.00002 0.00001 0.00002 -0.93589 D14 1.19410 0.00000 0.00000 0.00000 0.00000 1.19410 D15 -3.09426 0.00000 0.00000 0.00003 0.00004 -3.09423 D16 1.13465 0.00000 0.00001 0.00000 0.00001 1.13466 D17 -3.01852 0.00000 0.00000 -0.00001 -0.00001 -3.01853 D18 -1.02370 0.00000 0.00000 0.00003 0.00002 -1.02368 D19 -3.02552 0.00000 -0.00004 0.00003 -0.00001 -3.02553 D20 -0.92075 0.00000 -0.00003 0.00002 -0.00002 -0.92077 D21 1.16060 0.00000 -0.00003 0.00002 -0.00001 1.16060 D22 1.08604 0.00000 -0.00006 0.00002 -0.00004 1.08601 D23 -3.09237 0.00000 -0.00005 0.00001 -0.00004 -3.09241 D24 -1.01102 0.00000 -0.00005 0.00002 -0.00003 -1.01105 D25 -0.99249 0.00000 -0.00005 0.00004 -0.00001 -0.99250 D26 1.11228 0.00000 -0.00004 0.00003 -0.00001 1.11227 D27 -3.08955 0.00000 -0.00004 0.00004 0.00000 -3.08955 D28 -3.06881 0.00000 -0.00001 0.00005 0.00004 -3.06877 D29 -0.98208 0.00000 -0.00001 0.00005 0.00004 -0.98205 D30 1.13052 0.00000 -0.00001 0.00004 0.00003 1.13055 D31 1.11308 0.00000 -0.00001 0.00006 0.00005 1.11314 D32 -3.08337 0.00000 -0.00001 0.00005 0.00005 -3.08332 D33 -0.97078 0.00000 -0.00001 0.00005 0.00005 -0.97073 D34 -0.92849 0.00000 0.00001 0.00003 0.00004 -0.92845 D35 1.15824 0.00000 0.00001 0.00003 0.00004 1.15827 D36 -3.01235 0.00000 0.00001 0.00002 0.00003 -3.01232 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000242 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-9.043803D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5198 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5272 -DE/DX = 0.0 ! ! R6 R(2,10) 1.5194 -DE/DX = 0.0 ! ! R7 R(2,14) 1.8319 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5246 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0973 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0942 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0918 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0912 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0913 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0898 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0915 -DE/DX = 0.0 ! ! R16 R(10,13) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.8536 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.1999 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.8734 -DE/DX = 0.0 ! ! A4 A(15,1,16) 108.6183 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.6232 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.614 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3178 -DE/DX = 0.0 ! ! A8 A(1,2,10) 111.0342 -DE/DX = 0.0 ! ! A9 A(1,2,14) 106.8561 -DE/DX = 0.0 ! ! A10 A(3,2,10) 112.8115 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.1708 -DE/DX = 0.0 ! ! A12 A(10,2,14) 107.386 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.8619 -DE/DX = 0.0 ! ! A14 A(2,3,8) 106.457 -DE/DX = 0.0 ! ! A15 A(2,3,9) 107.9276 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.5275 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.8962 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.7514 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1207 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9601 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6935 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.0309 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5234 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.3743 -DE/DX = 0.0 ! ! A25 A(2,10,11) 111.6157 -DE/DX = 0.0 ! ! A26 A(2,10,12) 110.462 -DE/DX = 0.0 ! ! A27 A(2,10,13) 109.1424 -DE/DX = 0.0 ! ! A28 A(11,10,12) 108.3324 -DE/DX = 0.0 ! ! A29 A(11,10,13) 108.685 -DE/DX = 0.0 ! ! A30 A(12,10,13) 108.5349 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -55.5351 -DE/DX = 0.0 ! ! D2 D(15,1,2,10) 178.6391 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 61.8297 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 64.0964 -DE/DX = 0.0 ! ! D5 D(16,1,2,10) -61.7293 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) -178.5388 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -176.2652 -DE/DX = 0.0 ! ! D8 D(17,1,2,10) 57.909 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -58.9004 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.4404 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -56.3995 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 57.8956 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -53.6241 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 68.4167 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -177.2882 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 65.0105 -DE/DX = 0.0 ! ! D17 D(14,2,3,8) -172.9486 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) -58.6535 -DE/DX = 0.0 ! ! D19 D(1,2,10,11) -173.3496 -DE/DX = 0.0 ! ! D20 D(1,2,10,12) -52.7552 -DE/DX = 0.0 ! ! D21 D(1,2,10,13) 66.4976 -DE/DX = 0.0 ! ! D22 D(3,2,10,11) 62.2258 -DE/DX = 0.0 ! ! D23 D(3,2,10,12) -177.1799 -DE/DX = 0.0 ! ! D24 D(3,2,10,13) -57.927 -DE/DX = 0.0 ! ! D25 D(14,2,10,11) -56.8654 -DE/DX = 0.0 ! ! D26 D(14,2,10,12) 63.7289 -DE/DX = 0.0 ! ! D27 D(14,2,10,13) -177.0182 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -175.8298 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -56.2691 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 64.7737 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 63.7751 -DE/DX = 0.0 ! ! D32 D(8,3,4,6) -176.6643 -DE/DX = 0.0 ! ! D33 D(8,3,4,7) -55.6214 -DE/DX = 0.0 ! ! D34 D(9,3,4,5) -53.1985 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) 66.3621 -DE/DX = 0.0 ! ! D36 D(9,3,4,7) -172.595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032280 -0.035689 0.001874 2 6 0 -0.001323 -0.051571 1.521222 3 6 0 1.416988 0.014853 2.083740 4 6 0 1.532578 -0.030880 3.603271 5 1 0 2.574221 0.096514 3.904714 6 1 0 0.947746 0.767261 4.063441 7 1 0 1.188475 -0.985257 4.005473 8 1 0 1.963906 -0.831137 1.648660 9 1 0 1.888561 0.925273 1.701656 10 6 0 -0.784177 -1.247322 2.036929 11 1 0 -0.913935 -1.206167 3.118244 12 1 0 -1.771823 -1.285286 1.573843 13 1 0 -0.245148 -2.165979 1.783019 14 17 0 -0.896305 1.457372 2.048566 15 1 0 0.574805 0.837286 -0.365697 16 1 0 0.537973 -0.937699 -0.356386 17 1 0 -0.978467 -0.016420 -0.409239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519802 0.000000 3 C 2.500827 1.527234 0.000000 4 C 3.901407 2.586157 1.524607 0.000000 5 H 4.659517 3.512319 2.159121 1.091841 0.000000 6 H 4.240180 2.834448 2.169221 1.091244 1.766498 7 H 4.274022 2.908417 2.178415 1.091333 1.760872 8 H 2.660041 2.118038 1.097321 2.155681 2.514518 9 H 2.694158 2.135050 1.094182 2.158030 2.451619 10 C 2.505216 1.519420 2.537795 3.049675 4.071038 11 H 3.460795 2.171735 2.827418 2.757169 3.805620 12 H 2.699512 2.158586 3.481217 4.075682 5.121565 13 H 2.790623 2.144460 2.758470 3.321487 4.191575 14 Cl 2.698230 1.831937 2.726430 3.245224 4.164345 15 H 1.091571 2.163897 2.717611 4.174176 4.773134 16 H 1.094394 2.145105 2.763013 4.182158 4.834550 17 H 1.091327 2.163961 3.457474 4.733476 5.589681 6 7 8 9 10 6 H 0.000000 7 H 1.769923 0.000000 8 H 3.068978 2.485883 0.000000 9 H 2.547181 3.073730 1.758824 0.000000 10 C 3.341385 2.799143 2.806408 3.460651 0.000000 11 H 2.872920 2.292620 3.253044 3.795227 1.089850 12 H 4.219846 3.842682 3.763976 4.278004 1.091483 13 H 3.902206 2.896322 2.584526 3.757017 1.094967 14 Cl 2.817179 3.760616 3.684835 2.856389 2.707042 15 H 4.445363 4.775497 2.961565 2.451049 3.459051 16 H 4.754963 4.410355 2.462692 3.087117 2.751710 17 H 4.932476 5.012381 3.681884 3.682732 2.745288 11 12 13 14 15 11 H 0.000000 12 H 1.768447 0.000000 13 H 1.775201 1.774855 0.000000 14 Cl 2.870360 2.917887 3.690961 0.000000 15 H 4.304636 3.711305 3.782711 2.894363 0.000000 16 H 3.775337 3.030142 2.588244 3.684740 1.775391 17 H 3.723278 2.484361 3.156637 2.866988 1.772953 16 17 16 H 0.000000 17 H 1.775144 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303714 -1.197458 -0.760929 2 6 0 -0.263222 -0.392942 0.000602 3 6 0 1.084421 -0.456615 -0.715111 4 6 0 2.233419 0.280577 -0.036304 5 1 0 3.128374 0.236960 -0.660219 6 1 0 1.983504 1.330822 0.122888 7 1 0 2.483599 -0.163598 0.928645 8 1 0 1.336193 -1.520462 -0.809743 9 1 0 0.944835 -0.074025 -1.730678 10 6 0 -0.181953 -0.840187 1.450431 11 1 0 0.474962 -0.194919 2.033409 12 1 0 -1.171966 -0.827183 1.909820 13 1 0 0.206420 -1.863224 1.489366 14 17 0 -0.830761 1.348859 -0.003942 15 1 0 -1.376644 -0.857702 -1.795711 16 1 0 -1.014504 -2.252945 -0.759293 17 1 0 -2.285535 -1.104578 -0.293601 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0566762 2.3970742 1.9326789 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -104.80559 -11.30197 -11.23312 -11.22700 -11.22683 Alpha occ. eigenvalues -- -11.21580 -10.53248 -8.00058 -7.99801 -7.99799 Alpha occ. eigenvalues -- -1.15936 -1.03708 -1.00213 -0.95261 -0.86936 Alpha occ. eigenvalues -- -0.74347 -0.64343 -0.63636 -0.60771 -0.59136 Alpha occ. eigenvalues -- -0.56073 -0.54525 -0.52230 -0.51026 -0.48647 Alpha occ. eigenvalues -- -0.48195 -0.47015 -0.42307 -0.42215 Alpha virt. eigenvalues -- 0.06705 0.07799 0.08249 0.09018 0.10598 Alpha virt. eigenvalues -- 0.10936 0.11230 0.12176 0.12549 0.13630 Alpha virt. eigenvalues -- 0.14129 0.15278 0.15869 0.16764 0.17280 Alpha virt. eigenvalues -- 0.17812 0.19796 0.20525 0.22335 0.23566 Alpha virt. eigenvalues -- 0.24987 0.25460 0.26578 0.28831 0.30323 Alpha virt. eigenvalues -- 0.31157 0.32075 0.32806 0.33735 0.34814 Alpha virt. eigenvalues -- 0.35244 0.36593 0.37058 0.37767 0.38999 Alpha virt. eigenvalues -- 0.40162 0.40900 0.42096 0.43035 0.50019 Alpha virt. eigenvalues -- 0.51587 0.51929 0.54502 0.56154 0.56354 Alpha virt. eigenvalues -- 0.58768 0.60316 0.61300 0.62816 0.64082 Alpha virt. eigenvalues -- 0.65750 0.66817 0.68889 0.70265 0.70675 Alpha virt. eigenvalues -- 0.72906 0.74485 0.76084 0.76961 0.79236 Alpha virt. eigenvalues -- 0.80364 0.81366 0.83468 0.83931 0.84108 Alpha virt. eigenvalues -- 0.85038 0.86715 0.88146 0.90175 0.93385 Alpha virt. eigenvalues -- 0.94589 0.94792 0.95536 0.98998 1.01308 Alpha virt. eigenvalues -- 1.03967 1.04973 1.08443 1.09649 1.10438 Alpha virt. eigenvalues -- 1.12663 1.17479 1.20721 1.22574 1.26560 Alpha virt. eigenvalues -- 1.28619 1.30791 1.33043 1.33949 1.34984 Alpha virt. eigenvalues -- 1.41121 1.42451 1.45659 1.46528 1.49318 Alpha virt. eigenvalues -- 1.51130 1.53525 1.55338 1.56053 1.58699 Alpha virt. eigenvalues -- 1.64724 1.68995 1.69822 1.71830 1.74463 Alpha virt. eigenvalues -- 1.77076 1.77638 1.78046 1.98118 2.00583 Alpha virt. eigenvalues -- 2.05030 2.07641 2.08678 2.12749 2.14078 Alpha virt. eigenvalues -- 2.20437 2.21927 2.25615 2.32255 2.43130 Alpha virt. eigenvalues -- 2.48913 2.51172 2.54005 2.55444 2.57619 Alpha virt. eigenvalues -- 2.59751 2.60913 2.63635 2.64628 2.66424 Alpha virt. eigenvalues -- 2.67841 2.68881 2.69215 2.70572 2.71870 Alpha virt. eigenvalues -- 2.72889 2.74594 2.76592 2.78310 2.80448 Alpha virt. eigenvalues -- 2.85872 2.87170 2.89408 2.92949 2.96143 Alpha virt. eigenvalues -- 2.98901 3.01565 3.03170 3.05434 3.08292 Alpha virt. eigenvalues -- 3.11483 3.11745 3.16969 3.20916 3.22099 Alpha virt. eigenvalues -- 3.23643 3.26180 3.37687 3.53255 3.54363 Alpha virt. eigenvalues -- 3.59993 3.61274 3.62289 3.65646 3.66908 Alpha virt. eigenvalues -- 3.71970 3.73835 3.77704 3.79043 3.83816 Alpha virt. eigenvalues -- 3.86305 3.91556 3.92586 3.93295 3.93805 Alpha virt. eigenvalues -- 3.96372 3.97511 4.02369 4.03644 4.04308 Alpha virt. eigenvalues -- 4.11488 4.12166 4.15018 4.17794 4.20416 Alpha virt. eigenvalues -- 4.29362 4.45024 4.59508 4.60902 4.63360 Alpha virt. eigenvalues -- 4.63991 4.66308 4.68584 4.75713 4.86136 Alpha virt. eigenvalues -- 4.95124 5.00423 10.61366 24.84449 25.08808 Alpha virt. eigenvalues -- 25.14160 25.18487 25.24617 26.97286 27.06904 Alpha virt. eigenvalues -- 28.30663 219.48905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.881739 -0.699672 0.495439 -0.241174 0.005032 0.000387 2 C -0.699672 7.273765 -0.759360 0.189578 0.017154 -0.002233 3 C 0.495439 -0.759360 6.036894 -0.325780 -0.044792 -0.037009 4 C -0.241174 0.189578 -0.325780 5.590666 0.416858 0.442174 5 H 0.005032 0.017154 -0.044792 0.416858 0.548935 -0.024561 6 H 0.000387 -0.002233 -0.037009 0.442174 -0.024561 0.516236 7 H 0.002309 -0.030297 -0.016427 0.427745 -0.027663 -0.031270 8 H -0.008116 -0.032102 0.449836 -0.033279 -0.003807 0.004775 9 H -0.004965 -0.052808 0.443168 -0.030189 -0.005873 -0.003249 10 C -0.109484 -0.237745 -0.077487 0.078365 -0.001196 -0.002024 11 H 0.014559 -0.018714 -0.021052 0.007884 0.000124 0.000048 12 H 0.005479 -0.029362 0.027815 -0.003354 0.000012 -0.000095 13 H -0.018809 -0.023763 -0.010377 0.000898 -0.000051 0.000116 14 Cl 0.177776 -0.974077 0.088465 0.101520 -0.001938 -0.011453 15 H 0.405532 -0.004919 -0.012002 -0.001612 -0.000031 0.000055 16 H 0.420461 -0.017021 -0.032103 0.002009 -0.000008 0.000028 17 H 0.419343 -0.017254 0.020748 0.000545 0.000007 -0.000005 7 8 9 10 11 12 1 C 0.002309 -0.008116 -0.004965 -0.109484 0.014559 0.005479 2 C -0.030297 -0.032102 -0.052808 -0.237745 -0.018714 -0.029362 3 C -0.016427 0.449836 0.443168 -0.077487 -0.021052 0.027815 4 C 0.427745 -0.033279 -0.030189 0.078365 0.007884 -0.003354 5 H -0.027663 -0.003807 -0.005873 -0.001196 0.000124 0.000012 6 H -0.031270 0.004775 -0.003249 -0.002024 0.000048 -0.000095 7 H 0.563504 -0.006296 0.005311 -0.001827 -0.003683 0.000291 8 H -0.006296 0.558378 -0.035390 -0.023131 0.000734 -0.000179 9 H 0.005311 -0.035390 0.545217 0.024747 -0.000278 -0.000132 10 C -0.001827 -0.023131 0.024747 5.588212 0.417609 0.409264 11 H -0.003683 0.000734 -0.000278 0.417609 0.521596 -0.023964 12 H 0.000291 -0.000179 -0.000132 0.409264 -0.023964 0.516812 13 H -0.000055 0.000002 0.000083 0.425922 -0.027534 -0.026952 14 Cl 0.004173 0.015943 -0.000875 0.245418 0.000115 -0.009535 15 H 0.000012 0.000370 0.001528 0.024488 -0.000212 -0.000176 16 H 0.000056 0.001265 0.000992 -0.016663 0.000037 0.000736 17 H -0.000003 -0.000055 -0.000162 -0.010983 -0.000178 0.000785 13 14 15 16 17 1 C -0.018809 0.177776 0.405532 0.420461 0.419343 2 C -0.023763 -0.974077 -0.004919 -0.017021 -0.017254 3 C -0.010377 0.088465 -0.012002 -0.032103 0.020748 4 C 0.000898 0.101520 -0.001612 0.002009 0.000545 5 H -0.000051 -0.001938 -0.000031 -0.000008 0.000007 6 H 0.000116 -0.011453 0.000055 0.000028 -0.000005 7 H -0.000055 0.004173 0.000012 0.000056 -0.000003 8 H 0.000002 0.015943 0.000370 0.001265 -0.000055 9 H 0.000083 -0.000875 0.001528 0.000992 -0.000162 10 C 0.425922 0.245418 0.024488 -0.016663 -0.010983 11 H -0.027534 0.000115 -0.000212 0.000037 -0.000178 12 H -0.026952 -0.009535 -0.000176 0.000736 0.000785 13 H 0.531134 0.017411 -0.000058 0.001170 0.000740 14 Cl 0.017411 17.854534 -0.014164 0.025785 -0.014840 15 H -0.000058 -0.014164 0.515007 -0.027510 -0.024373 16 H 0.001170 0.025785 -0.027510 0.534618 -0.026839 17 H 0.000740 -0.014840 -0.024373 -0.026839 0.513506 Mulliken charges: 1 1 C -0.745838 2 C 1.418828 3 C -0.225976 4 C -0.622851 5 H 0.121797 6 H 0.148080 7 H 0.114120 8 H 0.111050 9 H 0.112875 10 C -0.733484 11 H 0.132909 12 H 0.132554 13 H 0.130124 14 Cl -0.504259 15 H 0.138064 16 H 0.132989 17 H 0.139018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.335767 2 C 1.418828 3 C -0.002051 4 C -0.238854 10 C -0.337897 14 Cl -0.504259 Electronic spatial extent (au): = 790.0899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8727 Y= -2.3188 Z= -0.0068 Tot= 2.4776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2088 YY= -48.2425 ZZ= -46.3399 XY= 1.5794 XZ= -0.2280 YZ= -0.1225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0550 YY= -0.9788 ZZ= 0.9239 XY= 1.5794 XZ= -0.2280 YZ= -0.1225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2773 YYY= 1.9710 ZZZ= -0.7619 XYY= 0.4363 XXY= -0.5885 XXZ= -0.1603 XZZ= -0.4510 YZZ= 1.0143 YYZ= 0.2381 XYZ= 0.0152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -503.4131 YYYY= -332.7595 ZZZZ= -234.4943 XXXY= -1.2286 XXXZ= -6.8852 YYYX= -8.3712 YYYZ= 0.2102 ZZZX= 1.2908 ZZZY= -0.3237 XXYY= -143.8001 XXZZ= -121.0658 YYZZ= -101.1416 XXYZ= -1.2919 YYXZ= 0.3478 ZZXY= -0.0771 N-N= 3.193915038430D+02 E-N=-2.188241326464D+03 KE= 6.552240897825D+02 B after Tr= 0.088089 -0.091460 -0.006887 Rot= 0.999997 -0.002063 -0.001165 -0.001177 Ang= -0.30 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 C,2,B9,1,A8,3,D7,0 H,10,B10,2,A9,1,D8,0 H,10,B11,2,A10,1,D9,0 H,10,B12,2,A11,1,D10,0 Cl,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51980219 B2=1.5272337 B3=1.52460723 B4=1.09184052 B5=1.09124403 B6=1.0913335 B7=1.09732132 B8=1.09418205 B9=1.5194199 B10=1.08984985 B11=1.09148251 B12=1.09496711 B13=1.8319369 B14=1.09157072 B15=1.09439404 B16=1.09132674 A1=110.31782257 A2=115.86188218 A3=110.12067627 A4=110.96005157 A5=111.69347706 A6=106.45698131 A7=107.92762736 A8=111.0341727 A9=111.6156553 A10=110.4620171 A11=109.14239891 A12=106.85611056 A13=110.85360017 A14=109.19991816 A15=110.87342883 D1=-178.44039522 D2=-175.82978118 D3=-56.26912446 D4=64.77374019 D5=-56.39954282 D6=57.89557623 D7=-125.8257766 D8=-173.34955785 D9=-52.75521605 D10=66.49763603 D11=117.3648132 D12=-55.5350989 D13=64.09643436 D14=-176.26521793 1\1\GINC-COMPUTE-0-9\FOpt\RMP2-FC\6-311+G(2d,p)\C5H11Cl1\ZDANOVSKAIA\2 5-Apr-2017\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\8. 2-ch loro-2-butanol\\0,1\C,0.0362663045,-0.0434276994,0.0025490832\C,0.0026 638683,-0.0593097545,1.5218967537\C,1.4209741148,0.0071139266,2.084414 9443\C,1.5365646613,-0.0386188069,3.6039459702\H,2.5782070275,0.088774 8734,3.9053887602\H,0.9517320649,0.7595215095,4.064115952\H,1.19246164 06,-0.9929959974,4.0061475251\H,1.9678922012,-0.8388764581,1.649334556 \H,1.8925476277,0.9175338323,1.702330705\C,-0.780190843,-1.2550611824, 2.0376038979\H,-0.9099488137,-1.2139064995,3.1189187752\H,-1.767836568 8,-1.2930245973,1.574517773\H,-0.2411618289,-2.1737179825,1.7836937318 \Cl,-0.8923186451,1.4496328431,2.0492404348\H,0.5787917795,0.829546708 8,-0.3650218959\H,0.5419594419,-0.9454376995,-0.3557116147\H,-0.974480 0617,-0.0241592118,-0.4085647204\\Version=EM64L-G09RevD.01\State=1-A\H F=-655.3216982\MP2=-656.2830542\RMSD=4.465e-09\RMSF=2.053e-06\Dipole=0 .450413,-0.7059132,-0.2133358\PG=C01 [X(C5H11Cl1)]\\@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 11 hours 29 minutes 49.9 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 10:50:06 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311+G(2d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/113420/Gau-24553.chk" --------------------- 8. 2-chloro-2-butanol --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0322798116,-0.03568865,0.0018744005 C,0,-0.0013226247,-0.0515707051,1.5212220711 C,0,1.4169876218,0.0148529759,2.0837402616 C,0,1.5325781683,-0.0308797576,3.6032712875 H,0,2.5742205345,0.0965139227,3.9047140776 H,0,0.947745572,0.7672605589,4.0634412693 H,0,1.1884751476,-0.985256948,4.0054728424 H,0,1.9639057082,-0.8311374088,1.6486598734 H,0,1.8885611347,0.9252728817,1.7016560223 C,0,-0.7841773359,-1.2473221331,2.0369292152 H,0,-0.9139353067,-1.2061674502,3.1182440926 H,0,-1.7718230618,-1.285285548,1.5738430903 H,0,-0.2451483218,-2.1659789331,1.7830190492 Cl,0,-0.8963051381,1.4573718924,2.0485657522 H,0,0.5748052865,0.8372857581,-0.3656965786 H,0,0.537972949,-0.9376986501,-0.3563862973 H,0,-0.9784665547,-0.0164201625,-0.4092394031 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5198 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0916 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0913 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5272 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.5194 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.8319 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5246 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0973 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0942 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0918 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0912 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0913 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0915 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.8536 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.1999 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.8734 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 108.6183 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 108.6232 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.614 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.3178 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 111.0342 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 106.8561 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 112.8115 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 108.1708 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 107.386 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.8619 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 106.457 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 107.9276 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.5275 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 109.8962 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 106.7514 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.1207 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 110.9601 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.6935 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.0309 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.5234 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.3743 calculate D2E/DX2 analytically ! ! A25 A(2,10,11) 111.6157 calculate D2E/DX2 analytically ! ! A26 A(2,10,12) 110.462 calculate D2E/DX2 analytically ! ! A27 A(2,10,13) 109.1424 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 108.3324 calculate D2E/DX2 analytically ! ! A29 A(11,10,13) 108.685 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 108.5349 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -55.5351 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,10) 178.6391 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 61.8297 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) 64.0964 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,10) -61.7293 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) -178.5388 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -176.2652 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,10) 57.909 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,14) -58.9004 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -178.4404 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -56.3995 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 57.8956 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) -53.6241 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) 68.4167 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -177.2882 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) 65.0105 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,8) -172.9486 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,9) -58.6535 calculate D2E/DX2 analytically ! ! D19 D(1,2,10,11) -173.3496 calculate D2E/DX2 analytically ! ! D20 D(1,2,10,12) -52.7552 calculate D2E/DX2 analytically ! ! D21 D(1,2,10,13) 66.4976 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,11) 62.2258 calculate D2E/DX2 analytically ! ! D23 D(3,2,10,12) -177.1799 calculate D2E/DX2 analytically ! ! D24 D(3,2,10,13) -57.927 calculate D2E/DX2 analytically ! ! D25 D(14,2,10,11) -56.8654 calculate D2E/DX2 analytically ! ! D26 D(14,2,10,12) 63.7289 calculate D2E/DX2 analytically ! ! D27 D(14,2,10,13) -177.0182 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -175.8298 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,6) -56.2691 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,7) 64.7737 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,5) 63.7751 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,6) -176.6643 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,7) -55.6214 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,5) -53.1985 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,6) 66.3621 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,7) -172.595 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032280 -0.035689 0.001874 2 6 0 -0.001323 -0.051571 1.521222 3 6 0 1.416988 0.014853 2.083740 4 6 0 1.532578 -0.030880 3.603271 5 1 0 2.574221 0.096514 3.904714 6 1 0 0.947746 0.767261 4.063441 7 1 0 1.188475 -0.985257 4.005473 8 1 0 1.963906 -0.831137 1.648660 9 1 0 1.888561 0.925273 1.701656 10 6 0 -0.784177 -1.247322 2.036929 11 1 0 -0.913935 -1.206167 3.118244 12 1 0 -1.771823 -1.285286 1.573843 13 1 0 -0.245148 -2.165979 1.783019 14 17 0 -0.896305 1.457372 2.048566 15 1 0 0.574805 0.837286 -0.365697 16 1 0 0.537973 -0.937699 -0.356386 17 1 0 -0.978467 -0.016420 -0.409239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519802 0.000000 3 C 2.500827 1.527234 0.000000 4 C 3.901407 2.586157 1.524607 0.000000 5 H 4.659517 3.512319 2.159121 1.091841 0.000000 6 H 4.240180 2.834448 2.169221 1.091244 1.766498 7 H 4.274022 2.908417 2.178415 1.091333 1.760872 8 H 2.660041 2.118038 1.097321 2.155681 2.514518 9 H 2.694158 2.135050 1.094182 2.158030 2.451619 10 C 2.505216 1.519420 2.537795 3.049675 4.071038 11 H 3.460795 2.171735 2.827418 2.757169 3.805620 12 H 2.699512 2.158586 3.481217 4.075682 5.121565 13 H 2.790623 2.144460 2.758470 3.321487 4.191575 14 Cl 2.698230 1.831937 2.726430 3.245224 4.164345 15 H 1.091571 2.163897 2.717611 4.174176 4.773134 16 H 1.094394 2.145105 2.763013 4.182158 4.834550 17 H 1.091327 2.163961 3.457474 4.733476 5.589681 6 7 8 9 10 6 H 0.000000 7 H 1.769923 0.000000 8 H 3.068978 2.485883 0.000000 9 H 2.547181 3.073730 1.758824 0.000000 10 C 3.341385 2.799143 2.806408 3.460651 0.000000 11 H 2.872920 2.292620 3.253044 3.795227 1.089850 12 H 4.219846 3.842682 3.763976 4.278004 1.091483 13 H 3.902206 2.896322 2.584526 3.757017 1.094967 14 Cl 2.817179 3.760616 3.684835 2.856389 2.707042 15 H 4.445363 4.775497 2.961565 2.451049 3.459051 16 H 4.754963 4.410355 2.462692 3.087117 2.751710 17 H 4.932476 5.012381 3.681884 3.682732 2.745288 11 12 13 14 15 11 H 0.000000 12 H 1.768447 0.000000 13 H 1.775201 1.774855 0.000000 14 Cl 2.870360 2.917887 3.690961 0.000000 15 H 4.304636 3.711305 3.782711 2.894363 0.000000 16 H 3.775337 3.030142 2.588244 3.684740 1.775391 17 H 3.723278 2.484361 3.156637 2.866988 1.772953 16 17 16 H 0.000000 17 H 1.775144 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303714 -1.197458 -0.760929 2 6 0 -0.263222 -0.392942 0.000602 3 6 0 1.084421 -0.456615 -0.715111 4 6 0 2.233419 0.280577 -0.036304 5 1 0 3.128374 0.236960 -0.660219 6 1 0 1.983504 1.330822 0.122888 7 1 0 2.483599 -0.163598 0.928645 8 1 0 1.336193 -1.520462 -0.809743 9 1 0 0.944835 -0.074025 -1.730678 10 6 0 -0.181953 -0.840187 1.450431 11 1 0 0.474962 -0.194919 2.033409 12 1 0 -1.171966 -0.827183 1.909820 13 1 0 0.206420 -1.863224 1.489366 14 17 0 -0.830761 1.348859 -0.003942 15 1 0 -1.376644 -0.857702 -1.795711 16 1 0 -1.014504 -2.252945 -0.759293 17 1 0 -2.285535 -1.104578 -0.293601 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0566762 2.3970742 1.9326789 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.3915038430 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.89D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-13362/113420/Gau-24553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RHF) = -655.321698191 A.U. after 1 cycles NFock= 1 Conv=0.89D-09 -V/T= 2.0001 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 10 NFV= 0 NROrb= 226 NOA= 19 NOB= 19 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.65795513D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Permanent disk used for amplitudes= 44692335 words. Estimated scratch disk usage= 558791720 words. Actual scratch disk usage= 507955240 words. JobTyp=1 Pass 1: I= 11 to 29 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4179817276D-01 E2= -0.1147199866D+00 alpha-beta T2 = 0.2455696657D+00 E2= -0.7319160198D+00 beta-beta T2 = 0.4179817276D-01 E2= -0.1147199866D+00 ANorm= 0.1152894623D+01 E2 = -0.9613559930D+00 EUMP2 = -0.65628305418398D+03 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 54. 51 vectors produced by pass 0 Test12= 1.11D-14 1.85D-09 XBig12= 2.13D+01 1.30D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.11D-14 1.85D-09 XBig12= 1.03D+00 1.41D-01. 51 vectors produced by pass 2 Test12= 1.11D-14 1.85D-09 XBig12= 2.78D-02 2.80D-02. 51 vectors produced by pass 3 Test12= 1.11D-14 1.85D-09 XBig12= 4.30D-04 2.84D-03. 51 vectors produced by pass 4 Test12= 1.11D-14 1.85D-09 XBig12= 3.89D-06 2.07D-04. 51 vectors produced by pass 5 Test12= 1.11D-14 1.85D-09 XBig12= 3.00D-08 1.69D-05. 48 vectors produced by pass 6 Test12= 1.11D-14 1.85D-09 XBig12= 2.36D-10 1.47D-06. 7 vectors produced by pass 7 Test12= 1.11D-14 1.85D-09 XBig12= 1.27D-12 9.98D-08. 3 vectors produced by pass 8 Test12= 1.11D-14 1.85D-09 XBig12= 6.72D-15 7.87D-09. 2 vectors produced by pass 9 Test12= 1.11D-14 1.85D-09 XBig12= 1.83D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 366 with 54 vectors. 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. MDV= 268435456. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 72072018 In DefCFB: NBatch= 1 ICI= 29 ICA=207 LFMax= 30 Large arrays: LIAPS= 1405374336 LIARS= 385584696 words. Semi-Direct transformation. ModeAB= 4 MOrb= 29 LenV= 266989589 LASXX= 175202137 LTotXX= 175202137 LenRXX= 352635940 LTotAB= 177433803 MaxLAS= 210836264 LenRXY= 0 NonZer= 527838077 LenScr= 794863616 LnRSAI= 210836264 LnScr1= 317495296 LExtra= 0 Total= 1675831116 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 29. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4179817276D-01 E2= -0.1147199866D+00 alpha-beta T2 = 0.2455696657D+00 E2= -0.7319160198D+00 beta-beta T2 = 0.4179817276D-01 E2= -0.1147199866D+00 ANorm= 0.1630439212D+01 E2 = -0.9613559930D+00 EUMP2 = -0.65628305418398D+03 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.64D-03 Max=2.75D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.31D-04 Max=7.68D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=2.98D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.34D-05 Max=6.52D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.68D-05 Max=2.29D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.15D-06 Max=9.64D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.11D-06 Max=1.17D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.27D-07 Max=3.04D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.26D-08 Max=8.85D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.83D-08 Max=1.89D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.39D-09 Max=4.69D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-09 Max=1.32D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.86D-10 Max=4.54D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.08D-11 Max=1.29D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.33D-11 Max=2.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Would need an additional 692642170 words for in-memory AO integral storage. DD1Dir will call FoFJK 3 times, MxPair= 290 NAB= 435 NAA= 0 NBB= 0 NumPrc= 12. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 290 IRICut= 362 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 290 NMatS0= 0 NMatT0= 145 NMatD0= 290 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 8.63% of shell-pairs survive. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -104.80559 -11.30197 -11.23312 -11.22700 -11.22683 Alpha occ. eigenvalues -- -11.21580 -10.53248 -8.00058 -7.99801 -7.99799 Alpha occ. eigenvalues -- -1.15936 -1.03708 -1.00213 -0.95261 -0.86936 Alpha occ. eigenvalues -- -0.74347 -0.64343 -0.63636 -0.60771 -0.59136 Alpha occ. eigenvalues -- -0.56073 -0.54525 -0.52230 -0.51026 -0.48647 Alpha occ. eigenvalues -- -0.48195 -0.47015 -0.42307 -0.42215 Alpha virt. eigenvalues -- 0.06705 0.07799 0.08249 0.09018 0.10598 Alpha virt. eigenvalues -- 0.10936 0.11230 0.12176 0.12549 0.13630 Alpha virt. eigenvalues -- 0.14129 0.15278 0.15869 0.16764 0.17280 Alpha virt. eigenvalues -- 0.17812 0.19796 0.20525 0.22335 0.23566 Alpha virt. eigenvalues -- 0.24987 0.25460 0.26578 0.28831 0.30323 Alpha virt. eigenvalues -- 0.31157 0.32075 0.32806 0.33735 0.34814 Alpha virt. eigenvalues -- 0.35244 0.36593 0.37058 0.37767 0.38999 Alpha virt. eigenvalues -- 0.40162 0.40900 0.42096 0.43035 0.50019 Alpha virt. eigenvalues -- 0.51587 0.51929 0.54502 0.56154 0.56354 Alpha virt. eigenvalues -- 0.58768 0.60316 0.61300 0.62816 0.64082 Alpha virt. eigenvalues -- 0.65750 0.66817 0.68889 0.70265 0.70675 Alpha virt. eigenvalues -- 0.72906 0.74485 0.76084 0.76961 0.79236 Alpha virt. eigenvalues -- 0.80364 0.81366 0.83468 0.83931 0.84108 Alpha virt. eigenvalues -- 0.85038 0.86715 0.88146 0.90175 0.93385 Alpha virt. eigenvalues -- 0.94589 0.94792 0.95536 0.98998 1.01308 Alpha virt. eigenvalues -- 1.03967 1.04973 1.08443 1.09649 1.10438 Alpha virt. eigenvalues -- 1.12663 1.17479 1.20721 1.22574 1.26560 Alpha virt. eigenvalues -- 1.28619 1.30791 1.33043 1.33949 1.34984 Alpha virt. eigenvalues -- 1.41121 1.42451 1.45659 1.46528 1.49318 Alpha virt. eigenvalues -- 1.51130 1.53525 1.55338 1.56053 1.58699 Alpha virt. eigenvalues -- 1.64724 1.68995 1.69822 1.71830 1.74463 Alpha virt. eigenvalues -- 1.77076 1.77638 1.78046 1.98118 2.00583 Alpha virt. eigenvalues -- 2.05030 2.07641 2.08678 2.12749 2.14078 Alpha virt. eigenvalues -- 2.20437 2.21927 2.25615 2.32255 2.43130 Alpha virt. eigenvalues -- 2.48913 2.51172 2.54005 2.55444 2.57619 Alpha virt. eigenvalues -- 2.59751 2.60913 2.63635 2.64628 2.66424 Alpha virt. eigenvalues -- 2.67841 2.68881 2.69215 2.70572 2.71870 Alpha virt. eigenvalues -- 2.72889 2.74594 2.76592 2.78310 2.80448 Alpha virt. eigenvalues -- 2.85872 2.87170 2.89408 2.92949 2.96143 Alpha virt. eigenvalues -- 2.98901 3.01565 3.03170 3.05434 3.08292 Alpha virt. eigenvalues -- 3.11483 3.11745 3.16969 3.20916 3.22099 Alpha virt. eigenvalues -- 3.23643 3.26180 3.37687 3.53255 3.54363 Alpha virt. eigenvalues -- 3.59993 3.61274 3.62289 3.65646 3.66908 Alpha virt. eigenvalues -- 3.71970 3.73835 3.77704 3.79043 3.83816 Alpha virt. eigenvalues -- 3.86305 3.91556 3.92586 3.93295 3.93805 Alpha virt. eigenvalues -- 3.96372 3.97511 4.02369 4.03644 4.04308 Alpha virt. eigenvalues -- 4.11488 4.12166 4.15018 4.17794 4.20416 Alpha virt. eigenvalues -- 4.29362 4.45024 4.59508 4.60902 4.63360 Alpha virt. eigenvalues -- 4.63991 4.66308 4.68584 4.75713 4.86136 Alpha virt. eigenvalues -- 4.95124 5.00423 10.61366 24.84449 25.08808 Alpha virt. eigenvalues -- 25.14160 25.18487 25.24617 26.97286 27.06904 Alpha virt. eigenvalues -- 28.30663 219.48905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.881739 -0.699672 0.495439 -0.241174 0.005032 0.000387 2 C -0.699672 7.273765 -0.759360 0.189578 0.017154 -0.002233 3 C 0.495439 -0.759360 6.036894 -0.325780 -0.044792 -0.037009 4 C -0.241174 0.189578 -0.325780 5.590666 0.416858 0.442174 5 H 0.005032 0.017154 -0.044792 0.416858 0.548935 -0.024561 6 H 0.000387 -0.002233 -0.037009 0.442174 -0.024561 0.516236 7 H 0.002309 -0.030297 -0.016427 0.427745 -0.027663 -0.031270 8 H -0.008116 -0.032102 0.449836 -0.033279 -0.003807 0.004775 9 H -0.004965 -0.052808 0.443168 -0.030189 -0.005873 -0.003249 10 C -0.109484 -0.237745 -0.077487 0.078365 -0.001196 -0.002024 11 H 0.014559 -0.018714 -0.021052 0.007884 0.000124 0.000048 12 H 0.005479 -0.029362 0.027815 -0.003354 0.000012 -0.000095 13 H -0.018809 -0.023763 -0.010377 0.000898 -0.000051 0.000116 14 Cl 0.177776 -0.974076 0.088465 0.101520 -0.001938 -0.011453 15 H 0.405532 -0.004919 -0.012002 -0.001612 -0.000031 0.000055 16 H 0.420461 -0.017021 -0.032103 0.002009 -0.000008 0.000028 17 H 0.419343 -0.017254 0.020748 0.000545 0.000007 -0.000005 7 8 9 10 11 12 1 C 0.002309 -0.008116 -0.004965 -0.109484 0.014559 0.005479 2 C -0.030297 -0.032102 -0.052808 -0.237745 -0.018714 -0.029362 3 C -0.016427 0.449836 0.443168 -0.077487 -0.021052 0.027815 4 C 0.427745 -0.033279 -0.030189 0.078365 0.007884 -0.003354 5 H -0.027663 -0.003807 -0.005873 -0.001196 0.000124 0.000012 6 H -0.031270 0.004775 -0.003249 -0.002024 0.000048 -0.000095 7 H 0.563504 -0.006296 0.005311 -0.001827 -0.003683 0.000291 8 H -0.006296 0.558378 -0.035390 -0.023131 0.000734 -0.000179 9 H 0.005311 -0.035390 0.545217 0.024747 -0.000278 -0.000132 10 C -0.001827 -0.023131 0.024747 5.588212 0.417609 0.409264 11 H -0.003683 0.000734 -0.000278 0.417609 0.521596 -0.023964 12 H 0.000291 -0.000179 -0.000132 0.409264 -0.023964 0.516812 13 H -0.000055 0.000002 0.000083 0.425922 -0.027534 -0.026952 14 Cl 0.004173 0.015943 -0.000875 0.245418 0.000115 -0.009535 15 H 0.000012 0.000370 0.001528 0.024488 -0.000212 -0.000176 16 H 0.000056 0.001265 0.000992 -0.016663 0.000037 0.000736 17 H -0.000003 -0.000055 -0.000162 -0.010983 -0.000178 0.000785 13 14 15 16 17 1 C -0.018809 0.177776 0.405532 0.420461 0.419343 2 C -0.023763 -0.974076 -0.004919 -0.017021 -0.017254 3 C -0.010377 0.088465 -0.012002 -0.032103 0.020748 4 C 0.000898 0.101520 -0.001612 0.002009 0.000545 5 H -0.000051 -0.001938 -0.000031 -0.000008 0.000007 6 H 0.000116 -0.011453 0.000055 0.000028 -0.000005 7 H -0.000055 0.004173 0.000012 0.000056 -0.000003 8 H 0.000002 0.015943 0.000370 0.001265 -0.000055 9 H 0.000083 -0.000875 0.001528 0.000992 -0.000162 10 C 0.425922 0.245418 0.024488 -0.016663 -0.010983 11 H -0.027534 0.000115 -0.000212 0.000037 -0.000178 12 H -0.026952 -0.009535 -0.000176 0.000736 0.000785 13 H 0.531134 0.017411 -0.000058 0.001170 0.000740 14 Cl 0.017411 17.854534 -0.014164 0.025785 -0.014840 15 H -0.000058 -0.014164 0.515007 -0.027510 -0.024373 16 H 0.001170 0.025785 -0.027510 0.534618 -0.026839 17 H 0.000740 -0.014840 -0.024373 -0.026839 0.513506 Mulliken charges: 1 1 C -0.745838 2 C 1.418828 3 C -0.225976 4 C -0.622851 5 H 0.121797 6 H 0.148080 7 H 0.114120 8 H 0.111050 9 H 0.112875 10 C -0.733484 11 H 0.132909 12 H 0.132554 13 H 0.130124 14 Cl -0.504259 15 H 0.138064 16 H 0.132989 17 H 0.139018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.335767 2 C 1.418828 3 C -0.002051 4 C -0.238854 10 C -0.337897 14 Cl -0.504259 APT charges: 1 1 C -0.025419 2 C 0.416947 3 C 0.029883 4 C 0.025666 5 H -0.011444 6 H 0.013339 7 H -0.008677 8 H -0.031779 9 H -0.017592 10 C -0.035373 11 H 0.012720 12 H 0.007540 13 H -0.005245 14 Cl -0.376282 15 H 0.007609 16 H -0.005137 17 H 0.003243 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019703 2 C 0.416947 3 C -0.019488 4 C 0.018884 10 C -0.020358 14 Cl -0.376282 Electronic spatial extent (au): = 790.0899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8727 Y= -2.3188 Z= -0.0068 Tot= 2.4776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2088 YY= -48.2425 ZZ= -46.3399 XY= 1.5795 XZ= -0.2280 YZ= -0.1225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0550 YY= -0.9788 ZZ= 0.9239 XY= 1.5795 XZ= -0.2280 YZ= -0.1225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2773 YYY= 1.9710 ZZZ= -0.7619 XYY= 0.4363 XXY= -0.5885 XXZ= -0.1603 XZZ= -0.4510 YZZ= 1.0143 YYZ= 0.2381 XYZ= 0.0152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -503.4131 YYYY= -332.7595 ZZZZ= -234.4943 XXXY= -1.2286 XXXZ= -6.8852 YYYX= -8.3712 YYYZ= 0.2102 ZZZX= 1.2908 ZZZY= -0.3237 XXYY= -143.8001 XXZZ= -121.0658 YYZZ= -101.1416 XXYZ= -1.2919 YYXZ= 0.3478 ZZXY= -0.0771 N-N= 3.193915038430D+02 E-N=-2.188241326682D+03 KE= 6.552240897992D+02 Exact polarizability: 75.764 -0.962 76.888 0.332 0.111 68.519 Approx polarizability: 62.651 -2.806 69.876 -0.157 -0.099 61.873 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3258 -0.3331 0.0018 0.0025 0.0030 0.4829 Low frequencies --- 114.6895 211.1371 244.4978 Diagonal vibrational polarizability: 1.9033352 3.6227683 0.8374338 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 114.6895 211.1371 244.4978 Red. masses -- 1.8957 1.7471 1.3926 Frc consts -- 0.0147 0.0459 0.0490 IR Inten -- 0.2335 0.6007 0.0755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.07 -0.01 0.04 0.06 0.00 -0.05 2 6 -0.01 -0.03 0.02 -0.02 -0.04 0.00 0.01 0.01 0.02 3 6 0.01 -0.08 0.06 -0.02 0.00 -0.01 0.02 -0.02 0.03 4 6 -0.05 0.16 -0.10 -0.11 0.10 0.06 0.08 -0.02 -0.07 5 1 0.01 -0.08 0.00 -0.20 0.59 -0.10 -0.05 0.19 -0.28 6 1 -0.06 0.22 -0.52 -0.40 -0.03 0.47 0.00 -0.07 0.16 7 1 -0.14 0.53 0.09 0.17 -0.17 -0.14 0.34 -0.16 -0.21 8 1 0.09 -0.08 0.30 0.06 0.02 -0.03 0.00 -0.03 0.06 9 1 0.00 -0.31 -0.03 -0.04 0.02 0.01 -0.01 -0.06 0.02 10 6 -0.09 -0.06 0.01 0.01 -0.05 -0.01 -0.08 0.04 0.04 11 1 -0.05 -0.14 0.04 0.12 -0.12 -0.04 0.19 -0.17 -0.03 12 1 -0.10 0.02 -0.02 0.04 0.05 0.05 -0.06 0.45 0.08 13 1 -0.19 -0.10 0.00 -0.09 -0.09 -0.03 -0.47 -0.10 0.08 14 17 0.07 -0.01 0.02 0.09 -0.01 -0.04 -0.03 -0.01 0.02 15 1 0.00 0.08 -0.02 -0.13 0.01 0.05 0.00 0.14 0.00 16 1 -0.03 0.02 -0.09 -0.09 -0.02 0.01 0.17 0.03 -0.20 17 1 -0.02 0.01 -0.04 -0.04 0.01 0.10 0.06 -0.16 -0.01 4 5 6 A A A Frequencies -- 272.0892 306.8307 310.5624 Red. masses -- 1.1696 2.2326 1.2354 Frc consts -- 0.0510 0.1238 0.0702 IR Inten -- 0.0902 0.5298 0.0585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.02 -0.08 0.18 0.01 -0.01 -0.05 0.07 2 6 0.01 0.00 0.00 0.04 0.01 0.02 0.00 0.01 -0.01 3 6 0.01 -0.01 0.01 0.07 -0.07 0.08 0.00 0.08 -0.04 4 6 -0.01 -0.01 0.05 0.07 0.02 0.02 0.01 0.01 0.03 5 1 0.06 -0.13 0.15 0.02 0.10 -0.06 0.08 -0.19 0.15 6 1 0.05 0.02 -0.07 -0.01 0.00 0.04 0.14 0.06 -0.12 7 1 -0.14 0.07 0.12 0.19 0.04 -0.01 -0.17 0.08 0.11 8 1 0.01 -0.01 0.03 0.06 -0.08 0.23 0.01 0.10 -0.16 9 1 0.05 -0.02 0.00 0.12 -0.20 0.02 -0.02 0.20 0.01 10 6 0.06 -0.02 -0.01 0.11 -0.08 -0.01 -0.01 -0.05 -0.03 11 1 0.17 -0.09 -0.05 0.25 -0.19 -0.03 0.31 -0.35 -0.06 12 1 0.10 0.07 0.06 0.17 -0.02 0.11 0.04 0.34 0.07 13 1 -0.04 -0.05 -0.06 0.02 -0.12 -0.14 -0.44 -0.22 -0.11 14 17 -0.02 0.00 -0.03 -0.09 -0.03 -0.05 0.01 0.01 -0.01 15 1 -0.42 0.39 0.17 0.14 0.10 -0.04 0.06 -0.24 0.00 16 1 0.18 0.09 -0.43 -0.42 0.09 0.16 -0.07 -0.07 0.28 17 1 0.08 -0.33 0.35 -0.10 0.55 -0.12 -0.02 0.10 0.01 7 8 9 A A A Frequencies -- 334.7284 375.8582 401.6967 Red. masses -- 2.3541 2.7773 2.3752 Frc consts -- 0.1554 0.2312 0.2258 IR Inten -- 0.5022 1.9104 0.3778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.09 -0.09 0.12 0.01 -0.09 -0.05 0.12 2 6 0.01 -0.02 -0.10 0.04 -0.05 0.01 0.05 0.02 -0.13 3 6 0.02 -0.09 -0.05 0.03 0.13 -0.06 0.14 -0.05 -0.03 4 6 -0.11 -0.01 0.07 0.07 0.04 -0.01 0.11 0.03 0.02 5 1 0.00 0.02 0.22 0.09 -0.06 0.03 0.10 0.16 0.00 6 1 -0.20 -0.02 -0.02 0.17 0.07 -0.04 0.00 0.00 0.09 7 1 -0.23 0.06 0.13 -0.03 0.03 0.01 0.16 -0.01 -0.01 8 1 0.03 -0.10 0.08 0.09 0.16 -0.35 0.14 -0.06 0.14 9 1 0.13 -0.18 -0.10 -0.08 0.37 0.04 0.26 -0.18 -0.09 10 6 0.10 0.20 -0.05 -0.10 0.09 0.07 -0.11 0.03 -0.14 11 1 0.30 0.20 -0.29 -0.23 0.22 0.08 -0.26 0.06 -0.02 12 1 0.17 0.53 0.09 -0.17 0.13 -0.09 -0.19 -0.04 -0.33 13 1 -0.11 0.12 0.14 -0.06 0.11 0.31 -0.06 0.05 -0.08 14 17 0.00 -0.04 0.08 0.04 -0.16 -0.01 -0.03 0.02 0.05 15 1 0.07 -0.07 -0.12 -0.12 0.26 0.06 -0.39 -0.21 0.09 16 1 -0.11 -0.03 0.00 -0.29 0.07 -0.12 -0.10 -0.06 0.21 17 1 -0.05 0.11 -0.16 -0.03 0.27 0.10 0.04 0.01 0.39 10 11 12 A A A Frequencies -- 491.7461 587.2928 789.9962 Red. masses -- 2.7704 3.7333 1.3645 Frc consts -- 0.3947 0.7587 0.5017 IR Inten -- 0.1648 19.1962 0.8483 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.13 0.10 0.11 0.10 0.09 0.04 0.02 0.03 2 6 0.17 0.04 0.03 -0.07 0.27 -0.02 0.02 -0.05 0.00 3 6 0.04 -0.10 -0.17 -0.13 0.06 0.10 -0.01 -0.07 0.10 4 6 -0.15 -0.05 -0.03 -0.05 -0.03 0.00 -0.02 -0.04 0.02 5 1 0.03 0.15 0.22 -0.14 -0.10 -0.12 -0.15 0.05 -0.18 6 1 -0.38 -0.11 0.00 0.09 0.00 0.05 -0.25 -0.04 -0.28 7 1 -0.35 -0.08 0.01 0.04 -0.08 -0.05 0.28 0.33 0.11 8 1 -0.01 -0.11 -0.15 -0.26 0.00 0.39 -0.10 -0.04 -0.46 9 1 -0.04 -0.08 -0.15 0.00 -0.19 -0.01 -0.04 0.45 0.29 10 6 -0.05 -0.03 0.04 -0.01 0.06 -0.17 -0.01 0.02 -0.09 11 1 -0.16 -0.15 0.29 0.02 -0.09 -0.05 0.01 0.06 -0.15 12 1 -0.18 0.01 -0.23 0.01 -0.07 -0.11 0.00 0.02 -0.06 13 1 -0.17 -0.08 0.05 -0.01 0.06 -0.47 0.03 0.04 -0.08 14 17 -0.04 0.01 -0.01 0.05 -0.15 0.00 -0.01 0.01 0.00 15 1 0.16 0.14 0.11 0.05 -0.08 0.03 0.02 0.04 0.04 16 1 0.13 0.11 0.09 0.33 0.16 0.25 0.00 0.01 0.01 17 1 0.18 0.16 0.12 0.09 -0.05 0.07 0.07 0.06 0.08 13 14 15 A A A Frequencies -- 823.2692 944.1042 960.0961 Red. masses -- 1.9370 1.9577 1.4476 Frc consts -- 0.7735 1.0281 0.7862 IR Inten -- 17.2269 3.7978 0.2178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.02 0.04 0.04 0.12 -0.05 -0.11 0.01 2 6 -0.11 0.15 0.03 -0.09 -0.12 0.09 0.06 0.02 0.07 3 6 0.09 -0.09 -0.09 -0.01 -0.06 -0.06 0.00 0.00 0.02 4 6 0.09 0.00 0.01 0.08 0.06 0.00 0.00 0.00 -0.01 5 1 0.23 0.31 0.18 0.25 0.07 0.24 0.03 0.03 0.03 6 1 -0.32 -0.07 -0.13 0.12 0.04 0.19 -0.04 -0.02 0.00 7 1 0.03 0.22 0.12 -0.17 -0.13 -0.02 -0.03 0.00 0.00 8 1 -0.11 -0.11 -0.32 0.16 -0.02 -0.06 -0.05 -0.01 0.01 9 1 0.11 0.18 0.00 -0.28 -0.12 -0.04 -0.06 0.00 0.02 10 6 -0.02 0.01 0.09 -0.07 0.03 -0.13 0.05 0.10 -0.04 11 1 0.08 -0.11 0.12 0.07 0.12 -0.40 -0.03 -0.23 0.40 12 1 0.06 -0.16 0.27 0.07 -0.04 0.16 -0.09 -0.09 -0.32 13 1 0.04 0.02 -0.21 0.10 0.09 -0.19 -0.14 0.02 -0.41 14 17 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.01 -0.12 -0.07 0.38 0.26 0.17 0.20 0.27 0.11 16 1 0.21 0.08 0.07 0.10 0.05 -0.07 -0.29 -0.18 -0.34 17 1 -0.17 -0.25 -0.18 -0.10 -0.05 -0.17 -0.14 0.04 -0.21 16 17 18 A A A Frequencies -- 1020.1315 1027.5170 1088.7310 Red. masses -- 1.2612 1.5050 1.4773 Frc consts -- 0.7733 0.9362 1.0317 IR Inten -- 1.1687 3.5340 1.7495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.07 -0.01 0.01 0.01 0.07 -0.06 0.07 2 6 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.07 0.01 -0.05 3 6 0.00 -0.02 -0.04 0.14 0.00 0.01 -0.01 0.06 -0.10 4 6 -0.02 0.01 0.05 -0.13 -0.01 -0.02 0.00 -0.04 0.06 5 1 -0.18 -0.12 -0.18 -0.27 -0.30 -0.21 -0.15 0.03 -0.16 6 1 0.14 0.06 -0.05 0.20 0.05 0.00 -0.07 -0.01 -0.18 7 1 0.22 0.06 0.01 0.01 -0.17 -0.13 0.28 0.21 0.10 8 1 0.10 0.00 -0.01 0.53 0.10 -0.09 -0.20 -0.01 0.17 9 1 0.21 0.02 -0.06 0.20 0.11 0.04 0.43 -0.08 -0.21 10 6 0.07 -0.03 -0.02 -0.06 0.05 0.03 -0.05 -0.03 0.03 11 1 -0.13 0.04 0.12 0.13 -0.11 0.01 0.04 0.03 -0.12 12 1 -0.09 0.15 -0.35 0.06 -0.20 0.30 0.04 -0.05 0.22 13 1 -0.10 -0.08 0.26 0.07 0.08 -0.36 0.05 0.01 0.03 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.30 0.03 0.03 0.04 0.00 0.01 0.19 0.32 0.18 16 1 0.32 0.15 0.03 0.05 0.03 0.01 -0.25 -0.13 -0.23 17 1 -0.28 -0.32 -0.31 -0.04 -0.04 -0.04 0.06 0.23 -0.02 19 20 21 A A A Frequencies -- 1095.6801 1190.1095 1229.6817 Red. masses -- 2.1632 2.0219 2.5171 Frc consts -- 1.5301 1.6873 2.2425 IR Inten -- 1.5241 38.0007 6.2333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.04 0.02 -0.09 0.01 -0.09 -0.02 -0.04 2 6 -0.01 0.03 0.06 -0.03 0.21 0.03 0.25 0.06 0.17 3 6 0.14 0.15 0.11 0.05 -0.13 0.01 0.00 0.03 -0.09 4 6 -0.04 -0.12 -0.13 -0.04 0.08 -0.01 -0.02 -0.02 0.09 5 1 0.14 0.19 0.13 -0.03 -0.18 0.01 -0.19 -0.05 -0.15 6 1 -0.46 -0.22 -0.11 0.30 0.13 0.18 0.05 0.04 -0.15 7 1 -0.33 -0.05 -0.03 -0.06 -0.19 -0.13 0.27 0.12 0.07 8 1 0.01 0.11 0.22 0.06 -0.09 -0.28 -0.20 -0.04 0.14 9 1 0.22 0.07 0.07 -0.07 0.17 0.14 -0.29 -0.18 -0.13 10 6 0.00 -0.06 -0.06 0.01 -0.10 -0.03 -0.10 -0.03 -0.06 11 1 -0.06 0.19 -0.27 -0.12 0.20 -0.20 0.10 0.11 -0.43 12 1 0.02 0.17 -0.03 0.02 0.23 -0.02 0.06 0.06 0.25 13 1 0.04 -0.02 0.27 0.05 -0.05 0.39 0.23 0.10 -0.04 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.08 0.06 -0.02 0.19 0.10 -0.08 -0.18 -0.10 16 1 0.02 0.00 -0.08 -0.29 -0.17 -0.21 -0.01 -0.01 -0.03 17 1 -0.16 -0.11 -0.16 0.01 0.18 -0.05 -0.16 -0.22 -0.14 22 23 24 A A A Frequencies -- 1268.1958 1330.4683 1381.9434 Red. masses -- 2.3959 1.2670 1.5442 Frc consts -- 2.2703 1.3214 1.7375 IR Inten -- 4.2727 5.4438 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.09 0.00 -0.02 0.03 0.02 0.01 0.02 2 6 -0.16 -0.01 0.25 0.01 0.06 -0.09 -0.08 -0.03 -0.04 3 6 0.04 0.02 -0.10 -0.04 0.01 0.01 0.18 0.04 -0.01 4 6 -0.01 -0.05 0.04 0.03 -0.07 0.03 -0.02 0.01 0.05 5 1 -0.08 0.06 -0.08 -0.01 0.13 -0.05 -0.17 -0.12 -0.14 6 1 -0.03 -0.02 -0.16 -0.15 -0.08 -0.13 -0.04 0.03 -0.17 7 1 0.19 0.13 0.07 0.07 0.16 0.13 0.04 -0.14 -0.04 8 1 0.47 0.10 0.08 0.66 0.18 0.02 -0.50 -0.13 0.03 9 1 0.02 -0.10 -0.14 -0.56 -0.16 0.01 -0.69 -0.16 0.03 10 6 0.07 0.01 -0.07 0.00 -0.02 0.01 0.03 0.01 -0.02 11 1 -0.12 0.11 0.02 -0.03 -0.01 0.05 -0.07 -0.04 0.15 12 1 -0.07 0.13 -0.35 0.03 0.02 0.08 0.04 -0.08 0.04 13 1 -0.14 -0.05 -0.02 0.02 -0.01 0.10 -0.12 -0.04 0.12 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.34 -0.08 -0.08 0.05 0.07 0.05 -0.01 0.02 0.02 16 1 -0.17 -0.06 0.20 0.04 0.00 -0.09 -0.02 0.00 0.01 17 1 0.22 0.11 0.24 -0.04 0.09 -0.07 0.00 -0.01 -0.02 25 26 27 A A A Frequencies -- 1420.7632 1431.9670 1439.6022 Red. masses -- 1.2827 1.2516 1.2330 Frc consts -- 1.5255 1.5122 1.5055 IR Inten -- 11.9725 7.0281 6.7006 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.06 -0.01 -0.01 0.00 0.07 0.06 0.04 2 6 -0.02 0.00 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 0.01 3 6 0.01 0.01 0.01 0.04 0.01 0.01 -0.02 -0.01 -0.01 4 6 -0.01 -0.01 0.00 -0.11 -0.07 -0.05 0.00 -0.01 -0.01 5 1 0.02 0.02 0.04 0.23 0.33 0.39 0.03 0.04 0.02 6 1 0.03 0.00 0.00 0.55 0.07 0.17 0.04 0.00 0.05 7 1 0.04 0.02 0.00 0.41 0.36 0.03 0.00 0.06 0.02 8 1 -0.01 0.00 -0.03 -0.09 -0.01 0.02 0.07 0.01 0.06 9 1 -0.08 -0.04 0.00 -0.11 -0.01 0.02 0.10 0.08 0.02 10 6 0.01 -0.03 0.10 0.00 0.01 0.00 -0.01 0.04 -0.09 11 1 0.05 0.26 -0.28 0.03 -0.03 0.01 -0.04 -0.24 0.27 12 1 -0.17 0.13 -0.32 -0.01 -0.04 -0.02 0.16 -0.19 0.30 13 1 0.01 -0.04 -0.42 -0.01 0.00 0.04 -0.06 0.02 0.41 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.25 -0.30 -0.05 0.05 0.04 0.01 -0.24 -0.29 -0.06 16 1 -0.33 -0.06 -0.26 0.07 0.02 0.02 -0.37 -0.07 -0.20 17 1 -0.13 -0.23 -0.29 0.01 0.04 0.03 -0.11 -0.28 -0.24 28 29 30 A A A Frequencies -- 1492.8750 1505.7910 1511.3984 Red. masses -- 1.0702 1.0512 1.0512 Frc consts -- 1.4052 1.4043 1.4148 IR Inten -- 0.2437 1.4876 4.3572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.03 0.01 0.02 -0.01 0.03 -0.02 2 6 0.01 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 -0.02 3 6 -0.01 -0.04 -0.05 0.00 0.01 0.03 0.01 -0.01 -0.02 4 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.04 0.01 0.05 -0.06 0.10 -0.08 -0.03 0.09 -0.06 6 1 -0.02 0.02 -0.10 0.10 0.01 0.03 0.07 0.01 0.00 7 1 0.04 -0.10 -0.05 -0.10 0.05 0.05 -0.07 0.03 0.03 8 1 0.05 -0.06 0.55 -0.03 0.03 -0.31 0.01 -0.03 0.21 9 1 -0.09 0.52 0.18 0.10 -0.28 -0.11 -0.08 0.20 0.08 10 6 0.02 0.01 0.01 0.03 0.00 -0.02 0.00 -0.03 0.00 11 1 0.00 0.15 -0.14 -0.30 0.29 0.03 -0.21 0.00 0.21 12 1 0.00 -0.24 -0.01 0.13 -0.07 0.23 0.06 0.41 0.12 13 1 -0.27 -0.10 0.00 -0.34 -0.14 -0.12 0.23 0.06 -0.19 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 -0.18 -0.05 0.21 -0.32 -0.11 0.40 -0.05 -0.06 16 1 0.14 0.04 -0.24 0.09 0.03 -0.36 -0.30 -0.06 0.01 17 1 0.03 0.18 0.06 0.08 0.13 0.19 0.13 -0.35 0.34 31 32 33 A A A Frequencies -- 1519.5856 1528.0310 1532.3908 Red. masses -- 1.0559 1.0429 1.0485 Frc consts -- 1.4366 1.4346 1.4507 IR Inten -- 6.0591 13.1533 9.0331 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.02 0.02 -0.01 0.01 -0.01 0.00 2 6 0.03 0.02 -0.02 -0.01 0.02 0.00 0.00 -0.01 0.00 3 6 -0.01 0.00 0.01 -0.01 0.02 0.01 0.02 0.00 -0.03 4 6 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.01 0.01 -0.05 5 1 -0.03 0.12 -0.05 0.17 -0.38 0.28 -0.03 -0.44 -0.04 6 1 0.08 0.02 -0.04 -0.31 -0.06 0.01 -0.22 -0.14 0.60 7 1 -0.09 0.00 0.03 0.40 -0.07 -0.14 0.06 0.44 0.16 8 1 0.03 0.01 -0.01 0.06 0.04 -0.11 -0.03 -0.02 0.12 9 1 0.00 0.01 0.01 -0.02 -0.14 -0.05 -0.08 0.07 0.02 10 6 0.03 0.01 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 11 1 -0.07 0.26 -0.17 0.17 -0.06 -0.12 -0.17 0.13 0.05 12 1 0.04 -0.33 0.08 -0.06 -0.20 -0.12 0.06 0.07 0.12 13 1 -0.42 -0.16 -0.02 -0.05 -0.01 0.15 -0.09 -0.05 -0.11 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 0.35 0.09 0.32 -0.11 -0.07 -0.10 0.07 0.03 16 1 -0.27 -0.08 0.43 -0.18 -0.04 -0.09 0.04 0.01 0.07 17 1 -0.02 -0.38 0.00 0.10 -0.19 0.28 -0.03 0.04 -0.09 34 35 36 A A A Frequencies -- 1540.9435 3050.0899 3059.4446 Red. masses -- 1.0504 1.0611 1.0364 Frc consts -- 1.4695 5.8161 5.7154 IR Inten -- 0.6155 15.2278 11.5414 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.02 0.03 0.02 2 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 0.01 0.01 -0.05 -0.04 0.00 0.00 0.00 4 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.19 -0.10 0.30 0.03 0.00 -0.03 0.01 0.00 -0.01 6 1 -0.14 0.03 -0.27 0.01 -0.04 0.00 0.00 0.02 0.00 7 1 0.35 -0.27 -0.22 0.00 0.00 0.00 0.01 -0.01 0.02 8 1 0.03 0.02 0.01 -0.20 0.82 0.06 0.01 -0.06 0.00 9 1 0.05 0.01 0.00 0.07 -0.19 0.44 -0.01 0.02 -0.04 10 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 11 1 -0.36 0.17 0.20 0.03 0.03 0.02 -0.16 -0.17 -0.14 12 1 0.14 0.24 0.28 -0.05 0.00 0.02 0.29 -0.01 -0.13 13 1 -0.05 -0.04 -0.21 0.03 -0.08 0.00 -0.17 0.45 -0.01 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.20 0.11 0.05 0.00 0.03 -0.09 -0.02 0.13 -0.37 16 1 0.06 0.01 0.12 0.04 -0.13 0.00 0.15 -0.51 0.01 17 1 -0.08 0.05 -0.19 -0.07 0.01 0.04 -0.34 0.04 0.17 37 38 39 A A A Frequencies -- 3063.1380 3074.7708 3107.2002 Red. masses -- 1.0377 1.0353 1.1000 Frc consts -- 5.7368 5.7672 6.2571 IR Inten -- 23.4658 18.8551 7.9883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.06 -0.06 4 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 0.00 -0.01 0.01 5 1 0.02 0.00 -0.02 0.48 -0.03 -0.35 0.06 -0.01 -0.04 6 1 0.00 0.01 0.00 -0.14 0.53 0.08 -0.03 0.09 0.02 7 1 0.01 -0.01 0.03 0.12 -0.24 0.51 -0.03 0.06 -0.12 8 1 -0.04 0.16 0.01 0.00 0.00 0.00 0.11 -0.46 -0.05 9 1 0.01 -0.04 0.10 0.00 0.01 -0.02 0.11 -0.30 0.79 10 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.20 -0.20 -0.17 0.00 0.00 0.00 0.01 0.01 0.01 12 1 0.35 -0.01 -0.15 -0.02 0.00 0.01 -0.02 0.00 0.01 13 1 -0.20 0.53 -0.01 0.02 -0.05 0.00 -0.01 0.02 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.11 0.30 0.00 0.00 0.00 0.00 0.02 -0.05 16 1 -0.12 0.40 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 17 1 0.28 -0.03 -0.14 0.00 0.00 0.00 -0.01 0.00 0.01 40 41 42 A A A Frequencies -- 3144.7464 3148.2119 3154.4319 Red. masses -- 1.0997 1.0995 1.1017 Frc consts -- 6.4078 6.4208 6.4586 IR Inten -- 1.9004 21.2149 20.6166 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.01 0.03 -0.05 0.02 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 4 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 0.08 5 1 -0.04 0.00 0.02 0.06 0.00 -0.04 0.62 -0.04 -0.43 6 1 0.01 -0.03 -0.01 0.01 -0.03 0.00 0.05 -0.23 -0.02 7 1 0.01 -0.02 0.05 -0.01 0.01 -0.03 -0.13 0.24 -0.49 8 1 0.00 0.01 0.00 -0.01 0.04 0.01 0.00 0.01 0.00 9 1 0.00 0.00 0.00 -0.01 0.02 -0.05 -0.02 0.04 -0.10 10 6 -0.04 0.04 0.02 0.04 -0.05 -0.03 -0.02 0.00 0.00 11 1 -0.15 -0.12 -0.11 0.15 0.13 0.12 0.05 0.05 0.05 12 1 0.43 0.00 -0.19 -0.45 0.00 0.20 0.14 0.00 -0.07 13 1 0.15 -0.40 0.02 -0.16 0.44 -0.02 0.01 -0.04 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.10 -0.34 -0.02 0.11 -0.36 0.00 -0.02 0.06 16 1 -0.14 0.50 0.00 -0.13 0.47 0.00 0.00 -0.01 0.00 17 1 -0.33 0.02 0.17 -0.25 0.01 0.13 -0.05 0.01 0.02 43 44 45 A A A Frequencies -- 3163.5104 3164.2943 3173.9945 Red. masses -- 1.1030 1.1030 1.1018 Frc consts -- 6.5040 6.5071 6.5401 IR Inten -- 11.8502 17.8270 10.3501 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 -0.04 -0.01 0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.03 -0.06 0.01 0.02 -0.05 0.02 0.00 0.02 -0.02 5 1 -0.16 0.00 0.12 -0.08 -0.01 0.07 -0.04 0.01 0.02 6 1 -0.13 0.55 0.08 -0.12 0.49 0.08 0.04 -0.16 -0.03 7 1 -0.07 0.13 -0.30 -0.08 0.15 -0.35 0.05 -0.10 0.21 8 1 -0.02 0.07 0.01 -0.01 0.07 0.01 0.00 -0.02 0.00 9 1 -0.01 0.02 -0.05 -0.01 0.03 -0.08 0.01 -0.01 0.03 10 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.07 -0.05 -0.02 11 1 0.12 0.12 0.10 0.06 0.06 0.05 0.49 0.48 0.43 12 1 0.09 0.00 -0.04 0.12 0.00 -0.06 0.43 -0.02 -0.20 13 1 -0.02 0.05 0.00 0.00 -0.01 0.00 -0.06 0.12 -0.01 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.15 0.42 -0.04 0.16 -0.48 0.00 0.01 -0.03 16 1 0.00 0.04 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 17 1 -0.45 0.05 0.21 0.47 -0.05 -0.22 0.05 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 106.05493 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 590.42604 752.89335 933.80290 X 0.98411 0.17739 0.00782 Y -0.17740 0.98414 0.00135 Z -0.00745 -0.00272 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14670 0.11504 0.09275 Rotational constants (GHZ): 3.05668 2.39707 1.93268 Zero-point vibrational energy 400917.9 (Joules/Mol) 95.82167 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 165.01 303.78 351.78 391.48 441.46 (Kelvin) 446.83 481.60 540.78 577.95 707.51 844.98 1136.63 1184.50 1358.35 1381.36 1467.74 1478.37 1566.44 1576.44 1712.30 1769.24 1824.65 1914.24 1988.31 2044.16 2060.28 2071.26 2147.91 2166.49 2174.56 2186.34 2198.49 2204.77 2217.07 4388.39 4401.85 4407.17 4423.90 4470.56 4524.58 4529.57 4538.52 4551.58 4552.71 4566.66 Zero-point correction= 0.152702 (Hartree/Particle) Thermal correction to Energy= 0.160446 Thermal correction to Enthalpy= 0.161390 Thermal correction to Gibbs Free Energy= 0.121320 Sum of electronic and zero-point Energies= -656.130353 Sum of electronic and thermal Energies= -656.122608 Sum of electronic and thermal Enthalpies= -656.121664 Sum of electronic and thermal Free Energies= -656.161735 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.681 28.466 84.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.893 Rotational 0.889 2.981 27.520 Vibrational 98.904 22.504 16.922 Vibration 1 0.608 1.937 3.188 Vibration 2 0.643 1.824 2.034 Vibration 3 0.660 1.772 1.770 Vibration 4 0.675 1.725 1.583 Vibration 5 0.697 1.661 1.379 Vibration 6 0.699 1.654 1.359 Vibration 7 0.716 1.606 1.237 Vibration 8 0.747 1.522 1.056 Vibration 9 0.767 1.466 0.956 Vibration 10 0.847 1.268 0.679 Vibration 11 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.157378D-55 -55.803055 -128.491282 Total V=0 0.272040D+15 14.434633 33.236971 Vib (Bot) 0.158953D-68 -68.798730 -158.414930 Vib (Bot) 1 0.178398D+01 0.251389 0.578845 Vib (Bot) 2 0.940269D+00 -0.026748 -0.061590 Vib (Bot) 3 0.800317D+00 -0.096738 -0.222747 Vib (Bot) 4 0.709529D+00 -0.149030 -0.343154 Vib (Bot) 5 0.617407D+00 -0.209429 -0.482227 Vib (Bot) 6 0.608674D+00 -0.215616 -0.496473 Vib (Bot) 7 0.556571D+00 -0.254479 -0.585960 Vib (Bot) 8 0.482436D+00 -0.316561 -0.728908 Vib (Bot) 9 0.443157D+00 -0.353442 -0.813831 Vib (Bot) 10 0.336664D+00 -0.472804 -1.088670 Vib (Bot) 11 0.257568D+00 -0.589108 -1.356472 Vib (V=0) 0.274763D+02 1.438958 3.313323 Vib (V=0) 1 0.235272D+01 0.371570 0.855573 Vib (V=0) 2 0.156494D+01 0.194499 0.447850 Vib (V=0) 3 0.144367D+01 0.159467 0.367186 Vib (V=0) 4 0.136800D+01 0.136087 0.313353 Vib (V=0) 5 0.129448D+01 0.112094 0.258106 Vib (V=0) 6 0.128771D+01 0.109817 0.252864 Vib (V=0) 7 0.124818D+01 0.096277 0.221686 Vib (V=0) 8 0.119480D+01 0.077294 0.177977 Vib (V=0) 9 0.116812D+01 0.067489 0.155398 Vib (V=0) 10 0.110278D+01 0.042488 0.097833 Vib (V=0) 11 0.106244D+01 0.026305 0.060570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429291D+08 7.632751 17.575060 Rotational 0.230634D+06 5.362924 12.348588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001799 -0.000000391 -0.000002578 2 6 0.000001909 -0.000005040 0.000000797 3 6 0.000005690 0.000005387 -0.000001780 4 6 0.000000282 -0.000001316 0.000001889 5 1 -0.000000403 -0.000000046 -0.000002184 6 1 -0.000001389 0.000000974 -0.000002511 7 1 -0.000000443 -0.000000797 -0.000000259 8 1 -0.000000675 -0.000000219 0.000001187 9 1 0.000000374 -0.000000906 0.000002711 10 6 -0.000002611 -0.000002126 0.000000807 11 1 0.000000840 0.000001612 -0.000002419 12 1 -0.000001929 -0.000000883 0.000000131 13 1 0.000000234 0.000000085 -0.000000401 14 17 -0.000001496 0.000005559 0.000003244 15 1 -0.000001302 -0.000000571 0.000001433 16 1 0.000001214 -0.000000652 -0.000000995 17 1 0.000001505 -0.000000671 0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005690 RMS 0.000002053 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006244 RMS 0.000001599 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 --- 0.00211 0.00292 0.00420 0.00538 0.03523 Eigenvalues --- 0.03916 0.03967 0.04520 0.04579 0.04653 Eigenvalues --- 0.04699 0.04724 0.04799 0.06928 0.07126 Eigenvalues --- 0.07515 0.10891 0.12434 0.12523 0.12898 Eigenvalues --- 0.13822 0.14057 0.14722 0.14966 0.15044 Eigenvalues --- 0.16371 0.19233 0.19423 0.19950 0.23284 Eigenvalues --- 0.29154 0.29906 0.31393 0.33326 0.33611 Eigenvalues --- 0.34157 0.34266 0.34346 0.34664 0.34781 Eigenvalues --- 0.34807 0.34966 0.35117 0.35261 0.35746 Angle between quadratic step and forces= 73.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87201 0.00000 0.00000 0.00000 0.00000 2.87201 R2 2.06277 0.00000 0.00000 0.00000 0.00000 2.06276 R3 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 R4 2.06231 0.00000 0.00000 0.00000 0.00000 2.06230 R5 2.88605 0.00000 0.00000 0.00001 0.00001 2.88606 R6 2.87129 0.00000 0.00000 0.00000 0.00000 2.87129 R7 3.46186 0.00001 0.00000 0.00004 0.00004 3.46190 R8 2.88109 0.00000 0.00000 0.00000 0.00000 2.88109 R9 2.07364 0.00000 0.00000 0.00000 0.00000 2.07363 R10 2.06770 0.00000 0.00000 -0.00001 -0.00001 2.06770 R11 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R12 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R13 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 R14 2.05952 0.00000 0.00000 -0.00001 -0.00001 2.05951 R15 2.06260 0.00000 0.00000 0.00000 0.00000 2.06261 R16 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A1 1.93476 0.00000 0.00000 -0.00001 -0.00001 1.93475 A2 1.90590 0.00000 0.00000 0.00001 0.00001 1.90590 A3 1.93511 0.00000 0.00000 0.00000 0.00000 1.93510 A4 1.89575 0.00000 0.00000 0.00000 0.00000 1.89575 A5 1.89583 0.00000 0.00000 0.00000 0.00000 1.89584 A6 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A7 1.92541 0.00000 0.00000 0.00001 0.00001 1.92542 A8 1.93791 0.00000 0.00000 0.00000 0.00000 1.93791 A9 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A10 1.96893 0.00000 0.00000 0.00002 0.00002 1.96895 A11 1.88794 0.00000 0.00000 -0.00002 -0.00002 1.88792 A12 1.87424 0.00000 0.00000 -0.00001 -0.00001 1.87423 A13 2.02217 0.00000 0.00000 -0.00002 -0.00002 2.02215 A14 1.85802 0.00000 0.00000 0.00000 0.00000 1.85803 A15 1.88369 0.00000 0.00000 0.00002 0.00002 1.88371 A16 1.91162 0.00000 0.00000 0.00000 0.00000 1.91161 A17 1.91805 0.00000 0.00000 -0.00001 -0.00001 1.91804 A18 1.86316 0.00000 0.00000 0.00002 0.00002 1.86318 A19 1.92197 0.00000 0.00000 -0.00001 -0.00001 1.92196 A20 1.93662 0.00000 0.00000 -0.00003 -0.00003 1.93659 A21 1.94942 0.00000 0.00000 0.00000 0.00000 1.94942 A22 1.88549 0.00000 0.00000 0.00002 0.00002 1.88551 A23 1.87664 0.00000 0.00000 0.00001 0.00001 1.87665 A24 1.89149 0.00000 0.00000 0.00001 0.00001 1.89150 A25 1.94806 0.00000 0.00000 -0.00002 -0.00002 1.94804 A26 1.92793 0.00000 0.00000 0.00001 0.00001 1.92794 A27 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A28 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A29 1.89691 0.00000 0.00000 0.00001 0.00001 1.89692 A30 1.89429 0.00000 0.00000 0.00000 0.00000 1.89429 D1 -0.96927 0.00000 0.00000 -0.00011 -0.00011 -0.96938 D2 3.11784 0.00000 0.00000 -0.00014 -0.00014 3.11770 D3 1.07913 0.00000 0.00000 -0.00013 -0.00013 1.07900 D4 1.11869 0.00000 0.00000 -0.00011 -0.00011 1.11858 D5 -1.07738 0.00000 0.00000 -0.00014 -0.00014 -1.07752 D6 -3.11609 0.00000 0.00000 -0.00013 -0.00013 -3.11622 D7 -3.07641 0.00000 0.00000 -0.00011 -0.00011 -3.07652 D8 1.01070 0.00000 0.00000 -0.00013 -0.00013 1.01057 D9 -1.02801 0.00000 0.00000 -0.00013 -0.00013 -1.02813 D10 -3.11437 0.00000 0.00000 0.00000 0.00000 -3.11437 D11 -0.98436 0.00000 0.00000 -0.00001 -0.00001 -0.98437 D12 1.01047 0.00000 0.00000 0.00001 0.00001 1.01048 D13 -0.93592 0.00000 0.00000 0.00002 0.00002 -0.93590 D14 1.19410 0.00000 0.00000 0.00000 0.00000 1.19410 D15 -3.09426 0.00000 0.00000 0.00003 0.00003 -3.09423 D16 1.13465 0.00000 0.00000 0.00001 0.00001 1.13465 D17 -3.01852 0.00000 0.00000 -0.00001 -0.00001 -3.01853 D18 -1.02370 0.00000 0.00000 0.00002 0.00002 -1.02368 D19 -3.02552 0.00000 0.00000 -0.00001 -0.00001 -3.02553 D20 -0.92075 0.00000 0.00000 -0.00001 -0.00001 -0.92077 D21 1.16060 0.00000 0.00000 -0.00001 -0.00001 1.16060 D22 1.08604 0.00000 0.00000 -0.00004 -0.00004 1.08601 D23 -3.09237 0.00000 0.00000 -0.00004 -0.00004 -3.09241 D24 -1.01102 0.00000 0.00000 -0.00003 -0.00003 -1.01105 D25 -0.99249 0.00000 0.00000 -0.00001 -0.00001 -0.99250 D26 1.11228 0.00000 0.00000 -0.00002 -0.00002 1.11226 D27 -3.08955 0.00000 0.00000 -0.00001 -0.00001 -3.08956 D28 -3.06881 0.00000 0.00000 0.00003 0.00003 -3.06878 D29 -0.98208 0.00000 0.00000 0.00002 0.00002 -0.98206 D30 1.13052 0.00000 0.00000 0.00002 0.00002 1.13054 D31 1.11308 0.00000 0.00000 0.00004 0.00004 1.11313 D32 -3.08337 0.00000 0.00000 0.00004 0.00004 -3.08334 D33 -0.97078 0.00000 0.00000 0.00003 0.00003 -0.97074 D34 -0.92849 0.00000 0.00000 0.00003 0.00003 -0.92846 D35 1.15824 0.00000 0.00000 0.00002 0.00002 1.15826 D36 -3.01235 0.00000 0.00000 0.00002 0.00002 -3.01233 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-8.530376D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5198 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5272 -DE/DX = 0.0 ! ! R6 R(2,10) 1.5194 -DE/DX = 0.0 ! ! R7 R(2,14) 1.8319 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5246 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0973 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0942 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0918 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0912 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0913 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0898 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0915 -DE/DX = 0.0 ! ! R16 R(10,13) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.8536 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.1999 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.8734 -DE/DX = 0.0 ! ! A4 A(15,1,16) 108.6183 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.6232 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.614 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3178 -DE/DX = 0.0 ! ! A8 A(1,2,10) 111.0342 -DE/DX = 0.0 ! ! A9 A(1,2,14) 106.8561 -DE/DX = 0.0 ! ! A10 A(3,2,10) 112.8115 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.1708 -DE/DX = 0.0 ! ! A12 A(10,2,14) 107.386 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.8619 -DE/DX = 0.0 ! ! A14 A(2,3,8) 106.457 -DE/DX = 0.0 ! ! A15 A(2,3,9) 107.9276 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.5275 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.8962 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.7514 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1207 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9601 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6935 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.0309 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5234 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.3743 -DE/DX = 0.0 ! ! A25 A(2,10,11) 111.6157 -DE/DX = 0.0 ! ! A26 A(2,10,12) 110.462 -DE/DX = 0.0 ! ! A27 A(2,10,13) 109.1424 -DE/DX = 0.0 ! ! A28 A(11,10,12) 108.3324 -DE/DX = 0.0 ! ! A29 A(11,10,13) 108.685 -DE/DX = 0.0 ! ! A30 A(12,10,13) 108.5349 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -55.5351 -DE/DX = 0.0 ! ! D2 D(15,1,2,10) 178.6391 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 61.8297 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 64.0964 -DE/DX = 0.0 ! ! D5 D(16,1,2,10) -61.7293 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) -178.5388 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -176.2652 -DE/DX = 0.0 ! ! D8 D(17,1,2,10) 57.909 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -58.9004 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.4404 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -56.3995 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 57.8956 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -53.6241 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 68.4167 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -177.2882 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 65.0105 -DE/DX = 0.0 ! ! D17 D(14,2,3,8) -172.9486 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) -58.6535 -DE/DX = 0.0 ! ! D19 D(1,2,10,11) -173.3496 -DE/DX = 0.0 ! ! D20 D(1,2,10,12) -52.7552 -DE/DX = 0.0 ! ! D21 D(1,2,10,13) 66.4976 -DE/DX = 0.0 ! ! D22 D(3,2,10,11) 62.2258 -DE/DX = 0.0 ! ! D23 D(3,2,10,12) -177.1799 -DE/DX = 0.0 ! ! D24 D(3,2,10,13) -57.927 -DE/DX = 0.0 ! ! D25 D(14,2,10,11) -56.8654 -DE/DX = 0.0 ! ! D26 D(14,2,10,12) 63.7289 -DE/DX = 0.0 ! ! D27 D(14,2,10,13) -177.0182 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -175.8298 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -56.2691 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 64.7737 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 63.7751 -DE/DX = 0.0 ! ! D32 D(8,3,4,6) -176.6643 -DE/DX = 0.0 ! ! D33 D(8,3,4,7) -55.6214 -DE/DX = 0.0 ! ! D34 D(9,3,4,5) -53.1985 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) 66.3621 -DE/DX = 0.0 ! ! D36 D(9,3,4,7) -172.595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-9\Freq\RMP2-FC\6-311+G(2d,p)\C5H11Cl1\ZDANOVSKAIA\2 5-Apr-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC) /6-311+G(2d,p) Freq\\8. 2-chloro-2-butanol\\0,1\C,0.0322798116,-0.0356 8865,0.0018744005\C,-0.0013226247,-0.0515707051,1.5212220711\C,1.41698 76218,0.0148529759,2.0837402616\C,1.5325781683,-0.0308797576,3.6032712 875\H,2.5742205345,0.0965139227,3.9047140776\H,0.947745572,0.767260558 9,4.0634412693\H,1.1884751476,-0.985256948,4.0054728424\H,1.9639057082 ,-0.8311374088,1.6486598734\H,1.8885611347,0.9252728817,1.7016560223\C ,-0.7841773359,-1.2473221331,2.0369292152\H,-0.9139353067,-1.206167450 2,3.1182440926\H,-1.7718230618,-1.285285548,1.5738430903\H,-0.24514832 18,-2.1659789331,1.7830190492\Cl,-0.8963051381,1.4573718924,2.04856575 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Job cpu time: 0 days 7 hours 33 minutes 18.9 seconds. File lengths (MBytes): RWF= 14815 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 11:29:15 2017.