Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286782/Gau-26665.inp" -scrdir="/scratch/webmo-13362/286782/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26666. 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 10-Sep-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C4H9Cl R-2-chlorobutane ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 H 9 B9 1 A8 2 D7 0 H 9 B10 1 A9 2 D8 0 H 9 B11 1 A10 2 D9 0 H 1 B12 2 A11 3 D10 0 Cl 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.76 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 D1 -180. D2 -60. D3 60. D4 120. D5 -120. D6 -180. D7 -180. D8 -60. D9 60. D10 60. D11 -60. 12 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(1,9) 1.54 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(1,14) 1.76 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.09 estimate D2E/DX2 ! ! R7 R(2,8) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(9,10) 1.09 estimate D2E/DX2 ! ! R12 R(9,11) 1.09 estimate D2E/DX2 ! ! R13 R(9,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(9,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(13,1,2,7) 180.0 estimate D2E/DX2 ! ! D6 D(13,1,2,8) -60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,7) 60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,8) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -180.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,9,12) 60.0 estimate D2E/DX2 ! ! D13 D(13,1,9,10) -60.0 estimate D2E/DX2 ! ! D14 D(13,1,9,11) 60.0 estimate D2E/DX2 ! ! D15 D(13,1,9,12) 180.0 estimate D2E/DX2 ! ! D16 D(14,1,9,10) 60.0 estimate D2E/DX2 ! ! D17 D(14,1,9,11) 180.0 estimate D2E/DX2 ! ! D18 D(14,1,9,12) -60.0 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D21 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D22 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D23 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D24 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D25 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D26 D(8,2,3,5) 60.0 estimate D2E/DX2 ! ! D27 D(8,2,3,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 1 0 -0.513831 0.889981 1.903333 8 1 0 -0.513831 -0.889981 1.903333 9 6 0 -1.451926 0.000000 -0.513333 10 1 0 -1.451926 0.000000 -1.603333 11 1 0 -1.965757 -0.889981 -0.150000 12 1 0 -1.965757 0.889981 -0.150000 13 1 0 0.513831 -0.889981 -0.363333 14 17 0 0.829672 1.437034 -0.586667 --------------------------------------------------------------------- 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 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 H 2.163046 1.090000 2.163046 2.488748 3.059760 8 H 2.163046 1.090000 2.163046 2.488748 2.488748 9 C 1.540000 2.514809 3.875582 4.669429 4.162607 10 H 2.163046 3.462461 4.669429 5.564459 4.828941 11 H 2.163046 2.740870 4.162607 4.828941 4.340783 12 H 2.163046 2.740870 4.162607 4.828941 4.691553 13 H 1.090000 2.163046 2.740870 3.737486 2.514809 14 Cl 1.760000 2.697431 3.069506 4.045388 3.448028 6 7 8 9 10 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 C 4.162607 2.740870 2.740870 0.000000 10 H 4.828941 3.737486 3.737486 1.090000 0.000000 11 H 4.691553 3.080996 2.514809 1.090000 1.779963 12 H 4.340783 2.514809 3.080996 1.090000 1.779963 13 H 3.080996 3.059760 2.488748 2.163046 2.488748 14 Cl 2.602531 2.881730 3.663345 2.697431 2.881730 11 12 13 14 11 H 0.000000 12 H 1.779963 0.000000 13 H 2.488748 3.059760 0.000000 14 Cl 3.663345 2.881730 2.358948 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312834 0.393043 0.391158 2 6 0 0.988333 0.827015 -0.309007 3 6 0 2.134185 -0.113371 0.108482 4 1 0 3.055142 0.193792 -0.387090 5 1 0 2.269179 -0.064197 1.188972 6 1 0 1.889262 -1.135303 -0.180941 7 1 0 0.853340 0.777842 -1.389497 8 1 0 1.233257 1.848948 -0.019584 9 6 0 -1.458687 1.333428 -0.026331 10 1 0 -2.379643 1.026266 0.469241 11 1 0 -1.213763 2.355361 0.263092 12 1 0 -1.593680 1.284255 -1.106821 13 1 0 -0.177841 0.442216 1.471648 14 17 0 -0.708308 -1.257051 -0.076167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6115444 3.3187302 2.0996969 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 236.8497536698 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.39D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.051202078 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0047 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52798 -10.24419 -10.19061 -10.18506 -10.17200 Alpha occ. eigenvalues -- -9.44562 -7.20918 -7.19982 -7.19970 -0.87223 Alpha occ. eigenvalues -- -0.76738 -0.72824 -0.63421 -0.57954 -0.48426 Alpha occ. eigenvalues -- -0.44911 -0.43386 -0.42465 -0.38724 -0.37458 Alpha occ. eigenvalues -- -0.35604 -0.34925 -0.33732 -0.29122 -0.28681 Alpha virt. eigenvalues -- 0.04856 0.09080 0.12135 0.12611 0.15894 Alpha virt. eigenvalues -- 0.16301 0.17756 0.17823 0.18488 0.19744 Alpha virt. eigenvalues -- 0.22015 0.22338 0.24047 0.40304 0.44127 Alpha virt. eigenvalues -- 0.46261 0.49435 0.49576 0.51570 0.54490 Alpha virt. eigenvalues -- 0.56086 0.59052 0.61376 0.62845 0.65228 Alpha virt. eigenvalues -- 0.70904 0.74081 0.77798 0.82802 0.85499 Alpha virt. eigenvalues -- 0.87836 0.89180 0.89887 0.90600 0.92344 Alpha virt. eigenvalues -- 0.92815 0.93970 0.97336 0.97736 0.99293 Alpha virt. eigenvalues -- 1.00880 1.04481 1.10952 1.17868 1.39393 Alpha virt. eigenvalues -- 1.43971 1.45676 1.49624 1.64358 1.67781 Alpha virt. eigenvalues -- 1.84684 1.86005 1.89509 1.94974 1.98104 Alpha virt. eigenvalues -- 2.00191 2.06056 2.17965 2.22489 2.25361 Alpha virt. eigenvalues -- 2.28837 2.34171 2.38867 2.39412 2.51476 Alpha virt. eigenvalues -- 2.63116 2.74175 4.10468 4.22825 4.28777 Alpha virt. eigenvalues -- 4.37249 4.51002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098292 0.365382 -0.053236 0.005219 -0.005387 -0.009150 2 C 0.365382 5.038059 0.374571 -0.030533 -0.038194 -0.033562 3 C -0.053236 0.374571 5.082792 0.371669 0.378548 0.383240 4 H 0.005219 -0.030533 0.371669 0.572094 -0.029341 -0.026967 5 H -0.005387 -0.038194 0.378548 -0.029341 0.574850 -0.028963 6 H -0.009150 -0.033562 0.383240 -0.026967 -0.028963 0.529394 7 H -0.041155 0.377820 -0.037199 -0.002923 0.005208 -0.003889 8 H -0.031497 0.366190 -0.036672 -0.002454 -0.003933 0.004767 9 C 0.359979 -0.051374 0.005112 -0.000154 0.000073 0.000182 10 H -0.032590 0.005151 -0.000190 0.000003 0.000001 0.000003 11 H -0.027828 -0.003089 -0.000015 -0.000008 -0.000001 -0.000008 12 H -0.036374 -0.006370 0.000028 0.000002 0.000009 0.000007 13 H 0.372251 -0.045330 -0.004514 -0.000058 0.005761 -0.000083 14 Cl 0.238702 -0.069718 -0.014688 0.000229 -0.000103 0.011118 7 8 9 10 11 12 1 C -0.041155 -0.031497 0.359979 -0.032590 -0.027828 -0.036374 2 C 0.377820 0.366190 -0.051374 0.005151 -0.003089 -0.006370 3 C -0.037199 -0.036672 0.005112 -0.000190 -0.000015 0.000028 4 H -0.002923 -0.002454 -0.000154 0.000003 -0.000008 0.000002 5 H 0.005208 -0.003933 0.000073 0.000001 -0.000001 0.000009 6 H -0.003889 0.004767 0.000182 0.000003 -0.000008 0.000007 7 H 0.576511 -0.032612 -0.004731 -0.000028 -0.000074 0.005239 8 H -0.032612 0.589349 -0.003536 -0.000045 0.003241 -0.000136 9 C -0.004731 -0.003536 5.127157 0.372811 0.361034 0.379227 10 H -0.000028 -0.000045 0.372811 0.551546 -0.027761 -0.027293 11 H -0.000074 0.003241 0.361034 -0.027761 0.567556 -0.027784 12 H 0.005239 -0.000136 0.379227 -0.027293 -0.027784 0.545079 13 H 0.005755 -0.002271 -0.043812 -0.003207 -0.001539 0.005192 14 Cl 0.000008 0.005738 -0.070086 0.000326 0.005704 0.000294 13 14 1 C 0.372251 0.238702 2 C -0.045330 -0.069718 3 C -0.004514 -0.014688 4 H -0.000058 0.000229 5 H 0.005761 -0.000103 6 H -0.000083 0.011118 7 H 0.005755 0.000008 8 H -0.002271 0.005738 9 C -0.043812 -0.070086 10 H -0.003207 0.000326 11 H -0.001539 0.005704 12 H 0.005192 0.000294 13 H 0.584720 -0.049732 14 Cl -0.049732 17.015405 Mulliken charges: 1 1 C -0.202608 2 C -0.249002 3 C -0.449445 4 H 0.143221 5 H 0.141473 6 H 0.173909 7 H 0.152070 8 H 0.143872 9 C -0.431881 10 H 0.161274 11 H 0.150569 12 H 0.162879 13 H 0.176866 14 Cl -0.073197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025742 2 C 0.046939 3 C 0.009158 9 C 0.042841 14 Cl -0.073197 Electronic spatial extent (au): = 625.5066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4926 Y= 1.8434 Z= 0.3623 Tot= 1.9421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0373 YY= -40.1445 ZZ= -38.7841 XY= -0.7789 XZ= -0.3426 YZ= 0.4711 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3820 YY= -0.4892 ZZ= 0.8712 XY= -0.7789 XZ= -0.3426 YZ= 0.4711 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5965 YYY= -3.9182 ZZZ= 0.4960 XYY= -0.3159 XXY= 0.1240 XXZ= -0.4376 XZZ= -0.8361 YZZ= -0.5261 YYZ= -0.5116 XYZ= -0.1467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.6838 YYYY= -293.1704 ZZZZ= -77.5845 XXXY= 5.9336 XXXZ= -5.1727 YYYX= 6.5069 YYYZ= 5.6590 ZZZX= 1.2947 ZZZY= -0.1071 XXYY= -128.4147 XXZZ= -88.5291 YYZZ= -65.5415 XXYZ= 0.5229 YYXZ= 0.7245 ZZXY= 0.7626 N-N= 2.368497536698D+02 E-N=-1.931946023852D+03 KE= 6.151729933052D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036271966 -0.015828978 0.019359914 2 6 0.024840453 0.001300794 -0.007028695 3 6 -0.012748101 0.000174834 0.004684538 4 1 0.004161335 -0.000640509 0.003617043 5 1 0.004787164 -0.002341455 0.000725226 6 1 0.003734326 -0.000304802 0.002386157 7 1 -0.004844929 0.001621046 0.000937044 8 1 -0.004824300 -0.002671043 -0.000168031 9 6 0.013087826 0.000581823 -0.003683213 10 1 -0.004202706 0.000093440 -0.002950949 11 1 -0.002550661 -0.002887639 0.000579861 12 1 -0.003031322 0.001576176 -0.000304055 13 1 0.005244660 0.000643980 -0.002931018 14 17 0.012618220 0.018682334 -0.015223821 ------------------------------------------------------------------- Cartesian Forces: Max 0.036271966 RMS 0.009692389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026277334 RMS 0.005680656 Search for a local minimum. Step number 1 out of a maximum of 74 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 0.03840 0.04556 Eigenvalues --- 0.04896 0.05255 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.07655 0.08673 0.11701 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.21948 0.23246 0.28519 0.28519 Eigenvalues --- 0.28519 0.29539 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 RFO step: Lambda=-1.11314398D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09289646 RMS(Int)= 0.00331687 Iteration 2 RMS(Cart)= 0.00432540 RMS(Int)= 0.00090263 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00090260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00515 0.00000 0.01738 0.01738 2.92756 R2 2.91018 -0.00099 0.00000 -0.00335 -0.00335 2.90683 R3 2.05980 0.00292 0.00000 0.00814 0.00814 2.06794 R4 3.32592 0.02628 0.00000 0.08573 0.08573 3.41164 R5 2.91018 0.00374 0.00000 0.01264 0.01264 2.92281 R6 2.05980 0.00392 0.00000 0.01091 0.01091 2.07071 R7 2.05980 0.00440 0.00000 0.01225 0.01225 2.07205 R8 2.05980 0.00362 0.00000 0.01007 0.01007 2.06987 R9 2.05980 0.00393 0.00000 0.01093 0.01093 2.07074 R10 2.05980 0.00072 0.00000 0.00199 0.00199 2.06179 R11 2.05980 0.00295 0.00000 0.00821 0.00821 2.06801 R12 2.05980 0.00375 0.00000 0.01045 0.01045 2.07025 R13 2.05980 0.00262 0.00000 0.00728 0.00728 2.06708 A1 1.91063 0.00617 0.00000 0.04451 0.04353 1.95416 A2 1.91063 -0.00313 0.00000 -0.01611 -0.01543 1.89521 A3 1.91063 0.00562 0.00000 0.05466 0.05416 1.96479 A4 1.91063 -0.00097 0.00000 -0.01565 -0.01571 1.89492 A5 1.91063 -0.00513 0.00000 -0.01170 -0.01441 1.89622 A6 1.91063 -0.00257 0.00000 -0.05571 -0.05583 1.85480 A7 1.91063 0.02358 0.00000 0.11580 0.11476 2.02539 A8 1.91063 -0.00702 0.00000 -0.01746 -0.02158 1.88905 A9 1.91063 -0.00881 0.00000 -0.05575 -0.05576 1.85487 A10 1.91063 -0.00407 0.00000 0.01555 0.01384 1.92448 A11 1.91063 -0.00621 0.00000 -0.02551 -0.02347 1.88716 A12 1.91063 0.00252 0.00000 -0.03263 -0.03406 1.87657 A13 1.91063 0.00422 0.00000 0.02349 0.02322 1.93385 A14 1.91063 0.00348 0.00000 0.01990 0.01963 1.93026 A15 1.91063 0.00481 0.00000 0.02968 0.02929 1.93992 A16 1.91063 -0.00430 0.00000 -0.02831 -0.02846 1.88217 A17 1.91063 -0.00440 0.00000 -0.02490 -0.02528 1.88535 A18 1.91063 -0.00380 0.00000 -0.01986 -0.02023 1.89041 A19 1.91063 0.00559 0.00000 0.03435 0.03415 1.94478 A20 1.91063 -0.00003 0.00000 -0.00169 -0.00170 1.90893 A21 1.91063 0.00210 0.00000 0.01209 0.01192 1.92256 A22 1.91063 -0.00273 0.00000 -0.01564 -0.01569 1.89494 A23 1.91063 -0.00341 0.00000 -0.01685 -0.01719 1.89344 A24 1.91063 -0.00152 0.00000 -0.01226 -0.01224 1.89840 D1 3.14159 -0.00225 0.00000 -0.10888 -0.11011 3.03148 D2 -1.04720 0.00291 0.00000 -0.02962 -0.03097 -1.07817 D3 1.04720 -0.00369 0.00000 -0.11441 -0.11408 0.93311 D4 1.04720 -0.00293 0.00000 -0.10711 -0.10773 0.93947 D5 3.14159 0.00223 0.00000 -0.02785 -0.02859 3.11301 D6 -1.04720 -0.00437 0.00000 -0.11264 -0.11170 -1.15890 D7 -1.04720 -0.00131 0.00000 -0.06248 -0.06207 -1.10927 D8 1.04720 0.00385 0.00000 0.01678 0.01707 1.06427 D9 3.14159 -0.00275 0.00000 -0.06801 -0.06605 3.07554 D10 3.14159 0.00284 0.00000 0.02932 0.02926 -3.11233 D11 -1.04720 0.00290 0.00000 0.03016 0.03005 -1.01714 D12 1.04720 0.00231 0.00000 0.02152 0.02129 1.06849 D13 -1.04720 0.00220 0.00000 0.02726 0.02705 -1.02015 D14 1.04720 0.00226 0.00000 0.02811 0.02784 1.07504 D15 3.14159 0.00167 0.00000 0.01946 0.01908 -3.12251 D16 1.04720 -0.00468 0.00000 -0.05772 -0.05723 0.98997 D17 3.14159 -0.00462 0.00000 -0.05688 -0.05644 3.08516 D18 -1.04720 -0.00521 0.00000 -0.06552 -0.06520 -1.11239 D19 3.14159 0.00161 0.00000 0.04307 0.04389 -3.09770 D20 -1.04720 0.00106 0.00000 0.03497 0.03568 -1.01152 D21 1.04720 0.00147 0.00000 0.04101 0.04177 1.08897 D22 1.04720 -0.00174 0.00000 -0.01599 -0.01692 1.03028 D23 -3.14159 -0.00230 0.00000 -0.02409 -0.02513 3.11646 D24 -1.04720 -0.00188 0.00000 -0.01805 -0.01904 -1.06623 D25 -1.04720 0.00146 0.00000 0.03008 0.03036 -1.01684 D26 1.04720 0.00091 0.00000 0.02198 0.02214 1.06934 D27 3.14159 0.00132 0.00000 0.02802 0.02824 -3.11335 Item Value Threshold Converged? Maximum Force 0.026277 0.000450 NO RMS Force 0.005681 0.000300 NO Maximum Displacement 0.329698 0.001800 NO RMS Displacement 0.092245 0.001200 NO Predicted change in Energy=-6.277593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026409 0.053066 -0.028629 2 6 0 0.056116 0.049185 1.518365 3 6 0 1.477597 -0.032782 2.122444 4 1 0 1.433670 -0.074604 3.216090 5 1 0 1.993783 -0.933799 1.772492 6 1 0 2.075355 0.835664 1.841578 7 1 0 -0.464227 0.938324 1.891720 8 1 0 -0.508337 -0.828878 1.854022 9 6 0 -1.479663 -0.020088 -0.527468 10 1 0 -1.526311 -0.046581 -1.620498 11 1 0 -1.953066 -0.927157 -0.135936 12 1 0 -2.042591 0.849965 -0.177277 13 1 0 0.516895 -0.817316 -0.409101 14 17 0 0.763029 1.502053 -0.761135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549198 0.000000 3 C 2.626122 1.546686 0.000000 4 H 3.560383 2.189806 1.095327 0.000000 5 H 2.880818 2.187554 1.095786 1.770853 0.000000 6 H 2.920196 2.190969 1.091054 1.769077 1.772690 7 H 2.159422 1.095773 2.183337 2.526260 3.092066 8 H 2.134117 1.096480 2.156329 2.489086 2.505646 9 C 1.538226 2.559072 3.970841 4.743912 4.264916 10 H 2.189449 3.516491 4.799299 5.670525 4.968964 11 H 2.164338 2.779706 4.203526 4.840754 4.384034 12 H 2.173047 2.814431 4.296473 4.945114 4.824493 13 H 1.094305 2.162930 2.819070 3.812362 2.637065 14 Cl 1.805365 2.794042 3.343853 4.330581 3.723896 6 7 8 9 10 6 H 0.000000 7 H 2.542151 0.000000 8 H 3.073487 1.768154 0.000000 9 C 4.356931 2.793230 2.696129 0.000000 10 H 5.073099 3.799176 3.704126 1.094346 0.000000 11 H 4.821439 3.131780 2.461064 1.095528 1.778049 12 H 4.586225 2.603803 3.049365 1.093853 1.775733 13 H 3.197920 3.055920 2.484545 2.153097 2.497240 14 Cl 2.990049 2.976843 3.726750 2.720511 2.894452 11 12 13 14 11 H 0.000000 12 H 1.779856 0.000000 13 H 2.487447 3.063420 0.000000 14 Cl 3.697176 2.938982 2.358810 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261715 0.416554 0.354522 2 6 0 1.113287 0.666620 -0.313946 3 6 0 2.257357 -0.284075 0.109755 4 1 0 3.196883 -0.003967 -0.378682 5 1 0 2.415471 -0.238106 1.193098 6 1 0 2.031363 -1.316771 -0.160184 7 1 0 0.976892 0.635564 -1.400753 8 1 0 1.403346 1.689732 -0.046783 9 6 0 -1.286141 1.503728 -0.012551 10 1 0 -2.244835 1.334844 0.487426 11 1 0 -0.901507 2.483226 0.292118 12 1 0 -1.455375 1.512647 -1.093196 13 1 0 -0.126875 0.417171 1.440488 14 17 0 -0.954829 -1.195959 -0.068248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6134556 2.9582889 1.9438891 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 231.4798501104 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.78D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/286782/Gau-26666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998317 0.002196 -0.002389 0.057906 Ang= 6.65 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.055787494 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011338590 -0.013800598 0.009323987 2 6 0.007963843 0.002704158 -0.004130319 3 6 -0.007339948 0.000299050 -0.005673647 4 1 -0.001080420 -0.000021052 -0.000264108 5 1 0.000867628 -0.000116655 -0.000061257 6 1 0.001461390 0.001443978 -0.000882220 7 1 -0.000663198 0.000142405 0.001315459 8 1 -0.002583400 -0.000156246 -0.000251215 9 6 0.005418556 0.001571922 0.002231248 10 1 0.000599720 0.000083151 0.000630105 11 1 -0.000665176 -0.000366285 0.000158925 12 1 -0.001344726 0.000128620 -0.000046679 13 1 0.003018085 0.001903715 -0.001568379 14 17 0.005686236 0.006183837 -0.000781899 ------------------------------------------------------------------- Cartesian Forces: Max 0.013800598 RMS 0.004146843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010012140 RMS 0.002511848 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.59D-03 DEPred=-6.28D-03 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 5.0454D-01 1.0576D+00 Trust test= 7.30D-01 RLast= 3.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00258 0.03245 0.04235 Eigenvalues --- 0.04741 0.04895 0.05430 0.05464 0.05500 Eigenvalues --- 0.05664 0.08651 0.09209 0.12542 0.15444 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16112 Eigenvalues --- 0.17585 0.21962 0.23372 0.26893 0.28519 Eigenvalues --- 0.28536 0.33687 0.34595 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35789 RFO step: Lambda=-1.63802197D-03 EMin= 2.36814743D-03 Quartic linear search produced a step of -0.09721. Iteration 1 RMS(Cart)= 0.03045245 RMS(Int)= 0.00046159 Iteration 2 RMS(Cart)= 0.00058546 RMS(Int)= 0.00015058 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00015058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92756 -0.01001 -0.00169 -0.02694 -0.02863 2.89893 R2 2.90683 -0.00482 0.00033 -0.01605 -0.01573 2.89110 R3 2.06794 0.00053 -0.00079 0.00351 0.00272 2.07066 R4 3.41164 0.00777 -0.00833 0.04616 0.03782 3.44947 R5 2.92281 -0.00837 -0.00123 -0.02303 -0.02426 2.89855 R6 2.07071 0.00088 -0.00106 0.00515 0.00409 2.07480 R7 2.07205 0.00138 -0.00119 0.00679 0.00560 2.07765 R8 2.06987 -0.00022 -0.00098 0.00209 0.00111 2.07098 R9 2.07074 0.00052 -0.00106 0.00423 0.00317 2.07390 R10 2.06179 0.00218 -0.00019 0.00615 0.00595 2.06775 R11 2.06801 -0.00066 -0.00080 0.00047 -0.00032 2.06769 R12 2.07025 0.00065 -0.00102 0.00443 0.00341 2.07366 R13 2.06708 0.00078 -0.00071 0.00393 0.00322 2.07030 A1 1.95416 0.00086 -0.00423 0.01799 0.01359 1.96775 A2 1.89521 0.00115 0.00150 0.01119 0.01203 1.90724 A3 1.96479 -0.00465 -0.00526 -0.02097 -0.02618 1.93861 A4 1.89492 0.00058 0.00153 0.02090 0.02203 1.91695 A5 1.89622 0.00312 0.00140 0.00639 0.00823 1.90445 A6 1.85480 -0.00103 0.00543 -0.03686 -0.03146 1.82334 A7 2.02539 -0.00609 -0.01116 0.00462 -0.00642 2.01897 A8 1.88905 0.00276 0.00210 0.00269 0.00518 1.89423 A9 1.85487 0.00070 0.00542 -0.01265 -0.00720 1.84767 A10 1.92448 0.00098 -0.00135 0.00110 -0.00009 1.92439 A11 1.88716 0.00337 0.00228 0.01674 0.01882 1.90599 A12 1.87657 -0.00154 0.00331 -0.01464 -0.01119 1.86538 A13 1.93385 -0.00174 -0.00226 -0.00413 -0.00634 1.92751 A14 1.93026 0.00112 -0.00191 0.01163 0.00974 1.94000 A15 1.93992 0.00031 -0.00285 0.00922 0.00639 1.94631 A16 1.88217 0.00031 0.00277 -0.00574 -0.00295 1.87923 A17 1.88535 0.00068 0.00246 -0.00347 -0.00097 1.88438 A18 1.89041 -0.00067 0.00197 -0.00838 -0.00643 1.88398 A19 1.94478 -0.00122 -0.00332 0.00124 -0.00206 1.94272 A20 1.90893 0.00047 0.00017 0.00197 0.00212 1.91105 A21 1.92256 0.00167 -0.00116 0.01329 0.01213 1.93469 A22 1.89494 0.00016 0.00153 -0.00492 -0.00339 1.89155 A23 1.89344 -0.00022 0.00167 -0.00542 -0.00372 1.88972 A24 1.89840 -0.00089 0.00119 -0.00667 -0.00551 1.89288 D1 3.03148 0.00098 0.01070 0.04303 0.05395 3.08544 D2 -1.07817 0.00007 0.00301 0.05010 0.05334 -1.02483 D3 0.93311 -0.00004 0.01109 0.02811 0.03926 0.97238 D4 0.93947 -0.00103 0.01047 -0.00146 0.00906 0.94853 D5 3.11301 -0.00195 0.00278 0.00561 0.00844 3.12145 D6 -1.15890 -0.00205 0.01086 -0.01638 -0.00563 -1.16453 D7 -1.10927 0.00226 0.00603 0.04934 0.05526 -1.05401 D8 1.06427 0.00135 -0.00166 0.05641 0.05465 1.11891 D9 3.07554 0.00124 0.00642 0.03442 0.04057 3.11612 D10 -3.11233 -0.00174 -0.00284 -0.02053 -0.02347 -3.13580 D11 -1.01714 -0.00200 -0.00292 -0.02459 -0.02761 -1.04475 D12 1.06849 -0.00179 -0.00207 -0.02344 -0.02558 1.04291 D13 -1.02015 0.00060 -0.00263 0.01827 0.01579 -1.00436 D14 1.07504 0.00034 -0.00271 0.01421 0.01165 1.08669 D15 -3.12251 0.00055 -0.00185 0.01536 0.01368 -3.10883 D16 0.98997 0.00136 0.00556 -0.01079 -0.00530 0.98466 D17 3.08516 0.00109 0.00549 -0.01484 -0.00944 3.07571 D18 -1.11239 0.00131 0.00634 -0.01369 -0.00741 -1.11981 D19 -3.09770 0.00009 -0.00427 -0.00337 -0.00770 -3.10541 D20 -1.01152 0.00008 -0.00347 -0.00567 -0.00921 -1.02073 D21 1.08897 0.00019 -0.00406 -0.00235 -0.00646 1.08251 D22 1.03028 0.00021 0.00164 -0.01145 -0.00971 1.02057 D23 3.11646 0.00020 0.00244 -0.01375 -0.01122 3.10525 D24 -1.06623 0.00031 0.00185 -0.01043 -0.00847 -1.07470 D25 -1.01684 -0.00045 -0.00295 -0.00423 -0.00722 -1.02406 D26 1.06934 -0.00047 -0.00215 -0.00652 -0.00872 1.06062 D27 -3.11335 -0.00036 -0.00274 -0.00321 -0.00597 -3.11933 Item Value Threshold Converged? Maximum Force 0.010012 0.000450 NO RMS Force 0.002512 0.000300 NO Maximum Displacement 0.100283 0.001800 NO RMS Displacement 0.030654 0.001200 NO Predicted change in Energy=-8.659876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036228 0.023126 -0.011956 2 6 0 0.052686 0.028989 1.519501 3 6 0 1.470442 -0.016180 2.103129 4 1 0 1.432812 -0.045698 3.198002 5 1 0 2.010007 -0.909692 1.764119 6 1 0 2.053658 0.861671 1.808985 7 1 0 -0.486000 0.908084 1.896955 8 1 0 -0.505455 -0.856331 1.856339 9 6 0 -1.478742 -0.009659 -0.520562 10 1 0 -1.514687 -0.019146 -1.614104 11 1 0 -1.977176 -0.914374 -0.150159 12 1 0 -2.037119 0.863726 -0.166081 13 1 0 0.515546 -0.839000 -0.403039 14 17 0 0.816097 1.471536 -0.724461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534048 0.000000 3 C 2.597150 1.533849 0.000000 4 H 3.530814 2.174325 1.095916 0.000000 5 H 2.865601 2.184506 1.097462 1.770779 0.000000 6 H 2.895964 2.186560 1.094205 1.771478 1.772469 7 H 2.151601 1.097935 2.173577 2.506843 3.090632 8 H 2.117580 1.099442 2.161233 2.492803 2.517718 9 C 1.529903 2.551200 3.947339 4.722940 4.266287 10 H 2.180483 3.504063 4.767476 5.643121 4.962754 11 H 2.159927 2.792497 4.215463 4.857242 4.422907 12 H 2.175760 2.811630 4.269255 4.917777 4.821817 13 H 1.095747 2.159584 2.805305 3.799763 2.633436 14 Cl 1.825380 2.774726 3.261401 4.250653 3.645367 6 7 8 9 10 6 H 0.000000 7 H 2.541605 0.000000 8 H 3.082666 1.764989 0.000000 9 C 4.320168 2.769869 2.704403 0.000000 10 H 5.022595 3.774319 3.709906 1.094174 0.000000 11 H 4.820809 3.120197 2.489049 1.097335 1.777207 12 H 4.542615 2.581483 3.065090 1.095556 1.774590 13 H 3.186082 3.057020 2.479422 2.163055 2.502136 14 Cl 2.884761 2.980731 3.718332 2.738941 2.906226 11 12 13 14 11 H 0.000000 12 H 1.779182 0.000000 13 H 2.506650 3.077585 0.000000 14 Cl 3.718166 2.970195 2.352066 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276885 0.435778 0.359378 2 6 0 1.081552 0.715801 -0.296014 3 6 0 2.219170 -0.233508 0.100632 4 1 0 3.154352 0.065392 -0.386324 5 1 0 2.388290 -0.217730 1.184870 6 1 0 2.001211 -1.265200 -0.191583 7 1 0 0.949596 0.716529 -1.385991 8 1 0 1.349226 1.742021 -0.006190 9 6 0 -1.341095 1.466814 -0.021446 10 1 0 -2.297658 1.248361 0.462789 11 1 0 -1.013366 2.465233 0.294618 12 1 0 -1.500082 1.480960 -1.105312 13 1 0 -0.155197 0.411857 1.448084 14 17 0 -0.880754 -1.232749 -0.068839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5302094 3.0646350 1.9716617 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.1879850089 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.64D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/286782/Gau-26666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.001726 0.000982 -0.017312 Ang= -2.00 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.056853660 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003512701 -0.006621155 0.002855453 2 6 0.001245225 0.001612150 -0.001284999 3 6 -0.001066749 -0.000605316 -0.001068631 4 1 -0.000221076 -0.000091639 -0.000350773 5 1 -0.000105934 0.000393284 -0.000027748 6 1 -0.000444394 -0.000075837 -0.000243929 7 1 0.000144435 -0.000367981 0.000370867 8 1 -0.000535978 0.000432494 0.000607044 9 6 0.002039450 0.000801472 0.000201563 10 1 0.000279608 -0.000101694 0.000425859 11 1 0.000154974 0.000249832 0.000000084 12 1 0.000229361 -0.000371980 0.000064973 13 1 0.000129311 0.001218522 -0.000440774 14 17 0.001664469 0.003527848 -0.001108989 ------------------------------------------------------------------- Cartesian Forces: Max 0.006621155 RMS 0.001528005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004006142 RMS 0.000862166 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.07D-03 DEPred=-8.66D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.4853D-01 4.7745D-01 Trust test= 1.23D+00 RLast= 1.59D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00270 0.03241 0.03706 Eigenvalues --- 0.04760 0.05114 0.05380 0.05426 0.05501 Eigenvalues --- 0.05616 0.08774 0.09621 0.12599 0.15404 Eigenvalues --- 0.16000 0.16000 0.16000 0.16091 0.16124 Eigenvalues --- 0.17559 0.19725 0.23307 0.24011 0.28519 Eigenvalues --- 0.28750 0.31495 0.34775 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34915 Eigenvalues --- 0.35502 RFO step: Lambda=-3.83268747D-04 EMin= 2.36823803D-03 Quartic linear search produced a step of 0.27342. Iteration 1 RMS(Cart)= 0.04326230 RMS(Int)= 0.00068479 Iteration 2 RMS(Cart)= 0.00104360 RMS(Int)= 0.00006127 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00006127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89893 -0.00205 -0.00783 -0.00517 -0.01300 2.88593 R2 2.89110 -0.00279 -0.00430 -0.01057 -0.01487 2.87623 R3 2.07066 -0.00073 0.00074 -0.00293 -0.00218 2.06848 R4 3.44947 0.00401 0.01034 0.01401 0.02435 3.47381 R5 2.89855 -0.00233 -0.00663 -0.00708 -0.01372 2.88484 R6 2.07480 -0.00024 0.00112 -0.00121 -0.00009 2.07470 R7 2.07765 0.00011 0.00153 -0.00012 0.00141 2.07906 R8 2.07098 -0.00034 0.00030 -0.00123 -0.00092 2.07006 R9 2.07390 -0.00037 0.00087 -0.00157 -0.00070 2.07320 R10 2.06775 -0.00023 0.00163 -0.00159 0.00004 2.06779 R11 2.06769 -0.00044 -0.00009 -0.00142 -0.00151 2.06618 R12 2.07366 -0.00027 0.00093 -0.00127 -0.00033 2.07333 R13 2.07030 -0.00039 0.00088 -0.00175 -0.00087 2.06943 A1 1.96775 0.00065 0.00372 0.00156 0.00507 1.97283 A2 1.90724 0.00048 0.00329 0.01045 0.01346 1.92069 A3 1.93861 -0.00096 -0.00716 -0.00829 -0.01543 1.92318 A4 1.91695 -0.00021 0.00602 0.00267 0.00842 1.92537 A5 1.90445 -0.00008 0.00225 -0.00760 -0.00531 1.89914 A6 1.82334 0.00006 -0.00860 0.00128 -0.00724 1.81610 A7 2.01897 -0.00226 -0.00176 -0.00992 -0.01165 2.00732 A8 1.89423 0.00099 0.00142 0.00613 0.00754 1.90178 A9 1.84767 0.00093 -0.00197 0.00781 0.00586 1.85353 A10 1.92439 0.00054 -0.00002 0.00130 0.00130 1.92568 A11 1.90599 0.00053 0.00515 -0.00072 0.00445 1.91044 A12 1.86538 -0.00063 -0.00306 -0.00416 -0.00724 1.85814 A13 1.92751 -0.00019 -0.00173 0.00037 -0.00136 1.92614 A14 1.94000 0.00017 0.00266 0.00045 0.00311 1.94311 A15 1.94631 -0.00063 0.00175 -0.00620 -0.00445 1.94186 A16 1.87923 0.00012 -0.00081 0.00231 0.00151 1.88073 A17 1.88438 0.00041 -0.00026 0.00287 0.00260 1.88699 A18 1.88398 0.00015 -0.00176 0.00055 -0.00121 1.88277 A19 1.94272 -0.00032 -0.00056 -0.00139 -0.00196 1.94077 A20 1.91105 -0.00005 0.00058 -0.00117 -0.00059 1.91046 A21 1.93469 -0.00005 0.00332 -0.00171 0.00160 1.93629 A22 1.89155 0.00016 -0.00093 0.00117 0.00024 1.89179 A23 1.88972 0.00027 -0.00102 0.00323 0.00221 1.89193 A24 1.89288 0.00000 -0.00151 0.00000 -0.00151 1.89137 D1 3.08544 0.00016 0.01475 -0.08045 -0.06564 3.01980 D2 -1.02483 0.00002 0.01458 -0.08104 -0.06641 -1.09124 D3 0.97238 0.00021 0.01073 -0.07910 -0.06830 0.90407 D4 0.94853 -0.00037 0.00248 -0.09244 -0.09001 0.85852 D5 3.12145 -0.00051 0.00231 -0.09302 -0.09079 3.03066 D6 -1.16453 -0.00032 -0.00154 -0.09109 -0.09267 -1.25721 D7 -1.05401 -0.00019 0.01511 -0.09544 -0.08032 -1.13432 D8 1.11891 -0.00033 0.01494 -0.09602 -0.08109 1.03782 D9 3.11612 -0.00014 0.01109 -0.09409 -0.08298 3.03314 D10 -3.13580 -0.00054 -0.00642 -0.00260 -0.00906 3.13832 D11 -1.04475 -0.00057 -0.00755 -0.00278 -0.01038 -1.05513 D12 1.04291 -0.00063 -0.00699 -0.00459 -0.01163 1.03128 D13 -1.00436 0.00038 0.00432 0.01382 0.01820 -0.98616 D14 1.08669 0.00035 0.00319 0.01364 0.01688 1.10357 D15 -3.10883 0.00029 0.00374 0.01183 0.01563 -3.09320 D16 0.98466 0.00030 -0.00145 0.01262 0.01116 0.99582 D17 3.07571 0.00027 -0.00258 0.01244 0.00984 3.08556 D18 -1.11981 0.00021 -0.00203 0.01063 0.00859 -1.11122 D19 -3.10541 -0.00003 -0.00211 0.01998 0.01788 -3.08753 D20 -1.02073 0.00011 -0.00252 0.02340 0.02089 -0.99984 D21 1.08251 -0.00001 -0.00177 0.02019 0.01844 1.10094 D22 1.02057 -0.00008 -0.00266 0.01821 0.01555 1.03612 D23 3.10525 0.00006 -0.00307 0.02164 0.01856 3.12381 D24 -1.07470 -0.00006 -0.00232 0.01843 0.01611 -1.05859 D25 -1.02406 0.00006 -0.00197 0.02293 0.02096 -1.00310 D26 1.06062 0.00020 -0.00238 0.02636 0.02396 1.08458 D27 -3.11933 0.00008 -0.00163 0.02315 0.02151 -3.09781 Item Value Threshold Converged? Maximum Force 0.004006 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.119723 0.001800 NO RMS Displacement 0.043292 0.001200 NO Predicted change in Energy=-2.363661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036732 0.035519 -0.002120 2 6 0 0.048823 0.059430 1.522462 3 6 0 1.462012 -0.039930 2.091236 4 1 0 1.430986 -0.071197 3.185777 5 1 0 1.968654 -0.949249 1.744741 6 1 0 2.071211 0.818537 1.792505 7 1 0 -0.448995 0.964859 1.893582 8 1 0 -0.549688 -0.792976 1.876870 9 6 0 -1.467256 -0.033417 -0.517326 10 1 0 -1.493665 -0.045700 -1.610313 11 1 0 -1.944586 -0.950150 -0.149201 12 1 0 -2.051163 0.824261 -0.167073 13 1 0 0.550358 -0.799267 -0.397836 14 17 0 0.775882 1.526333 -0.706638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527168 0.000000 3 C 2.575668 1.526591 0.000000 4 H 3.511164 2.166577 1.095427 0.000000 5 H 2.835994 2.180044 1.097089 1.771058 0.000000 6 H 2.877016 2.176975 1.094226 1.772772 1.771403 7 H 2.151121 1.097886 2.168091 2.505496 3.087230 8 H 2.116633 1.100190 2.158696 2.481385 2.526643 9 C 1.522034 2.543197 3.922403 4.702574 4.214400 10 H 2.171528 3.493508 4.736826 5.617536 4.905144 11 H 2.152460 2.790589 4.177675 4.825880 4.347466 12 H 2.169622 2.801684 4.264878 4.916179 4.791586 13 H 1.094593 2.162508 2.757387 3.761365 2.573847 14 Cl 1.838263 2.765738 3.279033 4.258187 3.682455 6 7 8 9 10 6 H 0.000000 7 H 2.526473 0.000000 8 H 3.077858 1.760796 0.000000 9 C 4.310672 2.801051 2.674142 0.000000 10 H 5.003441 3.793395 3.689168 1.093376 0.000000 11 H 4.798448 3.174431 2.464834 1.097159 1.776572 12 H 4.564422 2.614002 3.007921 1.095097 1.774987 13 H 3.118955 3.059648 2.526743 2.161382 2.493190 14 Cl 2.902511 2.928604 3.716295 2.738672 2.904954 11 12 13 14 11 H 0.000000 12 H 1.777698 0.000000 13 H 2.511838 3.075225 0.000000 14 Cl 3.720840 2.962468 2.356827 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254015 0.445317 0.357143 2 6 0 1.089419 0.669281 -0.333705 3 6 0 2.212714 -0.257987 0.123310 4 1 0 3.150707 0.003588 -0.378395 5 1 0 2.378909 -0.180590 1.204973 6 1 0 1.983340 -1.302745 -0.107339 7 1 0 0.949279 0.592253 -1.419882 8 1 0 1.369689 1.713243 -0.128743 9 6 0 -1.292841 1.496929 -0.005545 10 1 0 -2.242297 1.306288 0.502057 11 1 0 -0.931268 2.487575 0.297182 12 1 0 -1.474908 1.511157 -1.085307 13 1 0 -0.115967 0.405901 1.442280 14 17 0 -0.917597 -1.215171 -0.069061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458191 3.0579947 1.9784930 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.3930263828 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.53D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/286782/Gau-26666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.004651 -0.001407 0.011232 Ang= 1.40 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.057036326 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000848500 -0.001108232 0.000654202 2 6 -0.001110379 -0.000355660 0.000245411 3 6 0.001433594 0.000110217 0.000927707 4 1 0.000495797 0.000055580 0.000035726 5 1 -0.000178101 0.000015183 0.000058029 6 1 -0.000036197 -0.000029962 0.000056449 7 1 -0.000022850 -0.000294933 -0.000394987 8 1 0.000206124 0.000062642 0.000303296 9 6 -0.000555681 0.000269015 -0.001086548 10 1 -0.000273187 0.000024498 -0.000097740 11 1 -0.000003883 -0.000028731 -0.000064523 12 1 0.000075254 -0.000125068 0.000021795 13 1 -0.000058949 0.000300447 0.000061116 14 17 0.000876958 0.001105004 -0.000719933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433594 RMS 0.000527251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977188 RMS 0.000467245 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.83D-04 DEPred=-2.36D-04 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 8.4853D-01 7.6640D-01 Trust test= 7.73D-01 RLast= 2.55D-01 DXMaxT set to 7.66D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00346 0.02978 0.03379 Eigenvalues --- 0.04785 0.05134 0.05403 0.05425 0.05500 Eigenvalues --- 0.05624 0.08676 0.09755 0.12634 0.14219 Eigenvalues --- 0.16000 0.16000 0.16015 0.16076 0.16214 Eigenvalues --- 0.17210 0.18550 0.23496 0.24229 0.28538 Eigenvalues --- 0.29051 0.34391 0.34775 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34845 0.35006 Eigenvalues --- 0.37603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.99718966D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83089 0.16911 Iteration 1 RMS(Cart)= 0.01965041 RMS(Int)= 0.00013949 Iteration 2 RMS(Cart)= 0.00019979 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88593 0.00127 0.00220 -0.00057 0.00163 2.88756 R2 2.87623 0.00112 0.00251 -0.00220 0.00031 2.87654 R3 2.06848 -0.00028 0.00037 -0.00117 -0.00080 2.06768 R4 3.47381 0.00156 -0.00412 0.01684 0.01272 3.48653 R5 2.88484 0.00198 0.00232 0.00127 0.00359 2.88842 R6 2.07470 -0.00037 0.00002 -0.00052 -0.00051 2.07420 R7 2.07906 -0.00006 -0.00024 0.00085 0.00061 2.07967 R8 2.07006 0.00002 0.00016 0.00009 0.00024 2.07030 R9 2.07320 -0.00011 0.00012 -0.00011 0.00000 2.07320 R10 2.06779 -0.00006 -0.00001 0.00003 0.00002 2.06781 R11 2.06618 0.00011 0.00026 0.00000 0.00026 2.06644 R12 2.07333 0.00000 0.00006 0.00030 0.00036 2.07369 R13 2.06943 -0.00013 0.00015 -0.00034 -0.00020 2.06924 A1 1.97283 0.00135 -0.00086 0.00993 0.00907 1.98190 A2 1.92069 -0.00044 -0.00228 0.00330 0.00101 1.92170 A3 1.92318 -0.00034 0.00261 -0.00508 -0.00247 1.92072 A4 1.92537 -0.00031 -0.00142 0.00275 0.00132 1.92670 A5 1.89914 -0.00043 0.00090 -0.00359 -0.00268 1.89646 A6 1.81610 0.00005 0.00122 -0.00903 -0.00782 1.80827 A7 2.00732 0.00004 0.00197 -0.00031 0.00165 2.00897 A8 1.90178 -0.00036 -0.00128 -0.00257 -0.00384 1.89793 A9 1.85353 0.00036 -0.00099 0.00478 0.00378 1.85731 A10 1.92568 0.00016 -0.00022 -0.00008 -0.00030 1.92538 A11 1.91044 -0.00018 -0.00075 0.00191 0.00114 1.91158 A12 1.85814 -0.00001 0.00123 -0.00387 -0.00264 1.85549 A13 1.92614 0.00074 0.00023 0.00463 0.00486 1.93100 A14 1.94311 -0.00028 -0.00053 0.00020 -0.00033 1.94278 A15 1.94186 -0.00008 0.00075 -0.00112 -0.00037 1.94149 A16 1.88073 -0.00021 -0.00025 -0.00129 -0.00155 1.87919 A17 1.88699 -0.00031 -0.00044 -0.00129 -0.00173 1.88525 A18 1.88277 0.00011 0.00020 -0.00130 -0.00109 1.88168 A19 1.94077 0.00040 0.00033 0.00288 0.00321 1.94397 A20 1.91046 -0.00002 0.00010 -0.00050 -0.00040 1.91006 A21 1.93629 -0.00012 -0.00027 0.00041 0.00013 1.93642 A22 1.89179 -0.00016 -0.00004 -0.00116 -0.00120 1.89059 A23 1.89193 -0.00012 -0.00037 -0.00029 -0.00067 1.89126 A24 1.89137 0.00001 0.00026 -0.00147 -0.00122 1.89015 D1 3.01980 0.00018 0.01110 0.02439 0.03549 3.05529 D2 -1.09124 0.00013 0.01123 0.02199 0.03323 -1.05801 D3 0.90407 0.00013 0.01155 0.01872 0.03026 0.93434 D4 0.85852 -0.00006 0.01522 0.01110 0.02633 0.88485 D5 3.03066 -0.00011 0.01535 0.00871 0.02407 3.05473 D6 -1.25721 -0.00011 0.01567 0.00543 0.02110 -1.23611 D7 -1.13432 0.00031 0.01358 0.02299 0.03657 -1.09776 D8 1.03782 0.00026 0.01371 0.02059 0.03430 1.07213 D9 3.03314 0.00026 0.01403 0.01731 0.03133 3.06447 D10 3.13832 -0.00004 0.00153 -0.01629 -0.01476 3.12355 D11 -1.05513 0.00000 0.00176 -0.01625 -0.01450 -1.06963 D12 1.03128 -0.00008 0.00197 -0.01814 -0.01618 1.01510 D13 -0.98616 0.00014 -0.00308 -0.00265 -0.00573 -0.99189 D14 1.10357 0.00017 -0.00286 -0.00261 -0.00546 1.09811 D15 -3.09320 0.00010 -0.00264 -0.00450 -0.00714 -3.10034 D16 0.99582 -0.00020 -0.00189 -0.01393 -0.01581 0.98001 D17 3.08556 -0.00017 -0.00166 -0.01389 -0.01555 3.07001 D18 -1.11122 -0.00024 -0.00145 -0.01578 -0.01723 -1.12845 D19 -3.08753 -0.00025 -0.00302 -0.00950 -0.01253 -3.10005 D20 -0.99984 -0.00021 -0.00353 -0.00794 -0.01147 -1.01131 D21 1.10094 -0.00031 -0.00312 -0.01021 -0.01333 1.08761 D22 1.03612 0.00007 -0.00263 -0.00576 -0.00839 1.02773 D23 3.12381 0.00012 -0.00314 -0.00420 -0.00733 3.11647 D24 -1.05859 0.00002 -0.00272 -0.00648 -0.00920 -1.06779 D25 -1.00310 0.00010 -0.00354 -0.00214 -0.00568 -1.00878 D26 1.08458 0.00015 -0.00405 -0.00057 -0.00463 1.07996 D27 -3.09781 0.00005 -0.00364 -0.00285 -0.00649 -3.10430 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.046600 0.001800 NO RMS Displacement 0.019619 0.001200 NO Predicted change in Energy=-5.197256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042890 0.021350 0.001362 2 6 0 0.047754 0.044201 1.526531 3 6 0 1.465447 -0.029382 2.093107 4 1 0 1.443011 -0.050443 3.188231 5 1 0 1.984239 -0.934330 1.753204 6 1 0 2.061450 0.834437 1.783349 7 1 0 -0.464568 0.941485 1.896900 8 1 0 -0.537034 -0.816089 1.885774 9 6 0 -1.471382 -0.024141 -0.522505 10 1 0 -1.495378 -0.021041 -1.615751 11 1 0 -1.960878 -0.940554 -0.169298 12 1 0 -2.047957 0.834284 -0.162399 13 1 0 0.536272 -0.816997 -0.397325 14 17 0 0.797756 1.504272 -0.704513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528031 0.000000 3 C 2.579351 1.528489 0.000000 4 H 3.516986 2.171854 1.095556 0.000000 5 H 2.844561 2.181486 1.097092 1.770165 0.000000 6 H 2.874863 2.178395 1.094237 1.771771 1.770708 7 H 2.148843 1.097619 2.169341 2.508051 3.088040 8 H 2.120494 1.100515 2.161441 2.490620 2.527524 9 C 1.522201 2.551664 3.932737 4.718468 4.236580 10 H 2.174068 3.501349 4.745754 5.631451 4.928660 11 H 2.152455 2.807165 4.205759 4.863307 4.388622 12 H 2.169787 2.805124 4.263477 4.918976 4.801681 13 H 1.094169 2.163685 2.772356 3.777035 2.595217 14 Cl 1.844994 2.769813 3.259537 4.241102 3.659904 6 7 8 9 10 6 H 0.000000 7 H 2.530835 0.000000 8 H 3.080074 1.759103 0.000000 9 C 4.305232 2.792782 2.701851 0.000000 10 H 4.993671 3.785200 3.716343 1.093513 0.000000 11 H 4.810670 3.170203 2.503226 1.097349 1.776069 12 H 4.546775 2.599870 3.033419 1.094993 1.774587 13 H 3.131891 3.058989 2.522802 2.162167 2.499142 14 Cl 2.869679 2.945767 3.724960 2.741926 2.900930 11 12 13 14 11 H 0.000000 12 H 1.776987 0.000000 13 H 2.510582 3.075738 0.000000 14 Cl 3.724740 2.973358 2.356062 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263604 0.451727 0.358580 2 6 0 1.083055 0.698144 -0.320143 3 6 0 2.210015 -0.237794 0.116047 4 1 0 3.148425 0.029307 -0.382236 5 1 0 2.379629 -0.180338 1.198424 6 1 0 1.979428 -1.278335 -0.131857 7 1 0 0.944491 0.646783 -1.407768 8 1 0 1.360230 1.738602 -0.092650 9 6 0 -1.327558 1.475626 -0.011186 10 1 0 -2.279990 1.255635 0.478965 11 1 0 -0.999306 2.473839 0.305038 12 1 0 -1.492957 1.494941 -1.093443 13 1 0 -0.135508 0.410187 1.444431 14 17 0 -0.889170 -1.230402 -0.069335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5195684 3.0725759 1.9771476 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.2239729303 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.57D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/286782/Gau-26666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.001591 0.000790 -0.008108 Ang= -0.95 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.057073788 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000994931 0.000020289 -0.000421324 2 6 -0.001288429 0.000136696 0.000321286 3 6 0.001187537 -0.000154710 0.000348031 4 1 -0.000142565 -0.000017120 -0.000104320 5 1 -0.000200834 -0.000011167 -0.000043873 6 1 -0.000223954 -0.000086071 0.000052811 7 1 0.000116335 0.000032485 -0.000117480 8 1 0.000288995 0.000019066 -0.000154156 9 6 -0.000666634 0.000005074 -0.000034848 10 1 0.000165493 -0.000045381 0.000092905 11 1 0.000021799 -0.000006339 0.000033923 12 1 0.000089942 0.000007176 0.000013621 13 1 -0.000144658 -0.000094996 0.000127705 14 17 -0.000197956 0.000194999 -0.000114282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288429 RMS 0.000358754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681812 RMS 0.000162301 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.75D-05 DEPred=-5.20D-05 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.2889D+00 3.1861D-01 Trust test= 7.21D-01 RLast= 1.06D-01 DXMaxT set to 7.66D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00239 0.00389 0.03222 0.03660 Eigenvalues --- 0.04762 0.05278 0.05402 0.05411 0.05467 Eigenvalues --- 0.05638 0.08655 0.09888 0.12550 0.14959 Eigenvalues --- 0.15901 0.16000 0.16000 0.16048 0.16327 Eigenvalues --- 0.16948 0.18200 0.22764 0.24660 0.28538 Eigenvalues --- 0.28898 0.33931 0.34710 0.34791 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34859 0.34990 Eigenvalues --- 0.36056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23459164D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75527 0.21447 0.03026 Iteration 1 RMS(Cart)= 0.00611942 RMS(Int)= 0.00001501 Iteration 2 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88756 0.00029 -0.00001 0.00100 0.00100 2.88856 R2 2.87654 0.00033 0.00037 0.00133 0.00170 2.87825 R3 2.06768 -0.00005 0.00026 -0.00037 -0.00011 2.06757 R4 3.48653 0.00011 -0.00385 0.00224 -0.00161 3.48493 R5 2.88842 0.00068 -0.00046 0.00278 0.00232 2.89074 R6 2.07420 -0.00007 0.00013 -0.00042 -0.00030 2.07390 R7 2.07967 -0.00022 -0.00019 -0.00047 -0.00066 2.07901 R8 2.07030 -0.00010 -0.00003 -0.00027 -0.00030 2.07000 R9 2.07320 -0.00007 0.00002 -0.00028 -0.00026 2.07295 R10 2.06781 -0.00020 -0.00001 -0.00038 -0.00038 2.06743 R11 2.06644 -0.00010 -0.00002 -0.00022 -0.00024 2.06620 R12 2.07369 0.00001 -0.00008 0.00000 -0.00008 2.07361 R13 2.06924 -0.00004 0.00007 -0.00019 -0.00012 2.06912 A1 1.98190 -0.00040 -0.00237 0.00012 -0.00224 1.97966 A2 1.92170 0.00003 -0.00065 0.00001 -0.00063 1.92108 A3 1.92072 0.00035 0.00107 -0.00002 0.00105 1.92177 A4 1.92670 0.00011 -0.00058 0.00022 -0.00034 1.92636 A5 1.89646 -0.00013 0.00082 -0.00105 -0.00023 1.89623 A6 1.80827 0.00008 0.00213 0.00074 0.00287 1.81114 A7 2.00897 0.00007 -0.00005 -0.00117 -0.00122 2.00774 A8 1.89793 -0.00005 0.00071 -0.00040 0.00031 1.89825 A9 1.85731 -0.00004 -0.00110 0.00055 -0.00055 1.85676 A10 1.92538 0.00007 0.00003 0.00095 0.00098 1.92636 A11 1.91158 -0.00016 -0.00041 -0.00104 -0.00145 1.91013 A12 1.85549 0.00012 0.00087 0.00129 0.00216 1.85765 A13 1.93100 -0.00015 -0.00115 0.00021 -0.00093 1.93006 A14 1.94278 -0.00021 -0.00001 -0.00135 -0.00137 1.94142 A15 1.94149 -0.00008 0.00023 -0.00060 -0.00038 1.94111 A16 1.87919 0.00016 0.00033 0.00041 0.00074 1.87993 A17 1.88525 0.00012 0.00035 0.00035 0.00069 1.88595 A18 1.88168 0.00019 0.00030 0.00108 0.00139 1.88306 A19 1.94397 -0.00021 -0.00073 -0.00062 -0.00135 1.94262 A20 1.91006 0.00000 0.00012 -0.00001 0.00011 1.91017 A21 1.93642 -0.00006 -0.00008 -0.00029 -0.00037 1.93605 A22 1.89059 0.00009 0.00029 0.00017 0.00045 1.89105 A23 1.89126 0.00014 0.00010 0.00055 0.00065 1.89191 A24 1.89015 0.00006 0.00034 0.00024 0.00058 1.89074 D1 3.05529 -0.00013 -0.00670 -0.00425 -0.01095 3.04434 D2 -1.05801 -0.00003 -0.00612 -0.00417 -0.01030 -1.06831 D3 0.93434 0.00006 -0.00534 -0.00259 -0.00793 0.92640 D4 0.88485 -0.00001 -0.00372 -0.00465 -0.00837 0.87648 D5 3.05473 0.00009 -0.00314 -0.00457 -0.00771 3.04702 D6 -1.23611 0.00018 -0.00236 -0.00299 -0.00534 -1.24145 D7 -1.09776 -0.00031 -0.00652 -0.00554 -0.01205 -1.10981 D8 1.07213 -0.00022 -0.00594 -0.00546 -0.01140 1.06073 D9 3.06447 -0.00012 -0.00516 -0.00387 -0.00903 3.05544 D10 3.12355 0.00011 0.00389 0.00182 0.00571 3.12926 D11 -1.06963 0.00009 0.00386 0.00163 0.00549 -1.06414 D12 1.01510 0.00012 0.00431 0.00174 0.00606 1.02116 D13 -0.99189 -0.00006 0.00085 0.00210 0.00295 -0.98894 D14 1.09811 -0.00008 0.00083 0.00191 0.00274 1.10085 D15 -3.10034 -0.00005 0.00127 0.00203 0.00330 -3.09704 D16 0.98001 0.00002 0.00353 0.00252 0.00606 0.98606 D17 3.07001 0.00000 0.00351 0.00234 0.00584 3.07585 D18 -1.12845 0.00003 0.00396 0.00245 0.00641 -1.12204 D19 -3.10005 0.00008 0.00252 -0.00029 0.00224 -3.09782 D20 -1.01131 0.00004 0.00217 -0.00052 0.00165 -1.00966 D21 1.08761 0.00008 0.00271 -0.00047 0.00223 1.08984 D22 1.02773 0.00004 0.00158 0.00036 0.00195 1.02968 D23 3.11647 0.00000 0.00123 0.00013 0.00137 3.11784 D24 -1.06779 0.00004 0.00176 0.00018 0.00195 -1.06584 D25 -1.00878 -0.00005 0.00076 -0.00114 -0.00038 -1.00917 D26 1.07996 -0.00009 0.00041 -0.00137 -0.00096 1.07899 D27 -3.10430 -0.00005 0.00094 -0.00132 -0.00038 -3.10469 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.016730 0.001800 NO RMS Displacement 0.006122 0.001200 NO Predicted change in Energy=-7.524616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041342 0.025892 0.000528 2 6 0 0.047458 0.048716 1.526336 3 6 0 1.465795 -0.032871 2.093516 4 1 0 1.442010 -0.055782 3.188417 5 1 0 1.978761 -0.940287 1.751791 6 1 0 2.065627 0.828595 1.785313 7 1 0 -0.460690 0.948443 1.896065 8 1 0 -0.540014 -0.809847 1.884261 9 6 0 -1.470994 -0.026966 -0.522103 10 1 0 -1.494506 -0.029457 -1.615236 11 1 0 -1.957184 -0.943207 -0.164040 12 1 0 -2.049593 0.831667 -0.165948 13 1 0 0.540682 -0.810966 -0.396961 14 17 0 0.789832 1.513125 -0.705272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528559 0.000000 3 C 2.579828 1.529716 0.000000 4 H 3.517049 2.172144 1.095398 0.000000 5 H 2.842752 2.181488 1.096956 1.770408 0.000000 6 H 2.875605 2.179057 1.094034 1.771926 1.771331 7 H 2.149422 1.097462 2.171016 2.509762 3.088533 8 H 2.120279 1.100165 2.161192 2.489549 2.525627 9 C 1.523102 2.550985 3.932713 4.717454 4.231496 10 H 2.173808 3.500462 4.745338 5.630177 4.922404 11 H 2.153297 2.803546 4.200245 4.856028 4.377452 12 H 2.170267 2.806147 4.267383 4.922461 4.800540 13 H 1.094112 2.163653 2.768346 3.773278 2.588809 14 Cl 1.844144 2.770503 3.268065 4.248248 3.670142 6 7 8 9 10 6 H 0.000000 7 H 2.531582 0.000000 8 H 3.079553 1.760118 0.000000 9 C 4.308577 2.796368 2.696333 0.000000 10 H 4.997452 3.788707 3.710329 1.093388 0.000000 11 H 4.808562 3.172045 2.494333 1.097309 1.776226 12 H 4.554389 2.605792 3.029316 1.094931 1.774849 13 H 3.126649 3.058797 2.524258 2.162674 2.497387 14 Cl 2.880841 2.941025 3.724295 2.741672 2.902722 11 12 13 14 11 H 0.000000 12 H 1.777279 0.000000 13 H 2.512186 3.075896 0.000000 14 Cl 3.724594 2.969442 2.357654 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260178 0.450297 0.358185 2 6 0 1.085910 0.689875 -0.325295 3 6 0 2.212714 -0.244627 0.118606 4 1 0 3.150955 0.018598 -0.381708 5 1 0 2.381260 -0.177865 1.200479 6 1 0 1.980906 -1.286448 -0.121781 7 1 0 0.945598 0.629835 -1.412093 8 1 0 1.365132 1.730864 -0.104522 9 6 0 -1.318060 1.482665 -0.009164 10 1 0 -2.268648 1.271632 0.488174 11 1 0 -0.979432 2.479125 0.301458 12 1 0 -1.489857 1.498876 -1.090412 13 1 0 -0.128222 0.409794 1.443555 14 17 0 -0.898824 -1.226098 -0.069244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5245188 3.0634779 1.9752005 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.1594348615 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.58D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/286782/Gau-26666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000593 -0.000318 0.002542 Ang= 0.30 deg. Keep R1 ints in memory in canonical form, NReq=12265806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.057081627 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094809 -0.000096033 0.000029062 2 6 -0.000334155 0.000036503 0.000065041 3 6 0.000323845 -0.000008278 0.000098910 4 1 -0.000032781 -0.000001690 -0.000012697 5 1 -0.000083072 -0.000007168 -0.000021639 6 1 -0.000071146 -0.000015531 0.000004085 7 1 0.000060017 -0.000015347 -0.000029231 8 1 0.000099773 -0.000008623 -0.000026404 9 6 -0.000132074 0.000021776 -0.000056033 10 1 0.000028381 0.000001328 -0.000003157 11 1 0.000027758 -0.000001766 0.000009324 12 1 0.000049074 -0.000005677 0.000014660 13 1 -0.000034929 0.000007427 -0.000000915 14 17 0.000004499 0.000093079 -0.000071005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334155 RMS 0.000087395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153229 RMS 0.000039990 Search for a local minimum. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.84D-06 DEPred=-7.52D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 1.2889D+00 1.0002D-01 Trust test= 1.04D+00 RLast= 3.33D-02 DXMaxT set to 7.66D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00240 0.00397 0.03276 0.03613 Eigenvalues --- 0.04619 0.05247 0.05408 0.05416 0.05481 Eigenvalues --- 0.05640 0.08666 0.09832 0.12411 0.14711 Eigenvalues --- 0.15430 0.16000 0.16008 0.16077 0.16372 Eigenvalues --- 0.16714 0.17809 0.22516 0.24586 0.28342 Eigenvalues --- 0.28963 0.32952 0.34651 0.34792 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34904 0.34992 Eigenvalues --- 0.35348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.59014896D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26745 -0.20913 -0.05343 -0.00488 Iteration 1 RMS(Cart)= 0.00054981 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88856 0.00008 0.00030 -0.00002 0.00028 2.88884 R2 2.87825 0.00004 0.00040 -0.00019 0.00021 2.87846 R3 2.06757 -0.00002 -0.00009 0.00000 -0.00009 2.06748 R4 3.48493 0.00010 0.00043 0.00006 0.00049 3.48542 R5 2.89074 0.00015 0.00076 -0.00006 0.00071 2.89145 R6 2.07390 -0.00005 -0.00011 -0.00009 -0.00019 2.07371 R7 2.07901 -0.00006 -0.00013 -0.00008 -0.00021 2.07880 R8 2.07000 -0.00001 -0.00007 0.00002 -0.00005 2.06995 R9 2.07295 -0.00003 -0.00007 -0.00004 -0.00011 2.07284 R10 2.06743 -0.00005 -0.00010 -0.00007 -0.00017 2.06726 R11 2.06620 0.00000 -0.00006 0.00006 0.00000 2.06621 R12 2.07361 -0.00001 0.00000 -0.00002 -0.00002 2.07359 R13 2.06912 -0.00003 -0.00005 -0.00005 -0.00010 2.06902 A1 1.97966 0.00000 -0.00005 0.00003 -0.00002 1.97964 A2 1.92108 0.00000 -0.00004 0.00024 0.00019 1.92127 A3 1.92177 0.00006 0.00006 0.00022 0.00028 1.92205 A4 1.92636 -0.00001 0.00003 -0.00015 -0.00013 1.92623 A5 1.89623 -0.00006 -0.00024 -0.00024 -0.00049 1.89574 A6 1.81114 0.00001 0.00028 -0.00011 0.00017 1.81131 A7 2.00774 -0.00001 -0.00029 -0.00012 -0.00040 2.00734 A8 1.89825 0.00000 -0.00010 0.00030 0.00020 1.89845 A9 1.85676 0.00001 0.00010 -0.00012 -0.00002 1.85674 A10 1.92636 0.00000 0.00025 -0.00015 0.00010 1.92646 A11 1.91013 -0.00004 -0.00030 -0.00036 -0.00066 1.90947 A12 1.85765 0.00003 0.00039 0.00050 0.00088 1.85853 A13 1.93006 -0.00002 0.00003 -0.00023 -0.00020 1.92986 A14 1.94142 -0.00010 -0.00037 -0.00046 -0.00083 1.94059 A15 1.94111 -0.00004 -0.00014 -0.00014 -0.00028 1.94083 A16 1.87993 0.00005 0.00012 0.00024 0.00035 1.88028 A17 1.88595 0.00004 0.00010 0.00025 0.00035 1.88629 A18 1.88306 0.00008 0.00030 0.00037 0.00068 1.88374 A19 1.94262 -0.00002 -0.00018 -0.00004 -0.00022 1.94241 A20 1.91017 -0.00003 0.00000 -0.00019 -0.00018 1.90999 A21 1.93605 -0.00005 -0.00008 -0.00031 -0.00039 1.93565 A22 1.89105 0.00003 0.00005 0.00020 0.00025 1.89129 A23 1.89191 0.00004 0.00014 0.00016 0.00030 1.89221 A24 1.89074 0.00004 0.00008 0.00020 0.00028 1.89102 D1 3.04434 -0.00001 -0.00118 0.00050 -0.00068 3.04366 D2 -1.06831 -0.00001 -0.00114 0.00046 -0.00068 -1.06899 D3 0.92640 0.00004 -0.00069 0.00112 0.00043 0.92683 D4 0.87648 0.00000 -0.00114 0.00050 -0.00064 0.87584 D5 3.04702 0.00000 -0.00110 0.00046 -0.00065 3.04637 D6 -1.24145 0.00005 -0.00065 0.00111 0.00046 -1.24099 D7 -1.10981 -0.00005 -0.00148 0.00037 -0.00111 -1.11092 D8 1.06073 -0.00005 -0.00144 0.00033 -0.00111 1.05961 D9 3.05544 0.00000 -0.00099 0.00099 0.00000 3.05544 D10 3.12926 0.00001 0.00062 -0.00075 -0.00013 3.12913 D11 -1.06414 0.00001 0.00057 -0.00065 -0.00007 -1.06421 D12 1.02116 0.00001 0.00062 -0.00071 -0.00009 1.02106 D13 -0.98894 0.00001 0.00054 -0.00053 0.00002 -0.98892 D14 1.10085 0.00001 0.00050 -0.00043 0.00007 1.10091 D15 -3.09704 0.00001 0.00054 -0.00050 0.00005 -3.09700 D16 0.98606 -0.00002 0.00075 -0.00087 -0.00012 0.98594 D17 3.07585 -0.00002 0.00070 -0.00077 -0.00007 3.07578 D18 -1.12204 -0.00002 0.00075 -0.00084 -0.00009 -1.12213 D19 -3.09782 0.00001 -0.00005 0.00014 0.00010 -3.09772 D20 -1.00966 0.00000 -0.00012 0.00000 -0.00013 -1.00979 D21 1.08984 0.00001 -0.00009 0.00007 -0.00002 1.08982 D22 1.02968 0.00001 0.00011 -0.00005 0.00006 1.02974 D23 3.11784 0.00000 0.00003 -0.00020 -0.00017 3.11767 D24 -1.06584 0.00001 0.00006 -0.00012 -0.00006 -1.06590 D25 -1.00917 -0.00001 -0.00033 -0.00035 -0.00068 -1.00985 D26 1.07899 -0.00002 -0.00041 -0.00050 -0.00091 1.07809 D27 -3.10469 -0.00001 -0.00038 -0.00042 -0.00080 -3.10549 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002102 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-3.695857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041319 0.026090 0.000662 2 6 0 0.047208 0.049131 1.526631 3 6 0 1.465977 -0.033041 2.093660 4 1 0 1.442189 -0.055875 3.188534 5 1 0 1.977649 -0.940994 1.751607 6 1 0 2.065851 0.828141 1.785058 7 1 0 -0.460508 0.949008 1.896282 8 1 0 -0.539707 -0.809697 1.884490 9 6 0 -1.470977 -0.027165 -0.522237 10 1 0 -1.494074 -0.029664 -1.615379 11 1 0 -1.956820 -0.943549 -0.164107 12 1 0 -2.049483 0.831438 -0.166015 13 1 0 0.540861 -0.810616 -0.396791 14 17 0 0.788993 1.513845 -0.705727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528708 0.000000 3 C 2.579937 1.530091 0.000000 4 H 3.517107 2.172307 1.095370 0.000000 5 H 2.842057 2.181184 1.096899 1.770568 0.000000 6 H 2.875330 2.179119 1.093947 1.772056 1.771648 7 H 2.149621 1.097359 2.171341 2.509973 3.088309 8 H 2.120315 1.100054 2.160952 2.489315 2.524277 9 C 1.523214 2.551190 3.933020 4.717752 4.230659 10 H 2.173751 3.500569 4.745406 5.630267 4.921379 11 H 2.153251 2.803593 4.200247 4.856071 4.376072 12 H 2.170043 2.805917 4.267542 4.922611 4.799644 13 H 1.094065 2.163887 2.768178 3.773139 2.587851 14 Cl 1.844402 2.771110 3.269209 4.249229 3.671188 6 7 8 9 10 6 H 0.000000 7 H 2.531694 0.000000 8 H 3.079178 1.760527 0.000000 9 C 4.308633 2.796997 2.696657 0.000000 10 H 4.997186 3.789171 3.710573 1.093389 0.000000 11 H 4.808328 3.172683 2.494569 1.097297 1.776376 12 H 4.554413 2.606095 3.029409 1.094880 1.775002 13 H 3.125954 3.058954 2.524256 2.162643 2.497158 14 Cl 2.881765 2.941215 3.724717 2.741504 2.902117 11 12 13 14 11 H 0.000000 12 H 1.777405 0.000000 13 H 2.512015 3.075626 0.000000 14 Cl 3.724463 2.968824 2.357993 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259515 0.450428 0.358135 2 6 0 1.086620 0.689063 -0.325914 3 6 0 2.213092 -0.246026 0.118885 4 1 0 3.151405 0.016402 -0.381651 5 1 0 2.381082 -0.177772 1.200693 6 1 0 1.980358 -1.287726 -0.120731 7 1 0 0.946245 0.628327 -1.412561 8 1 0 1.366771 1.729657 -0.105012 9 6 0 -1.316913 1.483526 -0.009014 10 1 0 -2.267411 1.272928 0.488682 11 1 0 -0.977384 2.479701 0.301495 12 1 0 -1.488698 1.499463 -1.090216 13 1 0 -0.127421 0.409981 1.443444 14 17 0 -0.900273 -1.225465 -0.069217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5250906 3.0618820 1.9747462 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.1395756489 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.58D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/286782/Gau-26666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000017 0.000382 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=12265806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.057081979 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004721 -0.000011918 0.000031567 2 6 -0.000026934 -0.000000466 -0.000026215 3 6 0.000037275 -0.000000035 0.000006181 4 1 -0.000004812 -0.000002928 -0.000002636 5 1 -0.000001985 0.000002329 -0.000001002 6 1 -0.000002965 -0.000002901 -0.000000206 7 1 0.000005423 -0.000005089 -0.000004591 8 1 -0.000000304 -0.000005471 -0.000005035 9 6 -0.000015587 0.000003406 -0.000006363 10 1 -0.000000506 0.000001535 0.000005831 11 1 -0.000000120 0.000002589 -0.000000876 12 1 -0.000001893 0.000000316 -0.000000015 13 1 0.000006901 0.000003151 0.000003070 14 17 0.000010228 0.000015482 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037275 RMS 0.000010860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031375 RMS 0.000006507 Search for a local minimum. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.51D-07 DEPred=-3.70D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 3.39D-03 DXMaxT set to 7.66D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00240 0.00396 0.03242 0.03661 Eigenvalues --- 0.04452 0.05253 0.05411 0.05419 0.05481 Eigenvalues --- 0.05644 0.08692 0.10027 0.12439 0.14296 Eigenvalues --- 0.15313 0.16000 0.16011 0.16084 0.16316 Eigenvalues --- 0.16484 0.17875 0.22622 0.24535 0.27995 Eigenvalues --- 0.29104 0.33518 0.34675 0.34791 0.34811 Eigenvalues --- 0.34813 0.34813 0.34835 0.34934 0.35015 Eigenvalues --- 0.35581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.95175240D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94701 0.08548 -0.02168 -0.00976 -0.00105 Iteration 1 RMS(Cart)= 0.00016422 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88884 -0.00003 0.00002 -0.00012 -0.00010 2.88874 R2 2.87846 0.00002 0.00003 0.00001 0.00005 2.87850 R3 2.06748 0.00000 -0.00001 0.00001 0.00000 2.06748 R4 3.48542 0.00002 0.00008 0.00004 0.00013 3.48554 R5 2.89145 0.00003 0.00006 0.00004 0.00010 2.89156 R6 2.07371 -0.00001 0.00000 -0.00002 -0.00002 2.07368 R7 2.07880 0.00000 0.00000 0.00000 0.00000 2.07880 R8 2.06995 0.00000 -0.00001 0.00000 -0.00001 2.06994 R9 2.07284 0.00000 0.00000 -0.00001 -0.00001 2.07283 R10 2.06726 0.00000 0.00000 -0.00001 -0.00002 2.06724 R11 2.06621 -0.00001 -0.00001 -0.00001 -0.00002 2.06619 R12 2.07359 0.00000 0.00000 0.00000 0.00000 2.07359 R13 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A1 1.97964 0.00000 0.00003 0.00000 0.00003 1.97968 A2 1.92127 -0.00001 -0.00001 -0.00003 -0.00004 1.92123 A3 1.92205 -0.00001 -0.00002 -0.00001 -0.00003 1.92202 A4 1.92623 0.00001 0.00002 0.00005 0.00007 1.92629 A5 1.89574 0.00000 -0.00002 0.00002 0.00000 1.89574 A6 1.81131 0.00000 -0.00001 -0.00003 -0.00004 1.81127 A7 2.00734 0.00000 -0.00001 0.00000 -0.00001 2.00733 A8 1.89845 0.00000 -0.00003 0.00000 -0.00004 1.89841 A9 1.85674 0.00000 0.00003 -0.00004 -0.00001 1.85673 A10 1.92646 0.00000 0.00002 -0.00004 -0.00001 1.92645 A11 1.90947 0.00000 0.00000 0.00001 0.00002 1.90949 A12 1.85853 0.00000 -0.00001 0.00007 0.00005 1.85859 A13 1.92986 -0.00001 0.00003 -0.00008 -0.00005 1.92982 A14 1.94059 0.00000 0.00000 -0.00001 -0.00001 1.94058 A15 1.94083 0.00000 -0.00001 -0.00001 -0.00001 1.94081 A16 1.88028 0.00000 -0.00001 0.00003 0.00002 1.88030 A17 1.88629 0.00000 -0.00001 0.00004 0.00003 1.88632 A18 1.88374 0.00000 0.00000 0.00003 0.00003 1.88377 A19 1.94241 0.00000 0.00000 0.00000 0.00000 1.94240 A20 1.90999 0.00000 0.00001 -0.00002 -0.00001 1.90998 A21 1.93565 0.00000 0.00001 0.00000 0.00001 1.93566 A22 1.89129 0.00000 -0.00001 0.00001 0.00000 1.89129 A23 1.89221 0.00000 0.00000 0.00001 0.00001 1.89222 A24 1.89102 0.00000 -0.00001 0.00001 0.00000 1.89101 D1 3.04366 0.00000 -0.00001 0.00017 0.00017 3.04383 D2 -1.06899 0.00000 -0.00001 0.00013 0.00012 -1.06887 D3 0.92683 0.00000 -0.00002 0.00018 0.00016 0.92699 D4 0.87584 0.00000 -0.00005 0.00013 0.00009 0.87593 D5 3.04637 0.00000 -0.00005 0.00009 0.00004 3.04641 D6 -1.24099 0.00000 -0.00007 0.00014 0.00008 -1.24091 D7 -1.11092 0.00001 -0.00002 0.00019 0.00017 -1.11075 D8 1.05961 0.00000 -0.00003 0.00014 0.00012 1.05973 D9 3.05544 0.00000 -0.00004 0.00020 0.00016 3.05559 D10 3.12913 0.00000 0.00002 0.00032 0.00034 3.12948 D11 -1.06421 0.00000 0.00001 0.00032 0.00033 -1.06388 D12 1.02106 0.00000 0.00001 0.00031 0.00033 1.02139 D13 -0.98892 0.00000 0.00005 0.00031 0.00037 -0.98856 D14 1.10091 0.00000 0.00004 0.00031 0.00036 1.10127 D15 -3.09700 0.00000 0.00004 0.00031 0.00035 -3.09664 D16 0.98594 0.00000 0.00004 0.00031 0.00036 0.98630 D17 3.07578 0.00000 0.00004 0.00031 0.00035 3.07613 D18 -1.12213 0.00000 0.00004 0.00031 0.00035 -1.12179 D19 -3.09772 0.00000 -0.00005 -0.00005 -0.00010 -3.09782 D20 -1.00979 0.00000 -0.00004 -0.00007 -0.00011 -1.00989 D21 1.08982 0.00000 -0.00005 -0.00004 -0.00009 1.08973 D22 1.02974 0.00000 -0.00001 -0.00002 -0.00003 1.02971 D23 3.11767 0.00000 -0.00001 -0.00004 -0.00004 3.11763 D24 -1.06590 0.00000 -0.00002 -0.00001 -0.00003 -1.06593 D25 -1.00985 0.00000 -0.00002 -0.00009 -0.00010 -1.00995 D26 1.07809 0.00000 -0.00001 -0.00011 -0.00011 1.07797 D27 -3.10549 0.00000 -0.00002 -0.00008 -0.00010 -3.10559 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-8.474439D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5287 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5232 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8444 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1001 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0954 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0969 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0939 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0934 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0973 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.4252 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.0806 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.1254 -DE/DX = 0.0 ! ! A4 A(9,1,13) 110.3647 -DE/DX = 0.0 ! ! A5 A(9,1,14) 108.6179 -DE/DX = 0.0 ! ! A6 A(13,1,14) 103.7804 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.012 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.7729 -DE/DX = 0.0 ! ! A9 A(1,2,8) 106.3834 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.3782 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.4044 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.4861 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.573 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.1877 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.2012 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7323 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.0767 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.9303 -DE/DX = 0.0 ! ! A19 A(1,9,10) 111.2917 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.4343 -DE/DX = 0.0 ! ! A21 A(1,9,12) 110.9047 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.3632 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.4158 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.3472 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 174.389 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -61.2486 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 53.1036 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 50.182 -DE/DX = 0.0 ! ! D5 D(13,1,2,7) 174.5444 -DE/DX = 0.0 ! ! D6 D(13,1,2,8) -71.1034 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.651 -DE/DX = 0.0 ! ! D8 D(14,1,2,7) 60.7114 -DE/DX = 0.0 ! ! D9 D(14,1,2,8) 175.0636 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 179.2862 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -60.9748 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 58.5025 -DE/DX = 0.0 ! ! D13 D(13,1,9,10) -56.6612 -DE/DX = 0.0 ! ! D14 D(13,1,9,11) 63.0778 -DE/DX = 0.0 ! ! D15 D(13,1,9,12) -177.4449 -DE/DX = 0.0 ! ! D16 D(14,1,9,10) 56.4902 -DE/DX = 0.0 ! ! D17 D(14,1,9,11) 176.2292 -DE/DX = 0.0 ! ! D18 D(14,1,9,12) -64.2935 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -177.4863 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -57.8565 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) 62.4423 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) 58.9996 -DE/DX = 0.0 ! ! D23 D(7,2,3,5) 178.6294 -DE/DX = 0.0 ! ! D24 D(7,2,3,6) -61.0718 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -57.86 -DE/DX = 0.0 ! ! D26 D(8,2,3,5) 61.7698 -DE/DX = 0.0 ! ! D27 D(8,2,3,6) -177.9315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041319 0.026090 0.000662 2 6 0 0.047208 0.049131 1.526631 3 6 0 1.465977 -0.033041 2.093660 4 1 0 1.442189 -0.055875 3.188534 5 1 0 1.977649 -0.940994 1.751607 6 1 0 2.065851 0.828141 1.785058 7 1 0 -0.460508 0.949008 1.896282 8 1 0 -0.539707 -0.809697 1.884490 9 6 0 -1.470977 -0.027165 -0.522237 10 1 0 -1.494074 -0.029664 -1.615379 11 1 0 -1.956820 -0.943549 -0.164107 12 1 0 -2.049483 0.831438 -0.166015 13 1 0 0.540861 -0.810616 -0.396791 14 17 0 0.788993 1.513845 -0.705727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528708 0.000000 3 C 2.579937 1.530091 0.000000 4 H 3.517107 2.172307 1.095370 0.000000 5 H 2.842057 2.181184 1.096899 1.770568 0.000000 6 H 2.875330 2.179119 1.093947 1.772056 1.771648 7 H 2.149621 1.097359 2.171341 2.509973 3.088309 8 H 2.120315 1.100054 2.160952 2.489315 2.524277 9 C 1.523214 2.551190 3.933020 4.717752 4.230659 10 H 2.173751 3.500569 4.745406 5.630267 4.921379 11 H 2.153251 2.803593 4.200247 4.856071 4.376072 12 H 2.170043 2.805917 4.267542 4.922611 4.799644 13 H 1.094065 2.163887 2.768178 3.773139 2.587851 14 Cl 1.844402 2.771110 3.269209 4.249229 3.671188 6 7 8 9 10 6 H 0.000000 7 H 2.531694 0.000000 8 H 3.079178 1.760527 0.000000 9 C 4.308633 2.796997 2.696657 0.000000 10 H 4.997186 3.789171 3.710573 1.093389 0.000000 11 H 4.808328 3.172683 2.494569 1.097297 1.776376 12 H 4.554413 2.606095 3.029409 1.094880 1.775002 13 H 3.125954 3.058954 2.524256 2.162643 2.497158 14 Cl 2.881765 2.941215 3.724717 2.741504 2.902117 11 12 13 14 11 H 0.000000 12 H 1.777405 0.000000 13 H 2.512015 3.075626 0.000000 14 Cl 3.724463 2.968824 2.357993 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259515 0.450428 0.358135 2 6 0 1.086620 0.689063 -0.325914 3 6 0 2.213092 -0.246026 0.118885 4 1 0 3.151405 0.016402 -0.381651 5 1 0 2.381082 -0.177772 1.200693 6 1 0 1.980358 -1.287726 -0.120731 7 1 0 0.946245 0.628327 -1.412561 8 1 0 1.366771 1.729657 -0.105012 9 6 0 -1.316913 1.483526 -0.009014 10 1 0 -2.267411 1.272928 0.488682 11 1 0 -0.977384 2.479701 0.301495 12 1 0 -1.488698 1.499463 -1.090216 13 1 0 -0.127421 0.409981 1.443444 14 17 0 -0.900273 -1.225465 -0.069217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5250906 3.0618820 1.9747462 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52191 -10.25109 -10.19654 -10.19033 -10.17864 Alpha occ. eigenvalues -- -9.43841 -7.20198 -7.19274 -7.19268 -0.85562 Alpha occ. eigenvalues -- -0.76851 -0.73187 -0.64141 -0.57970 -0.47841 Alpha occ. eigenvalues -- -0.44709 -0.43984 -0.42402 -0.38702 -0.36904 Alpha occ. eigenvalues -- -0.35599 -0.34907 -0.34269 -0.28813 -0.28738 Alpha virt. eigenvalues -- 0.02671 0.08658 0.11822 0.12314 0.15324 Alpha virt. eigenvalues -- 0.16012 0.16866 0.17546 0.17800 0.19235 Alpha virt. eigenvalues -- 0.22190 0.23363 0.24568 0.40211 0.44189 Alpha virt. eigenvalues -- 0.46250 0.48134 0.49087 0.50646 0.54735 Alpha virt. eigenvalues -- 0.56992 0.58851 0.61930 0.62758 0.64908 Alpha virt. eigenvalues -- 0.71907 0.73456 0.77771 0.82553 0.85194 Alpha virt. eigenvalues -- 0.88064 0.89123 0.89500 0.89744 0.90826 Alpha virt. eigenvalues -- 0.91980 0.92946 0.95815 0.96801 0.98003 Alpha virt. eigenvalues -- 0.99013 1.04419 1.09504 1.14463 1.37318 Alpha virt. eigenvalues -- 1.41933 1.44864 1.52069 1.61493 1.66609 Alpha virt. eigenvalues -- 1.82434 1.86567 1.89263 1.92503 1.96191 Alpha virt. eigenvalues -- 1.99932 2.05809 2.14024 2.20333 2.24893 Alpha virt. eigenvalues -- 2.28524 2.35693 2.37734 2.38633 2.53656 Alpha virt. eigenvalues -- 2.66534 2.72039 4.09330 4.22133 4.28285 Alpha virt. eigenvalues -- 4.36368 4.49589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077130 0.361274 -0.043185 0.004420 -0.005029 -0.005990 2 C 0.361274 5.019080 0.375994 -0.028166 -0.036246 -0.032374 3 C -0.043185 0.375994 5.065010 0.372722 0.377357 0.380690 4 H 0.004420 -0.028166 0.372722 0.569285 -0.030901 -0.028438 5 H -0.005029 -0.036246 0.377357 -0.030901 0.575188 -0.029773 6 H -0.005990 -0.032374 0.380690 -0.028438 -0.029773 0.533006 7 H -0.040980 0.375502 -0.035939 -0.002792 0.004913 -0.003787 8 H -0.036552 0.364015 -0.038089 -0.003130 -0.003716 0.004761 9 C 0.355902 -0.044556 0.004261 -0.000126 0.000046 0.000094 10 H -0.028806 0.004485 -0.000143 0.000002 0.000000 0.000003 11 H -0.028029 -0.003248 -0.000052 -0.000006 0.000002 -0.000006 12 H -0.035615 -0.005287 0.000020 0.000001 0.000007 0.000004 13 H 0.371955 -0.046513 -0.003864 -0.000048 0.005239 -0.000101 14 Cl 0.240164 -0.061045 -0.007148 0.000010 -0.000060 0.009229 7 8 9 10 11 12 1 C -0.040980 -0.036552 0.355902 -0.028806 -0.028029 -0.035615 2 C 0.375502 0.364015 -0.044556 0.004485 -0.003248 -0.005287 3 C -0.035939 -0.038089 0.004261 -0.000143 -0.000052 0.000020 4 H -0.002792 -0.003130 -0.000126 0.000002 -0.000006 0.000001 5 H 0.004913 -0.003716 0.000046 0.000000 0.000002 0.000007 6 H -0.003787 0.004761 0.000094 0.000003 -0.000006 0.000004 7 H 0.576826 -0.034182 -0.003929 -0.000087 -0.000030 0.004674 8 H -0.034182 0.600516 -0.003640 -0.000023 0.003453 -0.000105 9 C -0.003929 -0.003640 5.123393 0.374862 0.358258 0.377622 10 H -0.000087 -0.000023 0.374862 0.540732 -0.028044 -0.027992 11 H -0.000030 0.003453 0.358258 -0.028044 0.570344 -0.028207 12 H 0.004674 -0.000105 0.377622 -0.027992 -0.028207 0.544369 13 H 0.005937 -0.002119 -0.043542 -0.003368 -0.001970 0.005168 14 Cl -0.001153 0.005436 -0.064311 -0.000385 0.005320 -0.000409 13 14 1 C 0.371955 0.240164 2 C -0.046513 -0.061045 3 C -0.003864 -0.007148 4 H -0.000048 0.000010 5 H 0.005239 -0.000060 6 H -0.000101 0.009229 7 H 0.005937 -0.001153 8 H -0.002119 0.005436 9 C -0.043542 -0.064311 10 H -0.003368 -0.000385 11 H -0.001970 0.005320 12 H 0.005168 -0.000409 13 H 0.584128 -0.051704 14 Cl -0.051704 17.043273 Mulliken charges: 1 1 C -0.186659 2 C -0.242915 3 C -0.447634 4 H 0.147167 5 H 0.142975 6 H 0.172682 7 H 0.155028 8 H 0.143376 9 C -0.434332 10 H 0.168765 11 H 0.152216 12 H 0.165749 13 H 0.180800 14 Cl -0.117218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005859 2 C 0.055489 3 C 0.015190 9 C 0.052398 14 Cl -0.117218 Electronic spatial extent (au): = 655.6942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8877 Y= 2.1171 Z= 0.3748 Tot= 2.3260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6684 YY= -40.1430 ZZ= -38.9643 XY= -1.3931 XZ= -0.3162 YZ= 0.3265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0765 YY= -0.5511 ZZ= 0.6276 XY= -1.3931 XZ= -0.3162 YZ= 0.3265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5042 YYY= -2.9233 ZZZ= 0.4932 XYY= -0.8967 XXY= 0.6170 XXZ= -0.3739 XZZ= -0.8704 YZZ= -0.2781 YYZ= -0.4193 XYZ= -0.2157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -480.8612 YYYY= -305.5277 ZZZZ= -77.5618 XXXY= 3.4710 XXXZ= -4.8137 YYYX= 7.0987 YYYZ= 4.6303 ZZZX= 1.3436 ZZZY= -0.5396 XXYY= -133.4695 XXZZ= -93.4504 YYZZ= -67.4992 XXYZ= 0.8409 YYXZ= 0.9401 ZZXY= 0.4398 N-N= 2.321395756489D+02 E-N=-1.922443065583D+03 KE= 6.150167059620D+02 B after Tr= 0.022220 -0.041772 0.057907 Rot= 0.999964 -0.002288 0.006397 0.005033 Ang= -0.97 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 H,9,B9,1,A8,2,D7,0 H,9,B10,1,A9,2,D8,0 H,9,B11,1,A10,2,D9,0 H,1,B12,2,A11,3,D10,0 Cl,1,B13,2,A12,3,D11,0 Variables: B1=1.52870778 B2=1.53009074 B3=1.09537031 B4=1.09689904 B5=1.09394667 B6=1.09735937 B7=1.10005383 B8=1.52321412 B9=1.09338874 B10=1.09729685 B11=1.09487956 B12=1.09406539 B13=1.84440247 A1=115.01203746 A2=110.5729935 A3=111.18769808 A4=111.20115734 A5=108.77289902 A6=106.383387 A7=113.42523786 A8=111.2916561 A9=109.43430673 A10=110.90469283 A11=110.08057511 A12=110.12544947 D1=-177.48628563 D2=-57.85651393 D3=62.4422542 D4=124.36242853 D5=-121.28536042 D6=174.38898834 D7=179.28620825 D8=-60.97479438 D9=58.50252305 D10=50.18198652 D11=-63.65101398 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C4H9Cl1\BESSELMAN\10-Sep-201 8\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H9Cl R-2-chlorobu tane\\0,1\C,-0.0401494782,0.0221137777,0.0062470452\C,0.0483784509,0.0 451550366,1.5322153834\C,1.4671468027,-0.037016726,2.0992443336\H,1.44 33593859,-0.0598506152,3.1941182496\H,1.9788190339,-0.9449697411,1.757 1912034\H,2.0670214318,0.8241655624,1.790642944\H,-0.4593383998,0.9450 324097,1.9018664208\H,-0.538536722,-0.8136731558,1.8900744836\C,-1.469 8072747,-0.0311405371,-0.5166523888\H,-1.4929036319,-0.0336401913,-1.6 097943049\H,-1.9556499727,-0.9475246245,-0.1585218991\H,-2.0483127422, 0.8274622577,-0.1604306687\H,0.5420305057,-0.814591994,-0.3912060918\C l,0.7901633092,1.5098687668,-0.7001425417\\Version=EM64L-G09RevD.01\St ate=1-A\HF=-618.057082\RMSD=3.328e-09\RMSF=1.086e-05\Dipole=-0.4287983 ,-0.6981553,0.407635\Quadrupole=0.273428,-0.0780872,-0.1953408,-0.1056 347,0.612033,0.9674841\PG=C01 [X(C4H9Cl1)]\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 4 minutes 10.2 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Sep 10 15:44:03 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/286782/Gau-26666.chk" ----------------------- C4H9Cl R-2-chlorobutane ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0413194546,0.0260896682,0.0006623665 C,0,0.0472084745,0.0491309271,1.5266307047 C,0,1.4659768263,-0.0330408355,2.0936596549 H,0,1.4421894095,-0.0558747247,3.1885335709 H,0,1.9776490575,-0.9409938506,1.7516065247 H,0,2.0658514554,0.828141453,1.7850582653 H,0,-0.4605083762,0.9490083002,1.8962817421 H,0,-0.5397066984,-0.8096972653,1.8844898049 C,0,-1.4709772511,-0.0271646466,-0.5222370675 H,0,-1.4940736083,-0.0296643008,-1.6153789837 H,0,-1.9568199491,-0.943548734,-0.1641065778 H,0,-2.0494827186,0.8314381482,-0.1660153474 H,0,0.5408605292,-0.8106161035,-0.3967907705 Cl,0,0.7889933327,1.5138446573,-0.7057272204 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5287 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5232 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.8444 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5301 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0974 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.1001 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0954 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0969 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0934 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0973 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 113.4252 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 110.0806 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.1254 calculate D2E/DX2 analytically ! ! A4 A(9,1,13) 110.3647 calculate D2E/DX2 analytically ! ! A5 A(9,1,14) 108.6179 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 103.7804 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.012 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 108.7729 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 106.3834 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 110.3782 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.4044 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 106.4861 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.573 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.1877 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.2012 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.7323 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 108.0767 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.9303 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 111.2917 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 109.4343 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 110.9047 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.3632 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.4158 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.3472 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 174.389 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -61.2486 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 53.1036 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) 50.182 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,7) 174.5444 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,8) -71.1034 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -63.651 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,7) 60.7114 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,8) 175.0636 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 179.2862 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -60.9748 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 58.5025 calculate D2E/DX2 analytically ! ! D13 D(13,1,9,10) -56.6612 calculate D2E/DX2 analytically ! ! D14 D(13,1,9,11) 63.0778 calculate D2E/DX2 analytically ! ! D15 D(13,1,9,12) -177.4449 calculate D2E/DX2 analytically ! ! D16 D(14,1,9,10) 56.4902 calculate D2E/DX2 analytically ! ! D17 D(14,1,9,11) 176.2292 calculate D2E/DX2 analytically ! ! D18 D(14,1,9,12) -64.2935 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -177.4863 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -57.8565 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,6) 62.4423 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,4) 58.9996 calculate D2E/DX2 analytically ! ! D23 D(7,2,3,5) 178.6294 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,6) -61.0718 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -57.86 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,5) 61.7698 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,6) -177.9315 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 -0.041319 0.026090 0.000662 2 6 0 0.047208 0.049131 1.526631 3 6 0 1.465977 -0.033041 2.093660 4 1 0 1.442189 -0.055875 3.188534 5 1 0 1.977649 -0.940994 1.751607 6 1 0 2.065851 0.828141 1.785058 7 1 0 -0.460508 0.949008 1.896282 8 1 0 -0.539707 -0.809697 1.884490 9 6 0 -1.470977 -0.027165 -0.522237 10 1 0 -1.494074 -0.029664 -1.615379 11 1 0 -1.956820 -0.943549 -0.164107 12 1 0 -2.049483 0.831438 -0.166015 13 1 0 0.540861 -0.810616 -0.396791 14 17 0 0.788993 1.513845 -0.705727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528708 0.000000 3 C 2.579937 1.530091 0.000000 4 H 3.517107 2.172307 1.095370 0.000000 5 H 2.842057 2.181184 1.096899 1.770568 0.000000 6 H 2.875330 2.179119 1.093947 1.772056 1.771648 7 H 2.149621 1.097359 2.171341 2.509973 3.088309 8 H 2.120315 1.100054 2.160952 2.489315 2.524277 9 C 1.523214 2.551190 3.933020 4.717752 4.230659 10 H 2.173751 3.500569 4.745406 5.630267 4.921379 11 H 2.153251 2.803593 4.200247 4.856071 4.376072 12 H 2.170043 2.805917 4.267542 4.922611 4.799644 13 H 1.094065 2.163887 2.768178 3.773139 2.587851 14 Cl 1.844402 2.771110 3.269209 4.249229 3.671188 6 7 8 9 10 6 H 0.000000 7 H 2.531694 0.000000 8 H 3.079178 1.760527 0.000000 9 C 4.308633 2.796997 2.696657 0.000000 10 H 4.997186 3.789171 3.710573 1.093389 0.000000 11 H 4.808328 3.172683 2.494569 1.097297 1.776376 12 H 4.554413 2.606095 3.029409 1.094880 1.775002 13 H 3.125954 3.058954 2.524256 2.162643 2.497158 14 Cl 2.881765 2.941215 3.724717 2.741504 2.902117 11 12 13 14 11 H 0.000000 12 H 1.777405 0.000000 13 H 2.512015 3.075626 0.000000 14 Cl 3.724463 2.968824 2.357993 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259515 0.450428 0.358135 2 6 0 1.086620 0.689063 -0.325914 3 6 0 2.213092 -0.246026 0.118885 4 1 0 3.151405 0.016402 -0.381651 5 1 0 2.381082 -0.177772 1.200693 6 1 0 1.980358 -1.287726 -0.120731 7 1 0 0.946245 0.628327 -1.412561 8 1 0 1.366771 1.729657 -0.105012 9 6 0 -1.316913 1.483526 -0.009014 10 1 0 -2.267411 1.272928 0.488682 11 1 0 -0.977384 2.479701 0.301495 12 1 0 -1.488698 1.499463 -1.090216 13 1 0 -0.127421 0.409981 1.443444 14 17 0 -0.900273 -1.225465 -0.069217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5250906 3.0618820 1.9747462 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.1395756489 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.58D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/286782/Gau-26666.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=12265806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.057081979 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 97 NBasis= 97 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 97 NOA= 25 NOB= 25 NVA= 72 NVB= 72 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12219740. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.00D-15 2.22D-09 XBig12= 4.02D+01 2.47D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.00D-15 2.22D-09 XBig12= 2.37D+00 3.77D-01. 42 vectors produced by pass 2 Test12= 4.00D-15 2.22D-09 XBig12= 4.16D-02 2.02D-02. 42 vectors produced by pass 3 Test12= 4.00D-15 2.22D-09 XBig12= 5.93D-05 1.09D-03. 42 vectors produced by pass 4 Test12= 4.00D-15 2.22D-09 XBig12= 4.45D-08 3.40D-05. 13 vectors produced by pass 5 Test12= 4.00D-15 2.22D-09 XBig12= 3.99D-11 9.25D-07. 3 vectors produced by pass 6 Test12= 4.00D-15 2.22D-09 XBig12= 2.48D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 226 with 45 vectors. Isotropic polarizability for W= 0.000000 53.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52191 -10.25109 -10.19654 -10.19033 -10.17864 Alpha occ. eigenvalues -- -9.43841 -7.20198 -7.19274 -7.19268 -0.85562 Alpha occ. eigenvalues -- -0.76851 -0.73187 -0.64141 -0.57970 -0.47841 Alpha occ. eigenvalues -- -0.44709 -0.43984 -0.42402 -0.38702 -0.36904 Alpha occ. eigenvalues -- -0.35599 -0.34907 -0.34269 -0.28813 -0.28738 Alpha virt. eigenvalues -- 0.02671 0.08658 0.11822 0.12314 0.15324 Alpha virt. eigenvalues -- 0.16012 0.16866 0.17546 0.17800 0.19235 Alpha virt. eigenvalues -- 0.22190 0.23363 0.24568 0.40211 0.44189 Alpha virt. eigenvalues -- 0.46250 0.48134 0.49087 0.50646 0.54735 Alpha virt. eigenvalues -- 0.56992 0.58851 0.61930 0.62758 0.64908 Alpha virt. eigenvalues -- 0.71907 0.73456 0.77771 0.82553 0.85194 Alpha virt. eigenvalues -- 0.88064 0.89123 0.89500 0.89744 0.90826 Alpha virt. eigenvalues -- 0.91980 0.92946 0.95815 0.96801 0.98003 Alpha virt. eigenvalues -- 0.99013 1.04419 1.09504 1.14463 1.37318 Alpha virt. eigenvalues -- 1.41933 1.44864 1.52069 1.61493 1.66609 Alpha virt. eigenvalues -- 1.82434 1.86567 1.89263 1.92503 1.96191 Alpha virt. eigenvalues -- 1.99932 2.05809 2.14024 2.20333 2.24893 Alpha virt. eigenvalues -- 2.28524 2.35693 2.37734 2.38633 2.53656 Alpha virt. eigenvalues -- 2.66534 2.72039 4.09330 4.22133 4.28285 Alpha virt. eigenvalues -- 4.36368 4.49589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077130 0.361274 -0.043185 0.004420 -0.005029 -0.005990 2 C 0.361274 5.019080 0.375994 -0.028166 -0.036246 -0.032374 3 C -0.043185 0.375994 5.065010 0.372722 0.377357 0.380690 4 H 0.004420 -0.028166 0.372722 0.569285 -0.030901 -0.028438 5 H -0.005029 -0.036246 0.377357 -0.030901 0.575188 -0.029773 6 H -0.005990 -0.032374 0.380690 -0.028438 -0.029773 0.533006 7 H -0.040980 0.375502 -0.035939 -0.002792 0.004913 -0.003787 8 H -0.036552 0.364015 -0.038089 -0.003130 -0.003716 0.004761 9 C 0.355902 -0.044556 0.004261 -0.000126 0.000046 0.000094 10 H -0.028806 0.004485 -0.000143 0.000002 0.000000 0.000003 11 H -0.028029 -0.003248 -0.000052 -0.000006 0.000002 -0.000006 12 H -0.035615 -0.005287 0.000020 0.000001 0.000007 0.000004 13 H 0.371955 -0.046513 -0.003864 -0.000048 0.005239 -0.000101 14 Cl 0.240164 -0.061045 -0.007148 0.000010 -0.000060 0.009229 7 8 9 10 11 12 1 C -0.040980 -0.036552 0.355902 -0.028806 -0.028029 -0.035615 2 C 0.375502 0.364015 -0.044556 0.004485 -0.003248 -0.005287 3 C -0.035939 -0.038089 0.004261 -0.000143 -0.000052 0.000020 4 H -0.002792 -0.003130 -0.000126 0.000002 -0.000006 0.000001 5 H 0.004913 -0.003716 0.000046 0.000000 0.000002 0.000007 6 H -0.003787 0.004761 0.000094 0.000003 -0.000006 0.000004 7 H 0.576826 -0.034182 -0.003929 -0.000087 -0.000030 0.004674 8 H -0.034182 0.600516 -0.003640 -0.000023 0.003453 -0.000105 9 C -0.003929 -0.003640 5.123392 0.374862 0.358258 0.377622 10 H -0.000087 -0.000023 0.374862 0.540732 -0.028044 -0.027992 11 H -0.000030 0.003453 0.358258 -0.028044 0.570344 -0.028207 12 H 0.004674 -0.000105 0.377622 -0.027992 -0.028207 0.544369 13 H 0.005937 -0.002119 -0.043542 -0.003368 -0.001970 0.005168 14 Cl -0.001153 0.005436 -0.064311 -0.000385 0.005320 -0.000409 13 14 1 C 0.371955 0.240164 2 C -0.046513 -0.061045 3 C -0.003864 -0.007148 4 H -0.000048 0.000010 5 H 0.005239 -0.000060 6 H -0.000101 0.009229 7 H 0.005937 -0.001153 8 H -0.002119 0.005436 9 C -0.043542 -0.064311 10 H -0.003368 -0.000385 11 H -0.001970 0.005320 12 H 0.005168 -0.000409 13 H 0.584128 -0.051704 14 Cl -0.051704 17.043273 Mulliken charges: 1 1 C -0.186659 2 C -0.242915 3 C -0.447634 4 H 0.147167 5 H 0.142975 6 H 0.172682 7 H 0.155028 8 H 0.143376 9 C -0.434332 10 H 0.168765 11 H 0.152216 12 H 0.165749 13 H 0.180800 14 Cl -0.117218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005859 2 C 0.055489 3 C 0.015190 9 C 0.052398 14 Cl -0.117218 APT charges: 1 1 C 0.473859 2 C 0.064057 3 C 0.069304 4 H -0.028651 5 H -0.026695 6 H 0.006530 7 H -0.028695 8 H -0.047202 9 C 0.011057 10 H -0.005650 11 H -0.017072 12 H 0.001010 13 H -0.066655 14 Cl -0.405196 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.407204 2 C -0.011840 3 C 0.020488 9 C -0.010655 14 Cl -0.405196 Electronic spatial extent (au): = 655.6942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8877 Y= 2.1171 Z= 0.3748 Tot= 2.3260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6684 YY= -40.1430 ZZ= -38.9643 XY= -1.3931 XZ= -0.3162 YZ= 0.3265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0765 YY= -0.5511 ZZ= 0.6276 XY= -1.3931 XZ= -0.3162 YZ= 0.3265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5042 YYY= -2.9233 ZZZ= 0.4932 XYY= -0.8967 XXY= 0.6170 XXZ= -0.3739 XZZ= -0.8704 YZZ= -0.2781 YYZ= -0.4193 XYZ= -0.2157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -480.8612 YYYY= -305.5278 ZZZZ= -77.5618 XXXY= 3.4710 XXXZ= -4.8137 YYYX= 7.0988 YYYZ= 4.6303 ZZZX= 1.3436 ZZZY= -0.5396 XXYY= -133.4695 XXZZ= -93.4504 YYZZ= -67.4992 XXYZ= 0.8409 YYXZ= 0.9401 ZZXY= 0.4398 N-N= 2.321395756489D+02 E-N=-1.922443064465D+03 KE= 6.150167054918D+02 Exact polarizability: 55.846 2.389 58.842 0.321 1.436 44.394 Approx polarizability: 67.864 7.828 83.166 1.117 4.082 63.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.1252 -4.8454 -0.0030 -0.0006 0.0032 14.6615 Low frequencies --- 114.9027 215.9060 233.4031 Diagonal vibrational polarizability: 2.4722045 4.7190645 0.6330755 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 -- 114.8779 215.9053 233.4004 Red. masses -- 1.8498 1.9419 1.3360 Frc consts -- 0.0144 0.0533 0.0429 IR Inten -- 0.2215 1.2692 0.0736 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.02 0.02 -0.06 0.00 -0.02 -0.02 0.05 2 6 -0.01 -0.08 -0.11 0.02 0.00 0.03 0.00 0.02 0.10 3 6 0.07 0.12 0.11 0.14 0.11 -0.03 0.06 0.02 -0.07 4 1 0.01 -0.03 -0.09 0.19 0.52 0.27 -0.10 -0.16 -0.45 5 1 0.18 0.52 0.06 -0.12 -0.23 0.03 0.43 0.23 -0.14 6 1 0.08 0.02 0.51 0.45 0.14 -0.45 -0.11 -0.01 0.22 7 1 -0.03 -0.35 -0.09 0.05 0.06 0.02 -0.03 0.12 0.09 8 1 -0.08 -0.01 -0.36 -0.07 0.01 0.09 -0.01 0.01 0.17 9 6 0.04 0.01 0.09 0.07 -0.01 -0.04 0.03 -0.01 -0.07 10 1 0.06 0.00 0.13 0.03 0.01 -0.11 -0.10 -0.12 -0.37 11 1 0.08 -0.02 0.15 0.09 -0.03 0.01 -0.10 -0.04 0.17 12 1 -0.01 0.09 0.10 0.15 0.02 -0.05 0.34 0.14 -0.11 13 1 0.10 -0.08 -0.03 -0.01 -0.06 0.00 -0.10 -0.02 0.06 14 17 -0.06 -0.01 -0.04 -0.11 -0.03 0.02 -0.03 -0.01 0.00 4 5 6 A A A Frequencies -- 252.8630 325.5049 387.6380 Red. masses -- 1.1867 2.6730 2.5931 Frc consts -- 0.0447 0.1669 0.2296 IR Inten -- 0.1965 1.5493 3.1293 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.09 -0.02 0.02 -0.07 -0.02 0.18 2 6 0.02 0.02 0.06 -0.11 0.01 0.03 -0.14 -0.19 0.04 3 6 0.05 0.01 -0.01 -0.08 0.05 -0.02 0.05 -0.01 -0.04 4 1 -0.02 -0.06 -0.18 -0.11 0.08 -0.06 -0.03 0.29 -0.03 5 1 0.21 0.09 -0.04 -0.04 0.07 -0.02 0.06 -0.09 -0.03 6 1 -0.02 0.00 0.10 -0.05 0.04 0.00 0.31 -0.05 -0.15 7 1 0.03 0.10 0.06 -0.14 0.02 0.03 -0.35 -0.49 0.08 8 1 0.01 0.01 0.14 -0.14 0.01 0.04 -0.10 -0.12 -0.32 9 6 -0.01 -0.05 -0.02 0.14 0.22 -0.01 -0.01 -0.02 -0.04 10 1 0.13 0.23 0.36 0.10 0.63 0.09 -0.08 0.08 -0.14 11 1 0.18 0.05 -0.53 0.54 0.12 -0.14 -0.02 0.02 -0.16 12 1 -0.35 -0.46 0.03 0.08 0.19 0.00 0.14 -0.20 -0.06 13 1 -0.02 -0.02 0.03 -0.13 -0.05 0.02 -0.13 0.03 0.19 14 17 -0.03 0.01 -0.02 0.05 -0.12 -0.01 0.06 0.10 -0.03 7 8 9 A A A Frequencies -- 460.1006 601.4057 805.1237 Red. masses -- 2.9580 3.4070 1.2226 Frc consts -- 0.3689 0.7260 0.4669 IR Inten -- 1.5379 29.6069 12.5516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.09 -0.11 0.12 0.27 0.22 0.04 0.06 0.04 2 6 0.06 -0.10 0.06 0.07 0.07 -0.02 -0.04 -0.08 -0.05 3 6 0.20 -0.08 0.00 0.01 -0.01 -0.01 -0.02 -0.02 -0.02 4 1 0.08 0.10 -0.14 0.07 -0.09 0.06 -0.01 0.18 0.10 5 1 0.36 -0.09 -0.03 -0.04 -0.13 0.01 -0.19 0.36 -0.02 6 1 0.34 -0.10 -0.02 -0.11 0.04 -0.10 0.34 -0.16 0.25 7 1 0.18 -0.09 0.04 -0.18 -0.31 0.04 -0.04 0.46 -0.08 8 1 0.11 -0.12 0.06 0.22 0.13 -0.46 0.13 -0.22 0.45 9 6 -0.20 0.18 0.02 -0.04 0.06 0.00 0.00 0.03 0.01 10 1 -0.11 0.09 0.17 -0.06 -0.07 -0.11 -0.01 -0.06 -0.05 11 1 -0.17 0.13 0.13 -0.34 0.23 -0.19 -0.14 0.10 -0.07 12 1 -0.40 0.34 0.05 0.12 -0.23 -0.03 0.06 -0.10 0.00 13 1 -0.22 0.12 -0.10 0.07 0.13 0.21 0.15 0.04 0.02 14 17 0.02 -0.04 0.01 -0.05 -0.13 -0.05 0.00 -0.01 -0.01 10 11 12 A A A Frequencies -- 853.9307 980.8816 1016.8821 Red. masses -- 2.0301 1.4037 1.3408 Frc consts -- 0.8722 0.7957 0.8169 IR Inten -- 8.6491 7.3691 8.9536 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.12 -0.11 -0.06 0.08 0.02 0.05 -0.06 0.01 2 6 -0.07 -0.09 0.12 -0.01 0.05 0.00 -0.05 -0.03 0.03 3 6 -0.11 0.04 0.02 0.05 -0.04 -0.03 0.07 0.03 -0.03 4 1 -0.35 0.35 -0.26 0.17 -0.09 0.17 0.27 -0.33 0.17 5 1 0.23 -0.08 -0.03 -0.18 0.16 -0.01 -0.22 -0.02 0.02 6 1 0.06 0.04 -0.14 0.10 -0.09 0.15 -0.24 0.07 0.05 7 1 0.05 -0.19 0.11 -0.31 0.07 0.04 -0.26 0.04 0.05 8 1 -0.04 -0.07 0.02 0.15 0.02 -0.08 -0.35 0.04 0.07 9 6 0.10 -0.03 -0.02 0.05 -0.11 -0.04 0.03 0.10 -0.05 10 1 0.32 -0.40 0.23 0.18 -0.05 0.22 0.21 -0.34 0.11 11 1 -0.11 0.00 0.12 0.30 -0.28 0.25 -0.36 0.21 0.00 12 1 -0.23 0.08 0.03 -0.19 0.27 0.01 -0.27 0.02 0.00 13 1 -0.01 0.18 -0.09 -0.39 0.29 0.07 -0.10 -0.06 0.02 14 17 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1041.1691 1108.1604 1136.2885 Red. masses -- 2.5920 1.4157 2.2412 Frc consts -- 1.6555 1.0243 1.7049 IR Inten -- 1.3160 3.8585 2.8683 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 0.07 0.06 0.03 0.07 0.20 -0.12 0.04 2 6 0.23 -0.10 0.08 -0.02 -0.10 -0.03 -0.07 0.12 0.02 3 6 -0.15 0.12 -0.12 0.02 0.07 0.02 -0.02 -0.10 0.04 4 1 -0.06 0.13 0.06 0.05 -0.18 -0.04 -0.14 0.22 -0.03 5 1 -0.38 0.35 -0.09 0.01 -0.18 0.03 0.17 0.05 0.01 6 1 -0.10 0.07 0.05 -0.30 0.17 -0.12 0.34 -0.19 0.07 7 1 0.06 -0.20 0.10 0.20 0.10 -0.07 -0.38 -0.01 0.07 8 1 0.48 -0.14 -0.07 -0.28 -0.09 0.26 -0.02 0.14 -0.15 9 6 -0.07 0.04 -0.06 -0.07 -0.04 -0.04 -0.10 0.04 -0.10 10 1 -0.02 0.06 0.07 -0.08 0.24 0.05 -0.06 0.20 0.06 11 1 0.01 -0.03 0.08 0.25 -0.19 0.13 0.10 -0.09 0.10 12 1 -0.24 0.24 -0.03 -0.06 0.26 -0.04 -0.28 0.41 -0.07 13 1 -0.28 -0.10 0.11 0.30 0.45 0.07 0.31 -0.10 0.03 14 17 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 1190.5772 1280.1462 1336.6659 Red. masses -- 2.0243 1.2452 1.2370 Frc consts -- 1.6906 1.2023 1.3022 IR Inten -- 7.8822 17.4198 13.0387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.09 0.15 -0.04 -0.06 0.00 -0.04 0.08 0.06 2 6 0.04 0.05 -0.16 0.02 0.05 0.07 -0.03 0.01 0.02 3 6 -0.04 -0.01 0.08 -0.02 -0.05 -0.07 0.00 -0.02 -0.05 4 1 -0.20 0.13 -0.17 0.05 0.07 0.12 0.07 0.00 0.10 5 1 0.32 -0.16 0.03 -0.14 0.21 -0.06 -0.08 0.09 -0.04 6 1 0.12 0.00 -0.15 0.15 -0.14 0.16 0.05 -0.07 0.11 7 1 0.31 0.15 -0.20 0.32 -0.25 0.05 0.54 -0.15 -0.04 8 1 0.08 -0.01 0.06 -0.27 0.16 -0.09 -0.21 0.07 -0.02 9 6 0.07 0.05 -0.07 0.02 0.02 0.02 0.00 -0.02 -0.07 10 1 0.25 -0.29 0.16 0.00 -0.04 -0.04 0.13 -0.04 0.16 11 1 -0.25 0.09 0.14 -0.08 0.06 -0.01 0.05 -0.10 0.14 12 1 -0.32 0.06 0.00 0.03 -0.10 0.02 -0.09 0.11 -0.05 13 1 -0.16 0.22 0.18 0.31 0.66 0.00 0.26 -0.63 -0.01 14 17 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1344.4398 1414.5133 1440.0636 Red. masses -- 1.2012 1.4991 1.2504 Frc consts -- 1.2792 1.7673 1.5278 IR Inten -- 12.2783 0.2590 3.0119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.01 -0.12 0.04 0.00 -0.02 0.02 0.00 2 6 -0.07 0.01 0.04 0.16 -0.03 0.00 0.01 0.00 0.00 3 6 0.03 0.05 0.00 -0.02 -0.02 0.03 -0.02 0.02 -0.01 4 1 0.10 -0.14 0.04 -0.11 0.14 -0.05 0.07 -0.12 0.08 5 1 0.00 -0.13 0.02 0.04 0.14 0.01 0.10 -0.10 -0.02 6 1 -0.08 0.06 0.03 -0.06 0.03 -0.14 0.12 -0.03 0.06 7 1 -0.07 -0.03 0.04 -0.61 0.13 0.09 -0.01 -0.03 0.01 8 1 0.70 -0.18 -0.07 -0.36 0.10 0.02 0.00 -0.01 0.02 9 6 0.02 0.02 -0.03 0.02 -0.01 -0.02 0.09 -0.10 0.03 10 1 0.07 -0.12 0.03 0.06 -0.03 0.03 -0.16 0.46 -0.20 11 1 0.00 -0.01 0.06 0.00 -0.04 0.11 -0.50 0.19 -0.21 12 1 -0.08 -0.03 -0.01 -0.07 -0.05 -0.01 -0.32 0.43 0.09 13 1 0.59 0.06 -0.08 0.55 -0.11 -0.08 0.06 -0.04 -0.02 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1443.2929 1503.7240 1516.3312 Red. masses -- 1.2494 1.0739 1.0470 Frc consts -- 1.5334 1.4307 1.4184 IR Inten -- 5.2629 0.5365 6.0256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.02 0.00 -0.02 2 6 0.04 -0.01 0.00 0.00 -0.06 0.05 -0.01 0.02 -0.01 3 6 -0.11 0.08 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 4 1 0.20 -0.42 0.26 -0.05 0.03 -0.07 0.00 -0.04 -0.02 5 1 0.41 -0.33 -0.07 -0.08 -0.16 0.02 -0.02 0.00 0.00 6 1 0.52 -0.12 0.17 0.02 -0.03 0.16 0.02 0.00 -0.02 7 1 -0.11 0.01 0.02 0.14 0.62 -0.02 -0.05 -0.21 0.01 8 1 -0.11 0.02 0.03 -0.04 0.11 -0.62 0.03 -0.05 0.21 9 6 -0.03 0.02 0.00 0.01 0.01 -0.01 0.02 0.01 -0.04 10 1 0.04 -0.12 0.05 -0.05 0.13 -0.06 -0.02 0.45 0.10 11 1 0.14 -0.06 0.05 -0.06 -0.04 0.21 -0.29 -0.08 0.60 12 1 0.10 -0.11 -0.02 -0.11 -0.18 0.01 -0.03 -0.48 -0.02 13 1 -0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.08 0.01 -0.01 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1526.2430 1527.9616 1537.0985 Red. masses -- 1.0475 1.0414 1.0549 Frc consts -- 1.4377 1.4325 1.4685 IR Inten -- 0.6210 8.6700 5.7536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 2 6 0.01 0.00 0.01 -0.01 -0.02 0.00 0.03 0.01 -0.03 3 6 0.01 0.02 0.02 -0.02 -0.03 -0.02 0.02 0.02 -0.04 4 1 -0.11 -0.17 -0.31 0.17 0.27 0.47 -0.09 0.40 -0.02 5 1 -0.29 -0.10 0.06 0.46 0.15 -0.09 -0.07 -0.54 0.03 6 1 0.21 -0.03 0.00 -0.34 0.06 -0.02 -0.21 -0.09 0.65 7 1 -0.02 0.04 0.01 0.00 0.13 -0.02 -0.10 -0.11 0.00 8 1 0.00 0.02 -0.06 0.06 -0.02 -0.11 -0.04 -0.01 0.15 9 6 -0.03 -0.03 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 10 1 0.22 0.13 0.50 0.12 0.13 0.31 0.01 -0.02 0.02 11 1 -0.26 0.09 -0.10 -0.19 0.05 -0.01 0.01 0.00 -0.02 12 1 0.51 0.20 -0.09 0.31 0.07 -0.06 0.02 0.02 0.00 13 1 0.03 0.04 -0.01 -0.03 0.04 0.00 0.00 -0.01 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3029.3036 3052.6063 3053.2594 Red. masses -- 1.0645 1.0388 1.0392 Frc consts -- 5.7552 5.7032 5.7078 IR Inten -- 20.1492 31.3954 14.9718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.02 0.00 0.00 0.01 0.00 -0.01 0.01 3 6 0.01 0.00 0.00 -0.04 0.02 -0.03 -0.01 0.01 -0.01 4 1 -0.06 -0.02 0.03 0.42 0.12 -0.24 0.15 0.04 -0.08 5 1 0.00 0.00 -0.02 0.09 0.05 0.67 0.04 0.02 0.26 6 1 -0.01 -0.03 -0.01 -0.09 -0.37 -0.09 -0.04 -0.16 -0.04 7 1 -0.05 -0.04 -0.39 -0.01 0.00 -0.08 -0.01 -0.01 -0.11 8 1 0.23 0.85 0.19 -0.02 -0.05 -0.01 0.03 0.11 0.03 9 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.02 -0.05 0.01 10 1 0.05 0.01 -0.02 0.14 0.04 -0.07 -0.33 -0.09 0.18 11 1 -0.04 -0.12 -0.04 -0.09 -0.24 -0.08 0.22 0.62 0.20 12 1 0.01 0.00 0.07 0.03 0.00 0.19 -0.07 0.00 -0.45 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3074.9176 3098.7680 3116.4989 Red. masses -- 1.0943 1.0893 1.1010 Frc consts -- 6.0964 6.1627 6.3006 IR Inten -- 5.0185 8.7427 34.3678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.01 0.00 0.07 0.00 0.00 0.01 2 6 -0.02 -0.03 -0.07 0.01 0.01 0.02 0.00 0.00 0.02 3 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.04 0.00 0.08 4 1 0.13 0.04 -0.07 -0.13 -0.04 0.07 0.60 0.18 -0.31 5 1 -0.01 0.00 -0.06 0.01 0.01 0.11 -0.10 -0.05 -0.61 6 1 -0.04 -0.15 -0.03 0.02 0.09 0.02 -0.04 -0.14 -0.01 7 1 0.10 0.05 0.83 -0.03 -0.02 -0.24 -0.03 -0.01 -0.20 8 1 0.09 0.34 0.06 -0.03 -0.10 -0.02 -0.01 -0.05 -0.01 9 6 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 10 1 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.05 0.01 -0.03 11 1 0.00 0.00 0.00 0.05 0.14 0.04 0.04 0.13 0.04 12 1 0.00 0.00 0.00 0.04 0.00 0.28 0.02 0.00 0.16 13 1 -0.04 0.02 -0.33 -0.10 0.05 -0.87 -0.01 0.00 -0.08 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3123.1504 3138.6120 3146.3710 Red. masses -- 1.0978 1.1016 1.1031 Frc consts -- 6.3093 6.3934 6.4341 IR Inten -- 31.1121 24.2739 21.2957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.01 0.01 -0.01 -0.05 -0.08 -0.02 0.00 0.00 0.00 4 1 -0.13 -0.04 0.07 0.34 0.09 -0.19 0.01 0.00 -0.01 5 1 0.02 0.01 0.09 0.02 0.00 0.23 0.00 0.00 -0.02 6 1 -0.01 -0.04 -0.01 0.19 0.83 0.19 0.00 0.00 0.00 7 1 0.01 0.01 0.12 0.01 0.00 0.08 0.00 0.00 -0.03 8 1 0.02 0.06 0.01 0.02 0.10 0.02 0.00 -0.01 0.00 9 6 -0.05 -0.05 -0.04 0.00 0.00 0.00 -0.05 -0.02 0.07 10 1 0.35 0.07 -0.20 0.02 0.00 -0.01 0.70 0.16 -0.36 11 1 0.19 0.55 0.17 0.01 0.04 0.01 0.02 0.06 0.03 12 1 0.08 -0.02 0.57 0.00 0.00 0.03 -0.10 0.00 -0.55 13 1 0.03 -0.01 0.28 0.00 0.00 0.04 -0.02 0.01 -0.17 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 Molecular mass: 92.03928 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 398.829847 589.422184 913.910460 X 0.988189 -0.153239 0.000086 Y 0.153234 0.988147 -0.009235 Z 0.001330 0.009139 0.999957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21717 0.14695 0.09477 Rotational constants (GHZ): 4.52509 3.06188 1.97475 Zero-point vibrational energy 325555.8 (Joules/Mol) 77.80970 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 165.28 310.64 335.81 363.81 468.33 (Kelvin) 557.72 661.98 865.29 1158.39 1228.61 1411.27 1463.06 1498.01 1594.39 1634.86 1712.97 1841.84 1923.16 1934.35 2035.17 2071.93 2076.57 2163.52 2181.66 2195.92 2198.39 2211.54 4358.49 4392.01 4392.95 4424.12 4458.43 4483.94 4493.51 4515.76 4526.92 Zero-point correction= 0.123998 (Hartree/Particle) Thermal correction to Energy= 0.130574 Thermal correction to Enthalpy= 0.131518 Thermal correction to Gibbs Free Energy= 0.093719 Sum of electronic and zero-point Energies= -617.933084 Sum of electronic and thermal Energies= -617.926508 Sum of electronic and thermal Enthalpies= -617.925564 Sum of electronic and thermal Free Energies= -617.963363 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.936 22.835 79.554 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.471 Rotational 0.889 2.981 26.866 Vibrational 80.159 16.874 13.218 Vibration 1 0.608 1.937 3.185 Vibration 2 0.645 1.817 1.993 Vibration 3 0.654 1.790 1.853 Vibration 4 0.664 1.758 1.711 Vibration 5 0.710 1.624 1.282 Vibration 6 0.756 1.497 1.009 Vibration 7 0.818 1.339 0.766 Vibration 8 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.780097D-43 -43.107851 -99.259496 Total V=0 0.845251D+14 13.926986 32.068070 Vib (Bot) 0.135465D-55 -55.868172 -128.641219 Vib (Bot) 1 0.178098D+01 0.250658 0.577162 Vib (Bot) 2 0.917720D+00 -0.037290 -0.085863 Vib (Bot) 3 0.842602D+00 -0.074378 -0.171261 Vib (Bot) 4 0.770796D+00 -0.113061 -0.260332 Vib (Bot) 5 0.575599D+00 -0.239880 -0.552345 Vib (Bot) 6 0.463923D+00 -0.333554 -0.768038 Vib (Bot) 7 0.369645D+00 -0.432215 -0.995212 Vib (Bot) 8 0.247926D+00 -0.605679 -1.394627 Vib (V=0) 0.146780D+02 1.166666 2.686347 Vib (V=0) 1 0.234983D+01 0.371037 0.854344 Vib (V=0) 2 0.154509D+01 0.188953 0.435081 Vib (V=0) 3 0.147978D+01 0.170198 0.391896 Vib (V=0) 4 0.141876D+01 0.151910 0.349786 Vib (V=0) 5 0.126244D+01 0.101211 0.233046 Vib (V=0) 6 0.118207D+01 0.072644 0.167270 Vib (V=0) 7 0.112180D+01 0.049916 0.114936 Vib (V=0) 8 0.105809D+01 0.024524 0.056468 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.347068D+08 7.540415 17.362447 Rotational 0.165923D+06 5.219905 12.019276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004730 -0.000011918 0.000031553 2 6 -0.000026937 -0.000000471 -0.000026214 3 6 0.000037279 -0.000000036 0.000006188 4 1 -0.000004813 -0.000002928 -0.000002639 5 1 -0.000001985 0.000002329 -0.000001003 6 1 -0.000002964 -0.000002899 -0.000000208 7 1 0.000005423 -0.000005087 -0.000004590 8 1 -0.000000302 -0.000005469 -0.000005034 9 6 -0.000015584 0.000003404 -0.000006364 10 1 -0.000000505 0.000001535 0.000005836 11 1 -0.000000118 0.000002592 -0.000000876 12 1 -0.000001893 0.000000315 -0.000000015 13 1 0.000006902 0.000003151 0.000003073 14 17 0.000010229 0.000015482 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037279 RMS 0.000010860 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031371 RMS 0.000006507 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 --- 0.00213 0.00287 0.00402 0.03498 0.03577 Eigenvalues --- 0.04013 0.04618 0.04746 0.04764 0.04782 Eigenvalues --- 0.05424 0.07548 0.08715 0.10847 0.12709 Eigenvalues --- 0.12873 0.13772 0.14447 0.14555 0.16231 Eigenvalues --- 0.16843 0.18395 0.20857 0.23422 0.28517 Eigenvalues --- 0.30063 0.31936 0.32729 0.33646 0.33711 Eigenvalues --- 0.33831 0.34176 0.34298 0.34313 0.34962 Eigenvalues --- 0.35025 Angle between quadratic step and forces= 73.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017261 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88884 -0.00003 0.00000 -0.00012 -0.00012 2.88872 R2 2.87846 0.00002 0.00000 0.00004 0.00004 2.87850 R3 2.06748 0.00000 0.00000 0.00000 0.00000 2.06749 R4 3.48542 0.00002 0.00000 0.00013 0.00013 3.48555 R5 2.89145 0.00003 0.00000 0.00011 0.00011 2.89156 R6 2.07371 -0.00001 0.00000 -0.00002 -0.00002 2.07369 R7 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 R8 2.06995 0.00000 0.00000 -0.00001 -0.00001 2.06994 R9 2.07284 0.00000 0.00000 -0.00002 -0.00002 2.07282 R10 2.06726 0.00000 0.00000 -0.00002 -0.00002 2.06724 R11 2.06621 -0.00001 0.00000 -0.00002 -0.00002 2.06619 R12 2.07359 0.00000 0.00000 0.00000 0.00000 2.07359 R13 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A1 1.97964 0.00000 0.00000 0.00003 0.00003 1.97968 A2 1.92127 -0.00001 0.00000 -0.00002 -0.00002 1.92125 A3 1.92205 -0.00001 0.00000 -0.00003 -0.00003 1.92203 A4 1.92623 0.00001 0.00000 0.00007 0.00007 1.92630 A5 1.89574 0.00000 0.00000 -0.00001 -0.00001 1.89573 A6 1.81131 0.00000 0.00000 -0.00005 -0.00005 1.81126 A7 2.00734 0.00000 0.00000 0.00001 0.00001 2.00735 A8 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A9 1.85674 0.00000 0.00000 -0.00001 -0.00001 1.85673 A10 1.92646 0.00000 0.00000 -0.00004 -0.00004 1.92642 A11 1.90947 0.00000 0.00000 0.00001 0.00001 1.90947 A12 1.85853 0.00000 0.00000 0.00005 0.00005 1.85858 A13 1.92986 -0.00001 0.00000 -0.00007 -0.00007 1.92979 A14 1.94059 0.00000 0.00000 0.00000 0.00000 1.94059 A15 1.94083 0.00000 0.00000 -0.00002 -0.00002 1.94080 A16 1.88028 0.00000 0.00000 0.00003 0.00003 1.88031 A17 1.88629 0.00000 0.00000 0.00004 0.00004 1.88634 A18 1.88374 0.00000 0.00000 0.00003 0.00003 1.88377 A19 1.94241 0.00000 0.00000 -0.00001 -0.00001 1.94240 A20 1.90999 0.00000 0.00000 0.00000 0.00000 1.90999 A21 1.93565 0.00000 0.00000 0.00001 0.00001 1.93566 A22 1.89129 0.00000 0.00000 0.00000 0.00000 1.89130 A23 1.89221 0.00000 0.00000 0.00001 0.00001 1.89222 A24 1.89102 0.00000 0.00000 0.00000 0.00000 1.89101 D1 3.04366 0.00000 0.00000 0.00023 0.00023 3.04390 D2 -1.06899 0.00000 0.00000 0.00018 0.00018 -1.06881 D3 0.92683 0.00000 0.00000 0.00023 0.00023 0.92706 D4 0.87584 0.00000 0.00000 0.00013 0.00013 0.87598 D5 3.04637 0.00000 0.00000 0.00008 0.00008 3.04646 D6 -1.24099 0.00000 0.00000 0.00013 0.00013 -1.24086 D7 -1.11092 0.00001 0.00000 0.00022 0.00022 -1.11070 D8 1.05961 0.00000 0.00000 0.00017 0.00017 1.05979 D9 3.05544 0.00000 0.00000 0.00022 0.00022 3.05565 D10 3.12913 0.00000 0.00000 0.00028 0.00028 3.12941 D11 -1.06421 0.00000 0.00000 0.00027 0.00027 -1.06394 D12 1.02106 0.00000 0.00000 0.00027 0.00027 1.02133 D13 -0.98892 0.00000 0.00000 0.00033 0.00033 -0.98860 D14 1.10091 0.00000 0.00000 0.00032 0.00032 1.10124 D15 -3.09700 0.00000 0.00000 0.00032 0.00032 -3.09668 D16 0.98594 0.00000 0.00000 0.00030 0.00030 0.98624 D17 3.07578 0.00000 0.00000 0.00029 0.00029 3.07607 D18 -1.12213 0.00000 0.00000 0.00029 0.00029 -1.12185 D19 -3.09772 0.00000 0.00000 -0.00005 -0.00005 -3.09777 D20 -1.00979 0.00000 0.00000 -0.00006 -0.00006 -1.00985 D21 1.08982 0.00000 0.00000 -0.00004 -0.00004 1.08978 D22 1.02974 0.00000 0.00000 -0.00002 -0.00002 1.02972 D23 3.11767 0.00000 0.00000 -0.00003 -0.00003 3.11764 D24 -1.06590 0.00000 0.00000 -0.00001 -0.00001 -1.06592 D25 -1.00985 0.00000 0.00000 -0.00006 -0.00006 -1.00991 D26 1.07809 0.00000 0.00000 -0.00007 -0.00007 1.07802 D27 -3.10549 0.00000 0.00000 -0.00005 -0.00005 -3.10554 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-8.188600D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5287 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5232 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8444 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1001 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0954 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0969 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0939 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0934 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0973 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.4252 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.0806 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.1254 -DE/DX = 0.0 ! ! A4 A(9,1,13) 110.3647 -DE/DX = 0.0 ! ! A5 A(9,1,14) 108.6179 -DE/DX = 0.0 ! ! A6 A(13,1,14) 103.7804 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.012 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.7729 -DE/DX = 0.0 ! ! A9 A(1,2,8) 106.3834 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.3782 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.4044 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.4861 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.573 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.1877 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.2012 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7323 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.0767 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.9303 -DE/DX = 0.0 ! ! A19 A(1,9,10) 111.2917 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.4343 -DE/DX = 0.0 ! ! A21 A(1,9,12) 110.9047 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.3632 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.4158 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.3472 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 174.389 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -61.2486 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 53.1036 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 50.182 -DE/DX = 0.0 ! ! D5 D(13,1,2,7) 174.5444 -DE/DX = 0.0 ! ! D6 D(13,1,2,8) -71.1034 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.651 -DE/DX = 0.0 ! ! D8 D(14,1,2,7) 60.7114 -DE/DX = 0.0 ! ! D9 D(14,1,2,8) 175.0636 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 179.2862 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -60.9748 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 58.5025 -DE/DX = 0.0 ! ! D13 D(13,1,9,10) -56.6612 -DE/DX = 0.0 ! ! D14 D(13,1,9,11) 63.0778 -DE/DX = 0.0 ! ! D15 D(13,1,9,12) -177.4449 -DE/DX = 0.0 ! ! D16 D(14,1,9,10) 56.4902 -DE/DX = 0.0 ! ! D17 D(14,1,9,11) 176.2292 -DE/DX = 0.0 ! ! D18 D(14,1,9,12) -64.2935 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -177.4863 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -57.8565 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) 62.4423 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) 58.9996 -DE/DX = 0.0 ! ! D23 D(7,2,3,5) 178.6294 -DE/DX = 0.0 ! ! D24 D(7,2,3,6) -61.0718 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -57.86 -DE/DX = 0.0 ! ! D26 D(8,2,3,5) 61.7698 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Sep 10 15:44:19 2018.