Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379201/Gau-10755.inp" -scrdir="/scratch/webmo-13362/379201/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10756. 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 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=4GB -------------------------------------------- #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; --------------------------------- C4H7O2Cl (S)-3-chlorobutyric acid --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 O 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 Cl 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.5 B5 1.05 B6 1.275 B7 1.09 B8 1.09 B9 1.76 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 109.47122 A2 109.47122 A3 120. A4 120. A5 120. A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 D1 180. D2 163.61855 D3 180. D4 -16.38145 D5 -60. D6 60. D7 120. D8 -120. D9 180. D10 -60. D11 60. 9 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(1,12) 1.09 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.76 estimate D2E/DX2 ! ! R7 R(2,11) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.09 estimate D2E/DX2 ! ! R10 R(3,9) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.5 estimate D2E/DX2 ! ! R12 R(4,7) 1.275 estimate D2E/DX2 ! ! R13 R(5,6) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,12) 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(12,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,14) 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(1,2,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,2,11) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A20 A(3,4,7) 120.0 estimate D2E/DX2 ! ! A21 A(5,4,7) 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.0 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -60.0 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(13,1,2,10) 60.0 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,10) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 180.0 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -60.0 estimate D2E/DX2 ! ! D16 D(11,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(11,2,3,8) 60.0 estimate D2E/DX2 ! ! D18 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 163.6185 estimate D2E/DX2 ! ! D20 D(2,3,4,7) -16.3815 estimate D2E/DX2 ! ! D21 D(8,3,4,5) 43.6185 estimate D2E/DX2 ! ! D22 D(8,3,4,7) -136.3815 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -76.3815 estimate D2E/DX2 ! ! D24 D(9,3,4,7) 103.6185 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D26 D(7,4,5,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 71 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 6 0 1.451926 0.000000 3.593333 5 8 0 2.698230 -0.366369 4.343333 6 1 0 2.698230 -0.366369 5.393333 7 8 0 0.392567 0.311414 4.230833 8 1 0 1.965757 -0.889981 1.690000 9 1 0 1.965757 0.889981 1.690000 10 17 0 -0.829672 1.437034 2.126667 11 1 0 -0.513831 -0.889981 1.903333 12 1 0 -1.027662 0.000000 -0.363333 13 1 0 0.513831 0.889981 -0.363333 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 O 5.126326 3.908113 2.632793 1.500000 0.000000 6 H 6.041748 4.718352 3.583727 2.219797 1.050000 7 O 4.260404 2.737092 2.441460 1.275000 2.405852 8 H 2.740870 2.163046 1.090000 2.163046 2.801939 9 H 2.740870 2.163046 1.090000 2.163046 3.025741 10 Cl 2.697431 1.760000 2.697431 3.069506 4.540040 11 H 2.163046 1.090000 2.163046 2.740870 4.067567 12 H 1.090000 2.163046 3.462461 4.669429 6.014084 13 H 1.090000 2.163046 2.740870 4.162607 5.338794 14 H 1.090000 2.163046 2.740870 4.162607 5.215216 6 7 8 9 10 6 H 0.000000 7 O 2.669621 0.000000 8 H 3.811216 3.220886 0.000000 9 H 3.978644 3.043928 1.779963 0.000000 10 Cl 5.135121 2.681121 3.663345 2.881730 0.000000 11 H 4.771960 2.771672 2.488748 3.059760 2.358948 12 H 6.867001 4.818755 3.737486 3.737486 2.881730 13 H 6.284045 4.632042 3.080996 2.514809 2.881730 14 H 6.179400 4.750202 2.514809 3.080996 3.663345 11 12 13 14 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 H 2.488748 1.779963 1.779963 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 2.159702 1.337261 0.105473 2 6 0 0.962509 0.414351 0.399693 3 6 0 -0.302310 0.985760 -0.267635 4 6 0 -1.499503 0.062850 0.026585 5 8 0 -2.899065 0.559816 -0.183774 6 1 0 -3.715334 -0.069441 0.016830 7 8 0 -1.301058 -1.123669 0.448981 8 1 0 -0.504465 1.980708 0.128991 9 1 0 -0.148019 1.048479 -1.344835 10 17 0 1.288925 -1.192170 -0.240730 11 1 0 0.808218 0.351632 1.476893 12 1 0 3.054931 0.932823 0.577802 13 1 0 2.313993 1.399980 -0.971727 14 1 0 1.957547 2.332209 0.502098 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6980224 1.3917851 1.0724598 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 371.4283835107 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= 123 RedAO= T EigKep= 3.34D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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=30101346. 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) = -767.256371528 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52267 -19.18931 -19.14996 -10.34398 -10.25899 Alpha occ. eigenvalues -- -10.23188 -10.19602 -9.44028 -7.20434 -7.19454 Alpha occ. eigenvalues -- -7.19377 -1.04412 -0.97968 -0.87507 -0.77550 Alpha occ. eigenvalues -- -0.72855 -0.61908 -0.57909 -0.50300 -0.49876 Alpha occ. eigenvalues -- -0.45930 -0.44551 -0.43697 -0.39445 -0.38663 Alpha occ. eigenvalues -- -0.37872 -0.37335 -0.36862 -0.31102 -0.29835 Alpha occ. eigenvalues -- -0.29009 -0.25259 Alpha virt. eigenvalues -- -0.02467 0.03142 0.04579 0.08301 0.11908 Alpha virt. eigenvalues -- 0.13232 0.14261 0.16540 0.16754 0.18119 Alpha virt. eigenvalues -- 0.18582 0.20885 0.27265 0.32585 0.40264 Alpha virt. eigenvalues -- 0.44762 0.47069 0.49110 0.50236 0.52375 Alpha virt. eigenvalues -- 0.53378 0.55854 0.58799 0.59399 0.61511 Alpha virt. eigenvalues -- 0.62719 0.65249 0.69913 0.76042 0.76919 Alpha virt. eigenvalues -- 0.80661 0.82922 0.85563 0.85987 0.88210 Alpha virt. eigenvalues -- 0.88953 0.89517 0.90703 0.91592 0.93335 Alpha virt. eigenvalues -- 0.94698 0.96067 0.97113 1.02106 1.02981 Alpha virt. eigenvalues -- 1.05753 1.15850 1.17858 1.24789 1.25138 Alpha virt. eigenvalues -- 1.36610 1.40100 1.42532 1.46856 1.53857 Alpha virt. eigenvalues -- 1.59858 1.61976 1.71199 1.73570 1.74612 Alpha virt. eigenvalues -- 1.77599 1.83797 1.86174 1.89119 1.92316 Alpha virt. eigenvalues -- 1.94659 1.95641 1.98495 2.01978 2.05867 Alpha virt. eigenvalues -- 2.17611 2.21491 2.24437 2.29740 2.32357 Alpha virt. eigenvalues -- 2.36491 2.40094 2.51084 2.53742 2.56056 Alpha virt. eigenvalues -- 2.64578 2.78364 2.91524 2.96143 3.75169 Alpha virt. eigenvalues -- 3.94577 4.08762 4.21452 4.30601 4.37465 Alpha virt. eigenvalues -- 4.52225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.141577 0.347989 -0.047601 0.004549 -0.000016 0.000001 2 C 0.347989 5.093777 0.333567 -0.036911 0.001363 -0.000120 3 C -0.047601 0.333567 5.293147 0.317430 -0.058238 0.004287 4 C 0.004549 -0.036911 0.317430 4.442266 0.227104 -0.000382 5 O -0.000016 0.001363 -0.058238 0.227104 8.318978 0.205477 6 H 0.000001 -0.000120 0.004287 -0.000382 0.205477 0.374456 7 O 0.000604 -0.000294 -0.080459 0.507281 -0.062725 0.004619 8 H -0.002871 -0.029784 0.341675 -0.022008 0.002277 -0.000163 9 H -0.003758 -0.033816 0.356659 -0.021780 0.001030 -0.000102 10 Cl -0.068585 0.245509 -0.064882 -0.009914 -0.000160 0.000036 11 H -0.043039 0.375260 -0.049443 -0.001350 0.000052 -0.000003 12 H 0.377290 -0.030250 0.004683 -0.000105 0.000000 0.000000 13 H 0.376914 -0.035178 -0.006886 0.000023 0.000000 0.000000 14 H 0.355353 -0.028622 -0.003097 0.000090 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000604 -0.002871 -0.003758 -0.068585 -0.043039 0.377290 2 C -0.000294 -0.029784 -0.033816 0.245509 0.375260 -0.030250 3 C -0.080459 0.341675 0.356659 -0.064882 -0.049443 0.004683 4 C 0.507281 -0.022008 -0.021780 -0.009914 -0.001350 -0.000105 5 O -0.062725 0.002277 0.001030 -0.000160 0.000052 0.000000 6 H 0.004619 -0.000163 -0.000102 0.000036 -0.000003 0.000000 7 O 8.070126 0.001882 -0.000087 -0.018760 0.002814 0.000001 8 H 0.001882 0.537605 -0.022850 0.005465 -0.001624 -0.000074 9 H -0.000087 -0.022850 0.509917 0.001789 0.005172 -0.000058 10 Cl -0.018760 0.005465 0.001789 16.987919 -0.045930 0.000275 11 H 0.002814 -0.001624 0.005172 -0.045930 0.562884 -0.003358 12 H 0.000001 -0.000074 -0.000058 0.000275 -0.003358 0.529853 13 H -0.000003 -0.000053 0.005163 0.000795 0.005055 -0.025712 14 H 0.000009 0.002950 -0.000077 0.006116 -0.001297 -0.026727 13 14 1 C 0.376914 0.355353 2 C -0.035178 -0.028622 3 C -0.006886 -0.003097 4 C 0.000023 0.000090 5 O 0.000000 0.000001 6 H 0.000000 0.000000 7 O -0.000003 0.000009 8 H -0.000053 0.002950 9 H 0.005163 -0.000077 10 Cl 0.000795 0.006116 11 H 0.005055 -0.001297 12 H -0.025712 -0.026727 13 H 0.542783 -0.028389 14 H -0.028389 0.572570 Mulliken charges: 1 1 C -0.438406 2 C -0.202491 3 C -0.340843 4 C 0.593706 5 O -0.635143 6 H 0.411893 7 O -0.425009 8 H 0.187574 9 H 0.202799 10 Cl -0.039674 11 H 0.194805 12 H 0.174182 13 H 0.165487 14 H 0.151121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052383 2 C -0.007687 3 C 0.049530 4 C 0.593706 5 O -0.223249 7 O -0.425009 10 Cl -0.039674 Electronic spatial extent (au): = 1060.1324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4426 Y= 2.9043 Z= 0.1739 Tot= 2.9430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7052 YY= -50.8094 ZZ= -47.4194 XY= 3.8085 XZ= 0.4360 YZ= 1.3627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2728 YY= -3.8314 ZZ= -0.4414 XY= 3.8085 XZ= 0.4360 YZ= 1.3627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.0122 YYY= -2.4759 ZZZ= 0.3557 XYY= 1.7640 XXY= -9.9706 XXZ= 5.0287 XZZ= -1.8688 YZZ= -0.5731 YYZ= -1.3513 XYZ= -2.0823 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -676.3133 YYYY= -343.4303 ZZZZ= -84.7127 XXXY= 41.1442 XXXZ= -9.1753 YYYX= -10.1363 YYYZ= 6.3829 ZZZX= -1.2624 ZZZY= -2.5230 XXYY= -220.5103 XXZZ= -162.5903 YYZZ= -73.3149 XXYZ= 4.8218 YYXZ= -1.0119 ZZXY= -0.7948 N-N= 3.714283835107D+02 E-N=-2.553921741017D+03 KE= 7.626072036310D+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 -0.002245240 -0.000104303 0.011736388 2 6 0.019177828 -0.010637179 -0.016139117 3 6 0.002563027 -0.008122764 0.024380159 4 6 -0.045194518 0.013746758 0.102164010 5 8 -0.029595919 0.008959660 -0.013455899 6 1 -0.023481433 0.007346937 -0.058570688 7 8 0.092408541 -0.033383717 -0.036184748 8 1 0.004697788 -0.001268216 -0.001918610 9 1 0.004801980 0.001763075 -0.000317616 10 17 -0.020752296 0.021565243 -0.006352347 11 1 -0.003239439 0.001336888 0.004154470 12 1 -0.000981805 0.000232431 -0.002871165 13 1 0.000451398 0.001657627 -0.003474472 14 1 0.001390089 -0.003092439 -0.003150364 ------------------------------------------------------------------- Cartesian Forces: Max 0.102164010 RMS 0.027351928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103021064 RMS 0.023356634 Search for a local minimum. Step number 1 out of a maximum of 71 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 0.00270 0.00369 Eigenvalues --- 0.04356 0.04556 0.05255 0.05410 0.05720 Eigenvalues --- 0.05720 0.08669 0.08673 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.21983 Eigenvalues --- 0.23246 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.28519 0.29539 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.39877 Eigenvalues --- 0.74643 RFO step: Lambda=-8.24329723D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.12949224 RMS(Int)= 0.00647925 Iteration 2 RMS(Cart)= 0.00882344 RMS(Int)= 0.00041290 Iteration 3 RMS(Cart)= 0.00003045 RMS(Int)= 0.00041262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00223 0.00000 -0.00401 -0.00401 2.90616 R2 2.05980 0.00188 0.00000 0.00288 0.00288 2.06268 R3 2.05980 0.00272 0.00000 0.00418 0.00418 2.06398 R4 2.05980 0.00424 0.00000 0.00650 0.00650 2.06630 R5 2.91018 0.01120 0.00000 0.02012 0.02012 2.93030 R6 3.32592 0.02527 0.00000 0.04419 0.04419 3.37010 R7 2.05980 0.00182 0.00000 0.00279 0.00279 2.06260 R8 2.91018 -0.00604 0.00000 -0.01085 -0.01085 2.89933 R9 2.05980 0.00389 0.00000 0.00597 0.00597 2.06577 R10 2.05980 0.00381 0.00000 0.00585 0.00585 2.06565 R11 2.83459 -0.08411 0.00000 -0.13679 -0.13679 2.69780 R12 2.40940 -0.10302 0.00000 -0.08211 -0.08211 2.32729 R13 1.98421 -0.05857 0.00000 -0.08041 -0.08041 1.90381 A1 1.91063 0.00240 0.00000 0.00635 0.00633 1.91696 A2 1.91063 0.00313 0.00000 0.00868 0.00865 1.91929 A3 1.91063 0.00163 0.00000 0.00448 0.00446 1.91509 A4 1.91063 -0.00282 0.00000 -0.00779 -0.00781 1.90282 A5 1.91063 -0.00220 0.00000 -0.00629 -0.00630 1.90433 A6 1.91063 -0.00214 0.00000 -0.00544 -0.00546 1.90517 A7 1.91063 -0.00816 0.00000 -0.01680 -0.01663 1.89400 A8 1.91063 -0.01259 0.00000 -0.03535 -0.03506 1.87557 A9 1.91063 0.00296 0.00000 -0.00350 -0.00363 1.90701 A10 1.91063 0.02050 0.00000 0.05869 0.05849 1.96913 A11 1.91063 -0.00081 0.00000 -0.00069 -0.00102 1.90962 A12 1.91063 -0.00190 0.00000 -0.00235 -0.00314 1.90750 A13 1.91063 0.04692 0.00000 0.10799 0.10778 2.01842 A14 1.91063 -0.00920 0.00000 -0.01790 -0.01682 1.89382 A15 1.91063 -0.01249 0.00000 -0.01945 -0.02072 1.88991 A16 1.91063 -0.02062 0.00000 -0.05496 -0.05492 1.85571 A17 1.91063 -0.00887 0.00000 -0.00690 -0.00813 1.90250 A18 1.91063 0.00427 0.00000 -0.00878 -0.00978 1.90085 A19 2.09440 -0.04704 0.00000 -0.09349 -0.09354 2.00085 A20 2.09440 0.04484 0.00000 0.08911 0.08905 2.18344 A21 2.09440 0.00220 0.00000 0.00438 0.00433 2.09872 A22 2.09440 -0.04883 0.00000 -0.13307 -0.13307 1.96133 D1 3.14159 -0.00555 0.00000 -0.01777 -0.01780 3.12379 D2 -1.04720 0.00686 0.00000 0.02218 0.02215 -1.02505 D3 1.04720 -0.00138 0.00000 -0.00449 -0.00443 1.04277 D4 -1.04720 -0.00562 0.00000 -0.01810 -0.01813 -1.06533 D5 1.04720 0.00679 0.00000 0.02185 0.02182 1.06902 D6 -3.14159 -0.00145 0.00000 -0.00482 -0.00475 3.13684 D7 1.04720 -0.00532 0.00000 -0.01669 -0.01672 1.03047 D8 3.14159 0.00708 0.00000 0.02325 0.02322 -3.11837 D9 -1.04720 -0.00115 0.00000 -0.00342 -0.00335 -1.05055 D10 3.14159 0.00724 0.00000 0.05826 0.05811 -3.08349 D11 -1.04720 0.00508 0.00000 0.04612 0.04604 -1.00116 D12 1.04720 -0.00297 0.00000 0.01249 0.01235 1.05955 D13 1.04720 0.01510 0.00000 0.07591 0.07614 1.12334 D14 3.14159 0.01294 0.00000 0.06376 0.06408 -3.07751 D15 -1.04720 0.00489 0.00000 0.03014 0.03039 -1.01681 D16 -1.04720 0.00537 0.00000 0.04326 0.04309 -1.00411 D17 1.04720 0.00321 0.00000 0.03112 0.03103 1.07822 D18 3.14159 -0.00484 0.00000 -0.00251 -0.00266 3.13893 D19 2.85568 0.00005 0.00000 -0.00055 -0.00161 2.85407 D20 -0.28591 0.00255 0.00000 0.01889 0.01808 -0.26783 D21 0.76129 -0.00478 0.00000 -0.01110 -0.01033 0.75095 D22 -2.38031 -0.00228 0.00000 0.00834 0.00935 -2.37095 D23 -1.33311 0.00804 0.00000 0.03754 0.03746 -1.29565 D24 1.80848 0.01055 0.00000 0.05698 0.05715 1.86563 D25 3.14159 0.00088 0.00000 0.00687 0.00648 -3.13512 D26 0.00000 -0.00162 0.00000 -0.01257 -0.01217 -0.01217 Item Value Threshold Converged? Maximum Force 0.103021 0.000450 NO RMS Force 0.023357 0.000300 NO Maximum Displacement 0.379002 0.001800 NO RMS Displacement 0.126819 0.001200 NO Predicted change in Energy=-4.128834D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051965 -0.015406 0.006182 2 6 0 -0.056913 0.035327 1.539360 3 6 0 1.374632 0.027467 2.135285 4 6 0 1.456127 -0.005784 3.667017 5 8 0 2.731664 -0.380617 4.187201 6 1 0 2.745296 -0.397124 5.194424 7 8 0 0.522512 0.240799 4.431393 8 1 0 1.893283 -0.867031 1.780509 9 1 0 1.903091 0.911780 1.769807 10 17 0 -0.974228 1.505036 1.962376 11 1 0 -0.601072 -0.843070 1.890979 12 1 0 -0.946015 -0.029059 -0.435721 13 1 0 0.590909 0.861714 -0.358680 14 1 0 0.589638 -0.918304 -0.295965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537876 0.000000 3 C 2.506864 1.550648 0.000000 4 C 3.920903 2.611112 1.534258 0.000000 5 O 4.979467 3.867846 2.493677 1.427616 0.000000 6 H 5.858123 4.625893 3.378954 2.036683 1.007451 7 O 4.457527 2.956655 2.458399 1.231548 2.307843 8 H 2.695172 2.162329 1.093157 2.119378 2.594542 9 H 2.719691 2.159373 1.093093 2.154323 2.863672 10 Cl 2.681699 1.783383 2.780333 3.330916 4.715842 11 H 2.159617 1.091478 2.172769 2.843839 4.073527 12 H 1.091526 2.166932 3.463910 4.754292 5.917798 13 H 1.092211 2.169135 2.744094 4.208015 5.176026 14 H 1.093440 2.166993 2.724275 4.157971 4.997615 6 7 8 9 10 6 H 0.000000 7 O 2.435145 0.000000 8 H 3.549868 3.183314 0.000000 9 H 3.761721 3.072499 1.778870 0.000000 10 Cl 5.281970 3.151915 3.725909 2.944147 0.000000 11 H 4.723324 2.981763 2.496914 3.060231 2.378643 12 H 6.742388 5.090992 3.698038 3.723834 2.846948 13 H 6.087941 4.830633 3.043167 2.500957 2.872423 14 H 5.921390 4.867847 2.452317 3.056433 3.663107 11 12 13 14 11 H 0.000000 12 H 2.489003 0.000000 13 H 3.063997 1.778075 0.000000 14 H 2.491220 1.780034 1.781123 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 2.028179 1.460863 0.118714 2 6 0 0.949277 0.405015 0.412343 3 6 0 -0.381826 0.867974 -0.234451 4 6 0 -1.595866 -0.032922 0.027163 5 8 0 -2.858200 0.574980 -0.246795 6 1 0 -3.630742 -0.043464 -0.057950 7 8 0 -1.542769 -1.185401 0.458073 8 1 0 -0.637967 1.852563 0.165509 9 1 0 -0.227541 0.953015 -1.313255 10 17 0 1.530862 -1.149909 -0.239137 11 1 0 0.816456 0.316523 1.492090 12 1 0 2.971723 1.164606 0.580652 13 1 0 2.173906 1.555316 -0.959603 14 1 0 1.718692 2.427675 0.525042 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6531102 1.2974091 1.0140417 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 366.5709992495 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= 123 RedAO= T EigKep= 3.44D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 -0.001452 0.009226 -0.019721 Ang= -2.50 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=30101346. 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) = -767.291897128 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0059 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 -0.001971244 -0.002068199 0.006819563 2 6 0.019958107 -0.010638656 -0.009548796 3 6 -0.002665283 -0.001390699 0.015111316 4 6 -0.007657479 0.000206775 0.053239076 5 8 -0.022278434 0.007126585 -0.009880453 6 1 -0.013815730 0.004840463 -0.029744944 7 8 0.030689913 -0.009369349 -0.027016673 8 1 0.002705299 0.000648379 -0.003936157 9 1 0.004721580 -0.000027604 0.000399502 10 17 -0.006514943 0.008438355 0.006283336 11 1 -0.003933041 0.003083209 0.004184437 12 1 -0.000212128 0.000037148 -0.001921641 13 1 0.000343661 0.000570795 -0.001989363 14 1 0.000629723 -0.001457204 -0.001999203 ------------------------------------------------------------------- Cartesian Forces: Max 0.053239076 RMS 0.013404997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049833626 RMS 0.010889680 Search for a local minimum. Step number 2 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.55D-02 DEPred=-4.13D-02 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 5.0454D-01 1.0255D+00 Trust test= 8.60D-01 RLast= 3.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00254 0.00271 0.00369 Eigenvalues --- 0.03776 0.04697 0.05171 0.05366 0.05641 Eigenvalues --- 0.05661 0.08622 0.09655 0.13049 0.14468 Eigenvalues --- 0.16000 0.16000 0.16000 0.17047 0.21999 Eigenvalues --- 0.23214 0.24395 0.27271 0.27959 0.28519 Eigenvalues --- 0.28681 0.29928 0.34786 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.37164 0.41030 Eigenvalues --- 0.72863 RFO step: Lambda=-2.91093195D-02 EMin= 2.36797503D-03 Quartic linear search produced a step of 0.85421. Iteration 1 RMS(Cart)= 0.11711668 RMS(Int)= 0.01440758 Iteration 2 RMS(Cart)= 0.02555666 RMS(Int)= 0.00072664 Iteration 3 RMS(Cart)= 0.00050644 RMS(Int)= 0.00057015 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00057015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90616 -0.00089 -0.00343 -0.00204 -0.00546 2.90070 R2 2.06268 0.00097 0.00246 0.00240 0.00486 2.06755 R3 2.06398 0.00129 0.00357 0.00293 0.00650 2.07048 R4 2.06630 0.00207 0.00555 0.00483 0.01039 2.07669 R5 2.93030 -0.00838 0.01719 -0.06401 -0.04682 2.88348 R6 3.37010 0.01180 0.03775 0.03153 0.06928 3.43938 R7 2.06260 0.00083 0.00239 0.00178 0.00416 2.06676 R8 2.89933 -0.01413 -0.00927 -0.07313 -0.08240 2.81693 R9 2.06577 0.00203 0.00510 0.00508 0.01017 2.07594 R10 2.06565 0.00213 0.00499 0.00563 0.01062 2.07627 R11 2.69780 -0.04983 -0.11684 -0.14908 -0.26593 2.43188 R12 2.32729 -0.04191 -0.07014 -0.03164 -0.10178 2.22551 R13 1.90381 -0.03000 -0.06868 -0.06359 -0.13227 1.77154 A1 1.91696 0.00170 0.00541 0.01103 0.01629 1.93326 A2 1.91929 0.00174 0.00739 0.01069 0.01790 1.93719 A3 1.91509 0.00144 0.00381 0.01071 0.01437 1.92946 A4 1.90282 -0.00178 -0.00667 -0.01166 -0.01850 1.88432 A5 1.90433 -0.00167 -0.00538 -0.01208 -0.01758 1.88676 A6 1.90517 -0.00150 -0.00467 -0.00912 -0.01396 1.89121 A7 1.89400 0.00358 -0.01421 0.05863 0.04383 1.93783 A8 1.87557 0.00329 -0.02995 0.07267 0.04310 1.91866 A9 1.90701 -0.00073 -0.00310 0.00942 0.00628 1.91328 A10 1.96913 -0.00372 0.04997 -0.07212 -0.02429 1.94484 A11 1.90962 -0.00009 -0.00087 -0.00363 -0.00566 1.90396 A12 1.90750 -0.00219 -0.00268 -0.06083 -0.06476 1.84274 A13 2.01842 -0.00443 0.09207 -0.10673 -0.01481 2.00361 A14 1.89382 0.00098 -0.01436 0.02252 0.00912 1.90294 A15 1.88991 0.00366 -0.01770 0.05584 0.03708 1.92699 A16 1.85571 0.00226 -0.04692 0.06016 0.01332 1.86903 A17 1.90250 0.00016 -0.00695 0.00607 -0.00193 1.90057 A18 1.90085 -0.00276 -0.00836 -0.03760 -0.04681 1.85404 A19 2.00085 -0.02259 -0.07991 -0.07469 -0.15464 1.84621 A20 2.18344 0.00982 0.07607 -0.00478 0.07123 2.25468 A21 2.09872 0.01277 0.00370 0.07972 0.08337 2.18210 A22 1.96133 -0.02684 -0.11367 -0.15865 -0.27231 1.68902 D1 3.12379 0.00071 -0.01521 0.01772 0.00203 3.12582 D2 -1.02505 0.00027 0.01892 0.00825 0.02781 -0.99724 D3 1.04277 -0.00087 -0.00378 -0.01783 -0.02182 1.02095 D4 -1.06533 0.00066 -0.01549 0.01694 0.00098 -1.06434 D5 1.06902 0.00022 0.01864 0.00747 0.02676 1.09578 D6 3.13684 -0.00091 -0.00406 -0.01861 -0.02287 3.11397 D7 1.03047 0.00080 -0.01429 0.01908 0.00434 1.03482 D8 -3.11837 0.00036 0.01984 0.00961 0.03012 -3.08825 D9 -1.05055 -0.00077 -0.00286 -0.01647 -0.01951 -1.07005 D10 -3.08349 0.00181 0.04963 0.04671 0.09596 -2.98753 D11 -1.00116 0.00255 0.03933 0.07105 0.11005 -0.89111 D12 1.05955 0.00184 0.01055 0.06977 0.07993 1.13948 D13 1.12334 -0.00239 0.06504 -0.03862 0.02721 1.15055 D14 -3.07751 -0.00165 0.05474 -0.01427 0.04130 -3.03621 D15 -1.01681 -0.00236 0.02596 -0.01556 0.01118 -1.00563 D16 -1.00411 0.00298 0.03681 0.09059 0.12695 -0.87715 D17 1.07822 0.00372 0.02650 0.11494 0.14105 1.21927 D18 3.13893 0.00301 -0.00228 0.11365 0.11093 -3.03333 D19 2.85407 0.00036 -0.00138 0.05128 0.04899 2.90306 D20 -0.26783 0.00020 0.01544 0.03563 0.05039 -0.21744 D21 0.75095 0.00022 -0.00883 0.04519 0.03703 0.78798 D22 -2.37095 0.00006 0.00799 0.02954 0.03843 -2.33253 D23 -1.29565 0.00216 0.03200 0.05382 0.08572 -1.20993 D24 1.86563 0.00199 0.04882 0.03817 0.08712 1.95275 D25 -3.13512 -0.00048 0.00553 -0.02844 -0.02327 3.12479 D26 -0.01217 -0.00033 -0.01040 -0.01455 -0.02459 -0.03676 Item Value Threshold Converged? Maximum Force 0.049834 0.000450 NO RMS Force 0.010890 0.000300 NO Maximum Displacement 0.528091 0.001800 NO RMS Displacement 0.130745 0.001200 NO Predicted change in Energy=-1.603066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074240 -0.051476 0.041934 2 6 0 0.001457 0.065563 1.570719 3 6 0 1.397005 0.055919 2.187679 4 6 0 1.422454 -0.042464 3.674866 5 8 0 2.637850 -0.329125 3.985883 6 1 0 2.513720 -0.343756 4.914970 7 8 0 0.539727 0.083901 4.444134 8 1 0 1.955171 -0.806086 1.797561 9 1 0 1.957860 0.949391 1.880559 10 17 0 -0.920558 1.564516 2.035026 11 1 0 -0.574618 -0.771051 1.976123 12 1 0 -0.928931 -0.060220 -0.394671 13 1 0 0.623678 0.792022 -0.390592 14 1 0 0.581834 -0.981406 -0.250024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534985 0.000000 3 C 2.522986 1.525872 0.000000 4 C 3.875042 2.541326 1.490655 0.000000 5 O 4.712103 3.597133 2.218444 1.286893 0.000000 6 H 5.457378 4.202740 2.974040 1.679136 0.937457 7 O 4.428811 2.923454 2.413980 1.177687 2.186939 8 H 2.681335 2.151331 1.098541 2.095514 2.341430 9 H 2.816079 2.169024 1.098714 2.118956 2.555265 10 Cl 2.751994 1.820042 2.769524 3.280422 4.478168 11 H 2.163306 1.093681 2.148473 2.721188 3.815021 12 H 1.094099 2.178119 3.477355 4.700049 5.655395 13 H 1.095651 2.182119 2.790585 4.226389 4.946453 14 H 1.098936 2.179010 2.771812 4.122258 4.753481 6 7 8 9 10 6 H 0.000000 7 O 2.073940 0.000000 8 H 3.200620 3.130480 0.000000 9 H 3.344976 3.054847 1.757439 0.000000 10 Cl 4.871330 3.182524 3.734428 2.947461 0.000000 11 H 4.284535 2.839681 2.536325 3.063086 2.361783 12 H 6.334393 5.058830 3.698681 3.811764 2.922886 13 H 5.745542 4.887030 3.019079 2.638738 2.977421 14 H 5.551211 4.813706 2.471719 3.187602 3.736356 11 12 13 14 11 H 0.000000 12 H 2.500297 0.000000 13 H 3.079034 1.771137 0.000000 14 H 2.517412 1.775364 1.779482 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 1.974716 1.488150 0.176263 2 6 0 0.897655 0.414025 0.382111 3 6 0 -0.419487 0.827739 -0.267708 4 6 0 -1.578837 -0.052375 0.053789 5 8 0 -2.625043 0.595423 -0.322914 6 1 0 -3.252311 -0.058949 -0.083837 7 8 0 -1.588388 -1.113309 0.564941 8 1 0 -0.681028 1.841023 0.066421 9 1 0 -0.307224 0.883753 -1.359235 10 17 0 1.483964 -1.184004 -0.262169 11 1 0 0.734879 0.257444 1.452216 12 1 0 2.912431 1.194469 0.657401 13 1 0 2.175855 1.643133 -0.889558 14 1 0 1.653169 2.445061 0.610531 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5514982 1.3948847 1.0774117 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9724453228 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= 123 RedAO= T EigKep= 2.86D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.005615 0.003680 0.004678 Ang= 0.94 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=30101346. 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) = -767.288098006 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -0.003684063 0.002197951 0.001562077 2 6 0.004544167 -0.007415342 -0.009758390 3 6 -0.016779651 0.006417170 -0.020390356 4 6 -0.008158802 0.005793422 -0.077164272 5 8 0.054922951 -0.010768477 0.007915930 6 1 0.018928103 -0.006702053 0.052391375 7 8 -0.046614573 0.005556838 0.043873764 8 1 -0.001311982 0.001264769 -0.000993789 9 1 -0.000465624 -0.000669525 0.000472477 10 17 0.000144101 0.001530244 -0.001604478 11 1 -0.001477125 0.002147168 0.001167775 12 1 0.000196309 0.000019463 0.000088083 13 1 0.000178894 -0.000314129 0.000537289 14 1 -0.000422705 0.000942499 0.001902513 ------------------------------------------------------------------- Cartesian Forces: Max 0.077164272 RMS 0.020400753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088219619 RMS 0.017657344 Search for a local minimum. Step number 3 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.80D-03 DEPred=-1.60D-02 R=-2.37D-01 Trust test=-2.37D-01 RLast= 5.86D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51121. Iteration 1 RMS(Cart)= 0.06650712 RMS(Int)= 0.00174543 Iteration 2 RMS(Cart)= 0.00165622 RMS(Int)= 0.00009673 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00009662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90070 -0.00447 0.00279 0.00000 0.00279 2.90349 R2 2.06755 -0.00021 -0.00249 0.00000 -0.00249 2.06506 R3 2.07048 -0.00037 -0.00332 0.00000 -0.00332 2.06716 R4 2.07669 -0.00150 -0.00531 0.00000 -0.00531 2.07138 R5 2.88348 0.00295 0.02393 0.00000 0.02393 2.90742 R6 3.43938 0.00078 -0.03541 0.00000 -0.03541 3.40397 R7 2.06676 -0.00043 -0.00213 0.00000 -0.00213 2.06463 R8 2.81693 0.02768 0.04212 0.00000 0.04212 2.85905 R9 2.07594 -0.00130 -0.00520 0.00000 -0.00520 2.07074 R10 2.07627 -0.00091 -0.00543 0.00000 -0.00543 2.07084 R11 2.43188 0.08822 0.13594 0.00000 0.13594 2.56782 R12 2.22551 0.06419 0.05203 0.00000 0.05203 2.27754 R13 1.77154 0.04952 0.06762 0.00000 0.06762 1.83915 A1 1.93326 0.00056 -0.00833 0.00000 -0.00830 1.92496 A2 1.93719 -0.00020 -0.00915 0.00000 -0.00911 1.92807 A3 1.92946 -0.00231 -0.00734 0.00000 -0.00731 1.92215 A4 1.88432 0.00025 0.00946 0.00000 0.00949 1.89381 A5 1.88676 0.00085 0.00899 0.00000 0.00901 1.89577 A6 1.89121 0.00093 0.00714 0.00000 0.00718 1.89838 A7 1.93783 0.00485 -0.02241 0.00000 -0.02224 1.91559 A8 1.91866 -0.00325 -0.02203 0.00000 -0.02207 1.89659 A9 1.91328 -0.00067 -0.00321 0.00000 -0.00322 1.91006 A10 1.94484 -0.00134 0.01242 0.00000 0.01292 1.95775 A11 1.90396 -0.00055 0.00289 0.00000 0.00312 1.90708 A12 1.84274 0.00074 0.03311 0.00000 0.03325 1.87598 A13 2.00361 0.00650 0.00757 0.00000 0.00756 2.01117 A14 1.90294 -0.00191 -0.00466 0.00000 -0.00468 1.89827 A15 1.92699 -0.00258 -0.01895 0.00000 -0.01896 1.90803 A16 1.86903 -0.00168 -0.00681 0.00000 -0.00682 1.86221 A17 1.90057 -0.00152 0.00099 0.00000 0.00098 1.90156 A18 1.85404 0.00085 0.02393 0.00000 0.02393 1.87797 A19 1.84621 0.03190 0.07905 0.00000 0.07905 1.92526 A20 2.25468 -0.01300 -0.03641 0.00000 -0.03641 2.21826 A21 2.18210 -0.01888 -0.04262 0.00000 -0.04262 2.13948 A22 1.68902 0.04673 0.13921 0.00000 0.13921 1.82823 D1 3.12582 0.00073 -0.00104 0.00000 -0.00093 3.12489 D2 -0.99724 0.00008 -0.01422 0.00000 -0.01438 -1.01162 D3 1.02095 -0.00126 0.01115 0.00000 0.01121 1.03217 D4 -1.06434 0.00129 -0.00050 0.00000 -0.00039 -1.06474 D5 1.09578 0.00064 -0.01368 0.00000 -0.01385 1.08193 D6 3.11397 -0.00070 0.01169 0.00000 0.01175 3.12572 D7 1.03482 0.00080 -0.00222 0.00000 -0.00212 1.03270 D8 -3.08825 0.00016 -0.01540 0.00000 -0.01557 -3.10382 D9 -1.07005 -0.00118 0.00997 0.00000 0.01003 -1.06003 D10 -2.98753 -0.00035 -0.04905 0.00000 -0.04899 -3.03652 D11 -0.89111 0.00042 -0.05626 0.00000 -0.05620 -0.94730 D12 1.13948 -0.00114 -0.04086 0.00000 -0.04080 1.09868 D13 1.15055 0.00133 -0.01391 0.00000 -0.01404 1.13651 D14 -3.03621 0.00210 -0.02111 0.00000 -0.02125 -3.05746 D15 -1.00563 0.00054 -0.00572 0.00000 -0.00585 -1.01148 D16 -0.87715 0.00153 -0.06490 0.00000 -0.06483 -0.94198 D17 1.21927 0.00230 -0.07210 0.00000 -0.07203 1.14724 D18 -3.03333 0.00074 -0.05671 0.00000 -0.05663 -3.08997 D19 2.90306 0.00174 -0.02505 0.00000 -0.02505 2.87802 D20 -0.21744 0.00070 -0.02576 0.00000 -0.02576 -0.24320 D21 0.78798 0.00124 -0.01893 0.00000 -0.01893 0.76905 D22 -2.33253 0.00020 -0.01964 0.00000 -0.01965 -2.35217 D23 -1.20993 0.00187 -0.04382 0.00000 -0.04382 -1.25375 D24 1.95275 0.00082 -0.04454 0.00000 -0.04453 1.90822 D25 3.12479 -0.00047 0.01190 0.00000 0.01190 3.13669 D26 -0.03676 0.00058 0.01257 0.00000 0.01257 -0.02419 Item Value Threshold Converged? Maximum Force 0.088220 0.000450 NO RMS Force 0.017657 0.000300 NO Maximum Displacement 0.270112 0.001800 NO RMS Displacement 0.066726 0.001200 NO Predicted change in Energy=-1.315775D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063365 -0.033495 0.023219 2 6 0 -0.028419 0.050694 1.554626 3 6 0 1.385312 0.042111 2.161578 4 6 0 1.438232 -0.022788 3.672204 5 8 0 2.688392 -0.357409 4.086395 6 1 0 2.632141 -0.371231 5.057908 7 8 0 0.528384 0.164177 4.440175 8 1 0 1.923227 -0.837131 1.789647 9 1 0 1.930128 0.931072 1.824249 10 17 0 -0.948812 1.534768 1.996313 11 1 0 -0.588446 -0.807703 1.933045 12 1 0 -0.937052 -0.045103 -0.416336 13 1 0 0.607769 0.827549 -0.375314 14 1 0 0.586668 -0.949780 -0.273542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536463 0.000000 3 C 2.515122 1.538538 0.000000 4 C 3.899419 2.576937 1.512946 0.000000 5 O 4.848204 3.735969 2.358506 1.358832 0.000000 6 H 5.662223 4.419229 3.180277 1.861989 0.973238 7 O 4.445764 2.940970 2.437464 1.205221 2.250077 8 H 2.687971 2.156940 1.095789 2.107699 2.467926 9 H 2.767473 2.164178 1.095840 2.136995 2.711539 10 Cl 2.716073 1.801302 2.775512 3.306444 4.601958 11 H 2.161409 1.092555 2.161049 2.783557 3.946814 12 H 1.092784 2.172436 3.470824 4.728491 5.789297 13 H 1.093893 2.175524 2.767184 4.218429 5.063592 14 H 1.096126 2.172896 2.747997 4.141665 4.876186 6 7 8 9 10 6 H 0.000000 7 O 2.257000 0.000000 8 H 3.376559 3.158085 0.000000 9 H 3.556032 3.065302 1.768555 0.000000 10 Cl 5.082265 3.167504 3.730580 2.946583 0.000000 11 H 4.508597 2.911625 2.515935 3.062416 2.370873 12 H 6.543152 5.077105 3.697954 3.767474 2.883922 13 H 5.920731 4.861615 3.031278 2.568546 2.923648 14 H 5.739602 4.843906 2.460859 3.121413 3.699043 11 12 13 14 11 H 0.000000 12 H 2.494529 0.000000 13 H 3.071400 1.774733 0.000000 14 H 2.504018 1.777795 1.780366 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 2.001438 1.475469 0.148257 2 6 0 0.923671 0.409164 0.397521 3 6 0 -0.401306 0.847701 -0.249950 4 6 0 -1.587673 -0.045112 0.040607 5 8 0 -2.745246 0.588202 -0.283986 6 1 0 -3.446268 -0.052592 -0.071512 7 8 0 -1.564673 -1.154313 0.511461 8 1 0 -0.660697 1.846150 0.119601 9 1 0 -0.267945 0.920384 -1.335214 10 17 0 1.509362 -1.165459 -0.252260 11 1 0 0.775968 0.285957 1.473012 12 1 0 2.942391 1.180585 0.619240 13 1 0 2.174496 1.601011 -0.924539 14 1 0 1.685480 2.436867 0.569418 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6006512 1.3438596 1.0440347 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 370.4371988871 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= 123 RedAO= T EigKep= 3.33D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002209 0.001670 0.002023 Ang= 0.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003431 -0.002013 -0.002669 Ang= -0.55 deg. Keep R1 ints in memory in canonical form, NReq=30101346. 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) = -767.302141210 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0055 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 -0.002799333 0.000145482 0.004371594 2 6 0.012484826 -0.009071626 -0.009235238 3 6 -0.007932382 0.001939302 0.000644530 4 6 0.002781072 -0.001732071 -0.003073470 5 8 -0.000685799 0.001504704 -0.000873929 6 1 0.001992706 -0.000322287 0.003200362 7 8 -0.003706727 -0.000419323 0.003685029 8 1 0.000936602 0.000989696 -0.002382542 9 1 0.002297349 -0.000343162 0.000403718 10 17 -0.002953820 0.004775505 0.002268782 11 1 -0.002720128 0.002699657 0.002717560 12 1 -0.000014111 0.000022387 -0.000925884 13 1 0.000253862 0.000108230 -0.000748690 14 1 0.000065885 -0.000296495 -0.000051822 ------------------------------------------------------------------- Cartesian Forces: Max 0.012484826 RMS 0.003639874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006001380 RMS 0.001745598 Search for a local minimum. Step number 4 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00238 0.00270 0.00369 Eigenvalues --- 0.03755 0.04556 0.05018 0.05306 0.05551 Eigenvalues --- 0.05582 0.08961 0.09638 0.13134 0.15955 Eigenvalues --- 0.16000 0.16000 0.17127 0.17382 0.22980 Eigenvalues --- 0.24176 0.25446 0.27478 0.28399 0.28617 Eigenvalues --- 0.29075 0.34154 0.34782 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34822 0.41627 0.43895 Eigenvalues --- 0.78760 RFO step: Lambda=-3.61947981D-03 EMin= 2.29947258D-03 Quartic linear search produced a step of -0.00059. Iteration 1 RMS(Cart)= 0.12404071 RMS(Int)= 0.00976633 Iteration 2 RMS(Cart)= 0.01406173 RMS(Int)= 0.00029482 Iteration 3 RMS(Cart)= 0.00021676 RMS(Int)= 0.00026491 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00026491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90349 -0.00279 0.00000 -0.00937 -0.00937 2.89413 R2 2.06506 0.00039 0.00000 0.00111 0.00111 2.06617 R3 2.06716 0.00048 0.00000 0.00133 0.00132 2.06848 R4 2.07138 0.00029 0.00000 0.00082 0.00082 2.07220 R5 2.90742 -0.00334 0.00001 -0.02199 -0.02197 2.88544 R6 3.40397 0.00600 -0.00002 0.01966 0.01964 3.42360 R7 2.06463 0.00021 0.00000 0.00056 0.00056 2.06519 R8 2.85905 0.00299 0.00002 0.00153 0.00155 2.86060 R9 2.07074 0.00048 0.00000 0.00141 0.00141 2.07215 R10 2.07084 0.00074 0.00000 0.00224 0.00223 2.07307 R11 2.56782 0.00162 0.00008 -0.00097 -0.00090 2.56692 R12 2.27754 0.00508 0.00003 0.01116 0.01119 2.28873 R13 1.83915 0.00308 0.00004 0.00731 0.00735 1.84651 A1 1.92496 0.00112 0.00000 0.00821 0.00819 1.93315 A2 1.92807 0.00075 -0.00001 0.00542 0.00540 1.93348 A3 1.92215 -0.00043 0.00000 -0.00242 -0.00241 1.91973 A4 1.89381 -0.00077 0.00001 -0.00387 -0.00390 1.88991 A5 1.89577 -0.00041 0.00001 -0.00407 -0.00406 1.89171 A6 1.89838 -0.00030 0.00000 -0.00361 -0.00360 1.89478 A7 1.91559 0.00421 -0.00001 0.03493 0.03459 1.95018 A8 1.89659 0.00002 -0.00001 0.01543 0.01583 1.91243 A9 1.91006 -0.00064 0.00000 0.01058 0.01015 1.92021 A10 1.95775 -0.00264 0.00001 -0.03044 -0.03083 1.92693 A11 1.90708 -0.00032 0.00000 0.00578 0.00498 1.91206 A12 1.87598 -0.00073 0.00002 -0.03692 -0.03715 1.83884 A13 2.01117 0.00061 0.00000 -0.01730 -0.01723 1.99394 A14 1.89827 -0.00021 0.00000 0.00363 0.00369 1.90196 A15 1.90803 0.00071 -0.00001 0.01760 0.01762 1.92564 A16 1.86221 0.00032 0.00000 0.01692 0.01695 1.87916 A17 1.90156 -0.00047 0.00000 0.00282 0.00289 1.90445 A18 1.87797 -0.00110 0.00001 -0.02511 -0.02509 1.85288 A19 1.92526 0.00006 0.00004 -0.00014 -0.00095 1.92432 A20 2.21826 0.00069 -0.00002 -0.00625 -0.00711 2.21115 A21 2.13948 -0.00074 -0.00002 0.00776 0.00688 2.14636 A22 1.82823 0.00400 0.00008 0.01517 0.01525 1.84348 D1 3.12489 0.00075 0.00000 0.02156 0.02152 -3.13677 D2 -1.01162 0.00017 -0.00001 0.01607 0.01624 -0.99538 D3 1.03217 -0.00106 0.00001 -0.01350 -0.01367 1.01850 D4 -1.06474 0.00099 0.00000 0.02551 0.02550 -1.03924 D5 1.08193 0.00041 -0.00001 0.02002 0.02022 1.10215 D6 3.12572 -0.00081 0.00001 -0.00955 -0.00969 3.11603 D7 1.03270 0.00082 0.00000 0.02293 0.02291 1.05561 D8 -3.10382 0.00024 -0.00001 0.01744 0.01762 -3.08619 D9 -1.06003 -0.00098 0.00001 -0.01213 -0.01229 -1.07231 D10 -3.03652 0.00071 -0.00003 0.16862 0.16834 -2.86818 D11 -0.94730 0.00137 -0.00003 0.18167 0.18141 -0.76589 D12 1.09868 0.00033 -0.00002 0.16352 0.16328 1.26196 D13 1.13651 -0.00047 -0.00001 0.14515 0.14540 1.28191 D14 -3.05746 0.00019 -0.00001 0.15820 0.15847 -2.89898 D15 -1.01148 -0.00085 0.00000 0.14005 0.14034 -0.87113 D16 -0.94198 0.00231 -0.00004 0.20651 0.20640 -0.73558 D17 1.14724 0.00297 -0.00004 0.21956 0.21947 1.36671 D18 -3.08997 0.00193 -0.00003 0.20140 0.20134 -2.88862 D19 2.87802 0.00100 -0.00001 0.20184 0.20169 3.07971 D20 -0.24320 0.00046 -0.00001 0.12622 0.12627 -0.11693 D21 0.76905 0.00065 -0.00001 0.19580 0.19572 0.96476 D22 -2.35217 0.00011 -0.00001 0.12018 0.12029 -2.23188 D23 -1.25375 0.00200 -0.00002 0.21483 0.21472 -1.03903 D24 1.90822 0.00147 -0.00002 0.13921 0.13929 2.04751 D25 3.13669 -0.00051 0.00001 -0.07076 -0.07101 3.06568 D26 -0.02419 0.00002 0.00001 0.00063 0.00089 -0.02329 Item Value Threshold Converged? Maximum Force 0.006001 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.629928 0.001800 NO RMS Displacement 0.126554 0.001200 NO Predicted change in Energy=-2.668256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043907 -0.072071 0.025378 2 6 0 0.000887 0.099714 1.546611 3 6 0 1.399420 0.070684 2.158752 4 6 0 1.417621 -0.140118 3.657657 5 8 0 2.697249 -0.230332 4.104362 6 1 0 2.632505 -0.293432 5.077299 7 8 0 0.458023 -0.169166 4.396031 8 1 0 1.972103 -0.744733 1.701019 9 1 0 1.939532 0.995038 1.919363 10 17 0 -0.836865 1.652333 1.958648 11 1 0 -0.610956 -0.687098 1.994823 12 1 0 -0.964406 -0.044007 -0.396500 13 1 0 0.632758 0.725279 -0.438974 14 1 0 0.499112 -1.036363 -0.230302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531506 0.000000 3 C 2.531616 1.526910 0.000000 4 C 3.883964 2.553658 1.513766 0.000000 5 O 4.868612 3.731138 2.358043 1.358356 0.000000 6 H 5.680823 4.421056 3.189200 1.874788 0.977129 7 O 4.391302 2.898356 2.439094 1.211144 2.258971 8 H 2.641626 2.150029 1.096535 2.121660 2.562518 9 H 2.884319 2.167693 1.097022 2.140710 2.617229 10 Cl 2.736213 1.811692 2.746385 3.343983 4.542960 11 H 2.164675 1.092849 2.154697 2.679428 3.950065 12 H 1.093373 2.174426 3.482835 4.703135 5.805187 13 H 1.094594 2.175578 2.786475 4.259966 5.081064 14 H 1.096559 2.167099 2.782748 4.094282 4.926541 6 7 8 9 10 6 H 0.000000 7 O 2.282091 0.000000 8 H 3.469736 3.144329 0.000000 9 H 3.480363 3.111933 1.753721 0.000000 10 Cl 5.054554 3.306877 3.701703 2.853412 0.000000 11 H 4.491845 2.678950 2.600354 3.056185 2.350591 12 H 6.554576 5.000733 3.676097 3.856902 2.905264 13 H 5.955336 4.920146 2.921361 2.709646 2.961049 14 H 5.768358 4.707088 2.446376 3.289751 3.715565 11 12 13 14 11 H 0.000000 12 H 2.501383 0.000000 13 H 3.076524 1.773285 0.000000 14 H 2.511059 1.776028 1.778985 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 2.001621 1.461340 0.236888 2 6 0 0.915104 0.390927 0.375484 3 6 0 -0.387258 0.816538 -0.298432 4 6 0 -1.594155 -0.001272 0.109087 5 8 0 -2.716334 0.493209 -0.475152 6 1 0 -3.434871 -0.120388 -0.226186 7 8 0 -1.594823 -0.994021 0.802857 8 1 0 -0.593884 1.863376 -0.045794 9 1 0 -0.281048 0.781004 -1.389722 10 17 0 1.508384 -1.170523 -0.326031 11 1 0 0.728872 0.181427 1.431773 12 1 0 2.927674 1.138471 0.720258 13 1 0 2.216546 1.662295 -0.817417 14 1 0 1.671568 2.394004 0.709799 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5397826 1.3109606 1.0652621 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 369.6900837149 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= 123 RedAO= T EigKep= 3.35D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.013899 0.001907 0.002215 Ang= 1.63 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=30101346. 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) = -767.304370914 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0055 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 -0.001338694 0.002014582 0.002380209 2 6 0.002866289 -0.007932859 -0.005087537 3 6 -0.002354353 -0.002059042 -0.001509613 4 6 -0.000531595 0.009616715 0.003275656 5 8 -0.002156459 -0.000876475 0.002180041 6 1 0.000840397 -0.000937782 -0.000866125 7 8 0.003449744 -0.004355765 -0.003083035 8 1 0.000942224 -0.000709647 -0.000383552 9 1 0.000575706 -0.000725240 0.001312626 10 17 -0.002400835 0.004698729 0.000794117 11 1 -0.000300673 0.001396027 0.001049535 12 1 0.000069969 0.000082152 0.000038170 13 1 0.000275284 -0.000039672 -0.000479303 14 1 0.000062997 -0.000171724 0.000378811 ------------------------------------------------------------------- Cartesian Forces: Max 0.009616715 RMS 0.002730844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005318026 RMS 0.001353648 Search for a local minimum. Step number 5 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.23D-03 DEPred=-2.67D-03 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-01 DXNew= 4.2426D-01 2.0681D+00 Trust test= 8.36D-01 RLast= 6.89D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00237 0.00240 0.00363 0.01321 Eigenvalues --- 0.03831 0.03900 0.04830 0.05286 0.05486 Eigenvalues --- 0.05568 0.09346 0.09559 0.13051 0.15683 Eigenvalues --- 0.15995 0.16022 0.16474 0.17554 0.22037 Eigenvalues --- 0.24086 0.25404 0.26802 0.27755 0.28615 Eigenvalues --- 0.29184 0.34754 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34885 0.36994 0.42342 0.50048 Eigenvalues --- 0.82834 RFO step: Lambda=-4.36865800D-03 EMin= 9.11506486D-04 Quartic linear search produced a step of 0.25458. Iteration 1 RMS(Cart)= 0.12185393 RMS(Int)= 0.04046094 Iteration 2 RMS(Cart)= 0.03833723 RMS(Int)= 0.00470176 Iteration 3 RMS(Cart)= 0.00257930 RMS(Int)= 0.00397793 Iteration 4 RMS(Cart)= 0.00001329 RMS(Int)= 0.00397791 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00397791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89413 -0.00254 -0.00238 -0.01703 -0.01941 2.87471 R2 2.06617 -0.00008 0.00028 0.00075 0.00104 2.06721 R3 2.06848 0.00032 0.00034 0.00182 0.00216 2.07064 R4 2.07220 0.00009 0.00021 0.00051 0.00072 2.07292 R5 2.88544 0.00107 -0.00559 -0.01676 -0.02236 2.86308 R6 3.42360 0.00532 0.00500 0.03187 0.03687 3.46047 R7 2.06519 -0.00041 0.00014 -0.00056 -0.00042 2.06476 R8 2.86060 0.00103 0.00039 0.01047 0.01086 2.87146 R9 2.07215 0.00118 0.00036 0.00367 0.00403 2.07618 R10 2.07307 -0.00061 0.00057 0.00039 0.00096 2.07403 R11 2.56692 -0.00069 -0.00023 0.01311 0.01288 2.57980 R12 2.28873 -0.00451 0.00285 0.01250 0.01535 2.30408 R13 1.84651 -0.00086 0.00187 0.01382 0.01569 1.86219 A1 1.93315 0.00000 0.00209 0.00796 0.01000 1.94315 A2 1.93348 0.00071 0.00137 0.00868 0.01001 1.94349 A3 1.91973 -0.00074 -0.00061 -0.00787 -0.00846 1.91128 A4 1.88991 -0.00018 -0.00099 -0.00275 -0.00385 1.88607 A5 1.89171 0.00026 -0.00103 -0.00283 -0.00383 1.88787 A6 1.89478 -0.00004 -0.00092 -0.00355 -0.00444 1.89034 A7 1.95018 0.00185 0.00881 0.04032 0.04823 1.99841 A8 1.91243 -0.00115 0.00403 0.00510 0.01009 1.92252 A9 1.92021 0.00032 0.00259 0.01781 0.01918 1.93939 A10 1.92693 -0.00055 -0.00785 -0.03507 -0.04328 1.88365 A11 1.91206 -0.00061 0.00127 0.00708 0.00632 1.91838 A12 1.83884 0.00002 -0.00946 -0.03985 -0.04967 1.78916 A13 1.99394 0.00027 -0.00439 -0.01372 -0.01802 1.97592 A14 1.90196 0.00070 0.00094 0.01126 0.01225 1.91421 A15 1.92564 0.00045 0.00448 0.01699 0.02144 1.94709 A16 1.87916 -0.00036 0.00432 0.01541 0.01981 1.89897 A17 1.90445 -0.00091 0.00074 -0.00667 -0.00581 1.89864 A18 1.85288 -0.00020 -0.00639 -0.02428 -0.03067 1.82222 A19 1.92432 0.00204 -0.00024 0.02055 0.00276 1.92707 A20 2.21115 -0.00055 -0.00181 -0.00603 -0.02519 2.18596 A21 2.14636 -0.00131 0.00175 0.00337 -0.01311 2.13325 A22 1.84348 0.00153 0.00388 0.04063 0.04451 1.88799 D1 -3.13677 0.00026 0.00548 0.03005 0.03565 -3.10112 D2 -0.99538 0.00000 0.00413 0.01635 0.02074 -0.97464 D3 1.01850 -0.00045 -0.00348 -0.01870 -0.02266 0.99584 D4 -1.03924 0.00050 0.00649 0.03756 0.04424 -0.99500 D5 1.10215 0.00024 0.00515 0.02386 0.02934 1.13149 D6 3.11603 -0.00021 -0.00247 -0.01118 -0.01406 3.10196 D7 1.05561 0.00042 0.00583 0.03358 0.03957 1.09517 D8 -3.08619 0.00016 0.00449 0.01988 0.02466 -3.06153 D9 -1.07231 -0.00029 -0.00313 -0.01516 -0.01874 -1.09105 D10 -2.86818 -0.00065 0.04286 0.08245 0.12483 -2.74336 D11 -0.76589 -0.00043 0.04618 0.10126 0.14698 -0.61891 D12 1.26196 0.00000 0.04157 0.08812 0.12930 1.39125 D13 1.28191 -0.00007 0.03702 0.07282 0.11033 1.39224 D14 -2.89898 0.00016 0.04034 0.09164 0.13248 -2.76650 D15 -0.87113 0.00059 0.03573 0.07849 0.11480 -0.75633 D16 -0.73558 0.00058 0.05255 0.13700 0.18944 -0.54614 D17 1.36671 0.00080 0.05587 0.15582 0.21159 1.57830 D18 -2.88862 0.00123 0.05126 0.14267 0.19391 -2.69471 D19 3.07971 -0.00081 0.05135 -0.01727 0.03554 3.11525 D20 -0.11693 0.00272 0.03214 0.34488 0.37544 0.25851 D21 0.96476 -0.00162 0.04983 -0.03384 0.01752 0.98228 D22 -2.23188 0.00191 0.03062 0.32832 0.35742 -1.87446 D23 -1.03903 -0.00074 0.05466 -0.01005 0.04620 -0.99283 D24 2.04751 0.00280 0.03546 0.35210 0.38610 2.43361 D25 3.06568 0.00255 -0.01808 0.23896 0.22082 -2.99669 D26 -0.02329 -0.00085 0.00023 -0.10683 -0.10654 -0.12983 Item Value Threshold Converged? Maximum Force 0.005318 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.711057 0.001800 NO RMS Displacement 0.146602 0.001200 NO Predicted change in Energy=-3.477942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018437 -0.131551 0.039796 2 6 0 0.034226 0.156843 1.533359 3 6 0 1.414652 0.161827 2.157747 4 6 0 1.395917 -0.099795 3.654452 5 8 0 2.667493 -0.115854 4.150975 6 1 0 2.627798 -0.418605 5.087905 7 8 0 0.448346 -0.545442 4.279048 8 1 0 2.042577 -0.598436 1.673204 9 1 0 1.938399 1.108060 1.970911 10 17 0 -0.742767 1.780366 1.870647 11 1 0 -0.616576 -0.534049 2.074614 12 1 0 -0.996914 -0.082382 -0.364317 13 1 0 0.638511 0.584259 -0.511351 14 1 0 0.410792 -1.139512 -0.142824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521233 0.000000 3 C 2.553665 1.515079 0.000000 4 C 3.868358 2.533594 1.519513 0.000000 5 O 4.890760 3.722952 2.370585 1.365173 0.000000 6 H 5.689865 4.437630 3.224043 1.916758 0.985430 7 O 4.281049 2.864176 2.435958 1.219268 2.263970 8 H 2.642564 2.150227 1.098668 2.142931 2.600530 9 H 2.992005 2.173049 1.097531 2.141846 2.604270 10 Cl 2.754428 1.831204 2.712297 3.360199 4.519449 11 H 2.169270 1.092626 2.148730 2.595109 3.907847 12 H 1.093921 2.172937 3.498014 4.677227 5.815227 13 H 1.095736 2.174554 2.811571 4.288998 5.132661 14 H 1.096940 2.152191 2.827339 4.058421 4.957548 6 7 8 9 10 6 H 0.000000 7 O 2.328164 0.000000 8 H 3.469151 3.055291 0.000000 9 H 3.538592 3.206527 1.735400 0.000000 10 Cl 5.152372 3.553664 3.668218 2.765989 0.000000 11 H 4.429358 2.448207 2.690050 3.038942 2.326810 12 H 6.555785 4.885083 3.695444 3.935290 2.920528 13 H 6.026166 4.925475 2.853498 2.850562 3.002085 14 H 5.726722 4.461757 2.500688 3.442824 3.729671 11 12 13 14 11 H 0.000000 12 H 2.509391 0.000000 13 H 3.084327 1.772186 0.000000 14 H 2.517757 1.774322 1.777373 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 1.954350 1.489227 0.255847 2 6 0 0.891101 0.403783 0.329752 3 6 0 -0.377465 0.713542 -0.438526 4 6 0 -1.585869 -0.058177 0.064593 5 8 0 -2.700524 0.288032 -0.643490 6 1 0 -3.481988 -0.125015 -0.207853 7 8 0 -1.649304 -0.650871 1.128221 8 1 0 -0.593610 1.789010 -0.377532 9 1 0 -0.256316 0.519839 -1.512014 10 17 0 1.560514 -1.179140 -0.302348 11 1 0 0.648111 0.160690 1.366908 12 1 0 2.860975 1.195469 0.792878 13 1 0 2.229923 1.707802 -0.781902 14 1 0 1.570083 2.410051 0.711588 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4921307 1.2549940 1.0844894 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 368.1259261569 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= 123 RedAO= T EigKep= 3.53D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998566 0.052978 0.005592 -0.005325 Ang= 6.14 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=30101346. 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) = -767.301318135 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0056 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 0.001542225 0.001717552 -0.001560241 2 6 -0.008336600 0.000840921 0.001821734 3 6 0.006199665 0.011196350 0.000708958 4 6 0.001879514 -0.041071454 0.003720521 5 8 -0.004498907 0.009069370 0.005815573 6 1 -0.003591384 0.002866925 -0.009174548 7 8 0.008705812 0.017066888 -0.004174423 8 1 -0.000475583 -0.003403814 0.005152537 9 1 -0.001682915 -0.000253430 -0.001625418 10 17 -0.002861304 0.004105714 -0.001339876 11 1 0.002702961 -0.001738681 -0.001002300 12 1 0.000214791 0.000051609 0.001235775 13 1 0.000030928 -0.000197711 0.000225988 14 1 0.000170798 -0.000250238 0.000195719 ------------------------------------------------------------------- Cartesian Forces: Max 0.041071454 RMS 0.007957914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015140214 RMS 0.004018373 Search for a local minimum. Step number 6 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 6 5 DE= 3.05D-03 DEPred=-3.48D-03 R=-8.78D-01 Trust test=-8.78D-01 RLast= 8.49D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70566. Iteration 1 RMS(Cart)= 0.09340788 RMS(Int)= 0.01578226 Iteration 2 RMS(Cart)= 0.01435419 RMS(Int)= 0.00089805 Iteration 3 RMS(Cart)= 0.00037941 RMS(Int)= 0.00081088 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00081088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87471 -0.00036 0.01370 0.00000 0.01370 2.88841 R2 2.06721 -0.00066 -0.00073 0.00000 -0.00073 2.06648 R3 2.07064 -0.00022 -0.00152 0.00000 -0.00152 2.06912 R4 2.07292 0.00026 -0.00051 0.00000 -0.00051 2.07241 R5 2.86308 0.00611 0.01578 0.00000 0.01578 2.87886 R6 3.46047 0.00461 -0.02602 0.00000 -0.02602 3.43446 R7 2.06476 -0.00101 0.00030 0.00000 0.00030 2.06506 R8 2.87146 -0.00170 -0.00766 0.00000 -0.00766 2.86380 R9 2.07618 -0.00019 -0.00284 0.00000 -0.00284 2.07334 R10 2.07403 -0.00074 -0.00068 0.00000 -0.00068 2.07335 R11 2.57980 -0.00890 -0.00909 0.00000 -0.00909 2.57071 R12 2.30408 -0.01514 -0.01083 0.00000 -0.01083 2.29325 R13 1.86219 -0.00946 -0.01107 0.00000 -0.01107 1.85112 A1 1.94315 -0.00147 -0.00706 0.00000 -0.00705 1.93610 A2 1.94349 0.00021 -0.00707 0.00000 -0.00706 1.93643 A3 1.91128 -0.00013 0.00597 0.00000 0.00596 1.91724 A4 1.88607 0.00071 0.00271 0.00000 0.00273 1.88880 A5 1.88787 0.00065 0.00270 0.00000 0.00270 1.89057 A6 1.89034 0.00009 0.00314 0.00000 0.00313 1.89347 A7 1.99841 -0.00343 -0.03403 0.00000 -0.03388 1.96453 A8 1.92252 -0.00223 -0.00712 0.00000 -0.00730 1.91522 A9 1.93939 0.00176 -0.01353 0.00000 -0.01330 1.92609 A10 1.88365 0.00432 0.03054 0.00000 0.03060 1.91425 A11 1.91838 -0.00047 -0.00446 0.00000 -0.00407 1.91431 A12 1.78916 0.00058 0.03505 0.00000 0.03512 1.82428 A13 1.97592 0.00172 0.01272 0.00000 0.01270 1.98862 A14 1.91421 0.00255 -0.00865 0.00000 -0.00865 1.90556 A15 1.94709 -0.00288 -0.01513 0.00000 -0.01513 1.93196 A16 1.89897 -0.00487 -0.01398 0.00000 -0.01399 1.88498 A17 1.89864 0.00189 0.00410 0.00000 0.00408 1.90271 A18 1.82222 0.00147 0.02164 0.00000 0.02164 1.84386 A19 1.92707 0.00065 -0.00195 0.00000 0.00169 1.92876 A20 2.18596 0.00248 0.01777 0.00000 0.02140 2.20736 A21 2.13325 0.00030 0.00925 0.00000 0.01289 2.14614 A22 1.88799 -0.00739 -0.03141 0.00000 -0.03141 1.85658 D1 -3.10112 -0.00123 -0.02515 0.00000 -0.02518 -3.12631 D2 -0.97464 0.00028 -0.01464 0.00000 -0.01468 -0.98932 D3 0.99584 0.00068 0.01599 0.00000 0.01608 1.01192 D4 -0.99500 -0.00119 -0.03122 0.00000 -0.03126 -1.02626 D5 1.13149 0.00032 -0.02070 0.00000 -0.02076 1.11073 D6 3.10196 0.00072 0.00992 0.00000 0.01000 3.11197 D7 1.09517 -0.00102 -0.02792 0.00000 -0.02796 1.06722 D8 -3.06153 0.00048 -0.01740 0.00000 -0.01745 -3.07898 D9 -1.09105 0.00089 0.01322 0.00000 0.01331 -1.07774 D10 -2.74336 0.00078 -0.08808 0.00000 -0.08800 -2.83136 D11 -0.61891 -0.00246 -0.10372 0.00000 -0.10363 -0.72254 D12 1.39125 -0.00079 -0.09124 0.00000 -0.09117 1.30009 D13 1.39224 0.00275 -0.07786 0.00000 -0.07794 1.31430 D14 -2.76650 -0.00049 -0.09349 0.00000 -0.09358 -2.86008 D15 -0.75633 0.00118 -0.08101 0.00000 -0.08111 -0.83745 D16 -0.54614 0.00009 -0.13368 0.00000 -0.13367 -0.67981 D17 1.57830 -0.00315 -0.14931 0.00000 -0.14930 1.42900 D18 -2.69471 -0.00149 -0.13683 0.00000 -0.13684 -2.83155 D19 3.11525 0.00778 -0.02508 0.00000 -0.02518 3.09007 D20 0.25851 -0.00515 -0.26494 0.00000 -0.26481 -0.00630 D21 0.98228 0.00688 -0.01236 0.00000 -0.01247 0.96981 D22 -1.87446 -0.00605 -0.25222 0.00000 -0.25210 -2.12657 D23 -0.99283 0.00669 -0.03260 0.00000 -0.03272 -1.02556 D24 2.43361 -0.00625 -0.27246 0.00000 -0.27235 2.16125 D25 -2.99669 -0.00674 -0.15582 0.00000 -0.15602 3.13048 D26 -0.12983 0.00615 0.07518 0.00000 0.07538 -0.05445 Item Value Threshold Converged? Maximum Force 0.015140 0.000450 NO RMS Force 0.004018 0.000300 NO Maximum Displacement 0.501353 0.001800 NO RMS Displacement 0.103455 0.001200 NO Predicted change in Energy=-6.802711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035129 -0.089534 0.028328 2 6 0 0.012162 0.117122 1.542601 3 6 0 1.406376 0.097926 2.156303 4 6 0 1.415569 -0.127737 3.654837 5 8 0 2.692568 -0.196926 4.118597 6 1 0 2.627864 -0.332170 5.086628 7 8 0 0.445129 -0.280137 4.367358 8 1 0 1.994773 -0.701782 1.689373 9 1 0 1.941712 1.028913 1.931657 10 17 0 -0.807530 1.691087 1.934792 11 1 0 -0.610845 -0.642865 2.020573 12 1 0 -0.976323 -0.055623 -0.385956 13 1 0 0.632673 0.685028 -0.463472 14 1 0 0.471633 -1.067573 -0.207451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528482 0.000000 3 C 2.538452 1.523428 0.000000 4 C 3.880547 2.547753 1.515458 0.000000 5 O 4.878915 3.730812 2.364704 1.360363 0.000000 6 H 5.689248 4.427628 3.203719 1.887188 0.979572 7 O 4.362523 2.885225 2.440428 1.213535 2.262695 8 H 2.640856 2.150091 1.097163 2.127922 2.577387 9 H 2.916957 2.169306 1.097172 2.141031 2.617092 10 Cl 2.741403 1.817435 2.736532 3.347961 4.536990 11 H 2.166218 1.092783 2.153225 2.653777 3.938668 12 H 1.093534 2.174000 3.487680 4.696207 5.811345 13 H 1.094930 2.175289 2.794016 4.270126 5.100624 14 H 1.096671 2.162706 2.796331 4.085533 4.940169 6 7 8 9 10 6 H 0.000000 7 O 2.298780 0.000000 8 H 3.475451 3.122624 0.000000 9 H 3.503883 3.144203 1.748377 0.000000 10 Cl 5.082280 3.372277 3.693095 2.827863 0.000000 11 H 4.470622 2.598856 2.627244 3.052588 2.343795 12 H 6.558645 4.966379 3.681293 3.881040 2.909529 13 H 5.984905 4.929871 2.900569 2.751087 2.972878 14 H 5.763456 4.642158 2.460020 3.336490 3.719632 11 12 13 14 11 H 0.000000 12 H 2.503958 0.000000 13 H 3.078980 1.772975 0.000000 14 H 2.513210 1.775523 1.778508 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 1.992313 1.463855 0.260144 2 6 0 0.908324 0.391394 0.365277 3 6 0 -0.383407 0.795495 -0.333983 4 6 0 -1.592229 -0.013115 0.092055 5 8 0 -2.714501 0.446685 -0.524124 6 1 0 -3.451020 -0.120802 -0.215806 7 8 0 -1.606769 -0.916464 0.902250 8 1 0 -0.591359 1.852204 -0.124492 9 1 0 -0.272669 0.726039 -1.423341 10 17 0 1.520294 -1.170346 -0.334389 11 1 0 0.702699 0.160197 1.413343 12 1 0 2.911298 1.140439 0.756820 13 1 0 2.227408 1.681542 -0.786859 14 1 0 1.648789 2.388732 0.738976 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5251372 1.2941510 1.0709389 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 369.1860927553 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= 123 RedAO= T EigKep= 3.39D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009636 0.001305 -0.001031 Ang= 1.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999032 -0.043574 -0.004340 0.004290 Ang= -5.04 deg. Keep R1 ints in memory in canonical form, NReq=30101346. 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) = -767.305002301 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0055 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 -0.000405059 0.002045006 0.001277286 2 6 -0.000564952 -0.005644653 -0.002826577 3 6 0.000832251 0.001871048 -0.000612910 4 6 -0.002245790 -0.004758259 0.004932178 5 8 -0.003212981 0.002324196 0.002766551 6 1 -0.000378921 -0.000089707 -0.003551202 7 8 0.006747296 0.001483585 -0.004708071 8 1 0.000579561 -0.001412896 0.001219178 9 1 -0.000043021 -0.000587299 0.000370560 10 17 -0.002334837 0.004389485 0.000245983 11 1 0.000621311 0.000625558 0.000446355 12 1 0.000107641 0.000056565 0.000403762 13 1 0.000201495 -0.000112183 -0.000277675 14 1 0.000096005 -0.000190446 0.000314583 ------------------------------------------------------------------- Cartesian Forces: Max 0.006747296 RMS 0.002386841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008344039 RMS 0.001579682 Search for a local minimum. Step number 7 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00237 0.00320 0.00428 0.03608 Eigenvalues --- 0.03660 0.04746 0.04922 0.05285 0.05448 Eigenvalues --- 0.05573 0.09206 0.09629 0.13394 0.15274 Eigenvalues --- 0.15925 0.16004 0.16212 0.17721 0.21383 Eigenvalues --- 0.24028 0.24254 0.26223 0.27517 0.28594 Eigenvalues --- 0.29048 0.34758 0.34766 0.34812 0.34813 Eigenvalues --- 0.34813 0.34822 0.36745 0.42524 0.45721 Eigenvalues --- 0.82056 RFO step: Lambda=-1.53359132D-03 EMin= 1.88781863D-03 Quartic linear search produced a step of 0.00088. Iteration 1 RMS(Cart)= 0.08106658 RMS(Int)= 0.01028166 Iteration 2 RMS(Cart)= 0.01227403 RMS(Int)= 0.00022263 Iteration 3 RMS(Cart)= 0.00023708 RMS(Int)= 0.00007622 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88841 -0.00194 -0.00001 -0.01307 -0.01307 2.87534 R2 2.06648 -0.00025 0.00000 -0.00034 -0.00034 2.06614 R3 2.06912 0.00016 0.00000 0.00124 0.00124 2.07036 R4 2.07241 0.00014 0.00000 0.00074 0.00074 2.07315 R5 2.87886 0.00226 -0.00001 0.00120 0.00119 2.88005 R6 3.43446 0.00491 0.00001 0.02912 0.02913 3.46359 R7 2.06506 -0.00060 0.00000 -0.00181 -0.00181 2.06325 R8 2.86380 -0.00039 0.00000 0.00241 0.00241 2.86621 R9 2.07334 0.00082 0.00000 0.00394 0.00394 2.07728 R10 2.07335 -0.00060 0.00000 -0.00147 -0.00147 2.07188 R11 2.57071 -0.00376 0.00000 -0.00658 -0.00657 2.56414 R12 2.29325 -0.00834 0.00000 -0.00797 -0.00797 2.28528 R13 1.85112 -0.00347 0.00000 -0.00441 -0.00440 1.84672 A1 1.93610 -0.00046 0.00000 0.00041 0.00040 1.93650 A2 1.93643 0.00057 0.00000 0.00755 0.00755 1.94398 A3 1.91724 -0.00054 0.00000 -0.00684 -0.00684 1.91040 A4 1.88880 0.00008 0.00000 0.00052 0.00051 1.88931 A5 1.89057 0.00037 0.00000 -0.00017 -0.00018 1.89040 A6 1.89347 -0.00001 0.00000 -0.00158 -0.00157 1.89190 A7 1.96453 0.00033 0.00001 0.01577 0.01564 1.98018 A8 1.91522 -0.00128 0.00000 -0.00737 -0.00724 1.90798 A9 1.92609 0.00075 0.00001 0.01566 0.01550 1.94159 A10 1.91425 0.00064 -0.00001 -0.01344 -0.01342 1.90083 A11 1.91431 -0.00062 0.00000 0.00112 0.00077 1.91508 A12 1.82428 0.00017 -0.00001 -0.01417 -0.01417 1.81011 A13 1.98862 0.00015 0.00000 -0.00599 -0.00598 1.98264 A14 1.90556 0.00141 0.00000 0.01709 0.01707 1.92263 A15 1.93196 -0.00041 0.00001 0.00443 0.00438 1.93634 A16 1.88498 -0.00149 0.00001 -0.00606 -0.00603 1.87895 A17 1.90271 0.00013 0.00000 -0.00600 -0.00600 1.89671 A18 1.84386 0.00019 -0.00001 -0.00351 -0.00361 1.84024 A19 1.92876 0.00101 0.00000 0.00908 0.00891 1.93767 A20 2.20736 -0.00034 0.00000 -0.00490 -0.00508 2.20229 A21 2.14614 -0.00062 0.00000 -0.00281 -0.00298 2.14316 A22 1.85658 -0.00113 0.00001 0.00826 0.00827 1.86485 D1 -3.12631 -0.00012 0.00001 0.02530 0.02539 -3.10091 D2 -0.98932 0.00000 0.00001 0.01361 0.01363 -0.97569 D3 1.01192 -0.00010 -0.00001 0.00113 0.00102 1.01294 D4 -1.02626 0.00006 0.00001 0.03127 0.03138 -0.99488 D5 1.11073 0.00018 0.00001 0.01958 0.01961 1.13034 D6 3.11197 0.00008 0.00000 0.00710 0.00700 3.11897 D7 1.06722 0.00006 0.00001 0.02967 0.02976 1.09697 D8 -3.07898 0.00018 0.00001 0.01797 0.01799 -3.06099 D9 -1.07774 0.00008 0.00000 0.00550 0.00538 -1.07236 D10 -2.83136 -0.00027 0.00003 -0.00854 -0.00852 -2.83988 D11 -0.72254 -0.00105 0.00004 -0.00794 -0.00795 -0.73049 D12 1.30009 -0.00023 0.00003 0.00040 0.00043 1.30052 D13 1.31430 0.00069 0.00003 -0.00026 -0.00019 1.31410 D14 -2.86008 -0.00010 0.00003 0.00034 0.00039 -2.85969 D15 -0.83745 0.00073 0.00003 0.00867 0.00877 -0.82868 D16 -0.67981 0.00047 0.00005 0.02353 0.02357 -0.65624 D17 1.42900 -0.00032 0.00006 0.02413 0.02414 1.45315 D18 -2.83155 0.00051 0.00005 0.03246 0.03252 -2.79903 D19 3.09007 0.00174 0.00001 0.23507 0.23506 -2.95805 D20 -0.00630 0.00046 0.00010 0.20157 0.20166 0.19536 D21 0.96981 0.00092 0.00000 0.22156 0.22157 1.19138 D22 -2.12657 -0.00037 0.00009 0.18806 0.18817 -1.93840 D23 -1.02556 0.00141 0.00001 0.23194 0.23195 -0.79361 D24 2.16125 0.00013 0.00010 0.19844 0.19855 2.35980 D25 3.13048 -0.00010 0.00006 0.12379 0.12382 -3.02889 D26 -0.05445 0.00114 -0.00003 0.15582 0.15581 0.10136 Item Value Threshold Converged? Maximum Force 0.008344 0.000450 NO RMS Force 0.001580 0.000300 NO Maximum Displacement 0.403460 0.001800 NO RMS Displacement 0.088824 0.001200 NO Predicted change in Energy=-1.014647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017468 -0.076969 0.025371 2 6 0 0.025282 0.111899 1.535148 3 6 0 1.420382 0.056661 2.146210 4 6 0 1.417877 -0.172913 3.645466 5 8 0 2.655655 0.014921 4.168687 6 1 0 2.608600 -0.247691 5.108805 7 8 0 0.464659 -0.493639 4.317005 8 1 0 2.003782 -0.753326 1.685871 9 1 0 1.978410 0.975969 1.932779 10 17 0 -0.740758 1.724887 1.948425 11 1 0 -0.622104 -0.615980 2.028271 12 1 0 -0.996387 0.010771 -0.374406 13 1 0 0.648532 0.666812 -0.473489 14 1 0 0.399493 -1.075674 -0.219976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521565 0.000000 3 C 2.546366 1.524058 0.000000 4 C 3.882710 2.544382 1.516733 0.000000 5 O 4.912793 3.723411 2.370243 1.356884 0.000000 6 H 5.708276 4.424236 3.206472 1.888061 0.977242 7 O 4.334941 2.880704 2.434869 1.209320 2.254128 8 H 2.675848 2.164670 1.099249 2.126071 2.679462 9 H 2.931242 2.172427 1.096392 2.137153 2.526174 10 Cl 2.742212 1.832851 2.737265 3.337858 4.403313 11 H 2.170529 1.091827 2.153626 2.640673 3.965239 12 H 1.093354 2.168047 3.492332 4.692737 5.828989 13 H 1.095588 2.175084 2.798367 4.273502 5.099343 14 H 1.097064 2.151935 2.814824 4.098015 5.053714 6 7 8 9 10 6 H 0.000000 7 O 2.298679 0.000000 8 H 3.512542 3.059281 0.000000 9 H 3.461448 3.183665 1.747018 0.000000 10 Cl 5.009717 3.461944 3.707152 2.820460 0.000000 11 H 4.479150 2.536597 2.651675 3.050590 2.345231 12 H 6.567217 4.939476 3.718817 3.886403 2.898117 13 H 5.986668 4.932473 2.918275 2.766637 2.985853 14 H 5.827660 4.574626 2.511953 3.366983 3.720923 11 12 13 14 11 H 0.000000 12 H 2.511127 0.000000 13 H 3.085267 1.773687 0.000000 14 H 2.511890 1.775582 1.778355 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 2.044964 1.413752 0.209263 2 6 0 0.920223 0.399553 0.355956 3 6 0 -0.367507 0.816185 -0.344702 4 6 0 -1.589442 0.050147 0.124916 5 8 0 -2.654304 0.291137 -0.680769 6 1 0 -3.426017 -0.143541 -0.267834 7 8 0 -1.649211 -0.676645 1.089620 8 1 0 -0.560245 1.885580 -0.178589 9 1 0 -0.277317 0.701222 -1.431314 10 17 0 1.467600 -1.214648 -0.317894 11 1 0 0.715292 0.185260 1.406750 12 1 0 2.959104 1.056230 0.690873 13 1 0 2.267922 1.613303 -0.844673 14 1 0 1.750747 2.357205 0.685583 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4654711 1.2839291 1.0969799 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 369.1524810624 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= 123 RedAO= T EigKep= 3.43D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999317 0.035590 0.000842 0.009864 Ang= 4.23 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=30101346. 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) = -767.305686589 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0055 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 0.000522055 0.000224395 -0.000857165 2 6 -0.001510881 -0.000671460 0.000970653 3 6 0.002851962 0.002630023 0.000227132 4 6 0.000003030 0.002062837 0.002749593 5 8 0.001078061 -0.002940100 -0.001358859 6 1 -0.001728827 0.002429462 -0.001119811 7 8 0.000149129 -0.002485249 -0.001124683 8 1 -0.001334424 -0.001407806 0.000596224 9 1 -0.000367318 -0.000545965 -0.000339156 10 17 -0.000668077 0.001607500 0.000050788 11 1 0.000901305 -0.000467371 -0.000276016 12 1 0.000101772 -0.000095658 0.000304647 13 1 -0.000114239 -0.000197090 0.000370524 14 1 0.000116453 -0.000143518 -0.000193869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940100 RMS 0.001291844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002515235 RMS 0.000774369 Search for a local minimum. Step number 8 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -6.84D-04 DEPred=-1.01D-03 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 3.5676D-01 1.7023D+00 Trust test= 6.74D-01 RLast= 5.67D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00237 0.00371 0.00968 0.03572 Eigenvalues --- 0.04032 0.04320 0.05153 0.05280 0.05401 Eigenvalues --- 0.05608 0.09326 0.09827 0.13020 0.15482 Eigenvalues --- 0.15923 0.15994 0.16165 0.17630 0.21117 Eigenvalues --- 0.24040 0.24126 0.25685 0.27509 0.28560 Eigenvalues --- 0.28664 0.34747 0.34768 0.34809 0.34812 Eigenvalues --- 0.34813 0.34826 0.36615 0.41778 0.44142 Eigenvalues --- 0.77686 RFO step: Lambda=-1.47628194D-03 EMin= 1.23793291D-03 Quartic linear search produced a step of -0.10662. Iteration 1 RMS(Cart)= 0.10695661 RMS(Int)= 0.00673316 Iteration 2 RMS(Cart)= 0.01067088 RMS(Int)= 0.00010953 Iteration 3 RMS(Cart)= 0.00012029 RMS(Int)= 0.00003219 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87534 0.00039 0.00139 -0.00693 -0.00553 2.86981 R2 2.06614 -0.00021 0.00004 -0.00107 -0.00104 2.06510 R3 2.07036 -0.00037 -0.00013 -0.00013 -0.00026 2.07010 R4 2.07315 0.00021 -0.00008 0.00096 0.00088 2.07403 R5 2.88005 0.00046 -0.00013 0.00666 0.00653 2.88658 R6 3.46359 0.00171 -0.00311 0.02341 0.02031 3.48389 R7 2.06325 -0.00035 0.00019 -0.00245 -0.00226 2.06100 R8 2.86621 -0.00070 -0.00026 -0.00280 -0.00305 2.86316 R9 2.07728 0.00008 -0.00042 0.00291 0.00249 2.07977 R10 2.07188 -0.00058 0.00016 -0.00287 -0.00271 2.06917 R11 2.56414 -0.00162 0.00070 -0.01146 -0.01076 2.55338 R12 2.28528 -0.00008 0.00085 -0.01073 -0.00988 2.27541 R13 1.84672 -0.00165 0.00047 -0.01042 -0.00995 1.83677 A1 1.93650 -0.00031 -0.00004 -0.00356 -0.00360 1.93290 A2 1.94398 -0.00031 -0.00080 0.00345 0.00265 1.94663 A3 1.91040 0.00031 0.00073 -0.00299 -0.00226 1.90814 A4 1.88931 0.00030 -0.00005 0.00262 0.00257 1.89188 A5 1.89040 0.00002 0.00002 0.00100 0.00101 1.89141 A6 1.89190 0.00000 0.00017 -0.00046 -0.00030 1.89160 A7 1.98018 -0.00094 -0.00167 -0.00005 -0.00172 1.97846 A8 1.90798 -0.00013 0.00077 -0.00822 -0.00747 1.90050 A9 1.94159 0.00044 -0.00165 0.01072 0.00909 1.95068 A10 1.90083 0.00069 0.00143 -0.00188 -0.00048 1.90035 A11 1.91508 -0.00016 -0.00008 -0.00419 -0.00423 1.91084 A12 1.81011 0.00022 0.00151 0.00364 0.00517 1.81528 A13 1.98264 -0.00034 0.00064 -0.00798 -0.00737 1.97527 A14 1.92263 -0.00035 -0.00182 0.00805 0.00611 1.92874 A15 1.93634 -0.00015 -0.00047 0.00237 0.00189 1.93823 A16 1.87895 -0.00037 0.00064 -0.01695 -0.01631 1.86264 A17 1.89671 0.00073 0.00064 0.00425 0.00492 1.90163 A18 1.84024 0.00055 0.00039 0.01113 0.01151 1.85175 A19 1.93767 -0.00101 -0.00095 0.00321 0.00218 1.93985 A20 2.20229 -0.00045 0.00054 -0.00533 -0.00487 2.19742 A21 2.14316 0.00145 0.00032 0.00243 0.00267 2.14583 A22 1.86485 -0.00231 -0.00088 -0.01223 -0.01311 1.85174 D1 -3.10091 -0.00024 -0.00271 0.00723 0.00451 -3.09640 D2 -0.97569 -0.00010 -0.00145 -0.00120 -0.00264 -0.97833 D3 1.01294 0.00034 -0.00011 0.00438 0.00428 1.01722 D4 -0.99488 -0.00028 -0.00335 0.01047 0.00710 -0.98778 D5 1.13034 -0.00014 -0.00209 0.00204 -0.00005 1.13029 D6 3.11897 0.00030 -0.00075 0.00762 0.00688 3.12585 D7 1.09697 -0.00028 -0.00317 0.01012 0.00693 1.10390 D8 -3.06099 -0.00013 -0.00192 0.00169 -0.00022 -3.06122 D9 -1.07236 0.00031 -0.00057 0.00727 0.00670 -1.06566 D10 -2.83988 0.00042 0.00091 -0.03170 -0.03078 -2.87066 D11 -0.73049 -0.00055 0.00085 -0.05321 -0.05238 -0.78287 D12 1.30052 -0.00017 -0.00005 -0.03323 -0.03326 1.26727 D13 1.31410 0.00073 0.00002 -0.01976 -0.01973 1.29437 D14 -2.85969 -0.00024 -0.00004 -0.04126 -0.04133 -2.90102 D15 -0.82868 0.00014 -0.00093 -0.02128 -0.02221 -0.85089 D16 -0.65624 0.00018 -0.00251 -0.02088 -0.02338 -0.67962 D17 1.45315 -0.00079 -0.00257 -0.04238 -0.04498 1.40817 D18 -2.79903 -0.00041 -0.00347 -0.02240 -0.02586 -2.82488 D19 -2.95805 -0.00032 -0.02506 0.21926 0.19424 -2.76382 D20 0.19536 0.00045 -0.02150 0.19011 0.16868 0.36404 D21 1.19138 0.00061 -0.02362 0.22640 0.20269 1.39407 D22 -1.93840 0.00138 -0.02006 0.19725 0.17714 -1.76126 D23 -0.79361 -0.00021 -0.02473 0.21993 0.19520 -0.59841 D24 2.35980 0.00056 -0.02117 0.19078 0.16964 2.52944 D25 -3.02889 -0.00176 -0.01320 -0.21191 -0.22516 3.02914 D26 0.10136 -0.00252 -0.01661 -0.18398 -0.20055 -0.09919 Item Value Threshold Converged? Maximum Force 0.002515 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.530351 0.001800 NO RMS Displacement 0.109879 0.001200 NO Predicted change in Energy=-1.002112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005172 -0.040768 0.028294 2 6 0 0.035984 0.098945 1.540177 3 6 0 1.440161 -0.015699 2.130465 4 6 0 1.440371 -0.250885 3.627218 5 8 0 2.618813 0.114807 4.177915 6 1 0 2.503811 0.032959 5.139585 7 8 0 0.523815 -0.689664 4.273156 8 1 0 1.981221 -0.860106 1.677172 9 1 0 2.033368 0.878043 1.910777 10 17 0 -0.673896 1.736260 2.002903 11 1 0 -0.622934 -0.621400 2.026398 12 1 0 -1.010430 0.093263 -0.352244 13 1 0 0.656015 0.694812 -0.456824 14 1 0 0.349420 -1.044839 -0.250824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518638 0.000000 3 C 2.545378 1.527513 0.000000 4 C 3.880232 2.539768 1.515117 0.000000 5 O 4.906595 3.691736 2.366073 1.351193 0.000000 6 H 5.689810 4.364661 3.191947 1.870489 0.971975 7 O 4.325380 2.886010 2.425910 1.204092 2.246166 8 H 2.700904 2.173129 1.100565 2.113373 2.758749 9 H 2.915739 2.175748 1.094957 2.138292 2.462761 10 Cl 2.741906 1.843597 2.748613 3.325248 4.266348 11 H 2.173493 1.090633 2.152688 2.637638 3.959792 12 H 1.092805 2.162469 3.490145 4.686254 5.804671 13 H 1.095451 2.174284 2.795314 4.264851 5.066536 14 H 1.097531 2.148062 2.814140 4.106062 5.109662 6 7 8 9 10 6 H 0.000000 7 O 2.278875 0.000000 8 H 3.613720 2.981982 0.000000 9 H 3.370562 3.212054 1.754552 0.000000 10 Cl 4.778895 3.531808 3.727850 2.841532 0.000000 11 H 4.460567 2.523413 2.638288 3.052480 2.358328 12 H 6.520254 4.935707 3.738638 3.873222 2.891265 13 H 5.930616 4.930209 2.954298 2.745216 2.983880 14 H 5.904199 4.541250 2.532601 3.347488 3.723034 11 12 13 14 11 H 0.000000 12 H 2.513729 0.000000 13 H 3.087801 1.774778 0.000000 14 H 2.512073 1.776163 1.778433 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 2.087633 1.367056 0.116579 2 6 0 0.927998 0.412658 0.341599 3 6 0 -0.354197 0.838975 -0.370810 4 6 0 -1.586688 0.120030 0.138760 5 8 0 -2.580393 0.147707 -0.776393 6 1 0 -3.288656 -0.415943 -0.422280 7 8 0 -1.694391 -0.426893 1.206053 8 1 0 -0.534314 1.915428 -0.229205 9 1 0 -0.273628 0.684249 -1.451781 10 17 0 1.411257 -1.264365 -0.252460 11 1 0 0.723465 0.267925 1.403060 12 1 0 2.992676 0.998749 0.605934 13 1 0 2.299990 1.497319 -0.950167 14 1 0 1.838908 2.347643 0.542205 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3995460 1.2921700 1.1208570 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 369.6015321040 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= 123 RedAO= T EigKep= 3.44D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998979 0.044171 0.002553 0.009170 Ang= 5.18 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=30101346. 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) = -767.305699105 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0055 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 0.000073119 -0.001019262 -0.001474264 2 6 0.001285277 0.001163356 0.001686405 3 6 0.002715862 0.000293384 -0.000460121 4 6 0.002503127 0.007755766 -0.004036200 5 8 0.002483309 0.003087991 -0.001968710 6 1 0.001001253 -0.003173307 0.003705903 7 8 -0.007606657 -0.005004154 0.004752798 8 1 -0.002450919 -0.000394763 -0.001541325 9 1 -0.000332854 -0.000664893 -0.000536040 10 17 0.000813809 -0.001494800 0.000236952 11 1 -0.000158411 -0.000420773 -0.000247236 12 1 -0.000081642 -0.000107098 -0.000356514 13 1 -0.000222586 -0.000103897 0.000542614 14 1 -0.000022686 0.000082450 -0.000304261 ------------------------------------------------------------------- Cartesian Forces: Max 0.007755766 RMS 0.002500096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010163255 RMS 0.001795109 Search for a local minimum. Step number 9 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.25D-05 DEPred=-1.00D-03 R= 1.25D-02 Trust test= 1.25D-02 RLast= 5.56D-01 DXMaxT set to 1.78D-01 ITU= -1 1 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00238 0.00371 0.02127 0.03541 Eigenvalues --- 0.03785 0.04488 0.05143 0.05191 0.05399 Eigenvalues --- 0.05633 0.09291 0.09785 0.13224 0.15237 Eigenvalues --- 0.15923 0.16006 0.16178 0.17573 0.21124 Eigenvalues --- 0.24033 0.24110 0.25496 0.27515 0.28547 Eigenvalues --- 0.28835 0.34707 0.34767 0.34800 0.34812 Eigenvalues --- 0.34813 0.34832 0.36652 0.42358 0.44662 Eigenvalues --- 0.81824 RFO step: Lambda=-4.85673373D-04 EMin= 1.63690001D-03 Quartic linear search produced a step of -0.49493. Iteration 1 RMS(Cart)= 0.03004839 RMS(Int)= 0.00196776 Iteration 2 RMS(Cart)= 0.00188415 RMS(Int)= 0.00006991 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00006985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86981 0.00169 0.00274 0.00256 0.00529 2.87510 R2 2.06510 0.00019 0.00051 -0.00019 0.00032 2.06543 R3 2.07010 -0.00044 0.00013 -0.00120 -0.00107 2.06903 R4 2.07403 -0.00001 -0.00044 0.00050 0.00007 2.07410 R5 2.88658 -0.00172 -0.00323 -0.00213 -0.00536 2.88122 R6 3.48389 -0.00158 -0.01005 0.00446 -0.00559 3.47830 R7 2.06100 0.00026 0.00112 -0.00049 0.00063 2.06163 R8 2.86316 0.00201 0.00151 0.00162 0.00313 2.86629 R9 2.07977 -0.00026 -0.00123 -0.00020 -0.00143 2.07834 R10 2.06917 -0.00062 0.00134 -0.00181 -0.00047 2.06870 R11 2.55338 0.00372 0.00532 0.00033 0.00566 2.55904 R12 2.27541 0.01016 0.00489 0.00595 0.01084 2.28625 R13 1.83677 0.00381 0.00493 0.00091 0.00583 1.84260 A1 1.93290 0.00050 0.00178 0.00030 0.00208 1.93498 A2 1.94663 -0.00075 -0.00131 -0.00309 -0.00440 1.94223 A3 1.90814 0.00050 0.00112 0.00262 0.00374 1.91188 A4 1.89188 0.00005 -0.00127 0.00080 -0.00047 1.89141 A5 1.89141 -0.00036 -0.00050 -0.00036 -0.00087 1.89054 A6 1.89160 0.00006 0.00015 -0.00024 -0.00009 1.89151 A7 1.97846 0.00003 0.00085 -0.00221 -0.00138 1.97708 A8 1.90050 0.00085 0.00370 0.00334 0.00705 1.90755 A9 1.95068 -0.00040 -0.00450 -0.00104 -0.00555 1.94512 A10 1.90035 -0.00067 0.00024 0.00054 0.00078 1.90113 A11 1.91084 0.00019 0.00210 -0.00398 -0.00191 1.90893 A12 1.81528 -0.00002 -0.00256 0.00402 0.00147 1.81675 A13 1.97527 -0.00095 0.00365 -0.00605 -0.00246 1.97281 A14 1.92874 -0.00239 -0.00302 -0.01767 -0.02066 1.90808 A15 1.93823 0.00060 -0.00093 0.00587 0.00492 1.94315 A16 1.86264 0.00188 0.00807 -0.00543 0.00252 1.86516 A17 1.90163 0.00060 -0.00243 0.01568 0.01320 1.91483 A18 1.85175 0.00041 -0.00570 0.00834 0.00262 1.85438 A19 1.93985 0.00069 -0.00108 -0.00093 -0.00229 1.93756 A20 2.19742 -0.00100 0.00241 -0.00330 -0.00116 2.19625 A21 2.14583 0.00034 -0.00132 0.00465 0.00304 2.14888 A22 1.85174 0.00090 0.00649 -0.00830 -0.00181 1.84993 D1 -3.09640 0.00012 -0.00223 -0.01365 -0.01587 -3.11228 D2 -0.97833 -0.00010 0.00131 -0.01205 -0.01074 -0.98907 D3 1.01722 0.00016 -0.00212 -0.00576 -0.00789 1.00933 D4 -0.98778 0.00002 -0.00352 -0.01451 -0.01802 -1.00580 D5 1.13029 -0.00021 0.00002 -0.01291 -0.01289 1.11741 D6 3.12585 0.00005 -0.00340 -0.00663 -0.01004 3.11581 D7 1.10390 -0.00006 -0.00343 -0.01504 -0.01846 1.08544 D8 -3.06122 -0.00028 0.00011 -0.01344 -0.01333 -3.07454 D9 -1.06566 -0.00002 -0.00332 -0.00716 -0.01048 -1.07614 D10 -2.87066 0.00038 0.01523 -0.00364 0.01156 -2.85910 D11 -0.78287 0.00045 0.02592 -0.02711 -0.00114 -0.78401 D12 1.26727 -0.00017 0.01646 -0.02423 -0.00779 1.25948 D13 1.29437 -0.00025 0.00977 -0.00681 0.00291 1.29729 D14 -2.90102 -0.00018 0.02046 -0.03029 -0.00979 -2.91081 D15 -0.85089 -0.00080 0.01099 -0.02741 -0.01643 -0.86732 D16 -0.67962 0.00002 0.01157 -0.00978 0.00176 -0.67786 D17 1.40817 0.00010 0.02226 -0.03326 -0.01094 1.39723 D18 -2.82488 -0.00052 0.01280 -0.03038 -0.01759 -2.84247 D19 -2.76382 -0.00217 -0.09613 0.08835 -0.00781 -2.77162 D20 0.36404 0.00038 -0.08349 0.12247 0.03891 0.40295 D21 1.39407 0.00012 -0.10032 0.11795 0.01772 1.41178 D22 -1.76126 0.00267 -0.08767 0.15206 0.06443 -1.69683 D23 -0.59841 -0.00161 -0.09661 0.10345 0.00685 -0.59156 D24 2.52944 0.00094 -0.08396 0.13756 0.05356 2.58300 D25 3.02914 0.00403 0.11144 0.02883 0.14034 -3.11370 D26 -0.09919 0.00157 0.09926 -0.00403 0.09516 -0.00403 Item Value Threshold Converged? Maximum Force 0.010163 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.166327 0.001800 NO RMS Displacement 0.030003 0.001200 NO Predicted change in Energy=-6.392547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008749 -0.050702 0.028502 2 6 0 0.035187 0.113209 1.540855 3 6 0 1.435739 0.007221 2.134035 4 6 0 1.429457 -0.220631 3.633586 5 8 0 2.611058 0.144539 4.185212 6 1 0 2.536432 -0.055058 5.136704 7 8 0 0.520039 -0.696720 4.273886 8 1 0 1.958020 -0.849318 1.683323 9 1 0 2.036421 0.891292 1.897414 10 17 0 -0.680304 1.749106 1.987915 11 1 0 -0.621164 -0.606863 2.031676 12 1 0 -1.007615 0.061464 -0.357530 13 1 0 0.648133 0.690005 -0.462736 14 1 0 0.370739 -1.051815 -0.238678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521440 0.000000 3 C 2.544194 1.524678 0.000000 4 C 3.878649 2.536723 1.516776 0.000000 5 O 4.907991 3.691710 2.368029 1.354187 0.000000 6 H 5.699380 4.383454 3.198660 1.874079 0.975062 7 O 4.324586 2.891458 2.431667 1.209829 2.255647 8 H 2.678783 2.155004 1.099808 2.116165 2.770137 9 H 2.914042 2.176577 1.094710 2.149203 2.474241 10 Cl 2.748345 1.840638 2.744659 3.322528 4.270342 11 H 2.172283 1.090965 2.149052 2.630654 3.955955 12 H 1.092976 2.166559 3.490103 4.684859 5.808460 13 H 1.094886 2.173194 2.798166 4.268440 5.074843 14 H 1.097565 2.153281 2.808122 4.099535 5.101088 6 7 8 9 10 6 H 0.000000 7 O 2.285175 0.000000 8 H 3.590439 2.966832 0.000000 9 H 3.411538 3.235555 1.755478 0.000000 10 Cl 4.849461 3.556481 3.715553 2.850374 0.000000 11 H 4.462746 2.517523 2.613872 3.053728 2.357117 12 H 6.539148 4.935442 3.713434 3.878085 2.907985 13 H 5.956049 4.937105 2.948031 2.745572 2.981967 14 H 5.880348 4.528976 2.500911 3.333625 3.729285 11 12 13 14 11 H 0.000000 12 H 2.510839 0.000000 13 H 3.084651 1.774158 0.000000 14 H 2.517214 1.775774 1.777945 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 2.079183 1.378895 0.116276 2 6 0 0.925991 0.410728 0.334403 3 6 0 -0.352768 0.824832 -0.385275 4 6 0 -1.583659 0.103221 0.129309 5 8 0 -2.579444 0.126842 -0.788120 6 1 0 -3.335711 -0.329889 -0.375565 7 8 0 -1.702833 -0.403545 1.221404 8 1 0 -0.525380 1.899995 -0.230974 9 1 0 -0.265522 0.680756 -1.466949 10 17 0 1.420936 -1.264971 -0.244395 11 1 0 0.715600 0.273650 1.396077 12 1 0 2.981960 1.029731 0.623894 13 1 0 2.305010 1.494436 -0.948819 14 1 0 1.813870 2.363395 0.522500 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3884584 1.2867149 1.1194108 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 369.1691916866 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= 123 RedAO= T EigKep= 3.44D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004721 0.000803 -0.001096 Ang= 0.56 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=30101346. 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) = -767.306393270 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0055 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 -0.000079329 0.000098141 -0.000449313 2 6 -0.000357856 0.000441110 0.000155813 3 6 0.000875720 0.001103215 0.000147834 4 6 0.000586136 0.001166028 -0.000552557 5 8 -0.000846425 -0.000145459 -0.000140674 6 1 0.000414728 -0.000238816 0.001183793 7 8 0.000345456 -0.000251220 -0.000218565 8 1 -0.000827533 -0.000730442 -0.000009778 9 1 -0.000327991 -0.000423748 0.000020663 10 17 0.000360396 -0.000960734 -0.000194301 11 1 -0.000005089 -0.000218974 -0.000034336 12 1 -0.000061913 0.000009097 -0.000086914 13 1 0.000018301 0.000047110 0.000058976 14 1 -0.000094601 0.000104690 0.000119360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183793 RMS 0.000485370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001457454 RMS 0.000381383 Search for a local minimum. Step number 10 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -6.94D-04 DEPred=-6.39D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 3.0000D-01 6.1066D-01 Trust test= 1.09D+00 RLast= 2.04D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 1 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.00240 0.00374 0.02113 0.03527 Eigenvalues --- 0.03607 0.04503 0.04927 0.05278 0.05415 Eigenvalues --- 0.05610 0.09075 0.09724 0.13066 0.15520 Eigenvalues --- 0.15955 0.15998 0.16222 0.17602 0.21136 Eigenvalues --- 0.24026 0.24167 0.26374 0.27543 0.28668 Eigenvalues --- 0.28769 0.34651 0.34770 0.34797 0.34812 Eigenvalues --- 0.34814 0.34843 0.36709 0.42107 0.44517 Eigenvalues --- 0.83770 RFO step: Lambda=-1.86117610D-04 EMin= 1.32484074D-03 Quartic linear search produced a step of 0.10496. Iteration 1 RMS(Cart)= 0.04448240 RMS(Int)= 0.00085234 Iteration 2 RMS(Cart)= 0.00118647 RMS(Int)= 0.00002186 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00002185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87510 0.00033 0.00056 -0.00017 0.00039 2.87549 R2 2.06543 0.00009 0.00003 0.00026 0.00029 2.06572 R3 2.06903 0.00002 -0.00011 0.00000 -0.00011 2.06893 R4 2.07410 -0.00016 0.00001 -0.00030 -0.00029 2.07381 R5 2.88122 0.00034 -0.00056 0.00311 0.00255 2.88377 R6 3.47830 -0.00104 -0.00059 0.00157 0.00098 3.47928 R7 2.06163 0.00013 0.00007 0.00013 0.00019 2.06182 R8 2.86629 0.00019 0.00033 0.00325 0.00357 2.86987 R9 2.07834 0.00018 -0.00015 0.00115 0.00100 2.07933 R10 2.06870 -0.00053 -0.00005 -0.00242 -0.00247 2.06623 R11 2.55904 -0.00006 0.00059 -0.00162 -0.00103 2.55801 R12 2.28625 -0.00028 0.00114 -0.00121 -0.00007 2.28618 R13 1.84260 0.00117 0.00061 0.00291 0.00352 1.84612 A1 1.93498 0.00011 0.00022 0.00106 0.00128 1.93626 A2 1.94223 -0.00010 -0.00046 -0.00042 -0.00089 1.94135 A3 1.91188 -0.00011 0.00039 -0.00149 -0.00109 1.91079 A4 1.89141 0.00000 -0.00005 0.00038 0.00033 1.89174 A5 1.89054 0.00000 -0.00009 -0.00005 -0.00014 1.89040 A6 1.89151 0.00010 -0.00001 0.00054 0.00053 1.89204 A7 1.97708 0.00036 -0.00014 0.00235 0.00220 1.97929 A8 1.90755 -0.00017 0.00074 -0.00449 -0.00375 1.90381 A9 1.94512 -0.00004 -0.00058 0.00241 0.00182 1.94695 A10 1.90113 -0.00010 0.00008 0.00084 0.00092 1.90206 A11 1.90893 -0.00013 -0.00020 -0.00075 -0.00096 1.90797 A12 1.81675 0.00007 0.00015 -0.00066 -0.00051 1.81624 A13 1.97281 0.00006 -0.00026 0.00314 0.00282 1.97563 A14 1.90808 -0.00062 -0.00217 -0.01237 -0.01457 1.89351 A15 1.94315 0.00006 0.00052 0.00257 0.00305 1.94620 A16 1.86516 0.00014 0.00026 -0.00765 -0.00744 1.85771 A17 1.91483 0.00002 0.00139 0.00597 0.00733 1.92215 A18 1.85438 0.00036 0.00028 0.00804 0.00834 1.86272 A19 1.93756 0.00146 -0.00024 0.00724 0.00693 1.94449 A20 2.19625 -0.00076 -0.00012 -0.00257 -0.00276 2.19349 A21 2.14888 -0.00071 0.00032 -0.00499 -0.00474 2.14414 A22 1.84993 0.00088 -0.00019 0.00671 0.00652 1.85644 D1 -3.11228 0.00004 -0.00167 0.00665 0.00499 -3.10729 D2 -0.98907 0.00002 -0.00113 0.00608 0.00495 -0.98412 D3 1.00933 -0.00002 -0.00083 0.00398 0.00315 1.01248 D4 -1.00580 0.00004 -0.00189 0.00757 0.00568 -1.00012 D5 1.11741 0.00003 -0.00135 0.00700 0.00565 1.12305 D6 3.11581 -0.00002 -0.00105 0.00490 0.00384 3.11965 D7 1.08544 0.00004 -0.00194 0.00700 0.00506 1.09050 D8 -3.07454 0.00002 -0.00140 0.00643 0.00503 -3.06951 D9 -1.07614 -0.00002 -0.00110 0.00433 0.00323 -1.07291 D10 -2.85910 -0.00008 0.00121 -0.04802 -0.04682 -2.90592 D11 -0.78401 -0.00029 -0.00012 -0.06405 -0.06415 -0.84816 D12 1.25948 -0.00020 -0.00082 -0.06032 -0.06114 1.19834 D13 1.29729 -0.00003 0.00031 -0.04446 -0.04417 1.25312 D14 -2.91081 -0.00024 -0.00103 -0.06050 -0.06150 -2.97231 D15 -0.86732 -0.00014 -0.00172 -0.05676 -0.05849 -0.92582 D16 -0.67786 0.00002 0.00018 -0.04373 -0.04356 -0.72142 D17 1.39723 -0.00019 -0.00115 -0.05976 -0.06089 1.33634 D18 -2.84247 -0.00010 -0.00185 -0.05603 -0.05788 -2.90035 D19 -2.77162 -0.00030 -0.00082 0.07747 0.07664 -2.69498 D20 0.40295 -0.00002 0.00408 0.08812 0.09219 0.49514 D21 1.41178 0.00034 0.00186 0.09606 0.09791 1.50970 D22 -1.69683 0.00062 0.00676 0.10671 0.11347 -1.58336 D23 -0.59156 -0.00016 0.00072 0.08773 0.08847 -0.50309 D24 2.58300 0.00012 0.00562 0.09839 0.10403 2.68703 D25 -3.11370 0.00030 0.01473 0.00274 0.01747 -3.09623 D26 -0.00403 0.00002 0.00999 -0.00752 0.00247 -0.00156 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.137517 0.001800 NO RMS Displacement 0.044419 0.001200 NO Predicted change in Energy=-1.077967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007818 -0.029271 0.023054 2 6 0 0.036896 0.100703 1.538859 3 6 0 1.437701 -0.024275 2.131216 4 6 0 1.434993 -0.220954 3.637092 5 8 0 2.588401 0.216259 4.194624 6 1 0 2.525365 0.017713 5.149079 7 8 0 0.553808 -0.746022 4.278508 8 1 0 1.920011 -0.915132 1.701693 9 1 0 2.063539 0.831756 1.864629 10 17 0 -0.672077 1.731275 2.016819 11 1 0 -0.622927 -0.625441 2.016119 12 1 0 -1.007411 0.100744 -0.360793 13 1 0 0.654477 0.716056 -0.451258 14 1 0 0.360295 -1.027682 -0.265475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521646 0.000000 3 C 2.547339 1.526028 0.000000 4 C 3.890353 2.541795 1.518668 0.000000 5 O 4.911384 3.684646 2.374788 1.353642 0.000000 6 H 5.711076 4.385551 3.208157 1.879356 0.976923 7 O 4.349797 2.913730 2.431676 1.209793 2.252241 8 H 2.694264 2.145824 1.100336 2.112557 2.818066 9 H 2.891151 2.178955 1.093404 2.155201 2.466413 10 Cl 2.745338 1.841155 2.747035 3.297912 4.203430 11 H 2.173838 1.091068 2.149613 2.650698 3.970765 12 H 1.093130 2.167777 3.493467 4.695947 5.804742 13 H 1.094829 2.172701 2.798339 4.266356 5.057082 14 H 1.097412 2.152548 2.812785 4.127447 5.138514 6 7 8 9 10 6 H 0.000000 7 O 2.286531 0.000000 8 H 3.622310 2.921487 0.000000 9 H 3.415196 3.255071 1.760332 0.000000 10 Cl 4.792805 3.571419 3.717754 2.883728 0.000000 11 H 4.487854 2.552969 2.578627 3.059979 2.357229 12 H 6.545693 4.967649 3.722318 3.862333 2.902434 13 H 5.945728 4.951615 2.982876 2.713333 2.980238 14 H 5.924338 4.556815 2.512992 3.300893 3.726460 11 12 13 14 11 H 0.000000 12 H 2.514932 0.000000 13 H 3.085340 1.774447 0.000000 14 H 2.516783 1.775683 1.778111 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 2.115213 1.344974 0.075056 2 6 0 0.938251 0.415374 0.331981 3 6 0 -0.341378 0.846828 -0.378764 4 6 0 -1.578402 0.124522 0.125615 5 8 0 -2.545530 0.081190 -0.820499 6 1 0 -3.314798 -0.357413 -0.407906 7 8 0 -1.730930 -0.319072 1.240764 8 1 0 -0.504770 1.917388 -0.183969 9 1 0 -0.255416 0.733787 -1.462906 10 17 0 1.383480 -1.284982 -0.216118 11 1 0 0.739181 0.306316 1.399177 12 1 0 3.017117 0.980343 0.573600 13 1 0 2.324314 1.433187 -0.995993 14 1 0 1.884793 2.343953 0.466542 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3696365 1.2924743 1.1263681 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 369.2228955714 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= 123 RedAO= T EigKep= 3.43D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.013761 0.001329 0.006470 Ang= 1.75 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=30101346. 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) = -767.306481438 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0055 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 0.000360902 -0.000467159 -0.000120299 2 6 -0.000529676 0.001369514 0.001146841 3 6 0.000109830 -0.000129109 0.000319163 4 6 0.000865254 -0.000292733 0.000351881 5 8 0.000244530 0.000423468 -0.000088523 6 1 -0.000352419 0.000054812 -0.000782043 7 8 -0.000981403 0.000014768 -0.000794397 8 1 -0.000163187 -0.000122481 -0.000008729 9 1 -0.000153081 0.000138069 -0.000014478 10 17 0.000511656 -0.000731349 -0.000056238 11 1 0.000046716 -0.000311243 -0.000075790 12 1 0.000032887 -0.000017017 0.000168929 13 1 -0.000013156 0.000049747 0.000039384 14 1 0.000021146 0.000020714 -0.000085699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369514 RMS 0.000450784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001403383 RMS 0.000437667 Search for a local minimum. Step number 11 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -8.82D-05 DEPred=-1.08D-04 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7335D-01 Trust test= 8.18D-01 RLast= 2.91D-01 DXMaxT set to 5.05D-01 ITU= 1 1 -1 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00117 0.00241 0.00416 0.02033 0.03259 Eigenvalues --- 0.03769 0.04671 0.05031 0.05362 0.05438 Eigenvalues --- 0.05623 0.08828 0.09769 0.13187 0.15760 Eigenvalues --- 0.15956 0.16029 0.16666 0.17656 0.21417 Eigenvalues --- 0.23836 0.24251 0.26741 0.27599 0.28620 Eigenvalues --- 0.28985 0.34642 0.34772 0.34776 0.34810 Eigenvalues --- 0.34819 0.34833 0.37383 0.41357 0.49566 Eigenvalues --- 0.83106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.12222057D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91224 0.08776 Iteration 1 RMS(Cart)= 0.01495338 RMS(Int)= 0.00016449 Iteration 2 RMS(Cart)= 0.00017754 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87549 0.00002 -0.00003 0.00134 0.00130 2.87680 R2 2.06572 -0.00009 -0.00003 -0.00016 -0.00019 2.06553 R3 2.06893 0.00001 0.00001 -0.00016 -0.00015 2.06878 R4 2.07381 0.00000 0.00003 -0.00014 -0.00012 2.07369 R5 2.88377 -0.00079 -0.00022 -0.00122 -0.00144 2.88233 R6 3.47928 -0.00086 -0.00009 -0.00432 -0.00441 3.47487 R7 2.06182 0.00014 -0.00002 0.00048 0.00046 2.06228 R8 2.86987 -0.00133 -0.00031 -0.00367 -0.00399 2.86588 R9 2.07933 0.00003 -0.00009 0.00028 0.00019 2.07953 R10 2.06623 0.00002 0.00022 -0.00099 -0.00077 2.06546 R11 2.55801 -0.00030 0.00009 -0.00093 -0.00083 2.55718 R12 2.28618 0.00029 0.00001 0.00049 0.00050 2.28668 R13 1.84612 -0.00075 -0.00031 -0.00055 -0.00086 1.84526 A1 1.93626 -0.00024 -0.00011 -0.00142 -0.00153 1.93473 A2 1.94135 -0.00006 0.00008 -0.00130 -0.00122 1.94013 A3 1.91079 0.00019 0.00010 0.00147 0.00156 1.91236 A4 1.89174 0.00011 -0.00003 0.00038 0.00034 1.89208 A5 1.89040 0.00003 0.00001 0.00030 0.00031 1.89071 A6 1.89204 -0.00002 -0.00005 0.00065 0.00060 1.89264 A7 1.97929 -0.00041 -0.00019 -0.00333 -0.00353 1.97576 A8 1.90381 0.00043 0.00033 0.00141 0.00174 1.90555 A9 1.94695 0.00000 -0.00016 -0.00155 -0.00172 1.94523 A10 1.90206 -0.00016 -0.00008 0.00096 0.00088 1.90294 A11 1.90797 0.00014 0.00008 -0.00147 -0.00140 1.90657 A12 1.81624 0.00004 0.00004 0.00475 0.00479 1.82103 A13 1.97563 -0.00132 -0.00025 -0.00560 -0.00586 1.96978 A14 1.89351 0.00025 0.00128 -0.00609 -0.00483 1.88869 A15 1.94620 0.00026 -0.00027 0.00128 0.00102 1.94723 A16 1.85771 0.00043 0.00065 -0.00114 -0.00052 1.85720 A17 1.92215 0.00050 -0.00064 0.00528 0.00464 1.92679 A18 1.86272 -0.00005 -0.00073 0.00666 0.00592 1.86864 A19 1.94449 -0.00009 -0.00061 0.00188 0.00128 1.94577 A20 2.19349 -0.00129 0.00024 -0.00589 -0.00565 2.18784 A21 2.14414 0.00140 0.00042 0.00408 0.00450 2.14864 A22 1.85644 -0.00076 -0.00057 -0.00411 -0.00469 1.85176 D1 -3.10729 0.00002 -0.00044 -0.00754 -0.00797 -3.11526 D2 -0.98412 -0.00015 -0.00043 -0.00753 -0.00796 -0.99208 D3 1.01248 0.00015 -0.00028 -0.00181 -0.00209 1.01040 D4 -1.00012 -0.00005 -0.00050 -0.00890 -0.00940 -1.00952 D5 1.12305 -0.00022 -0.00050 -0.00889 -0.00939 1.11367 D6 3.11965 0.00008 -0.00034 -0.00317 -0.00351 3.11615 D7 1.09050 0.00001 -0.00044 -0.00796 -0.00840 1.08209 D8 -3.06951 -0.00016 -0.00044 -0.00795 -0.00839 -3.07791 D9 -1.07291 0.00014 -0.00028 -0.00223 -0.00252 -1.07543 D10 -2.90592 0.00008 0.00411 -0.00071 0.00339 -2.90253 D11 -0.84816 -0.00001 0.00563 -0.00954 -0.00391 -0.85207 D12 1.19834 0.00024 0.00537 -0.00442 0.00094 1.19927 D13 1.25312 -0.00008 0.00388 -0.00098 0.00289 1.25601 D14 -2.97231 -0.00017 0.00540 -0.00981 -0.00440 -2.97672 D15 -0.92582 0.00008 0.00513 -0.00469 0.00044 -0.92538 D16 -0.72142 -0.00011 0.00382 -0.00632 -0.00251 -0.72393 D17 1.33634 -0.00021 0.00534 -0.01516 -0.00980 1.32653 D18 -2.90035 0.00004 0.00508 -0.01004 -0.00496 -2.90531 D19 -2.69498 0.00025 -0.00673 0.04187 0.03514 -2.65984 D20 0.49514 -0.00014 -0.00809 0.04023 0.03215 0.52729 D21 1.50970 0.00042 -0.00859 0.05333 0.04474 1.55444 D22 -1.58336 0.00003 -0.00996 0.05170 0.04175 -1.54162 D23 -0.50309 -0.00001 -0.00776 0.04348 0.03571 -0.46739 D24 2.68703 -0.00040 -0.00913 0.04185 0.03271 2.71974 D25 -3.09623 -0.00020 -0.00153 0.00671 0.00517 -3.09106 D26 -0.00156 0.00009 -0.00022 0.00797 0.00776 0.00619 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.057811 0.001800 NO RMS Displacement 0.014964 0.001200 NO Predicted change in Energy=-2.845218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007316 -0.028015 0.027080 2 6 0 0.039985 0.104858 1.543254 3 6 0 1.442325 -0.028620 2.128112 4 6 0 1.437182 -0.227028 3.631626 5 8 0 2.573647 0.241642 4.197263 6 1 0 2.508171 0.033478 5.149036 7 8 0 0.562899 -0.776615 4.262356 8 1 0 1.910489 -0.926659 1.697631 9 1 0 2.072848 0.822439 1.858340 10 17 0 -0.656231 1.738152 2.021698 11 1 0 -0.619796 -0.620829 2.021831 12 1 0 -1.009521 0.099999 -0.352880 13 1 0 0.650849 0.718751 -0.449031 14 1 0 0.360727 -1.025824 -0.262149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522335 0.000000 3 C 2.544325 1.525265 0.000000 4 C 3.882895 2.534483 1.516557 0.000000 5 O 4.903998 3.671773 2.373672 1.353200 0.000000 6 H 5.700219 4.370207 3.204039 1.875478 0.976469 7 O 4.336662 2.905848 2.426497 1.210057 2.254815 8 H 2.687075 2.141645 1.100438 2.110412 2.837757 9 H 2.888461 2.178700 1.092995 2.156384 2.461440 10 Cl 2.745567 1.838824 2.745313 3.291834 4.171899 11 H 2.173413 1.091314 2.148103 2.641529 3.959096 12 H 1.093030 2.167212 3.490475 4.687172 5.793355 13 H 1.094750 2.172376 2.797617 4.261991 5.051023 14 H 1.097349 2.154250 2.806709 4.118047 5.137104 6 7 8 9 10 6 H 0.000000 7 O 2.286162 0.000000 8 H 3.631980 2.901090 0.000000 9 H 3.411839 3.258253 1.763954 0.000000 10 Cl 4.764410 3.582022 3.714066 2.883242 0.000000 11 H 4.471209 2.538305 2.569236 3.059425 2.359262 12 H 6.530671 4.953924 3.712826 3.861659 2.906368 13 H 5.937811 4.943786 2.983660 2.712340 2.975254 14 H 5.917310 4.535871 2.500467 3.293009 3.726891 11 12 13 14 11 H 0.000000 12 H 2.512116 0.000000 13 H 3.084504 1.774522 0.000000 14 H 2.518334 1.775750 1.778381 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 2.115591 1.339564 0.052278 2 6 0 0.935492 0.417045 0.323993 3 6 0 -0.338907 0.843044 -0.397717 4 6 0 -1.575271 0.135638 0.122789 5 8 0 -2.528538 0.036321 -0.832496 6 1 0 -3.298438 -0.384558 -0.404002 7 8 0 -1.733171 -0.254742 1.257209 8 1 0 -0.495081 1.916909 -0.214997 9 1 0 -0.251443 0.711091 -1.479187 10 17 0 1.373835 -1.292594 -0.192017 11 1 0 0.732415 0.333009 1.392948 12 1 0 3.013048 0.984722 0.565474 13 1 0 2.331279 1.400181 -1.019301 14 1 0 1.885258 2.348359 0.417592 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3589086 1.2982614 1.1332777 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 369.5847749451 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= 123 RedAO= T EigKep= 3.41D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.013100 0.000676 0.001051 Ang= 1.51 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=30101346. 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) = -767.306506802 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0055 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 -0.000071670 -0.000027468 0.000134864 2 6 -0.000294967 0.000497181 -0.000227208 3 6 -0.000266918 -0.000551840 -0.000116107 4 6 0.000603839 0.000050972 -0.000154691 5 8 -0.000363892 -0.000368239 0.000384029 6 1 0.000073483 0.000334529 -0.000011308 7 8 -0.000095815 0.000116241 0.000041226 8 1 0.000212456 0.000187907 0.000015431 9 1 0.000068746 0.000099592 -0.000054586 10 17 0.000151113 -0.000453864 0.000068653 11 1 -0.000010050 0.000059903 0.000012976 12 1 -0.000015270 0.000019713 -0.000045428 13 1 0.000022260 0.000014551 -0.000082982 14 1 -0.000013316 0.000020823 0.000035130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603839 RMS 0.000223365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505627 RMS 0.000166465 Search for a local minimum. Step number 12 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.54D-05 DEPred=-2.85D-05 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 8.4853D-01 2.9053D-01 Trust test= 8.91D-01 RLast= 9.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 -1 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00108 0.00242 0.00417 0.02200 0.03672 Eigenvalues --- 0.04079 0.04694 0.05078 0.05331 0.05431 Eigenvalues --- 0.05612 0.08819 0.09726 0.13205 0.15828 Eigenvalues --- 0.15959 0.16023 0.16872 0.17643 0.20732 Eigenvalues --- 0.23444 0.24308 0.26908 0.28217 0.28614 Eigenvalues --- 0.29670 0.34723 0.34769 0.34789 0.34806 Eigenvalues --- 0.34817 0.34934 0.37348 0.40820 0.47989 Eigenvalues --- 0.82437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-4.12564234D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87528 0.14314 -0.01843 Iteration 1 RMS(Cart)= 0.00692968 RMS(Int)= 0.00001950 Iteration 2 RMS(Cart)= 0.00003184 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87680 -0.00005 -0.00016 0.00008 -0.00008 2.87672 R2 2.06553 0.00003 0.00003 0.00003 0.00006 2.06559 R3 2.06878 0.00006 0.00002 0.00011 0.00012 2.06890 R4 2.07369 -0.00004 0.00001 -0.00008 -0.00007 2.07362 R5 2.88233 0.00027 0.00023 0.00071 0.00094 2.88327 R6 3.47487 -0.00044 0.00057 -0.00199 -0.00142 3.47345 R7 2.06228 -0.00003 -0.00005 0.00007 0.00001 2.06230 R8 2.86588 0.00024 0.00056 0.00021 0.00077 2.86665 R9 2.07953 -0.00007 -0.00001 -0.00006 -0.00007 2.07946 R10 2.06546 0.00013 0.00005 0.00012 0.00017 2.06563 R11 2.55718 -0.00010 0.00009 -0.00022 -0.00014 2.55704 R12 2.28668 0.00004 -0.00006 0.00019 0.00012 2.28680 R13 1.84526 -0.00009 0.00017 -0.00048 -0.00030 1.84495 A1 1.93473 0.00003 0.00021 -0.00020 0.00002 1.93475 A2 1.94013 0.00009 0.00014 0.00016 0.00029 1.94042 A3 1.91236 -0.00006 -0.00022 0.00010 -0.00012 1.91224 A4 1.89208 -0.00006 -0.00004 -0.00016 -0.00020 1.89188 A5 1.89071 0.00000 -0.00004 0.00006 0.00002 1.89072 A6 1.89264 -0.00002 -0.00007 0.00005 -0.00002 1.89262 A7 1.97576 0.00025 0.00048 -0.00006 0.00042 1.97618 A8 1.90555 0.00010 -0.00029 0.00061 0.00032 1.90587 A9 1.94523 -0.00007 0.00025 -0.00051 -0.00026 1.94497 A10 1.90294 -0.00022 -0.00009 0.00029 0.00019 1.90313 A11 1.90657 -0.00006 0.00016 -0.00051 -0.00035 1.90622 A12 1.82103 -0.00004 -0.00061 0.00023 -0.00037 1.82066 A13 1.96978 -0.00032 0.00078 -0.00113 -0.00035 1.96943 A14 1.88869 0.00027 0.00033 0.00106 0.00140 1.89008 A15 1.94723 0.00002 -0.00007 -0.00137 -0.00145 1.94578 A16 1.85720 0.00014 -0.00007 0.00162 0.00155 1.85875 A17 1.92679 0.00005 -0.00044 -0.00032 -0.00077 1.92602 A18 1.86864 -0.00013 -0.00058 0.00041 -0.00017 1.86847 A19 1.94577 0.00051 -0.00003 0.00167 0.00164 1.94740 A20 2.18784 -0.00024 0.00065 -0.00154 -0.00089 2.18695 A21 2.14864 -0.00026 -0.00065 0.00005 -0.00060 2.14804 A22 1.85176 0.00038 0.00070 0.00067 0.00137 1.85313 D1 -3.11526 0.00003 0.00109 -0.00020 0.00089 -3.11438 D2 -0.99208 0.00000 0.00108 0.00056 0.00165 -0.99044 D3 1.01040 -0.00002 0.00032 0.00092 0.00124 1.01163 D4 -1.00952 0.00004 0.00128 -0.00043 0.00084 -1.00867 D5 1.11367 0.00001 0.00127 0.00033 0.00160 1.11527 D6 3.11615 -0.00001 0.00051 0.00068 0.00119 3.11734 D7 1.08209 0.00004 0.00114 -0.00021 0.00093 1.08302 D8 -3.07791 0.00001 0.00114 0.00055 0.00169 -3.07622 D9 -1.07543 -0.00001 0.00037 0.00090 0.00128 -1.07415 D10 -2.90253 -0.00013 -0.00129 -0.00657 -0.00786 -2.91038 D11 -0.85207 0.00004 -0.00069 -0.00455 -0.00524 -0.85731 D12 1.19927 0.00005 -0.00124 -0.00418 -0.00543 1.19385 D13 1.25601 -0.00027 -0.00117 -0.00751 -0.00868 1.24733 D14 -2.97672 -0.00011 -0.00058 -0.00549 -0.00607 -2.98279 D15 -0.92538 -0.00010 -0.00113 -0.00512 -0.00625 -0.93163 D16 -0.72393 -0.00008 -0.00049 -0.00767 -0.00816 -0.73209 D17 1.32653 0.00008 0.00010 -0.00565 -0.00555 1.32099 D18 -2.90531 0.00010 -0.00045 -0.00528 -0.00573 -2.91104 D19 -2.65984 0.00026 -0.00297 0.01321 0.01024 -2.64960 D20 0.52729 0.00001 -0.00231 0.00893 0.00662 0.53391 D21 1.55444 0.00002 -0.00378 0.01151 0.00773 1.56217 D22 -1.54162 -0.00023 -0.00312 0.00723 0.00411 -1.53751 D23 -0.46739 0.00008 -0.00282 0.01028 0.00746 -0.45992 D24 2.71974 -0.00017 -0.00216 0.00600 0.00384 2.72359 D25 -3.09106 -0.00034 -0.00032 -0.00884 -0.00916 -3.10022 D26 0.00619 -0.00010 -0.00092 -0.00472 -0.00565 0.00055 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.030270 0.001800 NO RMS Displacement 0.006926 0.001200 NO Predicted change in Energy=-6.696840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006644 -0.024590 0.026396 2 6 0 0.040821 0.102168 1.543017 3 6 0 1.443702 -0.035577 2.126881 4 6 0 1.438921 -0.229059 3.631450 5 8 0 2.571591 0.247357 4.198052 6 1 0 2.502745 0.049496 5.151618 7 8 0 0.565196 -0.778630 4.263092 8 1 0 1.909689 -0.935270 1.697586 9 1 0 2.075749 0.813731 1.854796 10 17 0 -0.653508 1.733180 2.029035 11 1 0 -0.619373 -0.624837 2.019030 12 1 0 -1.010223 0.107262 -0.352265 13 1 0 0.651431 0.722552 -0.447574 14 1 0 0.357505 -1.022055 -0.266947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522293 0.000000 3 C 2.545053 1.525761 0.000000 4 C 3.884539 2.534945 1.516966 0.000000 5 O 4.904654 3.670843 2.375276 1.353127 0.000000 6 H 5.701220 4.368734 3.205907 1.876226 0.976307 7 O 4.339372 2.906816 2.426375 1.210122 2.254440 8 H 2.691430 2.143090 1.100403 2.111915 2.844126 9 H 2.885659 2.178178 1.093086 2.156261 2.461196 10 Cl 2.745199 1.838072 2.745244 3.285784 4.160958 11 H 2.173197 1.091321 2.148287 2.644449 3.961201 12 H 1.093063 2.167213 3.491177 4.688433 5.792616 13 H 1.094814 2.172596 2.798263 4.261941 5.049225 14 H 1.097311 2.154098 2.807735 4.122597 5.142937 6 7 8 9 10 6 H 0.000000 7 O 2.286780 0.000000 8 H 3.640304 2.900693 0.000000 9 H 3.411072 3.258416 1.763887 0.000000 10 Cl 4.748394 3.575673 3.714897 2.885237 0.000000 11 H 4.473863 2.542178 2.568238 3.059434 2.358286 12 H 6.529702 4.956639 3.716806 3.859202 2.905417 13 H 5.935597 4.944832 2.988862 2.708857 2.976210 14 H 5.925464 4.541327 2.505234 3.290026 3.726259 11 12 13 14 11 H 0.000000 12 H 2.512324 0.000000 13 H 3.084564 1.774474 0.000000 14 H 2.517492 1.775757 1.778390 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 2.122657 1.332262 0.049134 2 6 0 0.937952 0.416715 0.324136 3 6 0 -0.336578 0.849681 -0.394236 4 6 0 -1.573901 0.140781 0.123140 5 8 0 -2.524568 0.036573 -0.834108 6 1 0 -3.291977 -0.392582 -0.409743 7 8 0 -1.733004 -0.250326 1.257211 8 1 0 -0.490507 1.923185 -0.207737 9 1 0 -0.249498 0.721521 -1.476285 10 17 0 1.364700 -1.295262 -0.191161 11 1 0 0.737228 0.334482 1.393682 12 1 0 3.019642 0.971773 0.559284 13 1 0 2.335564 1.392326 -1.023098 14 1 0 1.899455 2.342138 0.415770 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3571145 1.3009226 1.1350539 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 369.6782612042 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= 123 RedAO= T EigKep= 3.41D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000276 -0.000061 0.001371 Ang= 0.16 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=30101346. 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) = -767.306515042 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0055 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 0.000003401 -0.000023947 0.000098693 2 6 -0.000167723 0.000146732 -0.000041347 3 6 -0.000064765 -0.000263298 -0.000055235 4 6 0.000243871 0.000091508 0.000039242 5 8 -0.000220167 -0.000107984 -0.000036974 6 1 -0.000003062 0.000081820 0.000028899 7 8 -0.000076790 0.000051986 -0.000039288 8 1 0.000074658 0.000146996 0.000003579 9 1 0.000083295 0.000063183 -0.000032756 10 17 0.000125335 -0.000218212 0.000074358 11 1 -0.000007853 0.000028602 0.000002633 12 1 -0.000001951 0.000000030 -0.000013708 13 1 0.000006835 -0.000002127 -0.000043515 14 1 0.000004913 0.000004710 0.000015420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263298 RMS 0.000097370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385277 RMS 0.000093666 Search for a local minimum. Step number 13 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -8.24D-06 DEPred=-6.70D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 8.4853D-01 8.7165D-02 Trust test= 1.23D+00 RLast= 2.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 -1 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00241 0.00423 0.02162 0.03490 Eigenvalues --- 0.03749 0.04730 0.04914 0.05246 0.05432 Eigenvalues --- 0.05609 0.08889 0.09719 0.13116 0.15833 Eigenvalues --- 0.15953 0.16026 0.16908 0.17705 0.19516 Eigenvalues --- 0.23745 0.24311 0.25314 0.26967 0.28424 Eigenvalues --- 0.29097 0.34637 0.34785 0.34793 0.34804 Eigenvalues --- 0.34832 0.34860 0.37484 0.41188 0.48060 Eigenvalues --- 0.84405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.28104668D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62442 -0.54539 -0.09708 0.01805 Iteration 1 RMS(Cart)= 0.00522856 RMS(Int)= 0.00001069 Iteration 2 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87672 -0.00006 0.00005 -0.00028 -0.00023 2.87649 R2 2.06559 0.00001 0.00002 0.00003 0.00005 2.06564 R3 2.06890 0.00002 0.00007 0.00003 0.00010 2.06900 R4 2.07362 -0.00001 -0.00005 -0.00001 -0.00006 2.07356 R5 2.88327 0.00000 0.00042 -0.00003 0.00040 2.88367 R6 3.47345 -0.00022 -0.00125 -0.00026 -0.00152 3.47194 R7 2.06230 -0.00001 0.00004 -0.00004 0.00000 2.06230 R8 2.86665 -0.00003 0.00010 0.00006 0.00016 2.86681 R9 2.07946 -0.00009 -0.00004 -0.00031 -0.00035 2.07911 R10 2.06563 0.00010 0.00009 0.00028 0.00037 2.06600 R11 2.55704 -0.00020 -0.00013 -0.00060 -0.00074 2.55630 R12 2.28680 0.00001 0.00012 -0.00008 0.00003 2.28683 R13 1.84495 0.00001 -0.00032 0.00039 0.00006 1.84502 A1 1.93475 0.00001 -0.00013 0.00013 -0.00001 1.93475 A2 1.94042 0.00005 0.00010 0.00036 0.00046 1.94088 A3 1.91224 -0.00003 0.00007 -0.00029 -0.00022 1.91201 A4 1.89188 -0.00003 -0.00010 -0.00006 -0.00016 1.89172 A5 1.89072 0.00001 0.00004 -0.00004 0.00000 1.89073 A6 1.89262 -0.00001 0.00003 -0.00011 -0.00008 1.89254 A7 1.97618 0.00009 -0.00006 0.00023 0.00017 1.97635 A8 1.90587 0.00014 0.00040 0.00045 0.00086 1.90673 A9 1.94497 -0.00004 -0.00033 0.00016 -0.00017 1.94480 A10 1.90313 -0.00019 0.00017 -0.00087 -0.00070 1.90243 A11 1.90622 0.00000 -0.00031 0.00023 -0.00008 1.90614 A12 1.82066 -0.00002 0.00015 -0.00026 -0.00011 1.82056 A13 1.96943 -0.00039 -0.00073 -0.00095 -0.00168 1.96775 A14 1.89008 0.00016 0.00075 0.00045 0.00121 1.89129 A15 1.94578 0.00011 -0.00088 0.00045 -0.00043 1.94535 A16 1.85875 0.00015 0.00106 0.00058 0.00164 1.86039 A17 1.92602 0.00009 -0.00024 0.00008 -0.00016 1.92586 A18 1.86847 -0.00010 0.00021 -0.00059 -0.00038 1.86808 A19 1.94740 0.00013 0.00100 0.00003 0.00103 1.94843 A20 2.18695 -0.00014 -0.00095 0.00014 -0.00082 2.18613 A21 2.14804 0.00001 0.00007 -0.00017 -0.00011 2.14793 A22 1.85313 0.00007 0.00037 0.00012 0.00049 1.85362 D1 -3.11438 0.00004 -0.00017 0.00058 0.00042 -3.11396 D2 -0.99044 -0.00004 0.00031 -0.00006 0.00025 -0.99018 D3 1.01163 0.00000 0.00055 -0.00002 0.00053 1.01217 D4 -1.00867 0.00005 -0.00032 0.00084 0.00052 -1.00815 D5 1.11527 -0.00004 0.00016 0.00020 0.00035 1.11562 D6 3.11734 0.00000 0.00040 0.00024 0.00063 3.11797 D7 1.08302 0.00005 -0.00018 0.00074 0.00056 1.08358 D8 -3.07622 -0.00004 0.00030 0.00010 0.00040 -3.07583 D9 -1.07415 0.00000 0.00054 0.00014 0.00068 -1.07348 D10 -2.91038 -0.00005 -0.00379 -0.00037 -0.00417 -2.91455 D11 -0.85731 0.00002 -0.00242 0.00008 -0.00235 -0.85966 D12 1.19385 0.00005 -0.00221 -0.00011 -0.00232 1.19153 D13 1.24733 -0.00015 -0.00440 -0.00048 -0.00487 1.24245 D14 -2.98279 -0.00008 -0.00303 -0.00002 -0.00305 -2.98584 D15 -0.93163 -0.00005 -0.00281 -0.00021 -0.00302 -0.93465 D16 -0.73209 -0.00003 -0.00451 0.00017 -0.00434 -0.73642 D17 1.32099 0.00003 -0.00314 0.00062 -0.00252 1.31847 D18 -2.91104 0.00007 -0.00293 0.00044 -0.00249 -2.91353 D19 -2.64960 0.00010 0.00779 0.00189 0.00968 -2.63993 D20 0.53391 0.00000 0.00501 0.00189 0.00690 0.54081 D21 1.56217 0.00002 0.00660 0.00150 0.00809 1.57026 D22 -1.53751 -0.00007 0.00382 0.00150 0.00532 -1.53219 D23 -0.45992 0.00002 0.00588 0.00183 0.00772 -0.45221 D24 2.72359 -0.00008 0.00311 0.00183 0.00494 2.72853 D25 -3.10022 -0.00010 -0.00563 0.00081 -0.00482 -3.10504 D26 0.00055 -0.00002 -0.00296 0.00082 -0.00214 -0.00159 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.020750 0.001800 NO RMS Displacement 0.005229 0.001200 NO Predicted change in Energy=-2.104484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005821 -0.022649 0.026554 2 6 0 0.042052 0.100743 1.543283 3 6 0 1.445579 -0.040082 2.125410 4 6 0 1.439901 -0.230928 3.630399 5 8 0 2.567844 0.253332 4.198847 6 1 0 2.496402 0.060477 5.153282 7 8 0 0.567052 -0.782833 4.261248 8 1 0 1.910070 -0.940405 1.696290 9 1 0 2.078871 0.808200 1.852243 10 17 0 -0.648742 1.730641 2.035008 11 1 0 -0.618455 -0.626588 2.018368 12 1 0 -1.011301 0.111769 -0.350585 13 1 0 0.651295 0.724208 -0.447051 14 1 0 0.354500 -1.020156 -0.269129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522171 0.000000 3 C 2.545270 1.525972 0.000000 4 C 3.884284 2.533780 1.517052 0.000000 5 O 4.903892 3.668096 2.375860 1.352736 0.000000 6 H 5.700284 4.365494 3.206610 1.876241 0.976341 7 O 4.338835 2.905798 2.425962 1.210138 2.254041 8 H 2.693781 2.144037 1.100217 2.113101 2.849643 9 H 2.884612 2.178207 1.093281 2.156365 2.460391 10 Cl 2.745244 1.837269 2.744050 3.279552 4.148623 11 H 2.172967 1.091322 2.148413 2.644243 3.959955 12 H 1.093088 2.167121 3.491400 4.687651 5.790307 13 H 1.094868 2.172860 2.798675 4.261430 5.047698 14 H 1.097280 2.153805 2.807991 4.123990 5.146209 6 7 8 9 10 6 H 0.000000 7 O 2.286763 0.000000 8 H 3.646415 2.899575 0.000000 9 H 3.410320 3.258878 1.763643 0.000000 10 Cl 4.733393 3.570974 3.714396 2.885164 0.000000 11 H 4.472368 2.541722 2.568200 3.059703 2.357482 12 H 6.526803 4.955857 3.719030 3.858320 2.905727 13 H 5.933690 4.944325 2.991549 2.707726 2.977183 14 H 5.929422 4.541565 2.507794 3.288854 3.725912 11 12 13 14 11 H 0.000000 12 H 2.512258 0.000000 13 H 3.084673 1.774434 0.000000 14 H 2.516779 1.775754 1.778356 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 2.127771 1.326220 0.045004 2 6 0 0.939315 0.416728 0.323219 3 6 0 -0.334202 0.853540 -0.395071 4 6 0 -1.571963 0.145732 0.123003 5 8 0 -2.519603 0.032175 -0.835630 6 1 0 -3.285743 -0.399647 -0.411599 7 8 0 -1.732258 -0.239746 1.258850 8 1 0 -0.485673 1.927418 -0.209810 9 1 0 -0.247431 0.724359 -1.477220 10 17 0 1.356222 -1.298056 -0.187916 11 1 0 0.739244 0.338172 1.393165 12 1 0 3.023699 0.962692 0.554906 13 1 0 2.340065 1.383487 -1.027557 14 1 0 1.909432 2.337723 0.409989 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3549760 1.3040977 1.1375434 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 369.8297682170 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= 123 RedAO= T EigKep= 3.41D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001692 0.000002 0.001186 Ang= 0.24 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=30101346. 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) = -767.306516963 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0055 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 -0.000005455 0.000005335 0.000020399 2 6 -0.000004323 -0.000069685 -0.000042070 3 6 0.000047562 -0.000016189 -0.000026417 4 6 0.000022862 0.000106586 0.000018958 5 8 0.000027268 0.000017221 -0.000003845 6 1 -0.000007168 -0.000000180 -0.000025831 7 8 -0.000096863 -0.000051199 0.000002399 8 1 0.000003569 0.000009957 0.000004317 9 1 -0.000010450 -0.000003686 0.000010440 10 17 -0.000004252 0.000034853 0.000052206 11 1 0.000017491 -0.000000611 -0.000005040 12 1 0.000004408 -0.000012316 -0.000007760 13 1 -0.000003349 -0.000010724 0.000002495 14 1 0.000008698 -0.000009363 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106586 RMS 0.000031451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113613 RMS 0.000029746 Search for a local minimum. Step number 14 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.92D-06 DEPred=-2.10D-06 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 8.4853D-01 6.4698D-02 Trust test= 9.13D-01 RLast= 2.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 -1 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00106 0.00242 0.00408 0.02172 0.03450 Eigenvalues --- 0.03772 0.04733 0.05020 0.05208 0.05441 Eigenvalues --- 0.05611 0.08904 0.09699 0.13105 0.15815 Eigenvalues --- 0.15963 0.16042 0.16898 0.17577 0.19451 Eigenvalues --- 0.23226 0.24295 0.24352 0.27070 0.28442 Eigenvalues --- 0.29048 0.34614 0.34785 0.34792 0.34801 Eigenvalues --- 0.34830 0.34834 0.37799 0.40358 0.47194 Eigenvalues --- 0.84544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.00518466D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05076 -0.04242 -0.00430 -0.00629 0.00226 Iteration 1 RMS(Cart)= 0.00067967 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87649 -0.00002 -0.00001 -0.00006 -0.00007 2.87642 R2 2.06564 0.00000 0.00000 0.00000 0.00001 2.06564 R3 2.06900 -0.00001 0.00001 -0.00002 -0.00001 2.06899 R4 2.07356 0.00001 0.00000 0.00002 0.00001 2.07357 R5 2.88367 -0.00002 0.00002 0.00008 0.00010 2.88376 R6 3.47194 0.00005 -0.00011 0.00014 0.00003 3.47197 R7 2.06230 -0.00001 0.00000 -0.00003 -0.00003 2.06227 R8 2.86681 -0.00002 -0.00001 0.00005 0.00004 2.86686 R9 2.07911 -0.00001 -0.00002 -0.00002 -0.00004 2.07907 R10 2.06600 -0.00001 0.00002 -0.00003 -0.00001 2.06599 R11 2.55630 0.00001 -0.00004 0.00008 0.00005 2.55635 R12 2.28683 0.00009 0.00000 0.00007 0.00008 2.28691 R13 1.84502 -0.00003 -0.00001 -0.00006 -0.00007 1.84495 A1 1.93475 0.00001 -0.00001 0.00009 0.00008 1.93482 A2 1.94088 0.00000 0.00002 0.00001 0.00003 1.94091 A3 1.91201 0.00000 0.00000 -0.00006 -0.00006 1.91195 A4 1.89172 0.00000 -0.00001 0.00001 0.00000 1.89172 A5 1.89073 0.00000 0.00000 -0.00003 -0.00003 1.89070 A6 1.89254 0.00000 0.00000 -0.00002 -0.00002 1.89251 A7 1.97635 0.00004 -0.00001 0.00009 0.00008 1.97643 A8 1.90673 0.00004 0.00006 0.00014 0.00020 1.90693 A9 1.94480 -0.00001 -0.00002 -0.00005 -0.00007 1.94473 A10 1.90243 -0.00006 -0.00003 -0.00009 -0.00012 1.90231 A11 1.90614 -0.00001 -0.00001 -0.00013 -0.00014 1.90600 A12 1.82056 0.00000 0.00001 0.00003 0.00004 1.82060 A13 1.96775 -0.00011 -0.00012 -0.00015 -0.00027 1.96749 A14 1.89129 0.00003 0.00009 0.00007 0.00016 1.89145 A15 1.94535 0.00004 -0.00004 0.00001 -0.00003 1.94532 A16 1.86039 0.00004 0.00011 0.00003 0.00014 1.86054 A17 1.92586 0.00002 -0.00001 -0.00003 -0.00004 1.92582 A18 1.86808 -0.00001 -0.00002 0.00008 0.00007 1.86815 A19 1.94843 -0.00001 0.00006 -0.00006 0.00000 1.94843 A20 2.18613 -0.00006 -0.00007 -0.00008 -0.00015 2.18598 A21 2.14793 0.00007 0.00002 0.00013 0.00014 2.14807 A22 1.85362 -0.00002 0.00000 -0.00006 -0.00005 1.85356 D1 -3.11396 0.00001 -0.00001 -0.00019 -0.00020 -3.11416 D2 -0.99018 -0.00002 -0.00002 -0.00014 -0.00015 -0.99034 D3 1.01217 0.00000 0.00002 -0.00004 -0.00002 1.01214 D4 -1.00815 0.00001 -0.00002 -0.00011 -0.00013 -1.00828 D5 1.11562 -0.00001 -0.00002 -0.00006 -0.00008 1.11554 D6 3.11797 0.00001 0.00002 0.00003 0.00005 3.11802 D7 1.08358 0.00001 -0.00001 -0.00017 -0.00018 1.08341 D8 -3.07583 -0.00002 -0.00001 -0.00012 -0.00013 -3.07596 D9 -1.07348 0.00000 0.00003 -0.00003 0.00000 -1.07347 D10 -2.91455 -0.00001 -0.00016 -0.00079 -0.00095 -2.91550 D11 -0.85966 0.00000 -0.00003 -0.00079 -0.00083 -0.86049 D12 1.19153 0.00002 -0.00002 -0.00065 -0.00067 1.19086 D13 1.24245 -0.00004 -0.00021 -0.00097 -0.00117 1.24128 D14 -2.98584 -0.00004 -0.00008 -0.00097 -0.00106 -2.98689 D15 -0.93465 -0.00002 -0.00007 -0.00082 -0.00089 -0.93555 D16 -0.73642 0.00000 -0.00020 -0.00089 -0.00109 -0.73751 D17 1.31847 0.00000 -0.00008 -0.00089 -0.00097 1.31750 D18 -2.91353 0.00002 -0.00006 -0.00075 -0.00081 -2.91434 D19 -2.63993 -0.00001 0.00054 -0.00133 -0.00079 -2.64071 D20 0.54081 0.00000 0.00033 -0.00103 -0.00071 0.54010 D21 1.57026 0.00000 0.00043 -0.00135 -0.00092 1.56935 D22 -1.53219 0.00001 0.00022 -0.00105 -0.00084 -1.53302 D23 -0.45221 -0.00002 0.00040 -0.00145 -0.00105 -0.45326 D24 2.72853 -0.00001 0.00018 -0.00116 -0.00098 2.72755 D25 -3.10504 0.00002 -0.00034 0.00044 0.00010 -3.10495 D26 -0.00159 0.00000 -0.00013 0.00014 0.00001 -0.00158 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003029 0.001800 NO RMS Displacement 0.000680 0.001200 YES Predicted change in Energy=-1.085946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005801 -0.022428 0.026488 2 6 0 0.042136 0.100424 1.543222 3 6 0 1.445731 -0.040403 2.125316 4 6 0 1.439742 -0.230444 3.630429 5 8 0 2.568159 0.252968 4.198716 6 1 0 2.496441 0.060600 5.153192 7 8 0 0.566195 -0.781230 4.261368 8 1 0 1.910168 -0.940936 1.696633 9 1 0 2.079071 0.807745 1.851866 10 17 0 -0.648867 1.729950 2.035953 11 1 0 -0.618105 -0.627304 2.018031 12 1 0 -1.011379 0.111771 -0.350584 13 1 0 0.651018 0.724755 -0.446935 14 1 0 0.354779 -1.019740 -0.269528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522135 0.000000 3 C 2.545349 1.526022 0.000000 4 C 3.884308 2.533617 1.517076 0.000000 5 O 4.903979 3.668203 2.375900 1.352760 0.000000 6 H 5.700287 4.365442 3.206591 1.876199 0.976306 7 O 4.338667 2.905214 2.425928 1.210180 2.254185 8 H 2.694375 2.144181 1.100195 2.113213 2.849346 9 H 2.884380 2.178227 1.093275 2.156354 2.460627 10 Cl 2.745427 1.837287 2.743989 3.278382 4.148286 11 H 2.172872 1.091306 2.148343 2.644251 3.960119 12 H 1.093091 2.167146 3.491507 4.687598 5.790437 13 H 1.094860 2.172844 2.798841 4.261384 5.047780 14 H 1.097288 2.153735 2.807944 4.124294 5.146264 6 7 8 9 10 6 H 0.000000 7 O 2.286893 0.000000 8 H 3.646174 2.899937 0.000000 9 H 3.410451 3.258732 1.763664 0.000000 10 Cl 4.732533 3.568596 3.714489 2.885480 0.000000 11 H 4.472454 2.541421 2.567845 3.059695 2.357523 12 H 6.526788 4.955430 3.719506 3.858245 2.906110 13 H 5.933642 4.944017 2.992469 2.707529 2.977390 14 H 5.929565 4.542092 2.508233 3.288343 3.726036 11 12 13 14 11 H 0.000000 12 H 2.512216 0.000000 13 H 3.084606 1.774429 0.000000 14 H 2.516631 1.775746 1.778340 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 2.128353 1.325678 0.045738 2 6 0 0.939544 0.416567 0.323485 3 6 0 -0.334048 0.854557 -0.394062 4 6 0 -1.571575 0.145683 0.123184 5 8 0 -2.519819 0.034344 -0.835145 6 1 0 -3.285717 -0.398267 -0.411564 7 8 0 -1.731092 -0.242202 1.258364 8 1 0 -0.485591 1.928132 -0.207245 9 1 0 -0.247397 0.726865 -1.476392 10 17 0 1.355145 -1.298134 -0.189056 11 1 0 0.739670 0.337384 1.393406 12 1 0 3.024235 0.961438 0.555222 13 1 0 2.340495 1.383677 -1.026806 14 1 0 1.910489 2.337008 0.411509 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3549047 1.3045937 1.1377772 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 369.8479334268 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= 123 RedAO= T EigKep= 3.41D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000575 -0.000085 0.000131 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=30101346. 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) = -767.306516930 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0055 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 0.000001875 0.000008616 0.000007171 2 6 0.000025482 -0.000081030 -0.000017526 3 6 0.000001100 0.000019876 -0.000008430 4 6 -0.000009338 0.000050967 0.000009849 5 8 -0.000011349 0.000005092 -0.000027030 6 1 -0.000003866 -0.000001653 0.000010554 7 8 -0.000013194 -0.000009918 -0.000004517 8 1 0.000005042 0.000002023 -0.000002117 9 1 -0.000001874 -0.000001784 0.000006503 10 17 -0.000005334 0.000025040 0.000023777 11 1 0.000000961 0.000005250 0.000004592 12 1 0.000004032 -0.000010655 -0.000001687 13 1 -0.000000793 -0.000006108 -0.000000613 14 1 0.000007255 -0.000005716 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081030 RMS 0.000018138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053869 RMS 0.000013875 Search for a local minimum. Step number 15 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= 3.27D-08 DEPred=-1.09D-07 R=-3.02D-01 Trust test=-3.02D-01 RLast= 3.64D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 -1 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00240 0.00408 0.02138 0.03557 Eigenvalues --- 0.03953 0.04673 0.04914 0.05247 0.05417 Eigenvalues --- 0.05612 0.08816 0.09372 0.13155 0.15227 Eigenvalues --- 0.15969 0.16044 0.16580 0.16943 0.19521 Eigenvalues --- 0.20433 0.23899 0.24408 0.27412 0.28433 Eigenvalues --- 0.29211 0.34572 0.34643 0.34787 0.34796 Eigenvalues --- 0.34812 0.34840 0.36128 0.39555 0.45614 Eigenvalues --- 0.85506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.61588750D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53853 -0.43320 -0.21815 0.09351 0.01931 Iteration 1 RMS(Cart)= 0.00053754 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87642 -0.00001 -0.00008 -0.00001 -0.00008 2.87633 R2 2.06564 0.00000 0.00000 -0.00001 0.00000 2.06564 R3 2.06899 0.00000 -0.00001 0.00000 -0.00001 2.06898 R4 2.07357 0.00000 0.00001 0.00000 0.00002 2.07359 R5 2.88376 -0.00004 0.00002 -0.00011 -0.00009 2.88367 R6 3.47197 0.00003 0.00010 0.00011 0.00021 3.47218 R7 2.06227 0.00000 -0.00003 0.00001 -0.00002 2.06225 R8 2.86686 -0.00002 0.00003 -0.00004 -0.00001 2.86685 R9 2.07907 0.00000 -0.00006 0.00006 0.00001 2.07907 R10 2.06599 -0.00001 0.00003 -0.00004 -0.00001 2.06598 R11 2.55635 -0.00002 -0.00002 0.00000 -0.00002 2.55632 R12 2.28691 0.00001 0.00002 -0.00002 0.00001 2.28691 R13 1.84495 0.00001 0.00002 0.00000 0.00002 1.84497 A1 1.93482 0.00000 0.00007 -0.00004 0.00003 1.93485 A2 1.94091 0.00000 0.00006 0.00000 0.00006 1.94097 A3 1.91195 0.00000 -0.00007 0.00003 -0.00004 1.91191 A4 1.89172 0.00000 0.00000 0.00001 0.00001 1.89173 A5 1.89070 0.00000 -0.00002 -0.00001 -0.00003 1.89067 A6 1.89251 0.00000 -0.00003 0.00000 -0.00003 1.89248 A7 1.97643 0.00002 0.00008 0.00004 0.00012 1.97655 A8 1.90693 0.00002 0.00013 -0.00007 0.00006 1.90699 A9 1.94473 0.00000 0.00001 0.00012 0.00013 1.94486 A10 1.90231 -0.00003 -0.00018 -0.00009 -0.00027 1.90205 A11 1.90600 0.00000 -0.00002 0.00005 0.00003 1.90603 A12 1.82060 0.00000 -0.00004 -0.00006 -0.00010 1.82050 A13 1.96749 -0.00005 -0.00017 -0.00002 -0.00019 1.96730 A14 1.89145 0.00001 0.00015 -0.00002 0.00013 1.89157 A15 1.94532 0.00002 0.00008 0.00000 0.00008 1.94541 A16 1.86054 0.00002 0.00008 -0.00002 0.00007 1.86060 A17 1.92582 0.00001 -0.00004 0.00000 -0.00004 1.92578 A18 1.86815 -0.00001 -0.00010 0.00006 -0.00004 1.86811 A19 1.94843 -0.00001 -0.00010 0.00005 -0.00005 1.94838 A20 2.18598 -0.00001 0.00004 -0.00004 0.00001 2.18599 A21 2.14807 0.00002 0.00005 -0.00001 0.00004 2.14811 A22 1.85356 -0.00001 -0.00004 0.00005 0.00001 1.85357 D1 -3.11416 0.00001 -0.00001 -0.00006 -0.00007 -3.11423 D2 -0.99034 -0.00001 -0.00009 -0.00020 -0.00029 -0.99063 D3 1.01214 0.00000 -0.00005 -0.00025 -0.00030 1.01184 D4 -1.00828 0.00001 0.00007 -0.00008 0.00000 -1.00829 D5 1.11554 -0.00001 -0.00001 -0.00021 -0.00022 1.11532 D6 3.11802 0.00000 0.00003 -0.00026 -0.00023 3.11779 D7 1.08341 0.00001 0.00002 -0.00005 -0.00003 1.08337 D8 -3.07596 -0.00001 -0.00006 -0.00019 -0.00025 -3.07621 D9 -1.07347 0.00000 -0.00002 -0.00024 -0.00026 -1.07373 D10 -2.91550 -0.00001 -0.00013 -0.00019 -0.00031 -2.91581 D11 -0.86049 -0.00001 -0.00003 -0.00023 -0.00026 -0.86074 D12 1.19086 0.00000 -0.00001 -0.00017 -0.00018 1.19068 D13 1.24128 -0.00001 -0.00022 -0.00006 -0.00028 1.24100 D14 -2.98689 -0.00001 -0.00012 -0.00011 -0.00023 -2.98712 D15 -0.93555 -0.00001 -0.00010 -0.00004 -0.00014 -0.93569 D16 -0.73751 0.00000 -0.00007 0.00004 -0.00003 -0.73754 D17 1.31750 0.00000 0.00003 -0.00001 0.00002 1.31752 D18 -2.91434 0.00001 0.00004 0.00006 0.00010 -2.91423 D19 -2.64071 -0.00001 -0.00124 -0.00008 -0.00131 -2.64203 D20 0.54010 0.00000 -0.00102 -0.00004 -0.00106 0.53904 D21 1.56935 0.00000 -0.00138 -0.00003 -0.00141 1.56794 D22 -1.53302 0.00001 -0.00116 0.00001 -0.00115 -1.53418 D23 -0.45326 -0.00001 -0.00129 -0.00009 -0.00138 -0.45464 D24 2.72755 0.00000 -0.00107 -0.00005 -0.00112 2.72643 D25 -3.10495 0.00001 0.00048 -0.00009 0.00039 -3.10455 D26 -0.00158 0.00000 0.00027 -0.00012 0.00014 -0.00144 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002560 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-4.193242D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005797 -0.022484 0.026455 2 6 0 0.042203 0.100204 1.543156 3 6 0 1.445767 -0.040253 2.125283 4 6 0 1.439501 -0.229994 3.630431 5 8 0 2.568462 0.252250 4.198598 6 1 0 2.496705 0.059850 5.153074 7 8 0 0.565418 -0.779876 4.261423 8 1 0 1.910514 -0.940730 1.696811 9 1 0 2.078985 0.807985 1.851847 10 17 0 -0.648919 1.729700 2.036240 11 1 0 -0.617923 -0.627559 2.018046 12 1 0 -1.011447 0.111384 -0.350555 13 1 0 0.650742 0.724919 -0.446983 14 1 0 0.355083 -1.019669 -0.269658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522091 0.000000 3 C 2.545371 1.525973 0.000000 4 C 3.884226 2.533414 1.517073 0.000000 5 O 4.904030 3.668306 2.375844 1.352748 0.000000 6 H 5.700318 4.365514 3.206557 1.876201 0.976315 7 O 4.338407 2.904698 2.425933 1.210183 2.254200 8 H 2.694664 2.144234 1.100199 2.113264 2.848690 9 H 2.884414 2.178239 1.093270 2.156316 2.460827 10 Cl 2.745548 1.837400 2.743788 3.277703 4.148517 11 H 2.172919 1.091296 2.148313 2.644019 3.960041 12 H 1.093088 2.167128 3.491514 4.687422 5.790542 13 H 1.094856 2.172842 2.798948 4.261374 5.048018 14 H 1.097297 2.153672 2.807951 4.124347 5.146079 6 7 8 9 10 6 H 0.000000 7 O 2.286930 0.000000 8 H 3.645618 2.900412 0.000000 9 H 3.410615 3.258564 1.763639 0.000000 10 Cl 4.732653 3.567075 3.714445 2.885311 0.000000 11 H 4.472342 2.540913 2.567930 3.059693 2.357534 12 H 6.526845 4.954915 3.719746 3.858315 2.906400 13 H 5.933847 4.943761 2.992869 2.707656 2.977432 14 H 5.929411 4.542294 2.508505 3.288303 3.726152 11 12 13 14 11 H 0.000000 12 H 2.512203 0.000000 13 H 3.084652 1.774429 0.000000 14 H 2.516760 1.775733 1.778326 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 2.128501 1.325568 0.046471 2 6 0 0.939574 0.416536 0.323731 3 6 0 -0.333969 0.854907 -0.393563 4 6 0 -1.571303 0.145417 0.123291 5 8 0 -2.520181 0.036016 -0.834617 6 1 0 -3.286060 -0.396831 -0.411222 7 8 0 -1.730240 -0.244203 1.257962 8 1 0 -0.485703 1.928349 -0.206121 9 1 0 -0.247376 0.727891 -1.475972 10 17 0 1.354719 -1.298055 -0.189950 11 1 0 0.739681 0.336606 1.393582 12 1 0 3.024304 0.961017 0.555864 13 1 0 2.340743 1.384078 -1.026021 14 1 0 1.910722 2.336760 0.412703 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3551009 1.3048565 1.1378893 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 369.8610773269 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= 123 RedAO= T EigKep= 3.41D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000434 -0.000059 0.000043 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=30101346. 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) = -767.306516882 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0055 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 0.000000808 -0.000004719 -0.000005478 2 6 0.000017186 -0.000022680 0.000000950 3 6 -0.000005776 0.000009208 0.000005161 4 6 0.000004782 0.000007604 0.000001995 5 8 -0.000006725 0.000007244 -0.000006291 6 1 -0.000005827 0.000006774 0.000003206 7 8 -0.000002468 0.000000537 -0.000000121 8 1 0.000004449 0.000000605 0.000001441 9 1 -0.000002121 0.000003168 0.000000567 10 17 -0.000012407 0.000008398 -0.000000060 11 1 -0.000000302 -0.000001791 -0.000001598 12 1 0.000002169 -0.000008189 -0.000001210 13 1 0.000000625 -0.000003112 0.000002226 14 1 0.000005606 -0.000003048 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022680 RMS 0.000006406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015003 RMS 0.000002889 Search for a local minimum. Step number 16 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= 4.83D-08 DEPred=-4.19D-08 R=-1.15D+00 Trust test=-1.15D+00 RLast= 3.24D-03 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 1 1 1 -1 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00241 0.00390 0.02108 0.03528 Eigenvalues --- 0.03674 0.04708 0.04862 0.05198 0.05434 Eigenvalues --- 0.05616 0.08825 0.09555 0.13104 0.15757 Eigenvalues --- 0.15976 0.16056 0.16715 0.16926 0.19355 Eigenvalues --- 0.20107 0.23855 0.24488 0.27502 0.28412 Eigenvalues --- 0.29313 0.34365 0.34610 0.34787 0.34797 Eigenvalues --- 0.34814 0.34875 0.35733 0.39292 0.45270 Eigenvalues --- 0.86236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.07648181D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.15860 -0.19062 0.01361 0.02447 -0.00606 Iteration 1 RMS(Cart)= 0.00013613 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87633 0.00000 -0.00001 0.00000 0.00000 2.87633 R2 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R3 2.06898 0.00000 0.00000 0.00000 -0.00001 2.06897 R4 2.07359 0.00000 0.00000 0.00000 0.00000 2.07359 R5 2.88367 -0.00001 -0.00002 -0.00001 -0.00003 2.88364 R6 3.47218 0.00002 0.00005 0.00004 0.00009 3.47227 R7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R8 2.86685 -0.00001 0.00000 -0.00001 -0.00002 2.86684 R9 2.07907 0.00000 0.00001 0.00000 0.00001 2.07909 R10 2.06598 0.00000 -0.00001 0.00001 0.00000 2.06598 R11 2.55632 -0.00001 0.00001 -0.00002 -0.00001 2.55631 R12 2.28691 0.00000 0.00000 0.00000 0.00000 2.28692 R13 1.84497 0.00000 0.00000 0.00000 0.00001 1.84497 A1 1.93485 0.00000 0.00000 -0.00001 0.00000 1.93485 A2 1.94097 0.00000 0.00000 -0.00003 -0.00003 1.94094 A3 1.91191 0.00000 0.00000 0.00002 0.00002 1.91193 A4 1.89173 0.00000 0.00000 0.00001 0.00001 1.89174 A5 1.89067 0.00000 0.00000 0.00000 0.00000 1.89067 A6 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A7 1.97655 0.00000 0.00002 0.00001 0.00003 1.97658 A8 1.90699 0.00000 -0.00001 -0.00002 -0.00003 1.90696 A9 1.94486 0.00000 0.00002 -0.00001 0.00002 1.94487 A10 1.90205 0.00000 -0.00002 0.00001 -0.00001 1.90203 A11 1.90603 0.00000 0.00001 0.00003 0.00004 1.90607 A12 1.82050 0.00000 -0.00002 -0.00003 -0.00004 1.82045 A13 1.96730 0.00000 0.00001 0.00000 0.00001 1.96731 A14 1.89157 0.00000 0.00000 0.00001 0.00001 1.89158 A15 1.94541 0.00000 0.00001 0.00000 0.00002 1.94542 A16 1.86060 0.00000 -0.00001 0.00000 -0.00002 1.86059 A17 1.92578 0.00000 -0.00001 0.00000 0.00000 1.92578 A18 1.86811 0.00000 0.00000 -0.00002 -0.00002 1.86810 A19 1.94838 0.00000 -0.00002 -0.00001 -0.00002 1.94835 A20 2.18599 0.00000 0.00002 0.00000 0.00001 2.18600 A21 2.14811 0.00000 0.00000 0.00001 0.00001 2.14812 A22 1.85357 0.00000 0.00000 -0.00002 -0.00002 1.85355 D1 -3.11423 0.00000 -0.00001 0.00008 0.00007 -3.11416 D2 -0.99063 0.00000 -0.00004 0.00009 0.00005 -0.99058 D3 1.01184 0.00000 -0.00005 0.00004 -0.00001 1.01183 D4 -1.00829 0.00000 0.00000 0.00006 0.00006 -1.00823 D5 1.11532 0.00000 -0.00003 0.00007 0.00004 1.11536 D6 3.11779 0.00000 -0.00004 0.00002 -0.00002 3.11776 D7 1.08337 0.00000 0.00000 0.00006 0.00006 1.08343 D8 -3.07621 0.00000 -0.00003 0.00007 0.00004 -3.07617 D9 -1.07373 0.00000 -0.00005 0.00002 -0.00003 -1.07376 D10 -2.91581 0.00000 0.00001 -0.00002 -0.00001 -2.91582 D11 -0.86074 0.00000 0.00000 -0.00002 -0.00002 -0.86076 D12 1.19068 0.00000 0.00000 -0.00003 -0.00003 1.19066 D13 1.24100 0.00000 0.00003 -0.00001 0.00002 1.24102 D14 -2.98712 0.00000 0.00002 -0.00001 0.00001 -2.98711 D15 -0.93569 0.00000 0.00002 -0.00002 0.00000 -0.93569 D16 -0.73754 0.00000 0.00006 0.00000 0.00006 -0.73748 D17 1.31752 0.00000 0.00005 0.00000 0.00005 1.31757 D18 -2.91423 0.00000 0.00005 -0.00001 0.00004 -2.91419 D19 -2.64203 0.00000 -0.00030 -0.00005 -0.00035 -2.64238 D20 0.53904 0.00000 -0.00023 -0.00009 -0.00032 0.53872 D21 1.56794 0.00000 -0.00030 -0.00006 -0.00035 1.56759 D22 -1.53418 0.00000 -0.00023 -0.00010 -0.00032 -1.53450 D23 -0.45464 0.00000 -0.00028 -0.00004 -0.00032 -0.45496 D24 2.72643 0.00000 -0.00021 -0.00008 -0.00029 2.72614 D25 -3.10455 0.00000 0.00009 -0.00004 0.00005 -3.10450 D26 -0.00144 0.00000 0.00003 0.00000 0.00002 -0.00141 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000560 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.786421D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.526 -DE/DX = 0.0 ! ! R6 R(2,10) 1.8374 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0913 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5171 -DE/DX = 0.0 ! ! R9 R(3,8) 1.1002 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3527 -DE/DX = 0.0 ! ! R12 R(4,7) 1.2102 -DE/DX = 0.0 ! ! R13 R(5,6) 0.9763 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.859 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.2092 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5445 -DE/DX = 0.0 ! ! A4 A(12,1,13) 108.388 -DE/DX = 0.0 ! ! A5 A(12,1,14) 108.3275 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.4313 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2478 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.2625 -DE/DX = 0.0 ! ! A9 A(1,2,11) 111.4321 -DE/DX = 0.0 ! ! A10 A(3,2,10) 108.9792 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.2075 -DE/DX = 0.0 ! ! A12 A(10,2,11) 104.3068 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.7178 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.3792 -DE/DX = 0.0 ! ! A15 A(2,3,9) 111.4635 -DE/DX = 0.0 ! ! A16 A(4,3,8) 106.6047 -DE/DX = 0.0 ! ! A17 A(4,3,9) 110.339 -DE/DX = 0.0 ! ! A18 A(8,3,9) 107.0351 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.6339 -DE/DX = 0.0 ! ! A20 A(3,4,7) 125.248 -DE/DX = 0.0 ! ! A21 A(5,4,7) 123.0777 -DE/DX = 0.0 ! ! A22 A(4,5,6) 106.2018 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.4325 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -56.7589 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 57.9743 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -57.7707 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 63.903 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 178.6361 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 62.0728 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -176.2536 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -61.5205 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -167.0635 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -49.317 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 68.2212 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 71.1041 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -171.1494 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -53.6111 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -42.258 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 75.4885 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -166.9733 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -151.3771 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) 30.8847 -DE/DX = 0.0 ! ! D21 D(8,3,4,5) 89.8363 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) -87.9018 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -26.049 -DE/DX = 0.0 ! ! D24 D(9,3,4,7) 156.2129 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -177.8779 -DE/DX = 0.0 ! ! D26 D(7,4,5,6) -0.0823 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005797 -0.022484 0.026455 2 6 0 0.042203 0.100204 1.543156 3 6 0 1.445767 -0.040253 2.125283 4 6 0 1.439501 -0.229994 3.630431 5 8 0 2.568462 0.252250 4.198598 6 1 0 2.496705 0.059850 5.153074 7 8 0 0.565418 -0.779876 4.261423 8 1 0 1.910514 -0.940730 1.696811 9 1 0 2.078985 0.807985 1.851847 10 17 0 -0.648919 1.729700 2.036240 11 1 0 -0.617923 -0.627559 2.018046 12 1 0 -1.011447 0.111384 -0.350555 13 1 0 0.650742 0.724919 -0.446983 14 1 0 0.355083 -1.019669 -0.269658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522091 0.000000 3 C 2.545371 1.525973 0.000000 4 C 3.884226 2.533414 1.517073 0.000000 5 O 4.904030 3.668306 2.375844 1.352748 0.000000 6 H 5.700318 4.365514 3.206557 1.876201 0.976315 7 O 4.338407 2.904698 2.425933 1.210183 2.254200 8 H 2.694664 2.144234 1.100199 2.113264 2.848690 9 H 2.884414 2.178239 1.093270 2.156316 2.460827 10 Cl 2.745548 1.837400 2.743788 3.277703 4.148517 11 H 2.172919 1.091296 2.148313 2.644019 3.960041 12 H 1.093088 2.167128 3.491514 4.687422 5.790542 13 H 1.094856 2.172842 2.798948 4.261374 5.048018 14 H 1.097297 2.153672 2.807951 4.124347 5.146079 6 7 8 9 10 6 H 0.000000 7 O 2.286930 0.000000 8 H 3.645618 2.900412 0.000000 9 H 3.410615 3.258564 1.763639 0.000000 10 Cl 4.732653 3.567075 3.714445 2.885311 0.000000 11 H 4.472342 2.540913 2.567930 3.059693 2.357534 12 H 6.526845 4.954915 3.719746 3.858315 2.906400 13 H 5.933847 4.943761 2.992869 2.707656 2.977432 14 H 5.929411 4.542294 2.508505 3.288303 3.726152 11 12 13 14 11 H 0.000000 12 H 2.512203 0.000000 13 H 3.084652 1.774429 0.000000 14 H 2.516760 1.775733 1.778326 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 2.128501 1.325568 0.046471 2 6 0 0.939574 0.416536 0.323731 3 6 0 -0.333969 0.854907 -0.393563 4 6 0 -1.571303 0.145417 0.123291 5 8 0 -2.520181 0.036016 -0.834617 6 1 0 -3.286060 -0.396831 -0.411222 7 8 0 -1.730240 -0.244203 1.257962 8 1 0 -0.485703 1.928349 -0.206121 9 1 0 -0.247376 0.727891 -1.475972 10 17 0 1.354719 -1.298055 -0.189950 11 1 0 0.739681 0.336606 1.393582 12 1 0 3.024304 0.961017 0.555864 13 1 0 2.340743 1.384078 -1.026021 14 1 0 1.910722 2.336760 0.412703 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3551009 1.3048565 1.1378893 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52874 -19.20540 -19.14743 -10.33100 -10.26090 Alpha occ. eigenvalues -- -10.21931 -10.19820 -9.44527 -7.20901 -7.19954 Alpha occ. eigenvalues -- -7.19940 -1.11372 -1.02358 -0.86607 -0.77674 Alpha occ. eigenvalues -- -0.73460 -0.63785 -0.58393 -0.51258 -0.49008 Alpha occ. eigenvalues -- -0.48906 -0.45417 -0.44141 -0.41661 -0.40465 Alpha occ. eigenvalues -- -0.38483 -0.37604 -0.36422 -0.32611 -0.29597 Alpha occ. eigenvalues -- -0.29340 -0.28482 Alpha virt. eigenvalues -- 0.00027 0.02042 0.06974 0.08875 0.12414 Alpha virt. eigenvalues -- 0.13638 0.15721 0.16663 0.17234 0.20631 Alpha virt. eigenvalues -- 0.21260 0.23549 0.29501 0.34027 0.39017 Alpha virt. eigenvalues -- 0.43862 0.44970 0.47389 0.50196 0.53870 Alpha virt. eigenvalues -- 0.54001 0.58166 0.58468 0.61225 0.62838 Alpha virt. eigenvalues -- 0.64791 0.66565 0.71019 0.75113 0.77502 Alpha virt. eigenvalues -- 0.80340 0.82628 0.83723 0.86119 0.87734 Alpha virt. eigenvalues -- 0.88500 0.89487 0.90101 0.91648 0.93033 Alpha virt. eigenvalues -- 0.93810 0.95989 0.98269 1.01062 1.04058 Alpha virt. eigenvalues -- 1.07094 1.10222 1.11730 1.14171 1.25349 Alpha virt. eigenvalues -- 1.35173 1.39419 1.42445 1.49146 1.54903 Alpha virt. eigenvalues -- 1.60316 1.63189 1.70279 1.75105 1.77374 Alpha virt. eigenvalues -- 1.79886 1.81795 1.84795 1.89285 1.93454 Alpha virt. eigenvalues -- 1.94689 1.95776 2.01259 2.04096 2.09537 Alpha virt. eigenvalues -- 2.21160 2.24549 2.28763 2.35910 2.38015 Alpha virt. eigenvalues -- 2.42146 2.45824 2.57863 2.61867 2.66275 Alpha virt. eigenvalues -- 2.71993 2.85914 2.96868 3.07944 3.82100 Alpha virt. eigenvalues -- 4.07429 4.16189 4.22958 4.28488 4.39223 Alpha virt. eigenvalues -- 4.53152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.132836 0.344326 -0.042945 0.003961 -0.000042 0.000003 2 C 0.344326 5.086519 0.332481 -0.031451 0.001727 -0.000287 3 C -0.042945 0.332481 5.325709 0.320188 -0.092221 0.011225 4 C 0.003961 -0.031451 0.320188 4.309263 0.287503 -0.007459 5 O -0.000042 0.001727 -0.092221 0.287503 8.227479 0.217017 6 H 0.000003 -0.000287 0.011225 -0.007459 0.217017 0.357694 7 O 0.000275 -0.001863 -0.087263 0.575549 -0.083681 0.010200 8 H -0.003508 -0.027196 0.347356 -0.025506 0.000613 -0.000348 9 H -0.002800 -0.033779 0.349627 -0.020447 0.004432 -0.000356 10 Cl -0.063186 0.244722 -0.065554 0.000482 -0.000327 -0.000004 11 H -0.040060 0.371547 -0.050363 -0.002615 0.000321 -0.000020 12 H 0.377608 -0.029510 0.004315 -0.000093 0.000000 0.000000 13 H 0.375485 -0.033342 -0.005464 0.000017 0.000000 0.000000 14 H 0.358684 -0.028424 -0.003382 -0.000041 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000275 -0.003508 -0.002800 -0.063186 -0.040060 0.377608 2 C -0.001863 -0.027196 -0.033779 0.244722 0.371547 -0.029510 3 C -0.087263 0.347356 0.349627 -0.065554 -0.050363 0.004315 4 C 0.575549 -0.025506 -0.020447 0.000482 -0.002615 -0.000093 5 O -0.083681 0.000613 0.004432 -0.000327 0.000321 0.000000 6 H 0.010200 -0.000348 -0.000356 -0.000004 -0.000020 0.000000 7 O 8.026326 -0.000658 0.002501 0.000464 0.012429 0.000001 8 H -0.000658 0.539202 -0.024335 0.005164 -0.000083 0.000012 9 H 0.002501 -0.024335 0.524557 -0.000643 0.005024 -0.000101 10 Cl 0.000464 0.005164 -0.000643 17.017774 -0.046094 -0.000395 11 H 0.012429 -0.000083 0.005024 -0.046094 0.536332 -0.003011 12 H 0.000001 0.000012 -0.000101 -0.000395 -0.003011 0.529974 13 H -0.000004 -0.000029 0.003181 -0.000014 0.004561 -0.027627 14 H 0.000012 0.002990 0.000023 0.005151 -0.001784 -0.026851 13 14 1 C 0.375485 0.358684 2 C -0.033342 -0.028424 3 C -0.005464 -0.003382 4 C 0.000017 -0.000041 5 O 0.000000 0.000000 6 H 0.000000 0.000000 7 O -0.000004 0.000012 8 H -0.000029 0.002990 9 H 0.003181 0.000023 10 Cl -0.000014 0.005151 11 H 0.004561 -0.001784 12 H -0.027627 -0.026851 13 H 0.544677 -0.028544 14 H -0.028544 0.566730 Mulliken charges: 1 1 C -0.440638 2 C -0.195469 3 C -0.343708 4 C 0.590649 5 O -0.562822 6 H 0.412335 7 O -0.454287 8 H 0.186328 9 H 0.193114 10 Cl -0.097541 11 H 0.213817 12 H 0.175679 13 H 0.167105 14 H 0.155437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057583 2 C 0.018349 3 C 0.035733 4 C 0.590649 5 O -0.150487 7 O -0.454287 10 Cl -0.097541 Electronic spatial extent (au): = 1064.0311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5250 Y= 2.5459 Z= -0.8084 Tot= 2.7222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2355 YY= -47.4795 ZZ= -51.9345 XY= 3.7066 XZ= 2.5939 YZ= 1.0974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3143 YY= 0.0703 ZZ= -4.3846 XY= 3.7066 XZ= 2.5939 YZ= 1.0974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.0528 YYY= -2.0897 ZZZ= -2.2159 XYY= -6.2940 XXY= -4.2009 XXZ= -1.5424 XZZ= 5.7312 YZZ= 0.1941 YYZ= -0.2436 XYZ= -2.4700 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -709.3042 YYYY= -299.8763 ZZZZ= -159.1602 XXXY= 29.8052 XXXZ= 13.5765 YYYX= -6.1826 YYYZ= 4.6701 ZZZX= 3.9929 ZZZY= -0.4860 XXYY= -190.4414 XXZZ= -184.3408 YYZZ= -79.2006 XXYZ= 7.7365 YYXZ= -0.7208 ZZXY= -0.8832 N-N= 3.698610773269D+02 E-N=-2.550734926192D+03 KE= 7.631055810537D+02 B after Tr= -0.175209 -0.208752 0.098586 Rot= 0.999655 0.023715 -0.006831 0.008965 Ang= 3.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 O,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 Cl,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.52209091 B2=1.52597267 B3=1.51707282 B4=1.35274783 B5=0.97631535 B6=1.21018251 B7=1.10019864 B8=1.09326987 B9=1.83739953 B10=1.0912961 B11=1.09308841 B12=1.09485569 B13=1.09729725 A1=113.24783806 A2=112.71784338 A3=111.63385472 A4=106.20182845 A5=125.24799782 A6=108.37915965 A7=111.46354237 A8=109.26252086 A9=111.43207914 A10=110.85898216 A11=111.2092364 A12=109.54445698 D1=-167.06352159 D2=-151.3771167 D3=-177.87787391 D4=30.88473521 D5=-49.31704125 D6=68.2211964 D7=121.67360846 D8=-123.59326677 D9=-178.43246704 D10=-57.77065624 D11=62.07278387 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C4H7Cl1O2\BESSELMAN\23-May-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H7O2Cl (S)-3-ch lorobutyric acid\\0,1\C,0.0463150027,0.0815558788,-0.0014559837\C,0.08 27211435,0.2042439988,1.5152453608\C,1.4862853377,0.0637868428,2.09737 24351\C,1.4800187665,-0.1259540173,3.6025199568\O,2.6089803013,0.35628 97339,4.1706867431\H,2.5372229784,0.1638891935,5.1251628188\O,0.605936 2501,-0.6758363679,4.2335119316\H,1.9510321473,-0.836690286,1.66890026 73\H,2.119503207,0.912024231,1.8239360084\Cl,-0.6084005716,1.833739749 7,2.0083289332\H,-0.5774052771,-0.5235198093,1.9901349538\H,-0.9709291 938,0.2154231555,-0.3784653676\H,0.6912599994,0.8289588519,-0.47489417 24\H,0.3956012748,-0.9156289822,-0.2975686379\\Version=EM64L-G09RevD.0 1\State=1-A\HF=-767.3065169\RMSD=8.227e-09\RMSF=6.406e-06\Dipole=0.807 2159,-0.520543,-0.4738132\Quadrupole=-1.0515367,-2.1795715,3.2311082,- 0.1192584,2.9535671,2.3562793\PG=C01 [X(C4H7Cl1O2)]\\@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 43 minutes 58.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:34:14 2019. 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-13362/379201/Gau-10756.chk" --------------------------------- C4H7O2Cl (S)-3-chlorobutyric acid --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0057970565,-0.0224836719,0.0264548319 C,0,0.0422031973,0.1002044481,1.5431561765 C,0,1.4457673915,-0.0402527079,2.1252832507 C,0,1.4395008203,-0.229993568,3.6304307725 O,0,2.568462355,0.2522501832,4.1985975588 H,0,2.4967050322,0.0598496428,5.1530736345 O,0,0.5654183039,-0.7798759186,4.2614227472 H,0,1.910514201,-0.9407298366,1.696811083 H,0,2.0789852607,0.8079846803,1.8518468241 Cl,0,-0.6489185178,1.7297001991,2.0362397489 H,0,-0.6179232234,-0.62755936,2.0180457695 H,0,-1.01144714,0.1113836049,-0.3505545519 H,0,0.6507420532,0.7249193012,-0.4469833567 H,0,0.3550833286,-1.0196685328,-0.2696578222 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0931 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0973 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.526 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.8374 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0913 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5171 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.1002 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3527 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.2102 calculate D2E/DX2 analytically ! ! R13 R(5,6) 0.9763 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 110.859 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.2092 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5445 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 108.388 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 108.3275 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 108.4313 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.2478 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 109.2625 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 111.4321 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 108.9792 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 109.2075 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 104.3068 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.7178 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.3792 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 111.4635 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 106.6047 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 110.339 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 107.0351 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.6339 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 125.248 calculate D2E/DX2 analytically ! ! A21 A(5,4,7) 123.0777 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 106.2018 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) -178.4325 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -56.7589 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 57.9743 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -57.7707 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,10) 63.903 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 178.6361 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 62.0728 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,10) -176.2536 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -61.5205 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -167.0635 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -49.317 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 68.2212 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) 71.1041 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) -171.1494 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -53.6111 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -42.258 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) 75.4885 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,9) -166.9733 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -151.3771 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,7) 30.8847 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,5) 89.8363 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,7) -87.9018 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -26.049 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,7) 156.2129 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -177.8779 calculate D2E/DX2 analytically ! ! D26 D(7,4,5,6) -0.0823 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 0.005797 -0.022484 0.026455 2 6 0 0.042203 0.100204 1.543156 3 6 0 1.445767 -0.040253 2.125283 4 6 0 1.439501 -0.229994 3.630431 5 8 0 2.568462 0.252250 4.198598 6 1 0 2.496705 0.059850 5.153074 7 8 0 0.565418 -0.779876 4.261423 8 1 0 1.910514 -0.940730 1.696811 9 1 0 2.078985 0.807985 1.851847 10 17 0 -0.648919 1.729700 2.036240 11 1 0 -0.617923 -0.627559 2.018046 12 1 0 -1.011447 0.111384 -0.350555 13 1 0 0.650742 0.724919 -0.446983 14 1 0 0.355083 -1.019669 -0.269658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522091 0.000000 3 C 2.545371 1.525973 0.000000 4 C 3.884226 2.533414 1.517073 0.000000 5 O 4.904030 3.668306 2.375844 1.352748 0.000000 6 H 5.700318 4.365514 3.206557 1.876201 0.976315 7 O 4.338407 2.904698 2.425933 1.210183 2.254200 8 H 2.694664 2.144234 1.100199 2.113264 2.848690 9 H 2.884414 2.178239 1.093270 2.156316 2.460827 10 Cl 2.745548 1.837400 2.743788 3.277703 4.148517 11 H 2.172919 1.091296 2.148313 2.644019 3.960041 12 H 1.093088 2.167128 3.491514 4.687422 5.790542 13 H 1.094856 2.172842 2.798948 4.261374 5.048018 14 H 1.097297 2.153672 2.807951 4.124347 5.146079 6 7 8 9 10 6 H 0.000000 7 O 2.286930 0.000000 8 H 3.645618 2.900412 0.000000 9 H 3.410615 3.258564 1.763639 0.000000 10 Cl 4.732653 3.567075 3.714445 2.885311 0.000000 11 H 4.472342 2.540913 2.567930 3.059693 2.357534 12 H 6.526845 4.954915 3.719746 3.858315 2.906400 13 H 5.933847 4.943761 2.992869 2.707656 2.977432 14 H 5.929411 4.542294 2.508505 3.288303 3.726152 11 12 13 14 11 H 0.000000 12 H 2.512203 0.000000 13 H 3.084652 1.774429 0.000000 14 H 2.516760 1.775733 1.778326 0.000000 Stoichiometry C4H7ClO2 Framework group C1[X(C4H7ClO2)] 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 2.128501 1.325568 0.046471 2 6 0 0.939574 0.416536 0.323731 3 6 0 -0.333969 0.854907 -0.393563 4 6 0 -1.571303 0.145417 0.123291 5 8 0 -2.520181 0.036016 -0.834617 6 1 0 -3.286060 -0.396831 -0.411222 7 8 0 -1.730240 -0.244203 1.257962 8 1 0 -0.485703 1.928349 -0.206121 9 1 0 -0.247376 0.727891 -1.475972 10 17 0 1.354719 -1.298055 -0.189950 11 1 0 0.739681 0.336606 1.393582 12 1 0 3.024304 0.961017 0.555864 13 1 0 2.340743 1.384078 -1.026021 14 1 0 1.910722 2.336760 0.412703 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3551009 1.3048565 1.1378893 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 369.8610773269 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= 123 RedAO= T EigKep= 3.41D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/379201/Gau-10756.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=30101346. 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) = -767.306516882 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 123 NOA= 32 NOB= 32 NVA= 91 NVB= 91 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=30039413. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.47D-15 2.22D-09 XBig12= 4.11D+01 3.68D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.47D-15 2.22D-09 XBig12= 9.97D+00 9.65D-01. 42 vectors produced by pass 2 Test12= 6.47D-15 2.22D-09 XBig12= 9.35D-02 4.30D-02. 42 vectors produced by pass 3 Test12= 6.47D-15 2.22D-09 XBig12= 2.76D-04 2.54D-03. 42 vectors produced by pass 4 Test12= 6.47D-15 2.22D-09 XBig12= 3.69D-07 1.33D-04. 25 vectors produced by pass 5 Test12= 6.47D-15 2.22D-09 XBig12= 2.60D-10 3.16D-06. 3 vectors produced by pass 6 Test12= 6.47D-15 2.22D-09 XBig12= 1.95D-13 5.21D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 238 with 45 vectors. Isotropic polarizability for W= 0.000000 56.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52874 -19.20540 -19.14743 -10.33100 -10.26090 Alpha occ. eigenvalues -- -10.21931 -10.19820 -9.44527 -7.20901 -7.19954 Alpha occ. eigenvalues -- -7.19940 -1.11372 -1.02358 -0.86607 -0.77674 Alpha occ. eigenvalues -- -0.73460 -0.63785 -0.58393 -0.51258 -0.49008 Alpha occ. eigenvalues -- -0.48906 -0.45417 -0.44141 -0.41661 -0.40465 Alpha occ. eigenvalues -- -0.38483 -0.37604 -0.36422 -0.32611 -0.29597 Alpha occ. eigenvalues -- -0.29340 -0.28482 Alpha virt. eigenvalues -- 0.00027 0.02042 0.06974 0.08875 0.12414 Alpha virt. eigenvalues -- 0.13638 0.15721 0.16663 0.17234 0.20631 Alpha virt. eigenvalues -- 0.21260 0.23549 0.29501 0.34027 0.39017 Alpha virt. eigenvalues -- 0.43862 0.44970 0.47389 0.50196 0.53870 Alpha virt. eigenvalues -- 0.54001 0.58166 0.58468 0.61225 0.62838 Alpha virt. eigenvalues -- 0.64791 0.66565 0.71019 0.75113 0.77502 Alpha virt. eigenvalues -- 0.80340 0.82628 0.83723 0.86119 0.87734 Alpha virt. eigenvalues -- 0.88500 0.89487 0.90101 0.91648 0.93033 Alpha virt. eigenvalues -- 0.93810 0.95989 0.98269 1.01062 1.04058 Alpha virt. eigenvalues -- 1.07094 1.10222 1.11730 1.14171 1.25349 Alpha virt. eigenvalues -- 1.35173 1.39419 1.42445 1.49146 1.54903 Alpha virt. eigenvalues -- 1.60316 1.63189 1.70279 1.75105 1.77374 Alpha virt. eigenvalues -- 1.79886 1.81795 1.84795 1.89285 1.93454 Alpha virt. eigenvalues -- 1.94689 1.95776 2.01259 2.04096 2.09537 Alpha virt. eigenvalues -- 2.21160 2.24549 2.28763 2.35910 2.38015 Alpha virt. eigenvalues -- 2.42146 2.45824 2.57863 2.61867 2.66275 Alpha virt. eigenvalues -- 2.71993 2.85914 2.96868 3.07944 3.82100 Alpha virt. eigenvalues -- 4.07429 4.16189 4.22958 4.28488 4.39223 Alpha virt. eigenvalues -- 4.53152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.132836 0.344326 -0.042945 0.003961 -0.000042 0.000003 2 C 0.344326 5.086519 0.332481 -0.031451 0.001727 -0.000287 3 C -0.042945 0.332481 5.325708 0.320188 -0.092221 0.011225 4 C 0.003961 -0.031451 0.320188 4.309263 0.287503 -0.007459 5 O -0.000042 0.001727 -0.092221 0.287503 8.227479 0.217017 6 H 0.000003 -0.000287 0.011225 -0.007459 0.217017 0.357694 7 O 0.000275 -0.001863 -0.087263 0.575549 -0.083681 0.010200 8 H -0.003508 -0.027196 0.347356 -0.025506 0.000613 -0.000348 9 H -0.002800 -0.033779 0.349627 -0.020447 0.004432 -0.000356 10 Cl -0.063186 0.244722 -0.065554 0.000482 -0.000327 -0.000004 11 H -0.040060 0.371547 -0.050363 -0.002615 0.000321 -0.000020 12 H 0.377608 -0.029510 0.004315 -0.000093 0.000000 0.000000 13 H 0.375485 -0.033342 -0.005464 0.000017 0.000000 0.000000 14 H 0.358684 -0.028424 -0.003382 -0.000041 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000275 -0.003508 -0.002800 -0.063186 -0.040060 0.377608 2 C -0.001863 -0.027196 -0.033779 0.244722 0.371547 -0.029510 3 C -0.087263 0.347356 0.349627 -0.065554 -0.050363 0.004315 4 C 0.575549 -0.025506 -0.020447 0.000482 -0.002615 -0.000093 5 O -0.083681 0.000613 0.004432 -0.000327 0.000321 0.000000 6 H 0.010200 -0.000348 -0.000356 -0.000004 -0.000020 0.000000 7 O 8.026326 -0.000658 0.002501 0.000464 0.012429 0.000001 8 H -0.000658 0.539202 -0.024335 0.005164 -0.000083 0.000012 9 H 0.002501 -0.024335 0.524558 -0.000643 0.005024 -0.000101 10 Cl 0.000464 0.005164 -0.000643 17.017775 -0.046094 -0.000395 11 H 0.012429 -0.000083 0.005024 -0.046094 0.536332 -0.003011 12 H 0.000001 0.000012 -0.000101 -0.000395 -0.003011 0.529974 13 H -0.000004 -0.000029 0.003181 -0.000014 0.004561 -0.027627 14 H 0.000012 0.002990 0.000023 0.005151 -0.001784 -0.026851 13 14 1 C 0.375485 0.358684 2 C -0.033342 -0.028424 3 C -0.005464 -0.003382 4 C 0.000017 -0.000041 5 O 0.000000 0.000000 6 H 0.000000 0.000000 7 O -0.000004 0.000012 8 H -0.000029 0.002990 9 H 0.003181 0.000023 10 Cl -0.000014 0.005151 11 H 0.004561 -0.001784 12 H -0.027627 -0.026851 13 H 0.544677 -0.028544 14 H -0.028544 0.566730 Mulliken charges: 1 1 C -0.440638 2 C -0.195468 3 C -0.343708 4 C 0.590649 5 O -0.562822 6 H 0.412335 7 O -0.454287 8 H 0.186327 9 H 0.193114 10 Cl -0.097541 11 H 0.213817 12 H 0.175679 13 H 0.167105 14 H 0.155437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057583 2 C 0.018349 3 C 0.035733 4 C 0.590649 5 O -0.150487 7 O -0.454287 10 Cl -0.097541 APT charges: 1 1 C 0.017541 2 C 0.463703 3 C -0.068400 4 C 1.082257 5 O -0.687754 6 H 0.281922 7 O -0.695368 8 H -0.001915 9 H 0.019532 10 Cl -0.381998 11 H -0.016657 12 H 0.000721 13 H 0.001831 14 H -0.015416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004677 2 C 0.447046 3 C -0.050782 4 C 1.082257 5 O -0.405832 7 O -0.695368 10 Cl -0.381998 Electronic spatial extent (au): = 1064.0311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5250 Y= 2.5459 Z= -0.8084 Tot= 2.7222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2355 YY= -47.4795 ZZ= -51.9345 XY= 3.7066 XZ= 2.5939 YZ= 1.0974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3143 YY= 0.0703 ZZ= -4.3846 XY= 3.7066 XZ= 2.5939 YZ= 1.0974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.0528 YYY= -2.0897 ZZZ= -2.2159 XYY= -6.2940 XXY= -4.2009 XXZ= -1.5424 XZZ= 5.7312 YZZ= 0.1941 YYZ= -0.2436 XYZ= -2.4700 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -709.3043 YYYY= -299.8763 ZZZZ= -159.1602 XXXY= 29.8052 XXXZ= 13.5764 YYYX= -6.1825 YYYZ= 4.6701 ZZZX= 3.9929 ZZZY= -0.4860 XXYY= -190.4414 XXZZ= -184.3409 YYZZ= -79.2006 XXYZ= 7.7365 YYXZ= -0.7208 ZZXY= -0.8832 N-N= 3.698610773269D+02 E-N=-2.550734926390D+03 KE= 7.631055821528D+02 Exact polarizability: 61.561 1.569 58.112 1.168 0.236 49.942 Approx polarizability: 73.529 -1.082 84.607 1.465 -0.407 82.194 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 --- -10.2602 -0.0043 -0.0042 -0.0035 4.1533 5.9575 Low frequencies --- 41.4817 79.9331 157.5651 Diagonal vibrational polarizability: 28.4832431 28.6397507 5.7756675 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 -- 41.4261 79.9318 157.5648 Red. masses -- 8.0683 5.1126 4.5438 Frc consts -- 0.0082 0.0192 0.0665 IR Inten -- 1.8253 1.1901 1.1428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.10 -0.09 0.02 0.19 0.03 0.00 0.22 2 6 -0.01 0.01 -0.04 -0.04 -0.11 -0.02 -0.07 0.05 -0.05 3 6 -0.01 -0.11 -0.12 -0.01 -0.17 -0.14 0.02 0.02 -0.21 4 6 -0.02 -0.04 -0.06 -0.07 0.04 0.00 0.09 0.00 -0.07 5 8 -0.23 0.41 0.09 -0.13 0.03 0.06 -0.06 -0.09 0.09 6 1 -0.23 0.44 0.12 -0.17 0.20 0.16 0.05 -0.14 0.22 7 8 0.11 -0.33 -0.14 -0.08 0.24 0.07 0.30 0.00 -0.04 8 1 -0.03 -0.08 -0.30 0.06 -0.13 -0.36 -0.02 0.04 -0.36 9 1 0.00 -0.27 -0.10 -0.01 -0.40 -0.11 0.05 -0.14 -0.19 10 17 0.10 -0.01 0.15 0.19 -0.04 -0.08 -0.13 0.02 0.00 11 1 -0.03 0.11 -0.04 -0.16 -0.19 -0.05 -0.26 0.04 -0.08 12 1 -0.04 0.14 -0.05 -0.12 0.05 0.25 -0.12 -0.04 0.45 13 1 -0.03 -0.05 -0.10 0.02 0.14 0.22 0.30 0.00 0.28 14 1 -0.11 0.07 -0.21 -0.22 -0.03 0.26 -0.03 0.00 0.18 4 5 6 A A A Frequencies -- 254.9993 304.2896 328.6753 Red. masses -- 1.1486 2.4969 3.0484 Frc consts -- 0.0440 0.1362 0.1940 IR Inten -- 0.0932 0.6322 2.7462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.00 -0.14 0.18 -0.01 -0.14 0.00 -0.01 2 6 0.01 -0.01 0.00 0.04 -0.04 0.03 -0.08 -0.07 -0.04 3 6 0.02 -0.02 -0.02 0.07 -0.08 0.02 -0.06 0.20 0.06 4 6 0.02 0.00 -0.01 0.07 -0.02 0.03 -0.01 0.10 -0.05 5 8 0.02 0.01 -0.01 0.13 0.06 -0.02 -0.05 -0.02 0.00 6 1 0.01 0.01 0.00 0.05 0.13 -0.09 0.07 -0.20 0.02 7 8 0.03 0.01 -0.01 0.02 0.01 0.03 0.13 0.04 -0.05 8 1 0.03 -0.01 -0.05 0.06 -0.06 -0.07 0.05 0.14 0.51 9 1 0.04 -0.05 -0.01 0.08 -0.16 0.03 -0.10 0.62 0.01 10 17 -0.02 -0.02 0.02 -0.07 -0.07 -0.02 0.08 -0.11 0.03 11 1 0.01 -0.02 0.00 0.06 -0.06 0.03 -0.09 -0.11 -0.05 12 1 0.12 -0.18 -0.46 -0.10 0.60 0.21 -0.13 0.12 0.04 13 1 -0.40 0.53 -0.05 -0.02 0.01 0.01 -0.10 -0.02 0.00 14 1 0.09 -0.10 0.52 -0.53 0.20 -0.28 -0.27 0.00 -0.07 7 8 9 A A A Frequencies -- 406.3409 454.7800 533.9825 Red. masses -- 3.6653 3.9765 1.9145 Frc consts -- 0.3566 0.4846 0.3216 IR Inten -- 8.8651 13.9407 13.4588 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.21 0.06 0.05 0.06 -0.02 0.01 0.03 -0.01 2 6 0.15 0.09 -0.20 0.14 -0.04 0.21 0.02 0.03 0.10 3 6 -0.02 0.06 -0.02 0.14 -0.06 0.11 0.04 0.06 -0.01 4 6 -0.04 -0.03 0.01 0.00 -0.07 -0.18 -0.06 0.19 0.04 5 8 -0.08 -0.03 0.03 -0.24 -0.08 0.03 -0.03 -0.03 0.04 6 1 -0.05 -0.03 0.10 -0.15 0.11 0.38 0.26 -0.59 -0.01 7 8 -0.13 -0.04 0.00 0.03 0.10 -0.12 -0.04 -0.07 -0.05 8 1 -0.05 0.03 0.17 0.03 -0.10 0.28 0.22 0.17 -0.48 9 1 -0.18 0.24 -0.05 0.42 0.17 0.11 0.09 -0.39 0.04 10 17 -0.02 -0.11 0.02 -0.03 0.02 -0.02 0.01 -0.04 -0.02 11 1 0.18 0.09 -0.19 0.23 -0.05 0.22 0.04 -0.01 0.10 12 1 0.09 0.19 0.23 0.18 0.26 -0.11 0.06 0.09 -0.05 13 1 0.47 0.44 0.13 -0.13 -0.07 -0.07 -0.08 -0.06 -0.03 14 1 0.03 0.12 0.21 -0.03 0.09 -0.15 0.02 0.06 -0.08 10 11 12 A A A Frequencies -- 613.9835 651.7088 710.1031 Red. masses -- 4.0216 2.4244 1.8282 Frc consts -- 0.8932 0.6067 0.5431 IR Inten -- 48.5199 74.1319 59.0117 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.07 0.01 -0.05 -0.01 0.01 0.02 0.00 0.00 2 6 -0.09 0.27 0.18 -0.08 0.11 0.05 0.04 -0.07 -0.02 3 6 -0.14 0.00 0.05 0.04 0.11 -0.07 -0.01 0.03 0.04 4 6 -0.07 -0.08 0.01 0.12 -0.02 -0.03 -0.10 0.14 0.05 5 8 -0.02 0.02 -0.13 0.08 -0.05 0.12 0.00 -0.10 -0.08 6 1 -0.25 0.24 -0.32 -0.09 0.66 0.56 -0.40 0.79 0.11 7 8 0.14 0.05 0.07 -0.13 -0.03 -0.07 0.06 -0.06 0.01 8 1 -0.40 0.01 -0.21 -0.07 0.10 -0.10 0.18 0.09 -0.16 9 1 0.02 -0.19 0.09 0.11 0.07 -0.06 -0.08 -0.17 0.05 10 17 0.03 -0.12 -0.05 0.02 -0.05 -0.02 0.00 0.02 0.01 11 1 -0.01 0.13 0.18 -0.17 0.05 0.03 0.10 -0.06 -0.01 12 1 0.03 -0.12 -0.06 -0.04 -0.08 -0.06 0.04 0.07 0.02 13 1 -0.02 -0.14 -0.02 -0.14 -0.13 -0.02 0.04 0.06 0.00 14 1 0.41 0.19 -0.11 0.09 0.04 -0.07 -0.09 -0.03 0.02 13 14 15 A A A Frequencies -- 881.8566 924.6614 946.1006 Red. masses -- 2.6810 1.8823 2.1120 Frc consts -- 1.2284 0.9482 1.1138 IR Inten -- 10.9846 5.1757 9.2988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.05 -0.08 -0.11 -0.03 -0.11 0.01 -0.03 2 6 -0.04 0.04 -0.05 0.06 0.04 -0.05 -0.04 0.13 -0.04 3 6 -0.12 -0.17 0.20 0.03 0.15 0.08 0.21 -0.08 0.01 4 6 0.04 0.11 -0.07 0.05 -0.12 -0.02 -0.04 0.05 0.05 5 8 0.07 0.00 0.06 -0.05 0.01 -0.03 -0.05 -0.02 -0.04 6 1 0.23 0.00 0.35 -0.04 -0.02 -0.04 -0.09 0.00 -0.10 7 8 0.03 0.04 -0.15 -0.01 0.02 0.03 0.00 -0.03 0.05 8 1 -0.15 -0.14 0.02 -0.12 0.21 -0.43 0.43 -0.09 0.27 9 1 -0.16 -0.27 0.21 0.21 -0.32 0.14 0.32 0.20 -0.01 10 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 11 1 0.29 0.09 0.01 0.38 0.09 0.02 0.01 0.25 -0.03 12 1 -0.30 -0.28 0.21 -0.18 -0.03 0.18 -0.39 -0.39 0.16 13 1 0.36 0.15 0.04 0.16 0.20 0.04 0.19 -0.01 0.03 14 1 0.11 -0.02 0.15 -0.36 -0.24 0.19 0.19 0.03 0.09 16 17 18 A A A Frequencies -- 1048.7553 1107.9044 1149.2250 Red. masses -- 1.7519 2.1752 1.8163 Frc consts -- 1.1353 1.5731 1.4134 IR Inten -- 21.8837 34.9106 18.4409 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.13 -0.02 -0.09 -0.06 0.14 -0.11 0.04 0.02 2 6 0.07 0.11 0.08 0.16 0.13 -0.12 0.16 -0.04 0.04 3 6 -0.03 -0.07 -0.09 0.02 -0.04 0.06 -0.06 0.03 -0.11 4 6 -0.05 0.08 0.02 0.06 0.04 0.02 -0.07 0.01 -0.01 5 8 0.03 -0.01 0.02 -0.05 0.00 -0.06 0.05 0.00 0.06 6 1 0.00 0.00 -0.02 0.09 -0.03 0.18 -0.10 0.02 -0.21 7 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.23 -0.15 0.22 -0.11 -0.05 0.00 -0.31 -0.02 -0.03 9 1 -0.06 0.26 -0.13 -0.45 -0.08 0.02 0.18 0.19 -0.12 10 17 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.10 0.43 0.12 -0.01 -0.08 -0.17 0.54 -0.22 0.09 12 1 0.10 0.26 0.09 0.10 -0.04 -0.19 -0.27 -0.35 0.03 13 1 -0.03 0.22 0.00 -0.56 -0.43 0.02 0.05 -0.22 0.03 14 1 -0.52 -0.29 0.15 0.02 0.08 -0.20 0.30 0.12 0.01 19 20 21 A A A Frequencies -- 1184.5700 1230.6701 1308.8248 Red. masses -- 2.2198 1.2954 1.3012 Frc consts -- 1.8352 1.1559 1.3133 IR Inten -- 190.8136 48.7533 7.5075 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.06 -0.03 0.00 0.01 -0.01 0.01 -0.06 2 6 -0.04 0.09 -0.13 0.05 -0.01 0.03 0.04 0.00 0.03 3 6 0.03 -0.03 0.08 -0.03 0.02 0.01 0.10 0.01 0.03 4 6 -0.17 -0.02 -0.05 -0.03 -0.08 -0.04 0.04 0.04 0.02 5 8 0.08 -0.01 0.13 0.02 0.00 0.07 -0.02 -0.02 0.04 6 1 -0.24 0.03 -0.44 -0.19 0.03 -0.32 -0.26 0.00 -0.41 7 8 0.02 0.02 -0.06 0.00 0.03 -0.05 0.00 0.01 -0.04 8 1 -0.01 -0.01 -0.07 0.61 0.10 0.01 -0.50 -0.06 -0.04 9 1 0.57 -0.01 0.12 -0.48 -0.11 -0.01 -0.34 -0.06 0.01 10 17 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.05 -0.26 -0.17 -0.06 0.43 0.06 -0.49 -0.20 -0.08 12 1 0.21 0.17 -0.12 -0.04 -0.04 0.01 -0.13 -0.08 0.09 13 1 -0.26 -0.05 -0.01 -0.03 -0.06 0.01 0.14 0.06 -0.02 14 1 -0.16 -0.02 -0.13 0.05 0.01 0.02 -0.01 -0.05 0.10 22 23 24 A A A Frequencies -- 1324.5989 1366.7742 1439.4111 Red. masses -- 1.2154 1.6884 2.0094 Frc consts -- 1.2564 1.8583 2.4529 IR Inten -- 32.9991 16.9085 64.1626 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.04 0.03 -0.01 0.05 0.01 0.00 0.01 2 6 0.00 0.10 0.05 -0.14 -0.01 -0.03 -0.10 -0.01 0.01 3 6 -0.02 -0.02 -0.03 0.03 -0.01 -0.02 0.19 0.02 0.00 4 6 0.02 -0.02 0.00 0.15 0.05 0.06 -0.18 -0.06 -0.06 5 8 0.00 0.00 0.00 -0.05 -0.03 0.02 0.05 0.02 0.00 6 1 -0.01 0.01 -0.01 -0.31 0.00 -0.46 0.21 -0.01 0.30 7 8 0.00 0.00 0.00 -0.02 0.00 -0.04 0.02 0.01 0.02 8 1 0.41 0.02 0.08 -0.08 -0.05 0.11 -0.29 -0.01 -0.14 9 1 -0.23 0.03 -0.06 -0.12 -0.03 -0.03 -0.67 0.07 -0.08 10 17 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.14 -0.82 -0.01 0.71 0.08 0.13 0.43 -0.02 0.10 12 1 -0.05 0.04 0.12 0.14 0.09 -0.08 0.03 0.03 -0.01 13 1 0.04 0.13 -0.02 -0.09 0.04 0.02 -0.02 0.08 0.01 14 1 -0.10 -0.08 0.06 0.02 0.07 -0.14 0.04 0.04 -0.09 25 26 27 A A A Frequencies -- 1442.6620 1483.6282 1515.9068 Red. masses -- 1.2509 1.1014 1.0462 Frc consts -- 1.5339 1.4284 1.4165 IR Inten -- 4.0771 13.5313 6.4294 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.09 -0.02 0.00 0.00 0.00 0.02 -0.02 0.04 2 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 0.02 3 6 0.00 0.00 0.00 -0.01 -0.06 0.05 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.03 0.00 -0.05 0.00 0.00 -0.01 7 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 -0.02 0.08 0.09 -0.67 0.03 0.02 -0.06 9 1 -0.01 0.03 -0.01 -0.05 0.71 -0.05 0.00 0.07 -0.01 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.07 0.03 0.02 -0.01 0.02 0.00 -0.08 0.00 0.01 12 1 -0.23 -0.46 0.17 0.04 0.05 -0.04 -0.10 -0.45 -0.08 13 1 -0.39 -0.39 -0.13 0.06 -0.06 0.01 -0.02 0.52 0.05 14 1 -0.54 -0.14 0.19 0.01 -0.02 0.06 -0.24 0.17 -0.63 28 29 30 A A A Frequencies -- 1527.1398 1851.2162 3040.4996 Red. masses -- 1.0461 9.7882 1.0682 Frc consts -- 1.4374 19.7637 5.8184 IR Inten -- 3.3828 248.2860 4.7067 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 0.00 0.00 -0.01 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.02 0.02 -0.05 0.01 -0.07 0.01 4 6 0.00 0.00 0.00 -0.14 -0.25 0.66 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.02 -0.07 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.24 -0.02 0.39 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.07 0.15 -0.42 0.00 0.00 0.00 8 1 -0.02 0.01 -0.05 0.02 0.02 -0.05 -0.12 0.92 0.17 9 1 0.03 0.05 0.00 0.18 0.15 -0.04 0.02 -0.05 -0.24 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.05 -0.01 -0.07 -0.01 0.01 0.00 0.00 0.00 12 1 -0.24 0.20 0.60 -0.02 -0.02 0.01 -0.06 0.03 -0.03 13 1 -0.56 0.27 -0.12 0.01 0.02 0.00 -0.02 0.00 0.09 14 1 0.36 0.06 -0.04 0.01 0.00 0.00 0.04 -0.15 -0.06 31 32 33 A A A Frequencies -- 3054.4407 3119.6877 3126.4119 Red. masses -- 1.0400 1.0977 1.0920 Frc consts -- 5.7168 6.2943 6.2885 IR Inten -- 19.4161 11.8532 1.3754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.03 0.05 0.06 -0.01 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 3 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 -0.07 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.19 0.03 0.01 -0.04 -0.01 -0.02 0.20 0.02 9 1 0.00 -0.01 -0.05 0.01 -0.01 -0.09 -0.07 0.10 0.86 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.06 -0.03 0.35 0.07 0.03 -0.35 12 1 0.32 -0.14 0.19 0.17 -0.06 0.12 0.12 -0.05 0.07 13 1 0.09 0.02 -0.49 0.13 0.04 -0.69 0.02 0.01 -0.12 14 1 -0.15 0.68 0.25 0.12 -0.52 -0.18 0.03 -0.15 -0.05 34 35 36 A A A Frequencies -- 3141.9516 3153.6033 3681.1044 Red. masses -- 1.0933 1.0981 1.0639 Frc consts -- 6.3588 6.4345 8.4937 IR Inten -- 8.2500 15.9384 48.9887 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.02 -0.06 0.00 0.00 0.00 2 6 0.01 0.00 -0.05 0.01 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.44 -0.41 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.10 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 9 1 -0.03 0.04 0.37 -0.01 0.02 0.17 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.11 -0.06 0.65 -0.10 -0.05 0.55 0.00 0.00 0.00 12 1 -0.48 0.20 -0.27 0.53 -0.22 0.30 0.00 0.00 0.00 13 1 0.02 0.00 -0.09 -0.10 -0.02 0.46 0.00 0.00 0.00 14 1 -0.04 0.22 0.09 0.00 -0.02 -0.02 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 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 122.01346 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 537.909665 1383.095535 1586.042898 X 0.998460 0.054573 0.009995 Y -0.054412 0.998394 -0.015758 Z -0.010839 0.015190 0.999826 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16102 0.06262 0.05461 Rotational constants (GHZ): 3.35510 1.30486 1.13789 Zero-point vibrational energy 290629.1 (Joules/Mol) 69.46202 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.60 115.00 226.70 366.89 437.80 (Kelvin) 472.89 584.63 654.33 768.28 883.38 937.66 1021.68 1268.79 1330.38 1361.23 1508.92 1594.03 1653.48 1704.33 1770.66 1883.10 1905.80 1966.48 2070.99 2075.67 2134.61 2181.05 2197.21 2663.48 4374.60 4394.65 4488.53 4498.20 4520.56 4537.33 5296.28 Zero-point correction= 0.110695 (Hartree/Particle) Thermal correction to Energy= 0.118540 Thermal correction to Enthalpy= 0.119484 Thermal correction to Gibbs Free Energy= 0.077162 Sum of electronic and zero-point Energies= -767.195822 Sum of electronic and thermal Energies= -767.187977 Sum of electronic and thermal Enthalpies= -767.187033 Sum of electronic and thermal Free Energies= -767.229355 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.385 27.052 89.075 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.311 Rotational 0.889 2.981 28.558 Vibrational 72.607 21.091 20.205 Vibration 1 0.594 1.981 5.190 Vibration 2 0.600 1.963 3.893 Vibration 3 0.621 1.894 2.579 Vibration 4 0.665 1.754 1.696 Vibration 5 0.695 1.666 1.393 Vibration 6 0.712 1.618 1.267 Vibration 7 0.771 1.456 0.940 Vibration 8 0.813 1.350 0.781 Vibration 9 0.889 1.175 0.578 Vibration 10 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.322282D-35 -35.491763 -81.722805 Total V=0 0.265577D+16 15.424190 35.515510 Vib (Bot) 0.156453D-48 -48.805615 -112.379081 Vib (Bot) 1 0.499396D+01 0.698445 1.608229 Vib (Bot) 2 0.257652D+01 0.411033 0.946440 Vib (Bot) 3 0.128402D+01 0.108571 0.249994 Vib (Bot) 4 0.763554D+00 -0.117160 -0.269772 Vib (Bot) 5 0.623469D+00 -0.205185 -0.472456 Vib (Bot) 6 0.568945D+00 -0.244929 -0.563971 Vib (Bot) 7 0.436592D+00 -0.359924 -0.828755 Vib (Bot) 8 0.375611D+00 -0.425262 -0.979201 Vib (Bot) 9 0.298390D+00 -0.525216 -1.209354 Vib (Bot) 10 0.239694D+00 -0.620342 -1.428390 Vib (V=0) 0.128925D+03 2.110338 4.859234 Vib (V=0) 1 0.551893D+01 0.741855 1.708184 Vib (V=0) 2 0.312459D+01 0.494793 1.139302 Vib (V=0) 3 0.187793D+01 0.273680 0.630172 Vib (V=0) 4 0.141270D+01 0.150049 0.345500 Vib (V=0) 5 0.129920D+01 0.113675 0.261745 Vib (V=0) 6 0.125743D+01 0.099484 0.229069 Vib (V=0) 7 0.116379D+01 0.065873 0.151679 Vib (V=0) 8 0.112537D+01 0.051294 0.118109 Vib (V=0) 9 0.108227D+01 0.034335 0.079059 Vib (V=0) 10 0.105448D+01 0.023040 0.053052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529745D+08 7.724067 17.785321 Rotational 0.388852D+06 5.589785 12.870955 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000809 -0.000004724 -0.000005460 2 6 0.000017237 -0.000022737 0.000000953 3 6 -0.000005787 0.000009199 0.000005196 4 6 0.000004697 0.000007573 0.000001938 5 8 -0.000006720 0.000007235 -0.000006268 6 1 -0.000005819 0.000006780 0.000003215 7 8 -0.000002400 0.000000571 -0.000000146 8 1 0.000004439 0.000000625 0.000001452 9 1 -0.000002120 0.000003165 0.000000564 10 17 -0.000012420 0.000008413 -0.000000059 11 1 -0.000000304 -0.000001769 -0.000001607 12 1 0.000002169 -0.000008187 -0.000001216 13 1 0.000000621 -0.000003114 0.000002222 14 1 0.000005599 -0.000003031 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022737 RMS 0.000006411 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015021 RMS 0.000002891 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 --- 0.00100 0.00312 0.00432 0.02291 0.03500 Eigenvalues --- 0.03615 0.04296 0.04630 0.04764 0.04901 Eigenvalues --- 0.05492 0.07939 0.08617 0.11293 0.12922 Eigenvalues --- 0.13900 0.14433 0.15661 0.17049 0.17914 Eigenvalues --- 0.19688 0.20580 0.23386 0.24928 0.29195 Eigenvalues --- 0.31380 0.32980 0.33734 0.34311 0.34627 Eigenvalues --- 0.34845 0.35111 0.35409 0.41540 0.49504 Eigenvalues --- 0.89450 Angle between quadratic step and forces= 74.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011105 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87633 0.00000 0.00000 0.00000 0.00000 2.87634 R2 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R3 2.06898 0.00000 0.00000 0.00000 0.00000 2.06897 R4 2.07359 0.00000 0.00000 0.00000 0.00000 2.07359 R5 2.88367 -0.00001 0.00000 -0.00004 -0.00004 2.88363 R6 3.47218 0.00002 0.00000 0.00012 0.00012 3.47230 R7 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06225 R8 2.86685 -0.00001 0.00000 -0.00002 -0.00002 2.86683 R9 2.07907 0.00000 0.00000 0.00001 0.00001 2.07909 R10 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R11 2.55632 -0.00001 0.00000 -0.00002 -0.00002 2.55631 R12 2.28691 0.00000 0.00000 0.00000 0.00000 2.28692 R13 1.84497 0.00000 0.00000 0.00000 0.00000 1.84497 A1 1.93485 0.00000 0.00000 -0.00001 -0.00001 1.93484 A2 1.94097 0.00000 0.00000 -0.00003 -0.00003 1.94094 A3 1.91191 0.00000 0.00000 0.00002 0.00002 1.91193 A4 1.89173 0.00000 0.00000 0.00001 0.00001 1.89174 A5 1.89067 0.00000 0.00000 0.00000 0.00000 1.89068 A6 1.89248 0.00000 0.00000 0.00000 0.00000 1.89249 A7 1.97655 0.00000 0.00000 0.00003 0.00003 1.97658 A8 1.90699 0.00000 0.00000 -0.00005 -0.00005 1.90694 A9 1.94486 0.00000 0.00000 0.00002 0.00002 1.94488 A10 1.90205 0.00000 0.00000 -0.00001 -0.00001 1.90203 A11 1.90603 0.00000 0.00000 0.00005 0.00005 1.90608 A12 1.82050 0.00000 0.00000 -0.00005 -0.00005 1.82045 A13 1.96730 0.00000 0.00000 0.00001 0.00001 1.96731 A14 1.89157 0.00000 0.00000 0.00000 0.00000 1.89157 A15 1.94541 0.00000 0.00000 0.00001 0.00001 1.94542 A16 1.86060 0.00000 0.00000 -0.00001 -0.00001 1.86059 A17 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A18 1.86811 0.00000 0.00000 -0.00002 -0.00002 1.86809 A19 1.94838 0.00000 0.00000 -0.00001 -0.00001 1.94836 A20 2.18599 0.00000 0.00000 0.00001 0.00001 2.18599 A21 2.14811 0.00000 0.00000 0.00001 0.00001 2.14812 A22 1.85357 0.00000 0.00000 -0.00002 -0.00002 1.85355 D1 -3.11423 0.00000 0.00000 0.00005 0.00005 -3.11418 D2 -0.99063 0.00000 0.00000 0.00002 0.00002 -0.99061 D3 1.01184 0.00000 0.00000 -0.00005 -0.00005 1.01179 D4 -1.00829 0.00000 0.00000 0.00004 0.00004 -1.00825 D5 1.11532 0.00000 0.00000 0.00001 0.00001 1.11533 D6 3.11779 0.00000 0.00000 -0.00007 -0.00007 3.11772 D7 1.08337 0.00000 0.00000 0.00004 0.00004 1.08341 D8 -3.07621 0.00000 0.00000 0.00001 0.00001 -3.07620 D9 -1.07373 0.00000 0.00000 -0.00007 -0.00007 -1.07380 D10 -2.91581 0.00000 0.00000 -0.00003 -0.00003 -2.91584 D11 -0.86074 0.00000 0.00000 -0.00004 -0.00004 -0.86078 D12 1.19068 0.00000 0.00000 -0.00005 -0.00005 1.19063 D13 1.24100 0.00000 0.00000 0.00002 0.00002 1.24102 D14 -2.98712 0.00000 0.00000 0.00001 0.00001 -2.98711 D15 -0.93569 0.00000 0.00000 -0.00001 -0.00001 -0.93570 D16 -0.73754 0.00000 0.00000 0.00006 0.00006 -0.73748 D17 1.31752 0.00000 0.00000 0.00006 0.00006 1.31758 D18 -2.91423 0.00000 0.00000 0.00004 0.00004 -2.91420 D19 -2.64203 0.00000 0.00000 -0.00029 -0.00029 -2.64232 D20 0.53904 0.00000 0.00000 -0.00027 -0.00027 0.53877 D21 1.56794 0.00000 0.00000 -0.00029 -0.00029 1.56765 D22 -1.53418 0.00000 0.00000 -0.00027 -0.00027 -1.53444 D23 -0.45464 0.00000 0.00000 -0.00026 -0.00026 -0.45490 D24 2.72643 0.00000 0.00000 -0.00024 -0.00024 2.72619 D25 -3.10455 0.00000 0.00000 0.00004 0.00004 -3.10452 D26 -0.00144 0.00000 0.00000 0.00001 0.00001 -0.00142 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000473 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-2.197511D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.526 -DE/DX = 0.0 ! ! R6 R(2,10) 1.8374 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0913 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5171 -DE/DX = 0.0 ! ! R9 R(3,8) 1.1002 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3527 -DE/DX = 0.0 ! ! R12 R(4,7) 1.2102 -DE/DX = 0.0 ! ! R13 R(5,6) 0.9763 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.859 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.2092 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5445 -DE/DX = 0.0 ! ! A4 A(12,1,13) 108.388 -DE/DX = 0.0 ! ! A5 A(12,1,14) 108.3275 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.4313 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2478 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.2625 -DE/DX = 0.0 ! ! A9 A(1,2,11) 111.4321 -DE/DX = 0.0 ! ! A10 A(3,2,10) 108.9792 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.2075 -DE/DX = 0.0 ! ! A12 A(10,2,11) 104.3068 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.7178 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.3792 -DE/DX = 0.0 ! ! A15 A(2,3,9) 111.4635 -DE/DX = 0.0 ! ! A16 A(4,3,8) 106.6047 -DE/DX = 0.0 ! ! A17 A(4,3,9) 110.339 -DE/DX = 0.0 ! ! A18 A(8,3,9) 107.0351 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.6339 -DE/DX = 0.0 ! ! A20 A(3,4,7) 125.248 -DE/DX = 0.0 ! ! A21 A(5,4,7) 123.0777 -DE/DX = 0.0 ! ! A22 A(4,5,6) 106.2018 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.4325 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -56.7589 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 57.9743 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -57.7707 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 63.903 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 178.6361 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 62.0728 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -176.2536 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -61.5205 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -167.0635 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -49.317 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 68.2212 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 71.1041 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -171.1494 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -53.6111 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -42.258 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 75.4885 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -166.9733 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -151.3771 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) 30.8847 -DE/DX = 0.0 ! ! D21 D(8,3,4,5) 89.8363 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) -87.9018 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -26.049 -DE/DX = 0.0 ! ! D24 D(9,3,4,7) 156.2129 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -177.8779 -DE/DX = 0.0 ! ! D26 D(7,4,5,6) -0.0823 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C4H7Cl1O2\BESSELMAN\23-May-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C4H7O2Cl (S)-3-chlorobutyric acid\\0,1\C,0.0057970565,-0.022483 6719,0.0264548319\C,0.0422031973,0.1002044481,1.5431561765\C,1.4457673 915,-0.0402527079,2.1252832507\C,1.4395008203,-0.229993568,3.630430772 5\O,2.568462355,0.2522501832,4.1985975588\H,2.4967050322,0.0598496428, 5.1530736345\O,0.5654183039,-0.7798759186,4.2614227472\H,1.910514201,- 0.9407298366,1.696811083\H,2.0789852607,0.8079846803,1.8518468241\Cl,- 0.6489185178,1.7297001991,2.0362397489\H,-0.6179232234,-0.62755936,2.0 180457695\H,-1.01144714,0.1113836049,-0.3505545519\H,0.6507420532,0.72 49193012,-0.4469833567\H,0.3550833286,-1.0196685328,-0.2696578222\\Ver sion=EM64L-G09RevD.01\State=1-A\HF=-767.3065169\RMSD=3.820e-09\RMSF=6. 411e-06\ZeroPoint=0.1106948\Thermal=0.1185396\Dipole=0.8072161,-0.5205 442,-0.4738138\DipoleDeriv=0.0385667,0.0525295,-0.0585274,0.062595,0.0 15173,-0.0526479,-0.0103482,-0.0109015,-0.0011154,0.3746287,-0.3162916 ,0.0481294,-0.3461303,0.7003833,0.2230993,-0.0385078,0.2104935,0.31609 59,-0.0032986,0.0051474,-0.0013844,0.042672,0.0483116,-0.0557174,-0.03 52515,-0.0229703,-0.2502121,1.3784203,0.4719583,0.2627252,0.5243668,0. 5383081,-0.0091098,0.2492271,-0.1563982,1.3300424,-0.9960356,-0.223597 1,-0.358759,-0.2378146,-0.4458843,-0.1416756,-0.4757954,-0.1350641,-0. 6213424,0.3139381,-0.0310678,0.0901167,-0.0267093,0.3165031,0.0610688, 0.0391992,0.0409969,0.2153244,-0.7966898,-0.2043524,-0.0353504,-0.2621 23,-0.4899294,0.089897,0.1712556,0.2363649,-0.7994847,0.0181963,0.0766 552,0.000654,0.0697698,-0.0385805,-0.0331837,0.0019397,-0.0203672,0.01 46403,0.0212919,-0.036567,-0.0115483,-0.0687478,0.0052599,0.0507946,0. 0070336,0.0331931,0.0320446,-0.322727,0.1803772,0.023629,0.2333384,-0. 5362556,-0.1446395,0.036938,-0.1257517,-0.2870102,0.0035929,0.0160229, 0.0258281,0.006841,-0.0829205,-0.0105716,0.0608137,-0.0095462,0.029356 7,-0.0792333,0.013035,-0.0786308,0.0193968,0.0803058,0.0145858,-0.0473 076,0.005059,0.0010906,-0.0012858,-0.0787475,0.0603,-0.079495,-0.01059 38,0.0636193,0.016546,0.0144936,0.0173725,0.0506353,0.0748979,0.032817 8,0.0620403,-0.1000807,-0.0555193,0.0242575,-0.0596019,0.0031974\Polar =55.2423042,-3.2628921,53.7855103,3.4141906,2.0892871,60.5863923\PG=C0 1 [X(C4H7Cl1O2)]\NImag=0\\0.59561940,0.00020277,0.57878984,0.00440433, -0.02012545,0.48359104,-0.08243499,-0.00730663,-0.00297738,0.48406551, -0.00668458,-0.07160461,0.00073131,0.10469889,0.40275738,-0.00229090,- 0.00002311,-0.20316488,-0.02013462,-0.07811544,0.48899412,-0.00112381, -0.00183249,-0.00605644,-0.17676975,-0.00194437,-0.03645365,0.52618702 ,-0.00023966,0.00181031,0.00138748,-0.00243266,-0.07232489,0.01122896, 0.04624160,0.57944240,-0.03468708,0.00217731,-0.01551834,-0.03458892,0 .00817515,-0.09592693,-0.02166392,0.00006592,0.49018422,-0.00738251,-0 .00033763,-0.00064202,0.00448123,0.00343290,-0.03569893,-0.08457233,0. 00443182,-0.00965348,0.73166223,-0.00097258,-0.00027430,-0.00023392,0. 00251022,-0.00165814,0.00576781,0.00190027,-0.09002630,0.00894807,0.28 111379,0.39128193,0.00227380,0.00023666,0.00056815,-0.01961383,0.00276 647,-0.01533244,0.00237716,0.01341257,-0.18273494,-0.13984721,-0.14977 740,0.72744428,-0.00035966,0.00063149,0.00006027,0.00152867,-0.0013449 9,-0.00020236,-0.00178721,-0.00568206,-0.00849172,-0.21409819,-0.06877 578,-0.05185819,0.33855033,0.00009696,0.00030063,0.00002638,0.00125943 ,-0.00017924,0.00033904,-0.00259893,0.00850407,-0.00066020,-0.06352208 ,-0.09370541,-0.00891849,0.14419844,0.12606511,-0.00316168,0.00081168, -0.00014576,0.00577006,-0.00233456,-0.00677503,-0.03709815,-0.01108292 ,-0.02605927,-0.08415034,-0.02575434,-0.16763529,0.04773184,-0.0665166 4,0.60640059,-0.00037602,0.00005350,-0.00006067,0.00046446,-0.00024512 ,-0.00114854,-0.00324734,-0.00423346,-0.00164464,0.00433862,0.00804615 ,-0.05220438,-0.04744298,-0.02469261,0.06299911,0.04563856,-0.00027281 ,-0.00004396,0.00001377,0.00011921,0.00078432,-0.00103538,-0.00491699, 0.00366902,0.00050511,0.00012568,0.00817250,-0.02053351,-0.01713272,-0 .04427971,0.10075687,0.01835699,0.03762197,-0.00051444,-0.00001893,0.0 0000495,0.00069771,-0.00045369,-0.00112403,-0.00505235,-0.00038600,0.0 0156871,-0.00639263,0.00282290,-0.03391535,0.01839357,0.07837956,-0.44 290519,-0.01565874,-0.08265215,0.47229026,0.00195372,0.00096861,0.0000 1813,-0.00490627,-0.00054549,-0.00070587,-0.00027942,-0.01162845,0.015 60203,-0.42818487,-0.22149784,0.24766235,-0.07656710,-0.05585785,0.011 58866,0.00103992,0.00288322,0.00804946,0.50085265,0.00039940,0.0001966 5,-0.00012532,-0.00247706,-0.00045225,-0.00264927,-0.01217667,0.012889 80,0.01266324,-0.21876043,-0.21474112,0.16544994,-0.05407091,0.0015857 5,0.00395530,0.00266396,-0.00573603,0.00258779,0.28379748,0.20642027,- 0.00056396,0.00085427,0.00000946,0.00562061,-0.00169266,0.00018290,0.0 3233836,0.02504444,-0.02239340,0.23970662,0.16105377,-0.31089367,-0.00 333596,-0.00346878,0.03837856,0.00793739,0.00238449,0.00354486,-0.2800 1422,-0.18714243,0.30175390,0.00147820,0.00048493,0.00090554,-0.012668 27,0.02477491,0.01072305,-0.08961507,0.08617463,0.04041376,-0.00067710 ,-0.00040965,0.00243013,-0.00091124,0.00033838,-0.00105081,-0.00019195 ,0.00037224,0.00026001,0.00070819,-0.00080398,0.00010159,0.09714444,-0 .00064556,0.00024935,-0.00075579,0.00152162,-0.00437796,-0.00097943,0. 08580399,-0.21688921,-0.08089746,-0.00281864,0.00409169,0.00121165,0.0 0039221,0.00025549,-0.00038825,-0.00009385,-0.00002444,-0.00024375,-0. 00027283,-0.00122109,0.00069291,-0.09693813,0.23613506,-0.00058622,0.0 0060401,-0.00005907,-0.00341788,0.00943784,0.00425895,0.04288138,-0.08 584464,-0.08748362,0.01721847,-0.03148506,-0.01445309,-0.00192348,0.00 181441,-0.00132805,-0.00067007,0.00110527,-0.00004720,-0.00221985,0.00 468678,-0.00074971,-0.04392208,0.09077301,0.09566681,0.00061666,0.0003 7787,0.00126591,-0.01997922,-0.02447758,0.00821765,-0.13665727,-0.1211 4991,0.03752309,-0.00217495,0.00097450,0.00230054,0.00000279,0.0002523 0,-0.00195199,-0.00013619,0.00029243,0.00025643,0.00184051,-0.00069831 ,-0.00040458,0.00889359,0.01123514,-0.00428735,0.14984298,-0.00006820, -0.00018705,-0.00032426,0.00398152,0.00324047,-0.00167310,-0.12258033, -0.21444414,0.05538925,-0.00230116,-0.00275929,-0.00152448,0.00090962, 0.00063774,-0.00069594,0.00006718,0.00026398,0.00001606,0.00076596,0.0 0109191,0.00016986,-0.01499683,-0.02006377,0.00702854,0.13214324,0.229 51227,-0.00003813,-0.00074515,0.00109774,-0.00694498,-0.01148185,0.003 63376,0.03413007,0.05238088,-0.06715748,0.02226406,0.02966881,-0.00305 425,-0.00127958,-0.00181397,-0.00001661,0.00038499,-0.00030347,0.00072 934,0.00088926,-0.00060514,-0.00916673,-0.00852967,-0.01057012,0.00393 284,-0.03939540,-0.05802945,0.07154814,-0.00168371,0.00761685,0.002936 72,-0.03972372,0.01605572,0.00503439,-0.01286519,0.02960826,0.00783123 ,-0.00064267,-0.00023857,0.00307654,-0.00002951,0.00001357,-0.00053878 ,-0.00000396,0.00012691,0.00011461,0.00085652,0.00052939,-0.00128424,- 0.00481846,0.00157430,-0.00313862,0.00194108,0.00065629,0.00064229,0.0 5013541,0.00787105,-0.01976983,-0.00849141,0.01439845,-0.08595956,-0.0 0995569,0.01027611,-0.01812047,-0.00453915,-0.00005293,-0.00078659,-0. 00328562,0.00068714,0.00057276,0.00126428,0.00008176,-0.00027691,-0.00 001575,-0.00015243,0.00012768,0.00167853,0.00281662,0.00092788,0.00210 701,-0.00056137,0.00160684,-0.00002249,-0.05132709,0.14627787,0.011331 69,-0.03128523,-0.00874045,0.00426499,-0.01143578,-0.03619767,-0.00029 282,0.00327517,0.00298119,0.00094822,0.00086872,-0.00125221,-0.0002191 2,0.00012188,0.00046246,0.00020313,-0.00008467,0.00013616,-0.00128731, 0.00064528,0.00065922,-0.00112339,0.00042121,0.00035607,0.00026289,-0. 00006408,-0.00007026,-0.01255368,0.03570227,0.04138697,0.00257997,0.00 168677,-0.00133029,-0.15369871,-0.11542682,0.07155713,-0.02097645,-0.0 2185859,0.01014083,-0.00286933,-0.00267307,0.00291135,0.00113645,0.000 52010,-0.00016631,-0.00007923,0.00002125,-0.00020480,0.00266259,0.0016 0751,0.00010210,0.00058644,0.00033728,0.00035041,-0.00484352,0.0016607 2,-0.00231413,0.00474421,0.01629160,-0.00228906,0.16906357,0.00271447, 0.00547205,-0.00205586,-0.11758151,-0.16616184,0.08249454,0.00086780,0 .00496103,-0.00140677,-0.00103903,-0.00061901,0.00097922,0.00019623,0. 00034126,-0.00002105,-0.00005024,-0.00007390,-0.00001993,0.00153762,-0 .00013663,0.00066506,-0.00089789,0.00024879,-0.00041594,0.00102207,0.0 0081672,0.00088447,-0.00378861,-0.02846253,0.00267494,0.11711613,0.182 19072,0.01996956,0.02188675,-0.01499677,0.07367459,0.08378522,-0.10178 831,-0.00890973,-0.00888716,0.00630776,-0.00261535,-0.00223319,0.00089 548,0.00149843,0.00084655,0.00041664,-0.00013164,-0.00001288,-0.000200 05,0.00095245,0.00061863,-0.00114964,0.00037537,0.00021251,0.00015466, -0.00292769,0.00020078,-0.00117510,-0.00258358,-0.01184645,0.00282783, -0.07835716,-0.08311752,0.11226636,-0.28843744,0.03058884,-0.08620864, 0.00086645,0.00060680,0.00112190,0.00110779,0.00030590,-0.00037059,0.0 0002614,-0.00018265,0.00069071,-0.00008946,0.00000049,-0.00020408,-0.0 0000484,0.00002274,0.00003041,0.00013305,0.00010913,-0.00031445,0.0001 2860,-0.00018050,0.00022475,0.00019157,0.00007008,0.00020894,0.0009284 6,-0.00046822,0.00061635,0.00060942,0.00002479,-0.00043969,0.30890384, 0.03147787,-0.05370023,0.01283787,-0.00294856,-0.00163059,-0.00233711, 0.00025513,0.00049345,-0.00079887,-0.00030368,0.00064269,0.00009082,-0 .00000981,-0.00007578,-0.00002951,0.00001780,-0.00004020,-0.00001262,0 .00008111,-0.00007810,-0.00006909,-0.00033334,0.00025265,0.00008096,0. 00031466,0.00012377,0.00026682,-0.00072310,0.00034555,-0.00011669,0.00 053681,-0.00017887,0.00012381,-0.03472628,0.05283176,-0.08249575,0.011 08354,-0.07859379,-0.03396131,0.00421703,-0.01239488,0.00185365,-0.000 36292,-0.00669691,-0.00219264,-0.00018939,0.00116578,-0.00021982,-0.00 001796,-0.00112325,-0.00010053,-0.00009601,-0.00013301,0.00043126,0.00 009849,-0.00038188,0.00045126,0.00012910,0.00011046,-0.00007554,-0.000 15835,-0.00004298,0.00013913,0.00062338,0.00127321,0.00034036,0.000142 81,0.00133538,0.09296896,-0.01223939,0.08725742,-0.14454444,-0.1086288 2,0.06620359,0.00061154,0.00159081,0.00002638,0.00071495,0.00084415,-0 .00021211,0.00007609,0.00007291,-0.00011421,0.00003271,0.00001315,0.00 013901,0.00000347,-0.00000565,0.00001177,-0.00007760,0.00000282,-0.000 01159,0.00001936,0.00011062,0.00005235,0.00040006,-0.00022478,0.000089 48,-0.00008682,0.00019349,-0.00020714,0.00100134,0.00000545,-0.0005836 0,-0.01658651,-0.02180458,0.01366665,0.15123737,-0.10912016,-0.1759812 6,0.07859523,0.00325095,0.00143949,-0.00245470,0.00018370,0.00006765,- 0.00016929,0.00008557,-0.00000664,0.00014497,0.00003122,-0.00001498,0. 00001626,-0.00000206,0.00001471,0.00000202,0.00007444,0.00011085,-0.00 024706,-0.00006657,-0.00018955,0.00015267,0.00019437,0.00013373,0.0003 5631,0.00008451,0.00173459,0.00013586,0.00023367,0.00114494,-0.0011632 8,0.00326090,0.00351553,-0.00313286,0.11982270,0.18679179,0.06512591,0 .07572697,-0.09586583,0.02192260,0.02573330,-0.01702346,0.00149459,0.0 0013027,0.00189585,0.00088713,0.00014658,-0.00051290,-0.00026914,-0.00 014600,0.00005325,0.00003473,0.00001596,0.00004464,-0.00084251,-0.0002 2002,0.00001585,-0.00008944,0.00003693,-0.00002361,-0.00084727,-0.0003 5756,-0.00024576,-0.00081228,0.00047437,0.00182822,-0.00103649,-0.0015 8385,-0.00607894,-0.00606720,-0.00892107,0.00525754,-0.07279491,-0.084 98318,0.10664232,-0.07590538,0.07549394,0.02148094,-0.00183694,-0.0004 9107,-0.00004562,-0.00011591,-0.00038156,-0.00019847,0.00001764,0.0001 3231,-0.00008477,0.00003441,-0.00002135,0.00009347,-0.00000251,0.00000 750,0.00000899,-0.00003189,-0.00012234,0.00012234,-0.00007674,-0.00002 564,-0.00056181,0.00006192,-0.00008331,-0.00010722,0.00124837,-0.00005 419,0.00034524,0.00008328,-0.00012727,0.00007803,-0.00777707,0.0281659 6,0.00919433,0.00719849,-0.01803324,-0.00670571,0.07710232,0.07524104, -0.26525760,-0.06148003,0.00100615,-0.00387259,-0.00060712,0.00052119, -0.00003271,0.00054770,-0.00005417,0.00038800,-0.00025277,-0.00003008, -0.00000768,0.00001881,0.00003001,-0.00005133,-0.00000551,-0.00015355, -0.00005770,0.00007669,-0.00051533,0.00060512,-0.00004487,0.00008059,0 .00002681,0.00001434,-0.00018844,0.00178272,-0.00085889,-0.00005336,0. 00045727,-0.00041378,0.00056796,-0.00250163,-0.00009747,0.00800773,-0. 01876086,-0.00605270,-0.08445972,0.28728217,0.02123287,-0.06118330,-0. 06818645,0.00968837,-0.02933233,-0.00734209,0.00045184,-0.00036206,0.0 0103317,0.00016809,0.00039662,-0.00028955,0.00011526,0.00001421,0.0002 7693,0.00005987,-0.00006341,0.00000590,-0.00012384,0.00003673,0.000190 29,-0.00094531,0.00035748,-0.00033545,0.00006330,0.00002273,-0.0000126 4,0.00113627,-0.00369328,-0.00565073,0.00029605,0.00077990,0.00118470, -0.00225736,0.01112407,0.00296691,-0.00626566,0.01274705,0.00401285,-0 .02361973,0.06915559,0.07214615\\-0.00000081,0.00000472,0.00000546,-0. 00001724,0.00002274,-0.00000095,0.00000579,-0.00000920,-0.00000520,-0. 00000470,-0.00000757,-0.00000194,0.00000672,-0.00000724,0.00000627,0.0 0000582,-0.00000678,-0.00000321,0.00000240,-0.00000057,0.00000015,-0.0 0000444,-0.00000063,-0.00000145,0.00000212,-0.00000317,-0.00000056,0.0 0001242,-0.00000841,0.00000006,0.00000030,0.00000177,0.00000161,-0.000 00217,0.00000819,0.00000122,-0.00000062,0.00000311,-0.00000222,-0.0000 0560,0.00000303,0.00000078\\\@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 6 minutes 18.2 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:36:18 2019.