Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/236683/Gau-2753786.inp" -scrdir="/scratch/webmo-1704971/236683/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2753788. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Mar-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C2H5OCl 2-chloroethanol isomer D -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.54 B2 1.5 B3 1.05 B4 1.09 B5 1.09 B6 1.76 B7 1.09 B8 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 D1 180. D2 120. D3 -120. D4 180. D5 -60. D6 60. 7 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(1,7) 1.76 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(1,9) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,5) 1.09 estimate D2E/DX2 ! ! R7 R(2,6) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,6) 109.4712 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(8,1,2,5) 60.0 estimate D2E/DX2 ! ! D6 D(8,1,2,6) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(9,1,2,5) 180.0 estimate D2E/DX2 ! ! D9 D(9,1,2,6) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(5,2,3,4) 60.0 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 43 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 8 0 1.414214 0.000000 2.040000 4 1 0 1.414214 0.000000 3.090000 5 1 0 -0.513831 0.889981 1.903333 6 1 0 -0.513831 -0.889981 1.903333 7 17 0 -1.659344 0.000000 -0.586667 8 1 0 0.513831 0.889981 -0.363333 9 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 O 2.482257 1.500000 0.000000 4 H 3.398250 2.098214 1.050000 0.000000 5 H 2.163046 1.090000 2.127933 2.432612 0.000000 6 H 2.163046 1.090000 2.127933 2.432612 1.779963 7 Cl 1.760000 2.697431 4.043035 4.792143 2.881730 8 H 1.090000 2.163046 2.716389 3.678079 2.488748 9 H 1.090000 2.163046 2.716389 3.678079 3.059760 6 7 8 9 6 H 0.000000 7 Cl 2.881730 0.000000 8 H 3.059760 2.358948 0.000000 9 H 2.488748 2.358948 1.779963 0.000000 Stoichiometry C2H5ClO Framework group CS[SG(C2HClO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611255 0.174841 -0.000000 2 6 0 0.840671 0.688175 -0.000000 3 8 0 0.840671 2.188175 -0.000000 4 1 0 1.830621 2.538175 -0.000000 5 1 0 1.354502 0.324841 0.889981 6 1 0 1.354502 0.324841 -0.889981 7 17 0 -0.611255 -1.585159 0.000000 8 1 0 -1.125085 0.538175 0.889981 9 1 0 -1.125085 0.538175 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 29.1917011 2.3692668 2.2538182 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 47 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 47 symmetry adapted basis functions of A" symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 156.9505089798 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 146 RedAO= T EigKep= 1.11D-04 NBF= 99 47 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 99 47 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=86908951. 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) = -614.710801539 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0031 ********************************************************************** 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") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.55094 -19.14461 -10.23975 -10.23688 -9.46563 Alpha occ. eigenvalues -- -7.23019 -7.22043 -7.22022 -1.00263 -0.87559 Alpha occ. eigenvalues -- -0.73501 -0.62551 -0.51116 -0.49989 -0.44074 Alpha occ. eigenvalues -- -0.41974 -0.41372 -0.35809 -0.31029 -0.30810 Alpha occ. eigenvalues -- -0.29439 Alpha virt. eigenvalues -- -0.02123 0.01166 0.01572 0.03786 0.04124 Alpha virt. eigenvalues -- 0.06445 0.07218 0.07827 0.08758 0.09818 Alpha virt. eigenvalues -- 0.10365 0.11743 0.13829 0.16220 0.16549 Alpha virt. eigenvalues -- 0.17514 0.17706 0.20971 0.21275 0.22644 Alpha virt. eigenvalues -- 0.23610 0.24137 0.30375 0.33417 0.37255 Alpha virt. eigenvalues -- 0.39355 0.39578 0.39975 0.42571 0.45798 Alpha virt. eigenvalues -- 0.46030 0.47445 0.47736 0.48849 0.51440 Alpha virt. eigenvalues -- 0.54912 0.58418 0.59290 0.60177 0.63585 Alpha virt. eigenvalues -- 0.65994 0.67473 0.73659 0.78594 0.82676 Alpha virt. eigenvalues -- 0.84712 0.90723 0.92657 0.97794 0.99581 Alpha virt. eigenvalues -- 1.02290 1.05443 1.12272 1.16054 1.18321 Alpha virt. eigenvalues -- 1.21036 1.24736 1.25913 1.30020 1.38868 Alpha virt. eigenvalues -- 1.47620 1.51498 1.55250 1.61534 1.66280 Alpha virt. eigenvalues -- 1.72730 1.79710 1.90638 1.95375 1.99948 Alpha virt. eigenvalues -- 2.01431 2.14793 2.14840 2.17878 2.22557 Alpha virt. eigenvalues -- 2.26182 2.29945 2.33963 2.35522 2.36923 Alpha virt. eigenvalues -- 2.37472 2.40614 2.40634 2.43568 2.52929 Alpha virt. eigenvalues -- 2.55162 2.58332 2.66071 2.68149 2.74953 Alpha virt. eigenvalues -- 2.76639 2.76937 2.86041 3.10103 3.21105 Alpha virt. eigenvalues -- 3.22823 3.29764 3.35122 3.42502 3.42971 Alpha virt. eigenvalues -- 3.43784 3.44673 3.51226 3.55203 3.72669 Alpha virt. eigenvalues -- 3.87850 4.16686 4.21535 4.35402 4.98967 Alpha virt. eigenvalues -- 5.24458 5.52967 6.84863 6.96316 6.98283 Alpha virt. eigenvalues -- 7.10291 7.32633 9.77018 23.81594 23.87287 Alpha virt. eigenvalues -- 25.89833 25.94887 26.97261 49.89036 215.76357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223302 0.197213 -0.113262 0.013834 -0.051391 -0.051391 2 C 0.197213 4.899717 0.262959 -0.010624 0.432465 0.432465 3 O -0.113262 0.262959 8.131429 0.234473 -0.038104 -0.038104 4 H 0.013834 -0.010624 0.234473 0.504203 -0.005211 -0.005211 5 H -0.051391 0.432465 -0.038104 -0.005211 0.590182 -0.050815 6 H -0.051391 0.432465 -0.038104 -0.005211 -0.050815 0.590182 7 Cl 0.186101 -0.001734 0.010003 -0.002021 0.000679 0.000679 8 H 0.417437 -0.053645 0.004905 -0.000548 -0.008602 0.007382 9 H 0.417437 -0.053645 0.004905 -0.000548 0.007382 -0.008602 7 8 9 1 C 0.186101 0.417437 0.417437 2 C -0.001734 -0.053645 -0.053645 3 O 0.010003 0.004905 0.004905 4 H -0.002021 -0.000548 -0.000548 5 H 0.000679 -0.008602 0.007382 6 H 0.000679 0.007382 -0.008602 7 Cl 16.902571 -0.040453 -0.040453 8 H -0.040453 0.563523 -0.040270 9 H -0.040453 -0.040270 0.563523 Mulliken charges: 1 1 C -0.239277 2 C -0.105170 3 O -0.459205 4 H 0.271655 5 H 0.123415 6 H 0.123415 7 Cl -0.015374 8 H 0.150271 9 H 0.150271 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061264 2 C 0.141660 3 O -0.187550 7 Cl -0.015374 Electronic spatial extent (au): = 508.6752 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4958 Y= 0.6711 Z= -0.0000 Tot= 1.6394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3787 YY= -36.3915 ZZ= -32.0853 XY= 2.4465 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5731 YY= -4.4397 ZZ= -0.1334 XY= 2.4465 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.7290 YYY= -3.3914 ZZZ= -0.0000 XYY= 10.9496 XXY= 14.0762 XXZ= -0.0000 XZZ= -0.0104 YZZ= 0.7664 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -141.1286 YYYY= -425.1004 ZZZZ= -48.2802 XXXY= -59.9216 XXXZ= -0.0000 YYYX= -52.6443 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -71.0650 XXZZ= -32.8333 YYZZ= -86.5334 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -30.0172 N-N= 1.569505089798D+02 E-N=-1.769376232756D+03 KE= 6.127904711570D+02 Symmetry A' KE= 5.582034567964D+02 Symmetry A" KE= 5.458701436059D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027495932 -0.000000000 0.022403943 2 6 0.023233628 0.000000000 0.009265040 3 8 -0.025371441 0.000000000 0.042636409 4 1 -0.005416896 -0.000000000 -0.065415391 5 1 -0.000540217 0.000829181 0.000763458 6 1 -0.000540217 -0.000829181 0.000763458 7 17 -0.014872831 -0.000000000 -0.006328341 8 1 -0.001993979 -0.001284330 -0.002044288 9 1 -0.001993979 0.001284330 -0.002044288 ------------------------------------------------------------------- Cartesian Forces: Max 0.065415391 RMS 0.018194095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065415354 RMS 0.014049603 Search for a local minimum. Step number 1 out of a maximum of 43 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 0.00369 0.05007 0.05720 0.05774 Eigenvalues --- 0.05976 0.10955 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.22065 0.22461 0.28519 0.29539 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.39877 RFO step: Lambda=-1.78752325D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06373913 RMS(Int)= 0.00093116 Iteration 2 RMS(Cart)= 0.00075885 RMS(Int)= 0.00013252 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00013251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013251 ClnCor: largest displacement from symmetrization is 1.42D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01199 0.00000 -0.03955 -0.03955 2.87063 R2 3.32592 0.01613 0.00000 0.05149 0.05149 3.37741 R3 2.05980 -0.00131 0.00000 -0.00357 -0.00357 2.05623 R4 2.05980 -0.00131 0.00000 -0.00357 -0.00357 2.05623 R5 2.83459 -0.03662 0.00000 -0.10719 -0.10719 2.72740 R6 2.05980 0.00119 0.00000 0.00324 0.00324 2.06304 R7 2.05980 0.00119 0.00000 0.00324 0.00324 2.06304 R8 1.98421 -0.06542 0.00000 -0.15701 -0.15701 1.82721 A1 1.91063 0.00087 0.00000 0.00132 0.00132 1.91196 A2 1.91063 0.00311 0.00000 0.01912 0.01894 1.92958 A3 1.91063 0.00311 0.00000 0.01912 0.01894 1.92958 A4 1.91063 -0.00249 0.00000 -0.01688 -0.01688 1.89376 A5 1.91063 -0.00249 0.00000 -0.01688 -0.01688 1.89376 A6 1.91063 -0.00213 0.00000 -0.00579 -0.00614 1.90449 A7 1.91063 -0.01534 0.00000 -0.06838 -0.06839 1.84224 A8 1.91063 0.00391 0.00000 0.01649 0.01629 1.92692 A9 1.91063 0.00391 0.00000 0.01649 0.01629 1.92692 A10 1.91063 0.00460 0.00000 0.01434 0.01427 1.92491 A11 1.91063 0.00460 0.00000 0.01434 0.01427 1.92491 A12 1.91063 -0.00167 0.00000 0.00672 0.00628 1.91691 A13 1.91063 -0.01075 0.00000 -0.06043 -0.06043 1.85021 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00137 0.00000 -0.01421 -0.01430 -1.06150 D3 1.04720 0.00137 0.00000 0.01421 0.01430 1.06150 D4 -1.04720 -0.00060 0.00000 -0.00816 -0.00826 -1.05545 D5 1.04720 -0.00198 0.00000 -0.02238 -0.02256 1.02464 D6 3.14159 0.00077 0.00000 0.00605 0.00605 -3.13555 D7 1.04720 0.00060 0.00000 0.00816 0.00826 1.05545 D8 3.14159 -0.00077 0.00000 -0.00605 -0.00605 3.13555 D9 -1.04720 0.00198 0.00000 0.02238 0.02256 -1.02464 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.04720 0.00179 0.00000 0.01290 0.01297 1.06016 D12 -1.04720 -0.00179 0.00000 -0.01290 -0.01297 -1.06016 Item Value Threshold Converged? Maximum Force 0.065415 0.000450 NO RMS Force 0.014050 0.000300 NO Maximum Displacement 0.268041 0.001800 NO RMS Displacement 0.063509 0.001200 NO Predicted change in Energy=-9.413455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027930 0.000000 0.045070 2 6 0 -0.005598 0.000000 1.563770 3 8 0 1.375955 0.000000 1.981339 4 1 0 1.362316 0.000000 2.948159 5 1 0 -0.512757 0.893357 1.933290 6 1 0 -0.512757 -0.893357 1.933290 7 17 0 -1.642708 -0.000000 -0.589935 8 1 0 0.538351 0.886505 -0.325825 9 1 0 0.538351 -0.886505 -0.325825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519070 0.000000 3 O 2.359303 1.443279 0.000000 4 H 3.195076 1.946207 0.966916 0.000000 5 H 2.157731 1.091715 2.089887 2.311697 0.000000 6 H 2.157731 1.091715 2.089887 2.311697 1.786713 7 Cl 1.787250 2.705287 3.965322 4.642013 2.905433 8 H 1.088110 2.156928 2.609689 3.490527 2.491681 9 H 1.088110 2.156928 2.609689 3.490527 3.062080 6 7 8 9 6 H 0.000000 7 Cl 2.905433 0.000000 8 H 3.062080 2.369106 0.000000 9 H 2.491681 2.369106 1.773010 0.000000 Stoichiometry C2H5ClO Framework group CS[SG(C2HClO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.613328 0.000000 2 6 0 0.949669 -0.572294 0.000000 3 8 0 2.276815 -0.005076 0.000000 4 1 0 2.887290 -0.754907 0.000000 5 1 0 0.798250 -1.181251 0.893357 6 1 0 0.798250 -1.181251 -0.893357 7 17 0 -1.688376 0.027114 0.000000 8 1 0 0.153037 1.225433 0.886505 9 1 0 0.153037 1.225433 -0.886505 --------------------------------------------------------------------- Rotational constants (GHZ): 29.1944762 2.4462266 2.3233613 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 47 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 47 symmetry adapted basis functions of A" symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 158.8979033151 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 146 RedAO= T EigKep= 1.03D-04 NBF= 99 47 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 99 47 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236683/Gau-2753788.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.820942 0.000000 0.000000 0.571011 Ang= 69.64 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=86908951. 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) = -614.720855571 A.U. after 11 cycles NFock= 11 Conv=0.76D-09 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007093141 0.000000000 0.007099806 2 6 0.012355636 -0.000000000 -0.003036577 3 8 -0.009669394 0.000000000 0.005277935 4 1 0.004434101 -0.000000000 -0.003362630 5 1 -0.002221340 0.000350108 -0.000067083 6 1 -0.002221340 -0.000350108 -0.000067083 7 17 -0.006985846 -0.000000000 -0.004662589 8 1 -0.001392479 0.000122685 -0.000590890 9 1 -0.001392479 -0.000122685 -0.000590890 ------------------------------------------------------------------- Cartesian Forces: Max 0.012355636 RMS 0.004304157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008186385 RMS 0.002493894 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.01D-02 DEPred=-9.41D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D-01 6.9071D-01 Trust test= 1.07D+00 RLast= 2.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.05430 0.05653 0.05751 Eigenvalues --- 0.05805 0.10555 0.13273 0.15827 0.16000 Eigenvalues --- 0.16698 0.21870 0.22823 0.27289 0.28698 Eigenvalues --- 0.32285 0.34778 0.34813 0.34813 0.34816 Eigenvalues --- 0.40840 RFO step: Lambda=-1.06182728D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.04294. Iteration 1 RMS(Cart)= 0.01563913 RMS(Int)= 0.00032484 Iteration 2 RMS(Cart)= 0.00033515 RMS(Int)= 0.00006278 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006278 ClnCor: largest displacement from symmetrization is 4.81D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87063 -0.00131 -0.00170 -0.00497 -0.00667 2.86396 R2 3.37741 0.00819 0.00221 0.02906 0.03127 3.40869 R3 2.05623 -0.00035 -0.00015 -0.00108 -0.00123 2.05500 R4 2.05623 -0.00035 -0.00015 -0.00108 -0.00123 2.05500 R5 2.72740 -0.00446 -0.00460 -0.01500 -0.01960 2.70780 R6 2.06304 0.00130 0.00014 0.00389 0.00403 2.06708 R7 2.06304 0.00130 0.00014 0.00389 0.00403 2.06708 R8 1.82721 -0.00342 -0.00674 -0.01032 -0.01706 1.81014 A1 1.91196 0.00395 0.00006 0.01660 0.01664 1.92859 A2 1.92958 0.00032 0.00081 0.00411 0.00488 1.93446 A3 1.92958 0.00032 0.00081 0.00411 0.00488 1.93446 A4 1.89376 -0.00234 -0.00072 -0.01471 -0.01546 1.87830 A5 1.89376 -0.00234 -0.00072 -0.01471 -0.01546 1.87830 A6 1.90449 -0.00002 -0.00026 0.00381 0.00349 1.90798 A7 1.84224 0.00158 -0.00294 0.01209 0.00915 1.85139 A8 1.92692 -0.00101 0.00070 -0.00951 -0.00894 1.91798 A9 1.92692 -0.00101 0.00070 -0.00951 -0.00894 1.91798 A10 1.92491 0.00044 0.00061 0.01184 0.01248 1.93738 A11 1.92491 0.00044 0.00061 0.01184 0.01248 1.93738 A12 1.91691 -0.00040 0.00027 -0.01555 -0.01551 1.90141 A13 1.85021 0.00801 -0.00259 0.05231 0.04971 1.89992 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06150 0.00092 -0.00061 0.01611 0.01543 -1.04607 D3 1.06150 -0.00092 0.00061 -0.01611 -0.01543 1.04607 D4 -1.05545 -0.00020 -0.00035 -0.00512 -0.00548 -1.06093 D5 1.02464 0.00072 -0.00097 0.01100 0.00995 1.03458 D6 -3.13555 -0.00112 0.00026 -0.02123 -0.02091 3.12673 D7 1.05545 0.00020 0.00035 0.00512 0.00548 1.06093 D8 3.13555 0.00112 -0.00026 0.02123 0.02091 -3.12673 D9 -1.02464 -0.00072 0.00097 -0.01100 -0.00995 -1.03458 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.06016 0.00004 0.00056 -0.00193 -0.00141 1.05876 D12 -1.06016 -0.00004 -0.00056 0.00193 0.00141 -1.05876 Item Value Threshold Converged? Maximum Force 0.008186 0.000450 NO RMS Force 0.002494 0.000300 NO Maximum Displacement 0.063520 0.001800 NO RMS Displacement 0.015544 0.001200 NO Predicted change in Energy=-5.586081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029957 0.000000 0.052955 2 6 0 -0.000194 0.000000 1.568196 3 8 0 1.368506 0.000000 1.992321 4 1 0 1.395930 0.000000 2.949814 5 1 0 -0.522788 0.890201 1.930056 6 1 0 -0.522788 -0.890201 1.930056 7 17 0 -1.646708 -0.000000 -0.612241 8 1 0 0.533585 0.887073 -0.323911 9 1 0 0.533585 -0.887073 -0.323911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515541 0.000000 3 O 2.356450 1.432907 0.000000 4 H 3.202761 1.964187 0.957886 0.000000 5 H 2.149766 1.093849 2.091251 2.348158 0.000000 6 H 2.149766 1.093849 2.091251 2.348158 1.780403 7 Cl 1.803799 2.732273 3.984377 4.684644 2.918720 8 H 1.087459 2.156823 2.617045 3.499688 2.489237 9 H 1.087459 2.156823 2.617045 3.499688 3.058593 6 7 8 9 6 H 0.000000 7 Cl 2.918720 0.000000 8 H 3.058593 2.371437 0.000000 9 H 2.489237 2.371437 1.774146 0.000000 Stoichiometry C2H5ClO Framework group CS[SG(C2HClO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.605915 0.000000 2 6 0 0.972084 -0.556805 0.000000 3 8 0 2.282933 0.021898 0.000000 4 1 0 2.932257 -0.682320 0.000000 5 1 0 0.815476 -1.172858 0.890201 6 1 0 0.815476 -1.172858 -0.890201 7 17 0 -1.701416 0.006854 0.000000 8 1 0 0.132450 1.220835 0.887073 9 1 0 0.132450 1.220835 -0.887073 --------------------------------------------------------------------- Rotational constants (GHZ): 29.6028659 2.4166602 2.2989746 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 47 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 47 symmetry adapted basis functions of A" symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 158.4624403721 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 146 RedAO= T EigKep= 1.03D-04 NBF= 99 47 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 99 47 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236683/Gau-2753788.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000000 -0.000000 -0.006846 Ang= -0.78 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=86908951. 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) = -614.721444007 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004338246 -0.000000000 0.001368651 2 6 0.003158047 -0.000000000 0.000854973 3 8 -0.003121818 -0.000000000 -0.006178795 4 1 0.000189565 -0.000000000 0.004849161 5 1 -0.000662885 0.000126975 0.000293503 6 1 -0.000662885 -0.000126975 0.000293503 7 17 -0.001750819 0.000000000 -0.000575792 8 1 -0.000743725 0.000170095 -0.000452603 9 1 -0.000743725 -0.000170095 -0.000452603 ------------------------------------------------------------------- Cartesian Forces: Max 0.006178795 RMS 0.002008551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004852835 RMS 0.001127800 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.88D-04 DEPred=-5.59D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.62D-02 DXNew= 8.4853D-01 2.5854D-01 Trust test= 1.05D+00 RLast= 8.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.05159 0.05349 0.05549 Eigenvalues --- 0.05885 0.10507 0.13320 0.14642 0.16000 Eigenvalues --- 0.16791 0.21691 0.23537 0.25364 0.28617 Eigenvalues --- 0.32606 0.34798 0.34813 0.34813 0.34814 Eigenvalues --- 0.48858 RFO step: Lambda=-1.55899394D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.07760. Iteration 1 RMS(Cart)= 0.00399375 RMS(Int)= 0.00003496 Iteration 2 RMS(Cart)= 0.00002663 RMS(Int)= 0.00002512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002512 ClnCor: largest displacement from symmetrization is 1.31D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86396 0.00013 -0.00052 -0.00028 -0.00080 2.86316 R2 3.40869 0.00184 0.00243 0.00863 0.01106 3.41974 R3 2.05500 -0.00005 -0.00010 -0.00025 -0.00034 2.05466 R4 2.05500 -0.00005 -0.00010 -0.00025 -0.00034 2.05466 R5 2.70780 -0.00319 -0.00152 -0.01266 -0.01418 2.69362 R6 2.06708 0.00052 0.00031 0.00180 0.00211 2.06918 R7 2.06708 0.00052 0.00031 0.00180 0.00211 2.06918 R8 1.81014 0.00485 -0.00132 0.01025 0.00892 1.81907 A1 1.92859 -0.00073 0.00129 -0.00497 -0.00367 1.92492 A2 1.93446 0.00075 0.00038 0.00664 0.00697 1.94143 A3 1.93446 0.00075 0.00038 0.00664 0.00697 1.94143 A4 1.87830 -0.00034 -0.00120 -0.00713 -0.00832 1.86998 A5 1.87830 -0.00034 -0.00120 -0.00713 -0.00832 1.86998 A6 1.90798 -0.00014 0.00027 0.00524 0.00541 1.91339 A7 1.85139 -0.00081 0.00071 -0.00350 -0.00278 1.84861 A8 1.91798 0.00024 -0.00069 0.00066 -0.00004 1.91794 A9 1.91798 0.00024 -0.00069 0.00066 -0.00004 1.91794 A10 1.93738 0.00038 0.00097 0.00383 0.00480 1.94219 A11 1.93738 0.00038 0.00097 0.00383 0.00480 1.94219 A12 1.90141 -0.00042 -0.00120 -0.00535 -0.00658 1.89483 A13 1.89992 0.00009 0.00386 0.00208 0.00594 1.90586 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04607 0.00011 0.00120 0.00289 0.00408 -1.04200 D3 1.04607 -0.00011 -0.00120 -0.00289 -0.00408 1.04200 D4 -1.06093 -0.00042 -0.00043 -0.00785 -0.00830 -1.06923 D5 1.03458 -0.00031 0.00077 -0.00496 -0.00422 1.03036 D6 3.12673 -0.00053 -0.00162 -0.01073 -0.01238 3.11435 D7 1.06093 0.00042 0.00043 0.00785 0.00830 1.06923 D8 -3.12673 0.00053 0.00162 0.01073 0.01238 -3.11435 D9 -1.03458 0.00031 -0.00077 0.00496 0.00422 -1.03036 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.05876 -0.00001 -0.00011 -0.00078 -0.00089 1.05787 D12 -1.05876 0.00001 0.00011 0.00078 0.00089 -1.05787 Item Value Threshold Converged? Maximum Force 0.004853 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.012067 0.001800 NO RMS Displacement 0.003985 0.001200 NO Predicted change in Energy=-8.106395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036342 0.000000 0.054899 2 6 0 0.002604 0.000000 1.569644 3 8 0 1.364312 0.000000 1.990988 4 1 0 1.397981 0.000000 2.953008 5 1 0 -0.525018 0.889011 1.930508 6 1 0 -0.525018 -0.889011 1.930508 7 17 0 -1.646627 -0.000000 -0.610268 8 1 0 0.532253 0.888624 -0.327977 9 1 0 0.532253 -0.888624 -0.327977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515120 0.000000 3 O 2.347753 1.425404 0.000000 4 H 3.202045 1.964885 0.962608 0.000000 5 H 2.150203 1.094965 2.088915 2.352397 0.000000 6 H 2.150203 1.094965 2.088915 2.352397 1.778022 7 Cl 1.809649 2.733493 3.978980 4.686851 2.916143 8 H 1.087278 2.161283 2.619079 3.507705 2.493707 9 H 1.087278 2.161283 2.619079 3.507705 3.062443 6 7 8 9 6 H 0.000000 7 Cl 2.916143 0.000000 8 H 3.062443 2.369991 0.000000 9 H 2.493707 2.369991 1.777248 0.000000 Stoichiometry C2H5ClO Framework group CS[SG(C2HClO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.609087 0.000000 2 6 0 0.978884 -0.547363 0.000000 3 8 0 2.277704 0.039870 0.000000 4 1 0 2.940647 -0.658071 0.000000 5 1 0 0.823076 -1.167308 0.889011 6 1 0 0.823076 -1.167308 -0.889011 7 17 0 -1.700981 -0.008565 0.000000 8 1 0 0.117474 1.224490 0.888624 9 1 0 0.117474 1.224490 -0.888624 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5109630 2.4207874 2.3021785 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 47 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 47 symmetry adapted basis functions of A" symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 158.4928212207 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 146 RedAO= T EigKep= 1.03D-04 NBF= 99 47 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 99 47 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236683/Gau-2753788.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.000000 0.000000 -0.004258 Ang= -0.49 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=86908951. 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) = -614.721525405 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000997815 0.000000000 -0.000314838 2 6 -0.000386112 -0.000000000 0.000123179 3 8 0.000942520 0.000000000 0.000297076 4 1 -0.000146574 0.000000000 -0.000006932 5 1 -0.000194152 0.000008719 -0.000069006 6 1 -0.000194152 -0.000008719 -0.000069006 7 17 -0.000732762 0.000000000 -0.000092993 8 1 -0.000143293 -0.000027493 0.000066260 9 1 -0.000143293 0.000027493 0.000066260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997815 RMS 0.000329936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845822 RMS 0.000248062 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.14D-05 DEPred=-8.11D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 8.4853D-01 1.0975D-01 Trust test= 1.00D+00 RLast= 3.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.04474 0.05350 0.05568 Eigenvalues --- 0.05885 0.10418 0.13311 0.15373 0.16000 Eigenvalues --- 0.17275 0.22509 0.23138 0.24685 0.28590 Eigenvalues --- 0.34467 0.34813 0.34813 0.34819 0.35437 Eigenvalues --- 0.47880 RFO step: Lambda=-9.29060531D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.00566. Iteration 1 RMS(Cart)= 0.00234303 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 ClnCor: largest displacement from symmetrization is 1.22D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 0.00027 -0.00000 0.00086 0.00085 2.86402 R2 3.41974 0.00072 0.00006 0.00309 0.00315 3.42289 R3 2.05466 -0.00011 -0.00000 -0.00034 -0.00035 2.05431 R4 2.05466 -0.00011 -0.00000 -0.00034 -0.00035 2.05431 R5 2.69362 0.00085 -0.00008 0.00178 0.00170 2.69532 R6 2.06918 0.00008 0.00001 0.00034 0.00035 2.06953 R7 2.06918 0.00008 0.00001 0.00034 0.00035 2.06953 R8 1.81907 -0.00001 0.00005 0.00013 0.00018 1.81925 A1 1.92492 -0.00047 -0.00002 -0.00264 -0.00266 1.92226 A2 1.94143 0.00005 0.00004 0.00083 0.00086 1.94230 A3 1.94143 0.00005 0.00004 0.00083 0.00086 1.94230 A4 1.86998 0.00015 -0.00005 -0.00048 -0.00053 1.86945 A5 1.86998 0.00015 -0.00005 -0.00048 -0.00053 1.86945 A6 1.91339 0.00008 0.00003 0.00186 0.00189 1.91528 A7 1.84861 0.00038 -0.00002 0.00197 0.00196 1.85056 A8 1.91794 -0.00019 -0.00000 -0.00146 -0.00146 1.91648 A9 1.91794 -0.00019 -0.00000 -0.00146 -0.00146 1.91648 A10 1.94219 -0.00000 0.00003 0.00130 0.00133 1.94351 A11 1.94219 -0.00000 0.00003 0.00130 0.00133 1.94351 A12 1.89483 0.00001 -0.00004 -0.00164 -0.00168 1.89315 A13 1.90586 -0.00027 0.00003 -0.00134 -0.00130 1.90456 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04200 0.00011 0.00002 0.00191 0.00193 -1.04006 D3 1.04200 -0.00011 -0.00002 -0.00191 -0.00193 1.04006 D4 -1.06923 -0.00009 -0.00005 -0.00178 -0.00183 -1.07106 D5 1.03036 0.00002 -0.00002 0.00013 0.00010 1.03047 D6 3.11435 -0.00020 -0.00007 -0.00369 -0.00376 3.11059 D7 1.06923 0.00009 0.00005 0.00178 0.00183 1.07106 D8 -3.11435 0.00020 0.00007 0.00369 0.00376 -3.11059 D9 -1.03036 -0.00002 0.00002 -0.00013 -0.00010 -1.03047 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.05787 0.00000 -0.00001 -0.00015 -0.00015 1.05771 D12 -1.05787 -0.00000 0.00001 0.00015 0.00015 -1.05771 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.006024 0.001800 NO RMS Displacement 0.002345 0.001200 NO Predicted change in Energy=-4.646991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037841 -0.000000 0.054074 2 6 0 0.004224 0.000000 1.569273 3 8 0 1.365998 -0.000000 1.993429 4 1 0 1.396618 0.000000 2.955647 5 1 0 -0.525415 0.888624 1.928691 6 1 0 -0.525415 -0.888624 1.928691 7 17 0 -1.648500 0.000000 -0.607080 8 1 0 0.531866 0.889065 -0.329696 9 1 0 0.531866 -0.889065 -0.329696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515572 0.000000 3 O 2.350553 1.426302 0.000000 4 H 3.203966 1.964890 0.962705 0.000000 5 H 2.149674 1.095149 2.090762 2.353402 0.000000 6 H 2.149674 1.095149 2.090762 2.353402 1.777249 7 Cl 1.811317 2.732767 3.981187 4.686765 2.912235 8 H 1.087095 2.162158 2.623571 3.511653 2.493623 9 H 1.087095 2.162158 2.623571 3.511653 3.062407 6 7 8 9 6 H 0.000000 7 Cl 2.912235 0.000000 8 H 3.062407 2.370944 0.000000 9 H 2.493623 2.370944 1.778129 0.000000 Stoichiometry C2H5ClO Framework group CS[SG(C2HClO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.611846 0.000000 2 6 0 0.978596 -0.545439 0.000000 3 8 0 2.279674 0.038970 0.000000 4 1 0 2.940053 -0.661529 0.000000 5 1 0 0.819955 -1.165545 0.888624 6 1 0 0.819955 -1.165545 -0.888624 7 17 0 -1.701211 -0.010046 0.000000 8 1 0 0.115830 1.226602 0.889065 9 1 0 0.115830 1.226602 -0.889065 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4615853 2.4191114 2.3003662 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 47 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 47 symmetry adapted basis functions of A" symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 158.4268563979 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 146 RedAO= T EigKep= 1.03D-04 NBF= 99 47 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 99 47 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236683/Gau-2753788.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000110 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=86908951. 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) = -614.721530940 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443689 0.000000000 -0.000014961 2 6 -0.000357671 -0.000000000 -0.000010563 3 8 0.000168154 0.000000000 0.000112674 4 1 -0.000090455 0.000000000 -0.000080886 5 1 0.000089964 0.000001453 0.000000257 6 1 0.000089964 -0.000001453 0.000000257 7 17 -0.000236837 -0.000000000 -0.000007618 8 1 -0.000053404 -0.000011659 0.000000420 9 1 -0.000053404 0.000011659 0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443689 RMS 0.000130404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223134 RMS 0.000075490 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.53D-06 DEPred=-4.65D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-03 DXNew= 8.4853D-01 2.7723D-02 Trust test= 1.19D+00 RLast= 9.24D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00369 0.04133 0.05336 0.05586 Eigenvalues --- 0.06347 0.10727 0.13320 0.15323 0.16000 Eigenvalues --- 0.16344 0.19322 0.22804 0.23952 0.28633 Eigenvalues --- 0.34163 0.34760 0.34813 0.34813 0.36676 Eigenvalues --- 0.48788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.35853220D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25892 -0.25892 Iteration 1 RMS(Cart)= 0.00113588 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 1.78D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86402 0.00002 0.00022 -0.00005 0.00017 2.86419 R2 3.42289 0.00022 0.00082 0.00065 0.00146 3.42436 R3 2.05431 -0.00003 -0.00009 -0.00007 -0.00016 2.05415 R4 2.05431 -0.00003 -0.00009 -0.00007 -0.00016 2.05415 R5 2.69532 0.00008 0.00044 -0.00010 0.00034 2.69566 R6 2.06953 -0.00004 0.00009 -0.00017 -0.00008 2.06945 R7 2.06953 -0.00004 0.00009 -0.00017 -0.00008 2.06945 R8 1.81925 -0.00008 0.00005 -0.00019 -0.00014 1.81911 A1 1.92226 -0.00022 -0.00069 -0.00091 -0.00160 1.92066 A2 1.94230 0.00005 0.00022 0.00040 0.00063 1.94293 A3 1.94230 0.00005 0.00022 0.00040 0.00063 1.94293 A4 1.86945 0.00005 -0.00014 -0.00017 -0.00030 1.86914 A5 1.86945 0.00005 -0.00014 -0.00017 -0.00030 1.86914 A6 1.91528 0.00000 0.00049 0.00039 0.00088 1.91615 A7 1.85056 0.00010 0.00051 0.00019 0.00069 1.85126 A8 1.91648 -0.00000 -0.00038 0.00038 -0.00000 1.91647 A9 1.91648 -0.00000 -0.00038 0.00038 -0.00000 1.91647 A10 1.94351 -0.00007 0.00034 -0.00086 -0.00052 1.94299 A11 1.94351 -0.00007 0.00034 -0.00086 -0.00052 1.94299 A12 1.89315 0.00004 -0.00043 0.00078 0.00035 1.89350 A13 1.90456 -0.00016 -0.00034 -0.00065 -0.00099 1.90357 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04006 -0.00002 0.00050 -0.00071 -0.00021 -1.04027 D3 1.04006 0.00002 -0.00050 0.00071 0.00021 1.04027 D4 -1.07106 -0.00004 -0.00047 -0.00054 -0.00101 -1.07208 D5 1.03047 -0.00006 0.00003 -0.00125 -0.00122 1.02924 D6 3.11059 -0.00002 -0.00097 0.00017 -0.00080 3.10979 D7 1.07106 0.00004 0.00047 0.00054 0.00101 1.07208 D8 -3.11059 0.00002 0.00097 -0.00017 0.00080 -3.10979 D9 -1.03047 0.00006 -0.00003 0.00125 0.00122 -1.02924 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.05771 -0.00002 -0.00004 -0.00010 -0.00014 1.05758 D12 -1.05771 0.00002 0.00004 0.00010 0.00014 -1.05758 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.003068 0.001800 NO RMS Displacement 0.001136 0.001200 YES Predicted change in Energy=-6.793586D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038649 0.000000 0.053657 2 6 0 0.004692 0.000000 1.568940 3 8 0 1.366245 0.000000 1.994399 4 1 0 1.395026 0.000000 2.956598 5 1 0 -0.524821 0.888701 1.928227 6 1 0 -0.524821 -0.888701 1.928227 7 17 0 -1.649321 -0.000000 -0.605457 8 1 0 0.531717 0.889269 -0.330630 9 1 0 0.531717 -0.889269 -0.330630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515663 0.000000 3 O 2.351381 1.426479 0.000000 4 H 3.204189 1.964338 0.962629 0.000000 5 H 2.149721 1.095108 2.090526 2.352264 0.000000 6 H 2.149721 1.095108 2.090526 2.352264 1.777403 7 Cl 1.812091 2.731988 3.981569 4.685754 2.910987 8 H 1.087011 2.162619 2.625452 3.513114 2.493733 9 H 1.087011 2.162619 2.625452 3.513114 3.062660 6 7 8 9 6 H 0.000000 7 Cl 2.910987 0.000000 8 H 3.062660 2.371341 0.000000 9 H 2.493733 2.371341 1.778539 0.000000 Stoichiometry C2H5ClO Framework group CS[SG(C2HClO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.613291 -0.000000 2 6 0 0.978323 -0.544344 -0.000000 3 8 0 2.280136 0.038860 -0.000000 4 1 0 2.939081 -0.662885 -0.000000 5 1 0 0.819652 -1.164259 0.888701 6 1 0 0.819652 -1.164259 -0.888701 7 17 0 -1.701120 -0.011103 0.000000 8 1 0 0.114810 1.227791 0.889269 9 1 0 0.114810 1.227791 -0.889269 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4339270 2.4190543 2.3001669 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 47 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 47 symmetry adapted basis functions of A" symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 158.4118367765 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 146 RedAO= T EigKep= 1.03D-04 NBF= 99 47 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 99 47 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236683/Gau-2753788.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000143 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=86908951. 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) = -614.721531686 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065468 -0.000000000 0.000084522 2 6 -0.000168120 0.000000000 -0.000021945 3 8 0.000072599 0.000000000 0.000001197 4 1 -0.000008788 -0.000000000 0.000001663 5 1 0.000041636 -0.000006274 -0.000020060 6 1 0.000041636 0.000006274 -0.000020060 7 17 -0.000034969 -0.000000000 -0.000011567 8 1 -0.000004731 -0.000002595 -0.000006875 9 1 -0.000004731 0.000002595 -0.000006875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168120 RMS 0.000043626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061428 RMS 0.000020130 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.46D-07 DEPred=-6.79D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.91D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00369 0.04138 0.05333 0.05596 Eigenvalues --- 0.05897 0.10773 0.13323 0.15245 0.15823 Eigenvalues --- 0.16000 0.19382 0.22700 0.24090 0.29411 Eigenvalues --- 0.33790 0.34777 0.34813 0.34813 0.36163 Eigenvalues --- 0.48499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.44652464D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23969 -0.30347 0.06378 Iteration 1 RMS(Cart)= 0.00012120 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 3.27D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86419 -0.00006 -0.00001 -0.00020 -0.00022 2.86397 R2 3.42436 0.00004 0.00015 0.00008 0.00023 3.42459 R3 2.05415 -0.00000 -0.00002 0.00000 -0.00002 2.05414 R4 2.05415 -0.00000 -0.00002 0.00000 -0.00002 2.05414 R5 2.69566 0.00006 -0.00003 0.00034 0.00031 2.69597 R6 2.06945 -0.00003 -0.00004 -0.00007 -0.00011 2.06934 R7 2.06945 -0.00003 -0.00004 -0.00007 -0.00011 2.06934 R8 1.81911 0.00000 -0.00005 0.00008 0.00003 1.81914 A1 1.92066 -0.00001 -0.00021 0.00005 -0.00016 1.92050 A2 1.94293 0.00001 0.00009 0.00002 0.00011 1.94304 A3 1.94293 0.00001 0.00009 0.00002 0.00011 1.94304 A4 1.86914 -0.00000 -0.00004 -0.00003 -0.00007 1.86908 A5 1.86914 -0.00000 -0.00004 -0.00003 -0.00007 1.86908 A6 1.91615 -0.00001 0.00009 -0.00004 0.00005 1.91620 A7 1.85126 -0.00002 0.00004 -0.00017 -0.00012 1.85113 A8 1.91647 -0.00000 0.00009 -0.00012 -0.00003 1.91644 A9 1.91647 -0.00000 0.00009 -0.00012 -0.00003 1.91644 A10 1.94299 -0.00000 -0.00021 0.00008 -0.00013 1.94286 A11 1.94299 -0.00000 -0.00021 0.00008 -0.00013 1.94286 A12 1.89350 0.00002 0.00019 0.00024 0.00043 1.89393 A13 1.90357 -0.00002 -0.00015 -0.00002 -0.00018 1.90339 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04027 -0.00001 -0.00017 -0.00007 -0.00025 -1.04052 D3 1.04027 0.00001 0.00017 0.00007 0.00025 1.04052 D4 -1.07208 -0.00000 -0.00013 0.00001 -0.00011 -1.07219 D5 1.02924 -0.00002 -0.00030 -0.00006 -0.00036 1.02888 D6 3.10979 0.00001 0.00005 0.00008 0.00013 3.10992 D7 1.07208 0.00000 0.00013 -0.00001 0.00011 1.07219 D8 -3.10979 -0.00001 -0.00005 -0.00008 -0.00013 -3.10992 D9 -1.02924 0.00002 0.00030 0.00006 0.00036 -1.02888 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.05758 0.00001 -0.00002 0.00021 0.00018 1.05776 D12 -1.05758 -0.00001 0.00002 -0.00021 -0.00018 -1.05776 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-4.184554D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.8121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.087 -DE/DX = 0.0 ! ! R4 R(1,9) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4265 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.0457 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.3214 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.3214 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.0941 -DE/DX = 0.0 ! ! A5 A(7,1,9) 107.0941 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.7875 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.0692 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.8059 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.8059 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.3254 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.3254 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.4893 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.0663 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -59.6033 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 59.6033 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -61.4254 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 58.9713 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 178.1779 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 61.4254 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -178.1779 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -58.9713 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 60.5947 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -60.5947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038649 0.000000 0.053657 2 6 0 0.004692 0.000000 1.568940 3 8 0 1.366245 0.000000 1.994399 4 1 0 1.395026 0.000000 2.956598 5 1 0 -0.524821 0.888701 1.928227 6 1 0 -0.524821 -0.888701 1.928227 7 17 0 -1.649321 -0.000000 -0.605457 8 1 0 0.531717 0.889269 -0.330630 9 1 0 0.531717 -0.889269 -0.330630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515663 0.000000 3 O 2.351381 1.426479 0.000000 4 H 3.204189 1.964338 0.962629 0.000000 5 H 2.149721 1.095108 2.090526 2.352264 0.000000 6 H 2.149721 1.095108 2.090526 2.352264 1.777403 7 Cl 1.812091 2.731988 3.981569 4.685754 2.910987 8 H 1.087011 2.162619 2.625452 3.513114 2.493733 9 H 1.087011 2.162619 2.625452 3.513114 3.062660 6 7 8 9 6 H 0.000000 7 Cl 2.910987 0.000000 8 H 3.062660 2.371341 0.000000 9 H 2.493733 2.371341 1.778539 0.000000 Stoichiometry C2H5ClO Framework group CS[SG(C2HClO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.613291 0.000000 2 6 0 0.978323 -0.544344 0.000000 3 8 0 2.280136 0.038860 0.000000 4 1 0 2.939081 -0.662885 0.000000 5 1 0 0.819652 -1.164259 0.888701 6 1 0 0.819652 -1.164259 -0.888701 7 17 0 -1.701120 -0.011103 -0.000000 8 1 0 0.114810 1.227791 0.889269 9 1 0 0.114810 1.227791 -0.889269 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4339270 2.4190543 2.3001669 ********************************************************************** 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") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.54521 -19.14316 -10.23777 -10.23534 -9.45920 Alpha occ. eigenvalues -- -7.22374 -7.21409 -7.21392 -1.04346 -0.86199 Alpha occ. eigenvalues -- -0.74156 -0.62723 -0.53880 -0.50345 -0.44693 Alpha occ. eigenvalues -- -0.41516 -0.40943 -0.36703 -0.30761 -0.30496 Alpha occ. eigenvalues -- -0.29887 Alpha virt. eigenvalues -- -0.01750 0.01124 0.01584 0.03698 0.04048 Alpha virt. eigenvalues -- 0.06604 0.07274 0.07930 0.08865 0.09903 Alpha virt. eigenvalues -- 0.10664 0.11897 0.15068 0.16401 0.17255 Alpha virt. eigenvalues -- 0.17851 0.19059 0.21273 0.21803 0.22839 Alpha virt. eigenvalues -- 0.23559 0.24874 0.30918 0.33539 0.37298 Alpha virt. eigenvalues -- 0.39254 0.40066 0.40420 0.43114 0.46451 Alpha virt. eigenvalues -- 0.46453 0.48120 0.49004 0.49783 0.54021 Alpha virt. eigenvalues -- 0.56425 0.58293 0.58933 0.59756 0.63624 Alpha virt. eigenvalues -- 0.65949 0.67978 0.72637 0.78140 0.83105 Alpha virt. eigenvalues -- 0.85228 0.89383 0.92594 0.97960 0.98648 Alpha virt. eigenvalues -- 1.01102 1.04306 1.10559 1.17077 1.19100 Alpha virt. eigenvalues -- 1.21172 1.25577 1.27045 1.32845 1.38745 Alpha virt. eigenvalues -- 1.48756 1.52262 1.56021 1.61694 1.69237 Alpha virt. eigenvalues -- 1.73847 1.80811 1.94329 1.97649 2.03930 Alpha virt. eigenvalues -- 2.05805 2.15544 2.18054 2.21982 2.22765 Alpha virt. eigenvalues -- 2.26909 2.30677 2.34226 2.36837 2.38200 Alpha virt. eigenvalues -- 2.38426 2.41037 2.41155 2.45533 2.53747 Alpha virt. eigenvalues -- 2.56411 2.60653 2.65080 2.68963 2.74380 Alpha virt. eigenvalues -- 2.76557 2.78917 2.93656 3.13557 3.21477 Alpha virt. eigenvalues -- 3.23979 3.28675 3.33289 3.41732 3.43505 Alpha virt. eigenvalues -- 3.44047 3.49411 3.53616 3.55982 3.73486 Alpha virt. eigenvalues -- 3.88939 4.17420 4.19945 4.43267 4.99137 Alpha virt. eigenvalues -- 5.35941 5.77166 6.85808 6.96812 6.99782 Alpha virt. eigenvalues -- 7.13683 7.30306 9.76490 23.83865 23.91421 Alpha virt. eigenvalues -- 25.89244 25.94393 26.92315 49.92363 215.75741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209198 0.216696 -0.132365 0.015848 -0.050155 -0.050155 2 C 0.216696 4.885095 0.256343 -0.013170 0.433995 0.433995 3 O -0.132365 0.256343 8.113605 0.250890 -0.040038 -0.040038 4 H 0.015848 -0.013170 0.250890 0.492769 -0.006651 -0.006651 5 H -0.050155 0.433995 -0.040038 -0.006651 0.600345 -0.055234 6 H -0.050155 0.433995 -0.040038 -0.006651 -0.055234 0.600345 7 Cl 0.183107 0.003791 0.011426 -0.002066 0.000436 0.000436 8 H 0.419469 -0.053143 0.005026 -0.000737 -0.008868 0.007433 9 H 0.419469 -0.053143 0.005026 -0.000737 0.007433 -0.008868 7 8 9 1 C 0.183107 0.419469 0.419469 2 C 0.003791 -0.053143 -0.053143 3 O 0.011426 0.005026 0.005026 4 H -0.002066 -0.000737 -0.000737 5 H 0.000436 -0.008868 0.007433 6 H 0.000436 0.007433 -0.008868 7 Cl 16.924491 -0.040058 -0.040058 8 H -0.040058 0.557904 -0.039511 9 H -0.040058 -0.039511 0.557904 Mulliken charges: 1 1 C -0.231112 2 C -0.110459 3 O -0.429873 4 H 0.270506 5 H 0.118737 6 H 0.118737 7 Cl -0.041506 8 H 0.152485 9 H 0.152485 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073858 2 C 0.127015 3 O -0.159367 7 Cl -0.041506 Electronic spatial extent (au): = 499.2360 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6883 Y= -1.0536 Z= -0.0000 Tot= 1.9901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0365 YY= -30.4704 ZZ= -32.0153 XY= -4.5152 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1958 YY= 1.3703 ZZ= -0.1746 XY= -4.5152 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.1433 YYY= 0.0240 ZZZ= 0.0000 XYY= 4.3948 XXY= -15.2233 XXZ= 0.0000 XZZ= 1.4085 YZZ= 0.3627 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.2108 YYYY= -82.1368 ZZZZ= -48.3052 XXXY= -20.4976 XXXZ= 0.0000 YYYX= 9.5395 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -91.4454 XXZZ= -96.8282 YYZZ= -19.5228 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.0482 N-N= 1.584118367765D+02 E-N=-1.772434620373D+03 KE= 6.130094107498D+02 Symmetry A' KE= 5.584381619053D+02 Symmetry A" KE= 5.457124884447D+01 B after Tr= -0.007888 -0.000000 0.005015 Rot= 0.999995 0.000000 -0.003103 0.000000 Ang= -0.36 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 Cl,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.51566334 B2=1.42647925 B3=0.96262949 B4=1.09510782 B5=1.09510782 B6=1.81209147 B7=1.08701064 B8=1.08701064 A1=106.06924039 A2=109.06629814 A3=109.80589294 A4=109.80589294 A5=110.04573127 A6=111.32144547 A7=111.32144547 D1=180. D2=120.39674297 D3=-120.39674297 D4=180. D5=-61.42539364 D6=61.42539364 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H5Cl1O1\ESSELMAN\09-M ar-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H5OCl 2-chloroethanol is omer D\\0,1\C,0.0386492149,0.,0.0536570861\C,0.0046918543,0.,1.5689399 833\O,1.3662452055,0.,1.9943991759\H,1.3950258107,0.,2.9565983322\H,-0 .5248207349,0.8887013851,1.9282273308\H,-0.5248207349,-0.8887013851,1. 9282273308\Cl,-1.6493212585,0.,-0.6054568379\H,0.5317169272,0.88926944 68,-0.3306295339\H,0.5317169272,-0.8892694468,-0.3306295339\\Version=E S64L-G16RevC.01\State=1-A'\HF=-614.7215317\RMSD=4.945e-09\RMSF=4.363e- 05\Dipole=0.2229963,0.,0.7505277\Quadrupole=-3.3835431,-0.129775,3.513 3181,0.,-0.5358928,0.\PG=CS [SG(C2H1Cl1O1),X(H4)]\\@ The archive entry for this job was punched. MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 1 minutes 59.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 59.8 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 9 20:27:24 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/236683/Gau-2753788.chk" -------------------------------- C2H5OCl 2-chloroethanol isomer D -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0386492149,0.,0.0536570861 C,0,0.0046918543,0.,1.5689399833 O,0,1.3662452055,0.,1.9943991759 H,0,1.3950258107,0.,2.9565983322 H,0,-0.5248207349,0.8887013851,1.9282273308 H,0,-0.5248207349,-0.8887013851,1.9282273308 Cl,0,-1.6493212585,0.,-0.6054568379 H,0,0.5317169272,0.8892694468,-0.3306295339 H,0,0.5317169272,-0.8892694468,-0.3306295339 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.8121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.087 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4265 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0951 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0951 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 110.0457 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 111.3214 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.3214 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 107.0941 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 107.0941 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 109.7875 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.0692 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.8059 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.8059 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 111.3254 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 111.3254 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 108.4893 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.0663 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -59.6033 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 59.6033 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -61.4254 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) 58.9713 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,6) 178.1779 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 61.4254 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,5) -178.1779 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,6) -58.9713 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) 60.5947 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -60.5947 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038649 0.000000 0.053657 2 6 0 0.004692 -0.000000 1.568940 3 8 0 1.366245 0.000000 1.994399 4 1 0 1.395026 0.000000 2.956598 5 1 0 -0.524821 0.888701 1.928227 6 1 0 -0.524821 -0.888701 1.928227 7 17 0 -1.649321 -0.000000 -0.605457 8 1 0 0.531717 0.889269 -0.330630 9 1 0 0.531717 -0.889269 -0.330630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515663 0.000000 3 O 2.351381 1.426479 0.000000 4 H 3.204189 1.964338 0.962629 0.000000 5 H 2.149721 1.095108 2.090526 2.352264 0.000000 6 H 2.149721 1.095108 2.090526 2.352264 1.777403 7 Cl 1.812091 2.731988 3.981569 4.685754 2.910987 8 H 1.087011 2.162619 2.625452 3.513114 2.493733 9 H 1.087011 2.162619 2.625452 3.513114 3.062660 6 7 8 9 6 H 0.000000 7 Cl 2.910987 0.000000 8 H 3.062660 2.371341 0.000000 9 H 2.493733 2.371341 1.778539 0.000000 Stoichiometry C2H5ClO Framework group CS[SG(C2HClO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.613291 0.000000 2 6 0 0.978323 -0.544344 -0.000000 3 8 0 2.280136 0.038860 -0.000000 4 1 0 2.939081 -0.662885 -0.000000 5 1 0 0.819652 -1.164259 0.888701 6 1 0 0.819652 -1.164259 -0.888701 7 17 0 -1.701120 -0.011103 0.000000 8 1 0 0.114810 1.227791 0.889269 9 1 0 0.114810 1.227791 -0.889269 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4339270 2.4190543 2.3001669 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 47 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 47 symmetry adapted basis functions of A" symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 158.4118367765 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 146 RedAO= T EigKep= 1.03D-04 NBF= 99 47 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 99 47 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236683/Gau-2753788.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=86908951. 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) = -614.721531686 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 146 NBasis= 146 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 146 NOA= 21 NOB= 21 NVA= 125 NVB= 125 **** Warning!!: The largest alpha MO coefficient is 0.35383718D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=86913090. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.09D-14 4.17D-09 XBig12= 3.55D+01 2.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.09D-14 4.17D-09 XBig12= 5.36D+00 5.47D-01. 24 vectors produced by pass 2 Test12= 1.09D-14 4.17D-09 XBig12= 1.03D-01 6.20D-02. 24 vectors produced by pass 3 Test12= 1.09D-14 4.17D-09 XBig12= 3.60D-04 3.90D-03. 24 vectors produced by pass 4 Test12= 1.09D-14 4.17D-09 XBig12= 1.54D-06 1.98D-04. 19 vectors produced by pass 5 Test12= 1.09D-14 4.17D-09 XBig12= 2.68D-09 8.38D-06. 5 vectors produced by pass 6 Test12= 1.09D-14 4.17D-09 XBig12= 2.40D-12 2.44D-07. 3 vectors produced by pass 7 Test12= 1.09D-14 4.17D-09 XBig12= 3.32D-15 9.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 147 with 24 vectors. Isotropic polarizability for W= 0.000000 43.48 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") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.54521 -19.14316 -10.23777 -10.23534 -9.45920 Alpha occ. eigenvalues -- -7.22374 -7.21409 -7.21392 -1.04346 -0.86199 Alpha occ. eigenvalues -- -0.74156 -0.62723 -0.53880 -0.50345 -0.44693 Alpha occ. eigenvalues -- -0.41516 -0.40943 -0.36703 -0.30761 -0.30496 Alpha occ. eigenvalues -- -0.29887 Alpha virt. eigenvalues -- -0.01750 0.01124 0.01584 0.03698 0.04048 Alpha virt. eigenvalues -- 0.06604 0.07274 0.07930 0.08865 0.09903 Alpha virt. eigenvalues -- 0.10664 0.11897 0.15068 0.16401 0.17255 Alpha virt. eigenvalues -- 0.17851 0.19059 0.21273 0.21803 0.22839 Alpha virt. eigenvalues -- 0.23559 0.24874 0.30918 0.33539 0.37298 Alpha virt. eigenvalues -- 0.39254 0.40066 0.40421 0.43114 0.46451 Alpha virt. eigenvalues -- 0.46453 0.48120 0.49004 0.49783 0.54021 Alpha virt. eigenvalues -- 0.56425 0.58293 0.58933 0.59756 0.63624 Alpha virt. eigenvalues -- 0.65949 0.67978 0.72637 0.78140 0.83105 Alpha virt. eigenvalues -- 0.85228 0.89383 0.92594 0.97960 0.98648 Alpha virt. eigenvalues -- 1.01102 1.04306 1.10559 1.17077 1.19100 Alpha virt. eigenvalues -- 1.21172 1.25577 1.27045 1.32845 1.38745 Alpha virt. eigenvalues -- 1.48756 1.52262 1.56021 1.61694 1.69237 Alpha virt. eigenvalues -- 1.73847 1.80811 1.94329 1.97649 2.03930 Alpha virt. eigenvalues -- 2.05805 2.15544 2.18054 2.21982 2.22765 Alpha virt. eigenvalues -- 2.26909 2.30677 2.34226 2.36837 2.38200 Alpha virt. eigenvalues -- 2.38426 2.41037 2.41155 2.45533 2.53747 Alpha virt. eigenvalues -- 2.56411 2.60653 2.65080 2.68963 2.74380 Alpha virt. eigenvalues -- 2.76557 2.78917 2.93656 3.13557 3.21477 Alpha virt. eigenvalues -- 3.23979 3.28675 3.33289 3.41732 3.43505 Alpha virt. eigenvalues -- 3.44047 3.49411 3.53616 3.55982 3.73486 Alpha virt. eigenvalues -- 3.88939 4.17420 4.19945 4.43267 4.99137 Alpha virt. eigenvalues -- 5.35941 5.77166 6.85808 6.96812 6.99782 Alpha virt. eigenvalues -- 7.13683 7.30306 9.76490 23.83865 23.91421 Alpha virt. eigenvalues -- 25.89244 25.94393 26.92315 49.92363 215.75741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209197 0.216696 -0.132365 0.015848 -0.050155 -0.050155 2 C 0.216696 4.885095 0.256343 -0.013170 0.433995 0.433995 3 O -0.132365 0.256343 8.113605 0.250890 -0.040038 -0.040038 4 H 0.015848 -0.013170 0.250890 0.492769 -0.006651 -0.006651 5 H -0.050155 0.433995 -0.040038 -0.006651 0.600344 -0.055234 6 H -0.050155 0.433995 -0.040038 -0.006651 -0.055234 0.600344 7 Cl 0.183107 0.003791 0.011426 -0.002066 0.000436 0.000436 8 H 0.419469 -0.053143 0.005026 -0.000737 -0.008868 0.007433 9 H 0.419469 -0.053143 0.005026 -0.000737 0.007433 -0.008868 7 8 9 1 C 0.183107 0.419469 0.419469 2 C 0.003791 -0.053143 -0.053143 3 O 0.011426 0.005026 0.005026 4 H -0.002066 -0.000737 -0.000737 5 H 0.000436 -0.008868 0.007433 6 H 0.000436 0.007433 -0.008868 7 Cl 16.924491 -0.040058 -0.040058 8 H -0.040058 0.557904 -0.039511 9 H -0.040058 -0.039511 0.557904 Mulliken charges: 1 1 C -0.231112 2 C -0.110459 3 O -0.429873 4 H 0.270506 5 H 0.118737 6 H 0.118737 7 Cl -0.041506 8 H 0.152485 9 H 0.152485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073858 2 C 0.127016 3 O -0.159367 7 Cl -0.041506 APT charges: 1 1 C 0.327552 2 C 0.485306 3 O -0.642637 4 H 0.255130 5 H -0.048759 6 H -0.048759 7 Cl -0.305600 8 H -0.011117 9 H -0.011117 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.305318 2 C 0.387789 3 O -0.387507 7 Cl -0.305600 Electronic spatial extent (au): = 499.2360 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6883 Y= -1.0536 Z= -0.0000 Tot= 1.9901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0365 YY= -30.4704 ZZ= -32.0153 XY= -4.5152 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1958 YY= 1.3703 ZZ= -0.1745 XY= -4.5152 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.1433 YYY= 0.0240 ZZZ= -0.0000 XYY= 4.3948 XXY= -15.2233 XXZ= -0.0000 XZZ= 1.4085 YZZ= 0.3627 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.2109 YYYY= -82.1368 ZZZZ= -48.3052 XXXY= -20.4976 XXXZ= -0.0000 YYYX= 9.5395 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -91.4454 XXZZ= -96.8282 YYZZ= -19.5228 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.0482 N-N= 1.584118367765D+02 E-N=-1.772434620152D+03 KE= 6.130094110981D+02 Symmetry A' KE= 5.584381621847D+02 Symmetry A" KE= 5.457124891341D+01 Exact polarizability: 55.127 1.260 39.261 0.000 -0.000 36.062 Approx polarizability: 71.523 4.878 55.694 -0.000 0.000 51.882 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5431 -0.0021 -0.0020 -0.0020 2.0974 12.2929 Low frequencies --- 115.9295 175.3503 246.2100 Diagonal vibrational polarizability: 10.2588427 1.6402213 156.3185124 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 -- 115.9292 175.3496 246.2100 Red. masses -- 3.5680 1.0799 4.1182 Frc consts -- 0.0283 0.0196 0.1471 IR Inten -- 32.4919 104.0849 9.3848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.26 0.00 -0.00 -0.01 -0.05 0.30 0.00 2 6 -0.00 0.00 -0.22 0.00 -0.00 -0.07 -0.16 0.21 -0.00 3 8 -0.00 -0.00 0.26 -0.00 0.00 -0.03 0.00 -0.19 -0.00 4 1 -0.00 -0.00 -0.27 0.00 0.00 0.98 -0.23 -0.41 0.00 5 1 -0.24 -0.16 -0.38 -0.02 -0.03 -0.10 -0.33 0.25 -0.01 6 1 0.24 0.16 -0.38 0.02 0.03 -0.10 -0.33 0.25 0.01 7 17 0.00 -0.00 0.09 -0.00 0.00 0.02 0.10 -0.11 0.00 8 1 0.14 0.10 -0.34 0.03 -0.03 0.00 -0.13 0.30 0.01 9 1 -0.14 -0.10 -0.34 -0.03 0.03 0.00 -0.13 0.30 -0.01 4 5 6 A' A' A" Frequencies -- 383.2011 750.1097 801.9576 Red. masses -- 8.9410 5.7238 1.1115 Frc consts -- 0.7736 1.8975 0.4212 IR Inten -- 1.9357 72.0887 0.2880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.00 0.50 0.26 -0.00 -0.00 0.00 0.08 2 6 0.25 0.19 -0.00 0.01 -0.09 0.00 0.00 -0.00 0.04 3 8 0.48 -0.15 0.00 -0.11 0.02 0.00 -0.00 0.00 -0.02 4 1 0.17 -0.45 0.00 0.13 0.24 0.00 -0.00 -0.00 0.02 5 1 0.23 0.18 -0.01 -0.11 -0.04 0.02 0.12 -0.38 -0.21 6 1 0.23 0.18 0.01 -0.11 -0.04 -0.02 -0.12 0.38 -0.21 7 17 -0.29 -0.02 0.00 -0.15 -0.08 0.00 0.00 0.00 -0.01 8 1 -0.26 0.10 0.00 0.48 0.17 0.06 -0.02 0.48 -0.25 9 1 -0.26 0.10 -0.00 0.48 0.17 -0.06 0.02 -0.48 -0.25 7 8 9 A' A' A" Frequencies -- 1015.1804 1044.7776 1055.5239 Red. masses -- 2.5634 6.8302 1.2622 Frc consts -- 1.5565 4.3927 0.8285 IR Inten -- 12.7484 98.9091 1.9232 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.11 2 6 -0.07 0.24 -0.00 0.50 0.20 -0.00 -0.00 -0.00 -0.09 3 8 -0.02 0.02 0.00 -0.37 -0.20 0.00 0.00 0.00 0.02 4 1 -0.54 -0.47 0.00 -0.09 0.09 -0.00 0.00 0.00 -0.01 5 1 -0.06 0.23 -0.00 0.39 0.12 -0.03 0.02 0.31 0.13 6 1 -0.06 0.23 0.00 0.39 0.12 0.03 -0.02 -0.31 0.13 7 17 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.02 8 1 0.22 -0.25 -0.00 -0.28 0.09 -0.03 0.57 0.21 -0.09 9 1 0.22 -0.25 0.00 -0.28 0.09 0.03 -0.57 -0.21 -0.09 10 11 12 A" A' A' Frequencies -- 1204.1699 1228.6117 1294.3909 Red. masses -- 1.2241 1.1758 1.2226 Frc consts -- 1.0458 1.0457 1.2069 IR Inten -- 0.3430 46.0039 0.9341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 0.06 -0.08 0.00 -0.11 -0.00 0.00 2 6 0.00 -0.00 -0.12 -0.01 0.05 -0.00 0.01 0.06 -0.00 3 8 -0.00 0.00 0.05 0.01 -0.04 0.00 -0.00 -0.04 -0.00 4 1 -0.00 -0.00 0.01 0.52 0.46 0.00 0.32 0.27 -0.00 5 1 0.49 0.24 0.12 -0.40 0.15 0.00 -0.02 0.07 -0.00 6 1 -0.49 -0.24 0.12 -0.40 0.15 -0.00 -0.02 0.07 0.00 7 17 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 8 1 -0.40 0.14 -0.03 -0.26 -0.05 0.01 0.62 -0.07 -0.04 9 1 0.40 -0.14 -0.03 -0.26 -0.05 -0.01 0.62 -0.07 0.04 13 14 15 A" A' A' Frequencies -- 1304.4057 1445.1384 1494.1447 Red. masses -- 1.1140 1.3907 1.1108 Frc consts -- 1.1167 1.7112 1.4610 IR Inten -- 0.0191 1.7360 3.9166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.08 0.05 0.00 -0.00 0.02 -0.09 0.00 2 6 0.00 0.00 0.05 -0.15 0.08 -0.00 -0.03 0.02 -0.00 3 8 -0.00 -0.00 0.02 -0.01 -0.06 0.00 0.00 -0.01 0.00 4 1 0.00 0.00 0.01 0.32 0.26 0.00 0.05 0.04 -0.00 5 1 0.54 -0.21 -0.01 0.60 -0.08 -0.00 0.07 -0.10 -0.07 6 1 -0.54 0.21 -0.01 0.60 -0.08 0.00 0.07 -0.10 0.07 7 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 0.32 -0.23 0.04 -0.13 -0.11 0.09 0.03 0.55 -0.42 9 1 -0.32 0.23 0.04 -0.13 -0.11 -0.09 0.03 0.55 0.42 16 17 18 A' A' A" Frequencies -- 1524.4496 3006.2801 3043.3042 Red. masses -- 1.0875 1.0548 1.1097 Frc consts -- 1.4891 5.6164 6.0554 IR Inten -- 2.7152 34.1226 27.5378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 2 6 -0.01 -0.08 -0.00 0.01 0.06 -0.00 -0.00 -0.00 -0.10 3 8 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 1 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 5 1 0.14 0.53 0.42 -0.09 -0.38 0.59 -0.09 -0.40 0.57 6 1 0.14 0.53 -0.42 -0.09 -0.38 -0.59 0.09 0.40 0.57 7 17 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.00 0.08 -0.07 0.00 0.02 0.03 -0.01 -0.05 -0.07 9 1 0.00 0.08 0.07 0.00 0.02 -0.03 0.01 0.05 -0.07 19 20 21 A' A" A' Frequencies -- 3094.4058 3155.3244 3841.4460 Red. masses -- 1.0560 1.1120 1.0667 Frc consts -- 5.9578 6.5230 9.2746 IR Inten -- 13.5583 5.0173 45.4665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.00 0.00 0.00 -0.10 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 3 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.04 0.00 4 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.69 0.72 0.00 5 1 0.00 0.02 -0.03 -0.01 -0.05 0.07 -0.00 -0.00 -0.00 6 1 0.00 0.02 0.03 0.01 0.05 0.07 -0.00 -0.00 0.00 7 17 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 0.06 0.38 0.59 0.06 0.40 0.57 -0.00 0.00 0.00 9 1 0.06 0.38 -0.59 -0.06 -0.40 0.57 -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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 80.00289 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 61.314999 746.052389 784.613156 X 0.999155 0.041099 0.000000 Y -0.041099 0.999155 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.41261 0.11610 0.11039 Rotational constants (GHZ): 29.43393 2.41905 2.30017 Zero-point vibrational energy 186762.9 (Joules/Mol) 44.63739 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 166.80 252.29 354.24 551.34 1079.24 (Kelvin) 1153.84 1460.62 1503.20 1518.66 1732.53 1767.70 1862.34 1876.75 2079.23 2149.74 2193.34 4325.37 4378.64 4452.16 4539.81 5526.98 Zero-point correction= 0.071134 (Hartree/Particle) Thermal correction to Energy= 0.076426 Thermal correction to Enthalpy= 0.077371 Thermal correction to Gibbs Free Energy= 0.042526 Sum of electronic and zero-point Energies= -614.650397 Sum of electronic and thermal Energies= -614.645105 Sum of electronic and thermal Enthalpies= -614.644161 Sum of electronic and thermal Free Energies= -614.679006 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.958 16.364 73.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.053 Rotational 0.889 2.981 25.088 Vibrational 46.181 10.402 9.197 Vibration 1 0.608 1.936 3.167 Vibration 2 0.627 1.873 2.377 Vibration 3 0.661 1.769 1.758 Vibration 4 0.752 1.506 1.027 Q Log10(Q) Ln(Q) Total Bot 0.275130D-19 -19.560463 -45.039630 Total V=0 0.144203D+14 13.158975 30.299660 Vib (Bot) 0.144239D-31 -31.840917 -73.316420 Vib (Bot) 1 0.176441D+01 0.246600 0.567817 Vib (Bot) 2 0.114724D+01 0.059656 0.137363 Vib (Bot) 3 0.794118D+00 -0.100115 -0.230523 Vib (Bot) 4 0.470770D+00 -0.327191 -0.753386 Vib (V=0) 0.755999D+01 0.878521 2.022870 Vib (V=0) 1 0.233389D+01 0.368080 0.847536 Vib (V=0) 2 0.175147D+01 0.243402 0.560454 Vib (V=0) 3 0.143842D+01 0.157884 0.363542 Vib (V=0) 4 0.118675D+01 0.074359 0.171218 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281263D+08 7.449112 17.152215 Rotational 0.678174D+05 4.831341 11.124575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065471 0.000000000 0.000084527 2 6 -0.000168169 -0.000000000 -0.000021965 3 8 0.000072596 -0.000000000 0.000001195 4 1 -0.000008781 -0.000000000 0.000001674 5 1 0.000041652 -0.000006289 -0.000020064 6 1 0.000041652 0.000006289 -0.000020064 7 17 -0.000034950 0.000000000 -0.000011556 8 1 -0.000004735 -0.000002600 -0.000006874 9 1 -0.000004735 0.000002600 -0.000006874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168169 RMS 0.000043635 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061436 RMS 0.000020134 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 --- 0.00091 0.00288 0.04190 0.04842 0.05918 Eigenvalues --- 0.06427 0.10057 0.11904 0.12223 0.15286 Eigenvalues --- 0.16004 0.18002 0.20171 0.25219 0.29734 Eigenvalues --- 0.32063 0.32273 0.34301 0.34911 0.37446 Eigenvalues --- 0.53096 Angle between quadratic step and forces= 41.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011031 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.92D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86419 -0.00006 0.00000 -0.00024 -0.00024 2.86395 R2 3.42436 0.00004 0.00000 0.00030 0.00030 3.42466 R3 2.05415 -0.00000 0.00000 -0.00001 -0.00001 2.05414 R4 2.05415 -0.00000 0.00000 -0.00001 -0.00001 2.05414 R5 2.69566 0.00006 0.00000 0.00035 0.00035 2.69600 R6 2.06945 -0.00003 0.00000 -0.00013 -0.00013 2.06932 R7 2.06945 -0.00003 0.00000 -0.00013 -0.00013 2.06932 R8 1.81911 0.00000 0.00000 0.00001 0.00001 1.81912 A1 1.92066 -0.00001 0.00000 -0.00008 -0.00008 1.92058 A2 1.94293 0.00001 0.00000 0.00014 0.00014 1.94306 A3 1.94293 0.00001 0.00000 0.00014 0.00014 1.94306 A4 1.86914 -0.00000 0.00000 -0.00012 -0.00012 1.86903 A5 1.86914 -0.00000 0.00000 -0.00012 -0.00012 1.86903 A6 1.91615 -0.00001 0.00000 0.00002 0.00002 1.91617 A7 1.85126 -0.00002 0.00000 -0.00019 -0.00019 1.85107 A8 1.91647 -0.00000 0.00000 0.00005 0.00005 1.91653 A9 1.91647 -0.00000 0.00000 0.00005 0.00005 1.91653 A10 1.94299 -0.00000 0.00000 -0.00020 -0.00020 1.94279 A11 1.94299 -0.00000 0.00000 -0.00020 -0.00020 1.94279 A12 1.89350 0.00002 0.00000 0.00047 0.00047 1.89397 A13 1.90357 -0.00002 0.00000 -0.00017 -0.00017 1.90340 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04027 -0.00001 0.00000 -0.00032 -0.00032 -1.04060 D3 1.04027 0.00001 0.00000 0.00032 0.00032 1.04060 D4 -1.07208 -0.00000 0.00000 -0.00011 -0.00011 -1.07219 D5 1.02924 -0.00002 0.00000 -0.00044 -0.00044 1.02881 D6 3.10979 0.00001 0.00000 0.00021 0.00021 3.11000 D7 1.07208 0.00000 0.00000 0.00011 0.00011 1.07219 D8 -3.10979 -0.00001 0.00000 -0.00021 -0.00021 -3.11000 D9 -1.02924 0.00002 0.00000 0.00044 0.00044 -1.02881 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.05758 0.00001 0.00000 0.00016 0.00016 1.05774 D12 -1.05758 -0.00001 0.00000 -0.00016 -0.00016 -1.05774 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-5.362623D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.8121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.087 -DE/DX = 0.0 ! ! R4 R(1,9) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4265 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.0457 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.3214 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.3214 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.0941 -DE/DX = 0.0 ! ! A5 A(7,1,9) 107.0941 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.7875 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.0692 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.8059 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.8059 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.3254 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.3254 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.4893 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.0663 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -59.6033 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 59.6033 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -61.4254 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 58.9713 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 178.1779 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 61.4254 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -178.1779 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -58.9713 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 60.5947 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -60.5947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.782956D+00 0.199008D+01 0.663818D+01 x 0.222996D+00 0.566799D+00 0.189064D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.750528D+00 0.190765D+01 0.636324D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.434831D+02 0.644353D+01 0.716940D+01 aniso 0.178179D+02 0.264034D+01 0.293777D+01 xx 0.494154D+02 0.732261D+01 0.814750D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.360619D+02 0.534383D+01 0.594581D+01 zx 0.771909D+01 0.114385D+01 0.127271D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.449720D+02 0.666417D+01 0.741488D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.04113226 0.00000000 0.11799936 6 -0.83593324 0.00000000 2.84459660 8 1.40147566 0.00000000 4.34811177 1 0.93573729 0.00000000 6.10658690 1 -1.98849894 1.67940222 3.21043770 1 -1.98849894 -1.67940222 3.21043770 17 -2.66181079 -0.00000000 -1.98445561 1 1.14113461 1.68047571 -0.31274221 1 1.14113461 -1.68047571 -0.31274221 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.782956D+00 0.199008D+01 0.663818D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.782956D+00 0.199008D+01 0.663818D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.434831D+02 0.644353D+01 0.716940D+01 aniso 0.178179D+02 0.264034D+01 0.293777D+01 xx 0.448401D+02 0.664461D+01 0.739313D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.360619D+02 0.534383D+01 0.594581D+01 zx 0.767989D+01 0.113804D+01 0.126624D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.495473D+02 0.734216D+01 0.816925D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H5Cl1O1\ESSELMAN\09-M ar-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C2H5OCl 2-chloroethanol isomer D\\0,1\C,0.0386492149,0 .,0.0536570861\C,0.0046918543,0.,1.5689399833\O,1.3662452055,0.,1.9943 991759\H,1.3950258107,0.,2.9565983322\H,-0.5248207349,0.8887013851,1.9 282273308\H,-0.5248207349,-0.8887013851,1.9282273308\Cl,-1.6493212585, 0.,-0.6054568379\H,0.5317169272,0.8892694468,-0.3306295339\H,0.5317169 272,-0.8892694468,-0.3306295339\\Version=ES64L-G16RevC.01\State=1-A'\H F=-614.7215317\RMSD=2.471e-09\RMSF=4.363e-05\ZeroPoint=0.0711342\Therm al=0.0764264\ETot=-614.6451052\HTot=-614.6441611\GTot=-614.679006\Dipo le=0.2229959,0.,0.7505283\DipoleDeriv=0.6538802,0.,0.3348553,0.,0.1375 526,0.,0.1860454,0.,0.1912248,0.6723898,0.,0.1906606,0.,0.3517013,0.,0 .3412323,0.,0.4318268,-0.8778421,0.,-0.3325536,0.,-0.5149894,0.,-0.380 8562,0.,-0.5350786,0.2410051,0.,0.0463118,0.,0.349056,0.,0.0336951,0., 0.1753295,-0.0633008,0.0644677,-0.0070931,0.098359,-0.0780893,-0.06155 09,0.0098231,-0.0398359,-0.0048858,-0.0633008,-0.0644677,-0.0070931,-0 .098359,-0.0780893,0.0615509,0.0098231,0.0398359,-0.0048858,-0.4673605 ,0.,-0.1991087,0.,-0.1664329,0.,-0.1403646,0.,-0.2830067,-0.0477354,-0 .0484337,-0.0129895,-0.059369,-0.0003545,0.0424453,-0.0296991,0.021141 ,0.014738,-0.0477353,0.0484337,-0.0129895,0.059369,-0.0003545,-0.04244 53,-0.0296991,-0.021141,0.014738\Polar=49.4154024,0.,36.061936,7.71909 3,0.,44.9720217\Quadrupole=-3.3835438,-0.1297735,3.5133173,0.,-0.53589 5,0.\PG=CS [SG(C2H1Cl1O1),X(H4)]\NImag=0\\0.37746421,0.,0.59913026,-0. 07957559,0.,0.45377425,-0.06085464,0.,0.01960254,0.48179385,0.,-0.0850 5291,0.,0.,0.59880100,0.02685429,0.,-0.20328161,-0.05400481,0.,0.50720 485,-0.01238009,0.,-0.01245337,-0.20750875,0.,-0.00314262,0.32358434,0 .,0.00306889,0.,0.,-0.06288779,0.,0.,0.04193451,-0.04218424,0.,-0.0149 3070,-0.05133549,0.,-0.10094484,0.06883693,0.,0.62963842,-0.00684438,0 .,0.00048064,-0.00609646,0.,-0.04653522,-0.04039848,0.,0.02467973,0.05 270623,0.,-0.00095743,0.,0.,-0.00140818,0.,0.,-0.00029371,0.,0.,0.0010 9770,-0.00347903,0.,0.00029087,0.00622618,0.,-0.01054304,-0.02851850,0 .,-0.52154901,0.02271627,0.,0.52900382,0.00027470,0.00094685,0.0014078 4,-0.09456448,0.08683650,0.03782232,-0.03359036,0.02578795,0.00325100, 0.00066471,-0.00007091,0.00138749,0.11728450,0.00018404,0.00050248,0.0 0072293,0.08929120,-0.22583274,-0.07022095,0.00246797,0.00838988,0.004 15377,0.00098553,0.00032694,0.00031946,-0.10239588,0.23539658,0.015862 10,-0.03034311,-0.01448457,0.03897407,-0.06694186,-0.08087845,-0.01162 931,0.01022964,0.00579206,0.00009259,0.00088253,0.00109769,-0.03909396 ,0.07468462,0.08605904,0.00027470,-0.00094685,0.00140784,-0.09456448,- 0.08683650,0.03782232,-0.03359036,-0.02578795,0.00325100,0.00066471,0. 00007091,0.00138749,0.00878642,0.01079999,-0.00412731,0.11728450,-0.00 018404,0.00050248,-0.00072293,-0.08929120,-0.22583274,0.07022095,-0.00 246797,0.00838988,-0.00415377,-0.00098553,0.00032694,-0.00031946,-0.01 079999,-0.02176817,0.00978553,0.10239588,0.23539658,0.01586210,0.03034 311,-0.01448457,0.03897407,0.06694186,-0.08087845,-0.01162931,-0.01022 964,0.00579206,0.00009259,-0.00088253,0.00109770,-0.00412731,-0.009785 53,0.00571626,-0.03909396,-0.07468462,0.08605904,-0.11106737,0.,-0.027 73277,-0.01887901,0.,-0.00167876,0.00178574,0.,-0.00661190,-0.00089051 ,0.,0.00007335,0.00104860,-0.00104969,0.00020136,0.00104860,0.00104969 ,0.00020136,0.17511764,0.,-0.03390452,0.,0.,-0.00088078,0.,0.,0.001078 33,0.,0.,0.00057556,0.,-0.00063605,0.00044854,0.00056123,0.00063605,0. 00044854,-0.00056123,0.,0.02200468,-0.02595715,0.,-0.04188703,-0.03130 522,0.,-0.00387802,-0.00145091,0.,-0.00934856,-0.00186857,0.,-0.000264 37,-0.00003877,-0.00009975,0.00133737,-0.00003877,0.00009975,0.0013373 7,0.05931010,0.,0.04916184,-0.09343357,-0.09985966,0.04843144,0.000336 98,-0.00149493,0.00143124,0.00104898,0.00027956,0.00005647,0.00009709, 0.00005253,0.00010338,-0.00006905,-0.00014729,-0.00005576,0.00016495,0 .00013588,-0.00022378,-0.02408185,-0.01644811,0.00067465,0.10654640,-0 .09962664,-0.24164462,0.07948852,0.00030872,0.00154706,-0.00106204,0.0 0073155,0.00016001,0.00028584,0.00026479,0.00016609,-0.00009482,0.0003 3005,0.00104662,0.00042144,-0.00000150,0.00148986,-0.00071998,0.003352 77,0.00511482,-0.00130802,0.10606114,0.25121540,0.04630876,0.07774471, -0.08249832,0.01643433,0.02971791,-0.01340023,-0.00000645,-0.00131025, 0.00277528,0.00017098,-0.00020081,0.00043317,0.00003180,-0.00036613,0. 00169717,-0.00064041,-0.00059159,-0.00633657,-0.01188138,-0.00861970,0 .00177070,-0.04547777,-0.08669254,0.09034910,-0.09343357,0.09985966,0. 04843144,0.00033698,0.00149493,0.00143124,0.00104898,-0.00027956,0.000 05647,0.00009709,-0.00005253,0.00010338,0.00016495,-0.00013588,-0.0002 2378,-0.00006905,0.00014729,-0.00005576,-0.02408185,0.01644811,0.00067 465,0.00939006,-0.01142087,-0.00493986,0.10654640,0.09962664,-0.241644 62,-0.07948852,-0.00030873,0.00154706,0.00106204,-0.00073155,0.0001600 1,-0.00028584,-0.00026479,0.00016609,0.00009482,0.00000150,0.00148986, 0.00071998,-0.00033005,0.00104662,-0.00042144,-0.00335277,0.00511482,0 .00130802,0.01142087,-0.01909525,-0.00968161,-0.10606114,0.25121540,0. 04630876,-0.07774471,-0.08249832,0.01643433,-0.02971791,-0.01340023,-0 .00000645,0.00131025,0.00277528,0.00017098,0.00020081,0.00043317,-0.00 064041,0.00059159,-0.00633657,0.00003180,0.00036613,0.00169717,-0.0118 8138,0.00861970,0.00177070,-0.00493986,0.00968161,0.00520970,-0.045477 77,0.08669254,0.09034910\\-0.00006547,0.,-0.00008453,0.00016817,0.,0.0 0002197,-0.00007260,0.,-0.00000120,0.00000878,0.,-0.00000167,-0.000041 65,0.00000629,0.00002006,-0.00004165,-0.00000629,0.00002006,0.00003495 ,0.,0.00001156,0.00000474,0.00000260,0.00000687,0.00000474,-0.00000260 ,0.00000687\\\@ The archive entry for this job was punched. LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 2 minutes 23.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 23.8 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 9 20:29:48 2025.