Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199229/Gau-1654777.inp" -scrdir="/scratch/webmo-1704971/199229/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1654778. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Jan-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; ------------------------------ C2H2OCl2 chloroacetyl chloride ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 Cl 2 B3 1 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.54 B2 1.275 B3 1.76 B4 1.76 B5 1.09 B6 1.09 A1 120. A2 120. A3 109.47122 A4 109.47122 A5 109.47122 D1 180. D2 90. D3 -150. D4 -30. 3 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(1,5) 1.76 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(1,7) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.275 estimate D2E/DX2 ! ! R6 R(2,4) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 90.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -90.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -150.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 30.0 estimate D2E/DX2 ! ! D5 D(7,1,2,3) -30.0 estimate D2E/DX2 ! ! D6 D(7,1,2,4) 150.0 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= 31 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 1.104182 0.000000 2.177500 4 17 0 -1.524205 0.000000 2.420000 5 17 0 0.000000 -1.659344 -0.586667 6 1 0 -0.889981 0.513831 -0.363333 7 1 0 0.889981 0.513831 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.441460 1.275000 0.000000 4 Cl 2.860000 1.760000 2.639550 0.000000 5 Cl 1.760000 2.697431 3.407823 3.757215 0.000000 6 H 1.090000 2.163046 3.270557 2.900553 2.358948 7 H 1.090000 2.163046 2.601103 3.720116 2.358948 6 7 6 H 0.000000 7 H 1.779963 0.000000 Stoichiometry C2H2Cl2O Framework group C1[X(C2H2Cl2O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763428 0.217230 0.859218 2 6 0 0.555236 0.524694 0.125604 3 8 0 0.764921 1.690024 -0.347327 4 17 0 1.772833 -0.732531 -0.059984 5 17 0 -1.958123 -0.358353 -0.297937 6 1 0 -0.589177 -0.550026 1.613576 7 1 0 -1.131122 1.123333 1.340754 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4415807 1.7782621 1.4861604 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 260 primitive gaussians, 173 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 257.1305532470 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 163 RedAO= T EigKep= 1.45D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 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 canonical form, NReq=91966617. 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) = -1073.12853419 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59219-101.57648 -19.16899 -10.35590 -10.27817 Alpha occ. eigenvalues -- -9.50625 -9.49082 -7.27044 -7.26199 -7.26035 Alpha occ. eigenvalues -- -7.25598 -7.24542 -7.24502 -1.06713 -0.90573 Alpha occ. eigenvalues -- -0.88122 -0.74111 -0.59553 -0.52112 -0.49994 Alpha occ. eigenvalues -- -0.48109 -0.45813 -0.41977 -0.36196 -0.35060 Alpha occ. eigenvalues -- -0.33821 -0.33005 -0.30795 Alpha virt. eigenvalues -- -0.09796 -0.02528 -0.00652 0.01049 0.02666 Alpha virt. eigenvalues -- 0.04155 0.05122 0.06353 0.06638 0.07620 Alpha virt. eigenvalues -- 0.07874 0.08814 0.10061 0.10479 0.11462 Alpha virt. eigenvalues -- 0.12474 0.13335 0.15464 0.18178 0.18955 Alpha virt. eigenvalues -- 0.20148 0.22644 0.24066 0.26051 0.27895 Alpha virt. eigenvalues -- 0.30224 0.32349 0.36253 0.36687 0.37835 Alpha virt. eigenvalues -- 0.39625 0.40957 0.41460 0.42147 0.43618 Alpha virt. eigenvalues -- 0.43902 0.44776 0.45442 0.45536 0.45986 Alpha virt. eigenvalues -- 0.48947 0.51110 0.53337 0.55366 0.61731 Alpha virt. eigenvalues -- 0.63421 0.66003 0.70028 0.71207 0.72410 Alpha virt. eigenvalues -- 0.73073 0.77660 0.80703 0.84154 0.85483 Alpha virt. eigenvalues -- 0.94633 1.02917 1.03520 1.11106 1.11505 Alpha virt. eigenvalues -- 1.13067 1.15894 1.17410 1.19642 1.20793 Alpha virt. eigenvalues -- 1.27118 1.31773 1.38707 1.56452 1.62484 Alpha virt. eigenvalues -- 1.63236 1.70982 1.80952 1.90971 1.98475 Alpha virt. eigenvalues -- 2.09755 2.14946 2.15733 2.23460 2.25603 Alpha virt. eigenvalues -- 2.30322 2.31641 2.32699 2.34173 2.34928 Alpha virt. eigenvalues -- 2.35818 2.37223 2.39960 2.42298 2.44702 Alpha virt. eigenvalues -- 2.45743 2.50194 2.52469 2.60228 2.62640 Alpha virt. eigenvalues -- 2.66042 2.76470 2.77135 2.81363 3.03085 Alpha virt. eigenvalues -- 3.15283 3.21069 3.27118 3.30462 3.32650 Alpha virt. eigenvalues -- 3.35539 3.43234 3.44718 3.48473 3.57799 Alpha virt. eigenvalues -- 3.72746 3.74435 4.16396 4.17682 5.01203 Alpha virt. eigenvalues -- 5.11735 5.74156 6.74403 6.78263 6.95566 Alpha virt. eigenvalues -- 7.09748 7.16954 9.72759 9.78138 23.69378 Alpha virt. eigenvalues -- 23.77038 25.78438 25.90410 25.92793 26.00881 Alpha virt. eigenvalues -- 26.92083 27.01647 49.89651 215.71996 215.77451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207931 0.338787 -0.081490 -0.062082 0.188588 0.391593 2 C 0.338787 5.022679 0.417948 0.219022 -0.111382 -0.045018 3 O -0.081490 0.417948 8.053159 -0.081996 0.002659 0.003935 4 Cl -0.062082 0.219022 -0.081996 16.747208 0.062660 0.004782 5 Cl 0.188588 -0.111382 0.002659 0.062660 16.890335 -0.042093 6 H 0.391593 -0.045018 0.003935 0.004782 -0.042093 0.558208 7 H 0.410196 -0.077406 0.004077 0.008493 -0.020721 -0.038009 7 1 C 0.410196 2 C -0.077406 3 O 0.004077 4 Cl 0.008493 5 Cl -0.020721 6 H -0.038009 7 H 0.535394 Mulliken charges: 1 1 C -0.393524 2 C 0.235370 3 O -0.318292 4 Cl 0.101914 5 Cl 0.029955 6 H 0.166602 7 H 0.177975 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048947 2 C 0.235370 3 O -0.318292 4 Cl 0.101914 5 Cl 0.029955 Electronic spatial extent (au): = 737.6766 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6541 Y= -1.2723 Z= 2.1930 Tot= 2.6183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0018 YY= -46.3393 ZZ= -40.2554 XY= -2.7901 XZ= -0.4113 YZ= 2.0294 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4696 YY= -2.8071 ZZ= 3.2768 XY= -2.7901 XZ= -0.4113 YZ= 2.0294 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2299 YYY= -7.2117 ZZZ= 1.0783 XYY= -1.9614 XXY= -3.4884 XXZ= -1.4505 XZZ= -2.5229 YZZ= 0.1554 YYZ= 2.4096 XYZ= -0.1870 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -620.6207 YYYY= -222.2735 ZZZZ= -93.5847 XXXY= -7.5869 XXXZ= 7.5971 YYYX= -10.1352 YYYZ= 4.1883 ZZZX= -0.6676 ZZZY= -0.0712 XXYY= -136.3839 XXZZ= -117.1061 YYZZ= -49.0516 XXYZ= 6.6301 YYXZ= -0.2294 ZZXY= 0.1132 N-N= 2.571305532470D+02 E-N=-3.059098212654D+03 KE= 1.070121192294D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012376608 0.018850123 0.018102762 2 6 0.108922227 0.000686134 0.043900145 3 8 -0.096148817 0.000617617 -0.052037884 4 17 0.000077825 -0.000690654 -0.007061431 5 17 -0.000861260 -0.013505688 -0.005664499 6 1 0.000243740 -0.002919287 -0.001782676 7 1 0.000142893 -0.003038245 0.004543582 ------------------------------------------------------------------- Cartesian Forces: Max 0.108922227 RMS 0.035782487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109286041 RMS 0.024783815 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.07243 0.07548 0.16000 Eigenvalues --- 0.16000 0.22528 0.25000 0.25000 0.28519 Eigenvalues --- 0.29539 0.29539 0.34813 0.34813 0.74643 RFO step: Lambda=-1.92004037D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04272341 RMS(Int)= 0.00081528 Iteration 2 RMS(Cart)= 0.00088953 RMS(Int)= 0.00009761 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00009761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01520 0.00000 -0.04993 -0.04993 2.86025 R2 3.32592 0.01462 0.00000 0.04648 0.04648 3.37240 R3 2.05980 -0.00098 0.00000 -0.00267 -0.00267 2.05713 R4 2.05980 -0.00283 0.00000 -0.00771 -0.00771 2.05210 R5 2.40940 -0.10929 0.00000 -0.14274 -0.14274 2.26666 R6 3.32592 -0.00360 0.00000 -0.01144 -0.01144 3.31448 A1 1.91063 0.00164 0.00000 0.00408 0.00395 1.91458 A2 1.91063 0.00439 0.00000 0.02830 0.02836 1.93899 A3 1.91063 -0.00626 0.00000 -0.03470 -0.03467 1.87596 A4 1.91063 -0.00297 0.00000 -0.01604 -0.01614 1.89450 A5 1.91063 0.00067 0.00000 -0.00284 -0.00302 1.90762 A6 1.91063 0.00253 0.00000 0.02121 0.02143 1.93207 A7 2.09440 0.01157 0.00000 0.04297 0.04295 2.13735 A8 2.09440 -0.01589 0.00000 -0.05902 -0.05903 2.03536 A9 2.09440 0.00432 0.00000 0.01605 0.01603 2.11043 D1 1.57080 -0.00025 0.00000 0.01244 0.01248 1.58328 D2 -1.57080 -0.00002 0.00000 0.02327 0.02331 -1.54749 D3 -2.61799 -0.00021 0.00000 0.01262 0.01275 -2.60525 D4 0.52360 0.00003 0.00000 0.02345 0.02357 0.54717 D5 -0.52360 0.00175 0.00000 0.03468 0.03451 -0.48909 D6 2.61799 0.00198 0.00000 0.04550 0.04534 2.66333 Item Value Threshold Converged? Maximum Force 0.109286 0.000450 NO RMS Force 0.024784 0.000300 NO Maximum Displacement 0.098397 0.001800 NO RMS Displacement 0.043093 0.001200 NO Predicted change in Energy=-9.966090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004345 0.009012 0.022773 2 6 0 0.040803 0.009666 1.535676 3 8 0 1.071563 0.020138 2.148981 4 17 0 -1.502775 -0.022760 2.367931 5 17 0 -0.026311 -1.671415 -0.577612 6 1 0 -0.893845 0.519006 -0.342898 7 1 0 0.894887 0.504671 -0.330685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513577 0.000000 3 O 2.382952 1.199466 0.000000 4 Cl 2.783175 1.753947 2.583987 0.000000 5 Cl 1.784595 2.701208 3.391310 3.684322 0.000000 6 H 1.088587 2.159175 3.212656 2.830706 2.367626 7 H 1.085923 2.111349 2.532732 3.648217 2.375906 6 7 6 H 0.000000 7 H 1.788832 0.000000 Stoichiometry C2H2Cl2O Framework group C1[X(C2H2Cl2O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714204 0.264415 0.852930 2 6 0 0.567711 0.565175 0.106503 3 8 0 0.798581 1.642106 -0.368507 4 17 0 1.712997 -0.753795 -0.051507 5 17 0 -1.942067 -0.353609 -0.285128 6 1 0 -0.550926 -0.484151 1.626242 7 1 0 -1.064573 1.195636 1.288012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5004756 1.8422135 1.5321323 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 260 primitive gaussians, 173 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 260.7291397109 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 163 RedAO= T EigKep= 1.37D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199229/Gau-1654778.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999891 0.012411 -0.002097 0.007721 Ang= 1.69 deg. 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 canonical form, NReq=91966617. 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) = -1073.14068390 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007488584 0.010171488 0.002954138 2 6 0.035618537 -0.002169469 0.007739677 3 8 -0.017607917 0.001140911 -0.008611244 4 17 -0.012197915 -0.000440450 0.002336931 5 17 -0.000321759 -0.004681267 -0.002176839 6 1 0.000794135 -0.001944932 -0.000955242 7 1 0.001203503 -0.002076280 -0.001287422 ------------------------------------------------------------------- Cartesian Forces: Max 0.035618537 RMS 0.009954640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019524371 RMS 0.005827654 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.21D-02 DEPred=-9.97D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 5.0454D-01 5.8655D-01 Trust test= 1.22D+00 RLast= 1.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00238 0.07194 0.07522 0.15879 Eigenvalues --- 0.16200 0.22138 0.22614 0.25001 0.28375 Eigenvalues --- 0.29067 0.31065 0.34799 0.34856 0.68139 RFO step: Lambda=-1.82611468D-03 EMin= 2.36110141D-03 Quartic linear search produced a step of 0.19193. Iteration 1 RMS(Cart)= 0.06005063 RMS(Int)= 0.00597521 Iteration 2 RMS(Cart)= 0.00539544 RMS(Int)= 0.00352039 Iteration 3 RMS(Cart)= 0.00001281 RMS(Int)= 0.00352038 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00352038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86025 0.00164 -0.00958 0.01621 0.00663 2.86688 R2 3.37240 0.00514 0.00892 0.01203 0.02095 3.39334 R3 2.05713 -0.00124 -0.00051 -0.00376 -0.00428 2.05286 R4 2.05210 0.00047 -0.00148 0.00291 0.00144 2.05353 R5 2.26666 -0.01952 -0.02740 -0.01254 -0.03994 2.22673 R6 3.31448 0.01185 -0.00220 0.04966 0.04746 3.36194 A1 1.91458 -0.00011 0.00076 -0.00471 -0.00396 1.91062 A2 1.93899 0.00211 0.00544 0.00969 0.01498 1.95397 A3 1.87596 0.00152 -0.00666 0.02282 0.01599 1.89195 A4 1.89450 -0.00177 -0.00310 -0.01467 -0.01777 1.87673 A5 1.90762 -0.00174 -0.00058 -0.01668 -0.01727 1.89034 A6 1.93207 -0.00005 0.00411 0.00329 0.00710 1.93917 A7 2.13735 0.00654 0.00824 0.02308 0.02219 2.15953 A8 2.03536 -0.00945 -0.01133 -0.03206 -0.05259 1.98277 A9 2.11043 0.00292 0.00308 0.01138 0.00501 2.11544 D1 1.58328 0.00072 0.00240 0.10737 0.10911 1.69239 D2 -1.54749 0.00008 0.00447 -0.14546 -0.14032 -1.68781 D3 -2.60525 -0.00021 0.00245 0.09218 0.09384 -2.51141 D4 0.54717 -0.00085 0.00452 -0.16066 -0.15559 0.39158 D5 -0.48909 0.00198 0.00662 0.11673 0.12280 -0.36629 D6 2.66333 0.00134 0.00870 -0.13611 -0.12663 2.53670 Item Value Threshold Converged? Maximum Force 0.019524 0.000450 NO RMS Force 0.005828 0.000300 NO Maximum Displacement 0.148894 0.001800 NO RMS Displacement 0.061477 0.001200 NO Predicted change in Energy=-1.369099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005742 -0.001220 0.036048 2 6 0 0.069568 -0.067762 1.549801 3 8 0 1.071070 0.043317 2.160639 4 17 0 -1.515534 0.056031 2.348047 5 17 0 -0.002504 -1.665930 -0.637148 6 1 0 -0.914225 0.487575 -0.304302 7 1 0 0.877346 0.516307 -0.328918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517085 0.000000 3 O 2.382308 1.178332 0.000000 4 Cl 2.761899 1.779064 2.593415 0.000000 5 Cl 1.795679 2.709628 3.449884 3.763748 0.000000 6 H 1.086324 2.171162 3.196043 2.753681 2.362119 7 H 1.086683 2.126788 2.541484 3.619926 2.373037 6 7 6 H 0.000000 7 H 1.791970 0.000000 Stoichiometry C2H2Cl2O Framework group C1[X(C2H2Cl2O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686656 0.211860 0.834533 2 6 0 0.548383 0.562957 0.026474 3 8 0 0.825061 1.660106 -0.302432 4 17 0 1.741981 -0.753531 -0.058679 5 17 0 -1.991881 -0.331287 -0.272644 6 1 0 -0.496677 -0.594769 1.536927 7 1 0 -1.025877 1.106930 1.348981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5947261 1.7859586 1.4863134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 260 primitive gaussians, 173 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 259.3184959803 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 163 RedAO= T EigKep= 1.39D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199229/Gau-1654778.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999885 -0.014823 -0.002932 0.001559 Ang= -1.74 deg. 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 canonical form, NReq=91966617. 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) = -1073.13951313 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002939235 -0.003674499 -0.000389935 2 6 0.001890573 0.024913779 -0.010070741 3 8 0.008404728 -0.009576217 0.007052418 4 17 -0.008591514 -0.006391544 0.003774228 5 17 -0.000040335 -0.003421972 -0.002100215 6 1 0.000416734 -0.000503188 0.001245373 7 1 0.000859048 -0.001346359 0.000488871 ------------------------------------------------------------------- Cartesian Forces: Max 0.024913779 RMS 0.007269847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009896834 RMS 0.004962500 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.17D-03 DEPred=-1.37D-03 R=-8.55D-01 Trust test=-8.55D-01 RLast= 3.23D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.02224 0.06899 0.07304 0.11262 Eigenvalues --- 0.16069 0.16573 0.22605 0.25278 0.27342 Eigenvalues --- 0.28785 0.29928 0.34782 0.34833 0.72589 RFO step: Lambda=-7.20565651D-03 EMin= 2.34117166D-03 Quartic linear search produced a step of -0.65590. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.09451266 RMS(Int)= 0.02032603 Iteration 2 RMS(Cart)= 0.02505939 RMS(Int)= 0.00529532 Iteration 3 RMS(Cart)= 0.00031402 RMS(Int)= 0.00528441 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00528441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86688 0.00045 -0.00435 0.01973 0.01538 2.88226 R2 3.39334 0.00396 -0.01374 0.05906 0.04532 3.43867 R3 2.05286 -0.00096 0.00280 -0.01231 -0.00951 2.04335 R4 2.05353 -0.00011 -0.00094 0.00402 0.00308 2.05661 R5 2.22673 0.00990 0.02619 -0.09567 -0.06947 2.15725 R6 3.36194 0.00890 -0.03113 0.13745 0.10632 3.46826 A1 1.91062 0.00181 0.00260 -0.00778 -0.00511 1.90551 A2 1.95397 -0.00141 -0.00982 0.03641 0.02604 1.98001 A3 1.89195 -0.00081 -0.01049 0.03955 0.02849 1.92044 A4 1.87673 -0.00016 0.01165 -0.04539 -0.03367 1.84306 A5 1.89034 -0.00077 0.01133 -0.04738 -0.03598 1.85436 A6 1.93917 0.00138 -0.00466 0.02055 0.01489 1.95406 A7 2.15953 0.00521 -0.01455 0.10011 0.07169 2.23122 A8 1.98277 -0.00097 0.03449 -0.10422 -0.08364 1.89913 A9 2.11544 -0.00120 -0.00329 0.04745 0.03015 2.14559 D1 1.69239 -0.00660 -0.07157 -0.07150 -0.14254 1.54985 D2 -1.68781 0.00716 0.09203 0.13207 0.22357 -1.46423 D3 -2.51141 -0.00649 -0.06155 -0.11038 -0.17180 -2.68321 D4 0.39158 0.00727 0.10205 0.09319 0.19431 0.58589 D5 -0.36629 -0.00623 -0.08055 -0.03300 -0.11261 -0.47890 D6 2.53670 0.00753 0.08306 0.17057 0.25350 2.79020 Item Value Threshold Converged? Maximum Force 0.009897 0.000450 NO RMS Force 0.004962 0.000300 NO Maximum Displacement 0.277775 0.001800 NO RMS Displacement 0.111046 0.001200 NO Predicted change in Energy=-4.698093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004177 0.049960 0.043338 2 6 0 0.126627 0.054816 1.563631 3 8 0 1.080677 0.018823 2.189471 4 17 0 -1.551231 -0.090961 2.292987 5 17 0 -0.080140 -1.670218 -0.544074 6 1 0 -0.897875 0.524871 -0.317153 7 1 0 0.897743 0.481027 -0.404032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525224 0.000000 3 O 2.401189 1.141570 0.000000 4 Cl 2.738627 1.835326 2.636230 0.000000 5 Cl 1.819663 2.731468 3.416522 3.564699 0.000000 6 H 1.081292 2.192694 3.233252 2.760246 2.353424 7 H 1.088310 2.155916 2.640711 3.687622 2.367218 6 7 6 H 0.000000 7 H 1.798253 0.000000 Stoichiometry C2H2Cl2O Framework group C1[X(C2H2Cl2O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681121 0.330061 0.873592 2 6 0 0.593974 0.681903 0.114217 3 8 0 0.850523 1.665129 -0.406006 4 17 0 1.626852 -0.827391 -0.039445 5 17 0 -1.898278 -0.360494 -0.289523 6 1 0 -0.536327 -0.430429 1.628497 7 1 0 -1.130734 1.231655 1.285170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0263980 1.9388043 1.5649409 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 260 primitive gaussians, 173 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 260.4301431519 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 163 RedAO= T EigKep= 1.46D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/199229/Gau-1654778.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999883 0.011255 0.001349 0.010238 Ang= 1.75 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999634 0.025272 0.004247 0.008644 Ang= 3.10 deg. Keep R1 ints in memory in canonical form, NReq=91966617. 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) = -1073.13852138 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006109154 -0.002645588 -0.004443144 2 6 -0.064567418 -0.011910678 -0.046604075 3 8 0.057401990 0.004147072 0.038916144 4 17 0.001428511 0.002981554 0.004482706 5 17 0.000806400 0.003716366 0.003444912 6 1 -0.000827082 0.003124285 0.002479455 7 1 -0.000351555 0.000586989 0.001724004 ------------------------------------------------------------------- Cartesian Forces: Max 0.064567418 RMS 0.023351209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069177003 RMS 0.015605962 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.10469850 RMS(Int)= 0.01409543 Iteration 2 RMS(Cart)= 0.01523857 RMS(Int)= 0.00011686 Iteration 3 RMS(Cart)= 0.00011738 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 1 4 3 2 DE= 1.17D-03 DEPred=-4.70D-03 R=-2.49D-01 Trust test=-2.49D-01 RLast= 3.23D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65590. Iteration 1 RMS(Cart)= 0.04216034 RMS(Int)= 0.00632315 Iteration 2 RMS(Cart)= 0.00234415 RMS(Int)= 0.00594497 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00594497 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00594497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86688 0.00045 -0.00435 0.00000 0.01103 2.87791 R2 3.39334 0.00396 -0.01374 0.00000 0.03158 3.42493 R3 2.05286 -0.00096 0.00280 0.00000 -0.00670 2.04615 R4 2.05353 -0.00011 -0.00094 0.00000 0.00213 2.05567 R5 2.22673 0.00990 0.02619 0.00000 -0.04328 2.18345 R6 3.36194 0.00890 -0.03113 0.00000 0.07519 3.43713 A1 1.91062 0.00181 0.00260 0.00000 -0.00258 1.90804 A2 1.95397 -0.00141 -0.00982 0.00000 0.01670 1.97067 A3 1.89195 -0.00081 -0.01049 0.00000 0.01851 1.91046 A4 1.87673 -0.00016 0.01165 0.00000 -0.02208 1.85465 A5 1.89034 -0.00077 0.01133 0.00000 -0.02471 1.86563 A6 1.93917 0.00138 -0.00466 0.00000 0.01116 1.95033 A7 2.15953 0.00521 -0.01455 0.00000 0.04189 2.20143 A8 1.98277 -0.00097 0.03449 0.00000 -0.06461 1.91816 A9 2.11544 -0.00120 -0.00329 0.00000 0.01081 2.12624 D1 1.69239 -0.00660 -0.07157 0.00000 -0.21275 1.47964 D2 -1.68781 0.00716 0.09203 0.00000 0.31424 -1.37356 D3 -2.51141 -0.00649 -0.06155 0.00000 -0.23161 -2.74302 D4 0.39158 0.00727 0.10205 0.00000 0.29539 0.68697 D5 -0.36629 -0.00623 -0.08055 0.00000 -0.19218 -0.55847 D6 2.53670 0.00753 0.08306 0.00000 0.33481 2.87152 Item Value Threshold Converged? Maximum Force 0.069177 0.000450 NO RMS Force 0.015606 0.000300 NO Maximum Displacement 0.101253 0.001800 NO RMS Displacement 0.041447 0.001200 NO Predicted change in Energy=-2.932999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004475 0.056820 0.037601 2 6 0 0.107555 0.104356 1.556288 3 8 0 1.077019 0.003944 2.176834 4 17 0 -1.535122 -0.144542 2.296479 5 17 0 -0.100176 -1.670022 -0.502616 6 1 0 -0.883971 0.547097 -0.340150 7 1 0 0.910198 0.470667 -0.400269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522923 0.000000 3 O 2.393630 1.155431 0.000000 4 Cl 2.741065 1.818852 2.619093 0.000000 5 Cl 1.812393 2.725922 3.371557 3.495867 0.000000 6 H 1.082776 2.185319 3.236619 2.802529 2.357190 7 H 1.087812 2.146284 2.624332 3.691954 2.369363 6 7 6 H 0.000000 7 H 1.796803 0.000000 Stoichiometry C2H2Cl2O Framework group C1[X(C2H2Cl2O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694607 0.371202 0.877527 2 6 0 0.610123 0.687476 0.158538 3 8 0 0.838251 1.642502 -0.450481 4 17 0 1.596219 -0.829112 -0.030656 5 17 0 -1.859780 -0.373333 -0.294142 6 1 0 -0.570963 -0.345909 1.679318 7 1 0 -1.147605 1.295379 1.229698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9918985 1.9952575 1.6074705 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 260 primitive gaussians, 173 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 261.8839044194 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 163 RedAO= T EigKep= 1.51D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/199229/Gau-1654778.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999680 0.022705 0.003448 0.010605 Ang= 2.90 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999937 0.010979 0.002078 0.000374 Ang= 1.28 deg. Keep R1 ints in memory in canonical form, NReq=91966617. 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) = -1073.13757219 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003150022 0.005706748 -0.003928874 2 6 -0.038897548 -0.028382360 -0.031006737 3 8 0.037880779 0.010098355 0.025823050 4 17 -0.002222863 0.007131642 0.004559385 5 17 0.000832303 0.003247433 0.002890528 6 1 -0.000444529 0.002097123 0.001053990 7 1 -0.000298164 0.000101058 0.000608659 ------------------------------------------------------------------- Cartesian Forces: Max 0.038897548 RMS 0.016394018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044775046 RMS 0.011095409 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 5 2 ITU= 0 -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67971. Iteration 1 RMS(Cart)= 0.07059609 RMS(Int)= 0.00539631 Iteration 2 RMS(Cart)= 0.00589841 RMS(Int)= 0.00096413 Iteration 3 RMS(Cart)= 0.00001511 RMS(Int)= 0.00096406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87791 -0.00119 -0.01201 0.00000 -0.01201 2.86590 R2 3.42493 -0.00400 -0.03571 0.00000 -0.03571 3.38922 R3 2.04615 0.00095 0.00746 0.00000 0.00746 2.05361 R4 2.05567 -0.00045 -0.00243 0.00000 -0.00243 2.05324 R5 2.18345 0.04478 0.05656 0.00000 0.05656 2.24001 R6 3.43713 0.00289 -0.08337 0.00000 -0.08337 3.35376 A1 1.90804 -0.00384 0.00444 0.00000 0.00443 1.91247 A2 1.97067 -0.00135 -0.02153 0.00000 -0.02135 1.94933 A3 1.91046 0.00008 -0.02345 0.00000 -0.02326 1.88721 A4 1.85465 0.00316 0.02709 0.00000 0.02707 1.88172 A5 1.86563 0.00148 0.02854 0.00000 0.02852 1.89415 A6 1.95033 0.00056 -0.01242 0.00000 -0.01204 1.93829 A7 2.20143 0.00125 -0.04356 0.00000 -0.04103 2.16039 A8 1.91816 0.00845 0.07966 0.00000 0.08219 2.00035 A9 2.12624 -0.00503 -0.01075 0.00000 -0.00822 2.11803 D1 1.47964 0.00825 0.07044 0.00000 0.07037 1.55001 D2 -1.37356 -0.00860 -0.11822 0.00000 -0.11815 -1.49171 D3 -2.74302 0.00881 0.09364 0.00000 0.09373 -2.64929 D4 0.68697 -0.00804 -0.09502 0.00000 -0.09479 0.59218 D5 -0.55847 0.00862 0.04716 0.00000 0.04693 -0.51154 D6 2.87152 -0.00823 -0.14151 0.00000 -0.14159 2.72993 Item Value Threshold Converged? Maximum Force 0.044775 0.000450 NO RMS Force 0.011095 0.000300 NO Maximum Displacement 0.162881 0.001800 NO RMS Displacement 0.068056 0.001200 NO Predicted change in Energy=-9.765361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001285 0.024750 0.026871 2 6 0 0.062347 0.038424 1.542044 3 8 0 1.073751 0.009183 2.159531 4 17 0 -1.515370 -0.058349 2.348969 5 17 0 -0.051071 -1.670239 -0.557227 6 1 0 -0.889825 0.529871 -0.342347 7 1 0 0.901430 0.494679 -0.353675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516570 0.000000 3 O 2.388343 1.185362 0.000000 4 Cl 2.773356 1.774735 2.596920 0.000000 5 Cl 1.793498 2.709120 3.386216 3.631575 0.000000 6 H 1.086726 2.167736 3.222754 2.824976 2.364353 7 H 1.086528 2.122729 2.565464 3.667567 2.373933 6 7 6 H 0.000000 7 H 1.791637 0.000000 Stoichiometry C2H2Cl2O Framework group C1[X(C2H2Cl2O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709934 0.295213 0.862532 2 6 0 0.578807 0.604341 0.125258 3 8 0 0.807466 1.644826 -0.394539 4 17 0 1.681644 -0.775562 -0.045927 5 17 0 -1.918106 -0.361790 -0.288686 6 1 0 -0.558147 -0.444958 1.643608 7 1 0 -1.094955 1.224016 1.274388 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3301178 1.8829448 1.5522418 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 260 primitive gaussians, 173 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 260.8934347693 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 163 RedAO= T EigKep= 1.41D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/199229/Gau-1654778.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999973 0.006807 0.001027 0.002418 Ang= 0.84 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999837 -0.015904 -0.002435 -0.008199 Ang= -2.07 deg. Keep R1 ints in memory in canonical form, NReq=91966617. 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) = -1073.14152165 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003973150 0.008718906 0.001047887 2 6 0.012950665 -0.011836882 -0.002275623 3 8 -0.002101848 0.005373043 0.000297060 4 17 -0.007827210 0.001882786 0.002112002 5 17 -0.000136750 -0.002057455 -0.000303565 6 1 0.000413939 -0.000679295 -0.000243929 7 1 0.000674353 -0.001401104 -0.000633833 ------------------------------------------------------------------- Cartesian Forces: Max 0.012950665 RMS 0.004958952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007815831 RMS 0.002792201 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 5 2 6 ITU= 0 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.05651 0.06973 0.07309 0.13189 Eigenvalues --- 0.16118 0.16669 0.22791 0.25515 0.26640 Eigenvalues --- 0.29330 0.29834 0.34795 0.34867 0.81524 RFO step: Lambda=-1.94935692D-03 EMin= 2.30791356D-03 Quartic linear search produced a step of -0.00194. Iteration 1 RMS(Cart)= 0.04842981 RMS(Int)= 0.00192147 Iteration 2 RMS(Cart)= 0.00198073 RMS(Int)= 0.00053413 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00053413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86590 0.00022 -0.00001 0.00266 0.00265 2.86855 R2 3.38922 0.00205 -0.00003 0.02048 0.02045 3.40967 R3 2.05361 -0.00057 0.00001 -0.00420 -0.00419 2.04942 R4 2.05324 0.00018 -0.00000 0.00061 0.00061 2.05385 R5 2.24001 -0.00177 0.00005 -0.00471 -0.00466 2.23535 R6 3.35376 0.00782 -0.00008 0.06037 0.06029 3.41406 A1 1.91247 -0.00160 0.00000 -0.00776 -0.00775 1.90472 A2 1.94933 0.00099 -0.00002 0.00614 0.00603 1.95536 A3 1.88721 0.00104 -0.00002 0.01064 0.01054 1.89774 A4 1.88172 -0.00012 0.00002 -0.00722 -0.00720 1.87452 A5 1.89415 -0.00053 0.00003 -0.01499 -0.01495 1.87920 A6 1.93829 0.00013 -0.00001 0.01218 0.01200 1.95029 A7 2.16039 0.00419 -0.00004 0.03683 0.03538 2.19577 A8 2.00035 -0.00453 0.00007 -0.03244 -0.03377 1.96657 A9 2.11803 0.00084 -0.00001 0.00422 0.00280 2.12083 D1 1.55001 0.00314 0.00006 0.12911 0.12918 1.67918 D2 -1.49171 -0.00250 -0.00011 0.03201 0.03190 -1.45981 D3 -2.64929 0.00257 0.00009 0.11888 0.11891 -2.53038 D4 0.59218 -0.00308 -0.00009 0.02178 0.02163 0.61380 D5 -0.51154 0.00407 0.00004 0.14531 0.14542 -0.36612 D6 2.72993 -0.00157 -0.00013 0.04821 0.04814 2.77807 Item Value Threshold Converged? Maximum Force 0.007816 0.000450 NO RMS Force 0.002792 0.000300 NO Maximum Displacement 0.133087 0.001800 NO RMS Displacement 0.048688 0.001200 NO Predicted change in Energy=-1.040155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003954 0.028669 0.028927 2 6 0 0.087523 0.018973 1.544565 3 8 0 1.081290 0.079609 2.183313 4 17 0 -1.534495 -0.102844 2.330801 5 17 0 -0.098144 -1.670777 -0.568593 6 1 0 -0.877481 0.550994 -0.326612 7 1 0 0.917331 0.463693 -0.368234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517971 0.000000 3 O 2.409279 1.182898 0.000000 4 Cl 2.771776 1.806641 2.626285 0.000000 5 Cl 1.804320 2.712040 3.468127 3.595553 0.000000 6 H 1.084508 2.171539 3.218495 2.814429 2.366894 7 H 1.086848 2.131937 2.585498 3.690149 2.372192 6 7 6 H 0.000000 7 H 1.797415 0.000000 Stoichiometry C2H2Cl2O Framework group C1[X(C2H2Cl2O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707082 0.362390 0.844454 2 6 0 0.580017 0.630603 0.085722 3 8 0 0.896405 1.663023 -0.397243 4 17 0 1.638591 -0.829000 -0.027984 5 17 0 -1.917377 -0.361105 -0.281296 6 1 0 -0.560947 -0.339429 1.658243 7 1 0 -1.108541 1.309070 1.196403 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1031093 1.9074210 1.5412515 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 260 primitive gaussians, 173 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 259.6958662146 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 163 RedAO= T EigKep= 1.38D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199229/Gau-1654778.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999867 0.011990 0.001984 0.010860 Ang= 1.87 deg. 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 canonical form, NReq=91966617. 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) = -1073.14253800 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001449770 -0.000352134 0.001470739 2 6 0.002312934 -0.000393207 0.000174472 3 8 -0.003807340 0.000471713 -0.002710720 4 17 0.000504374 -0.000159438 0.000013906 5 17 -0.000185982 0.000294557 0.000248051 6 1 -0.000309382 0.000520814 0.000618492 7 1 0.000035626 -0.000382305 0.000185061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807340 RMS 0.001260839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004638165 RMS 0.001231865 Search for a local minimum. Step number 7 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 5 2 6 7 DE= -1.02D-03 DEPred=-1.04D-03 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 2.1213D-01 7.5242D-01 Trust test= 9.77D-01 RLast= 2.51D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.05652 0.06945 0.07436 0.13600 Eigenvalues --- 0.16419 0.16955 0.22659 0.25745 0.26691 Eigenvalues --- 0.29380 0.30339 0.34808 0.34897 0.94544 RFO step: Lambda=-3.43456780D-04 EMin= 1.92472012D-03 Quartic linear search produced a step of 0.06550. Iteration 1 RMS(Cart)= 0.08576224 RMS(Int)= 0.00306483 Iteration 2 RMS(Cart)= 0.00327498 RMS(Int)= 0.00003840 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00003831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86855 -0.00257 0.00017 -0.01146 -0.01129 2.85726 R2 3.40967 -0.00035 0.00134 -0.00143 -0.00009 3.40958 R3 2.04942 0.00030 -0.00027 0.00109 0.00082 2.05024 R4 2.05385 -0.00019 0.00004 -0.00090 -0.00086 2.05298 R5 2.23535 -0.00464 -0.00030 -0.00343 -0.00374 2.23161 R6 3.41406 -0.00044 0.00395 -0.00290 0.00105 3.41511 A1 1.90472 -0.00011 -0.00051 -0.00051 -0.00103 1.90369 A2 1.95536 -0.00108 0.00040 -0.00886 -0.00848 1.94688 A3 1.89774 0.00009 0.00069 -0.00120 -0.00052 1.89723 A4 1.87452 0.00045 -0.00047 0.00371 0.00323 1.87775 A5 1.87920 0.00019 -0.00098 0.00325 0.00227 1.88147 A6 1.95029 0.00050 0.00079 0.00405 0.00481 1.95511 A7 2.19577 -0.00064 0.00232 -0.00309 -0.00087 2.19490 A8 1.96657 0.00071 -0.00221 0.00507 0.00276 1.96934 A9 2.12083 -0.00007 0.00018 -0.00198 -0.00189 2.11894 D1 1.67918 0.00055 0.00846 0.14346 0.15191 1.83110 D2 -1.45981 0.00033 0.00209 0.14227 0.14435 -1.31546 D3 -2.53038 0.00038 0.00779 0.14226 0.15004 -2.38034 D4 0.61380 0.00016 0.00142 0.14107 0.14248 0.75629 D5 -0.36612 0.00034 0.00952 0.14052 0.15006 -0.21606 D6 2.77807 0.00012 0.00315 0.13934 0.14250 2.92057 Item Value Threshold Converged? Maximum Force 0.004638 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.221553 0.001800 NO RMS Displacement 0.085702 0.001200 NO Predicted change in Energy=-1.888536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015096 0.030853 0.028862 2 6 0 0.087992 0.031665 1.539099 3 8 0 1.066684 0.181799 2.182677 4 17 0 -1.522647 -0.220085 2.319116 5 17 0 -0.189046 -1.665579 -0.550657 6 1 0 -0.833548 0.604028 -0.329428 7 1 0 0.955448 0.405638 -0.365503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511995 0.000000 3 O 2.401570 1.180919 0.000000 4 Cl 2.769997 1.807197 2.623882 0.000000 5 Cl 1.804271 2.706375 3.529982 3.479014 0.000000 6 H 1.084942 2.160608 3.178022 2.858111 2.369692 7 H 1.086393 2.125992 2.560409 3.706704 2.373623 6 7 6 H 0.000000 7 H 1.800324 0.000000 Stoichiometry C2H2Cl2O Framework group C1[X(C2H2Cl2O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712003 0.505674 0.793930 2 6 0 0.605105 0.646014 0.064780 3 8 0 1.020592 1.637017 -0.424970 4 17 0 1.542441 -0.897995 0.006477 5 17 0 -1.884162 -0.362610 -0.267917 6 1 0 -0.603448 -0.073627 1.704822 7 1 0 -1.110642 1.497640 0.987160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9184363 1.9983521 1.5691785 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 260 primitive gaussians, 173 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 260.9247383507 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 163 RedAO= T EigKep= 1.33D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199229/Gau-1654778.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999437 0.027726 0.004893 0.018267 Ang= 3.85 deg. 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 canonical form, NReq=91966617. 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) = -1073.14274155 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001032262 -0.001936251 0.000415688 2 6 -0.000788525 0.000245214 0.000998170 3 8 -0.000167221 0.000394072 -0.000390893 4 17 0.000476350 0.000223600 -0.000015619 5 17 0.000040880 0.000446292 -0.000814584 6 1 -0.000358419 0.000609837 -0.000036931 7 1 -0.000235329 0.000017237 -0.000155830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936251 RMS 0.000644573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002449632 RMS 0.000703060 Search for a local minimum. Step number 8 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 7 8 DE= -2.04D-04 DEPred=-1.89D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 3.5676D-01 1.0809D+00 Trust test= 1.08D+00 RLast= 3.60D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.05146 0.07230 0.07494 0.13699 Eigenvalues --- 0.16145 0.17039 0.25154 0.25344 0.26527 Eigenvalues --- 0.29849 0.32037 0.34864 0.35002 1.05709 RFO step: Lambda=-7.18261706D-05 EMin= 1.64882634D-03 Quartic linear search produced a step of 0.10931. Iteration 1 RMS(Cart)= 0.02784292 RMS(Int)= 0.00036147 Iteration 2 RMS(Cart)= 0.00038828 RMS(Int)= 0.00001774 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85726 0.00057 -0.00123 0.00095 -0.00028 2.85697 R2 3.40958 -0.00016 -0.00001 -0.00102 -0.00103 3.40855 R3 2.05024 0.00061 0.00009 0.00213 0.00222 2.05246 R4 2.05298 -0.00014 -0.00009 -0.00063 -0.00072 2.05226 R5 2.23161 -0.00030 -0.00041 0.00069 0.00029 2.23190 R6 3.41511 -0.00046 0.00011 -0.00366 -0.00354 3.41156 A1 1.90369 0.00245 -0.00011 0.01333 0.01321 1.91690 A2 1.94688 -0.00077 -0.00093 -0.00613 -0.00707 1.93981 A3 1.89723 -0.00003 -0.00006 -0.00151 -0.00159 1.89564 A4 1.87775 -0.00057 0.00035 0.00040 0.00076 1.87851 A5 1.88147 -0.00080 0.00025 -0.00133 -0.00109 1.88038 A6 1.95511 -0.00020 0.00053 -0.00401 -0.00352 1.95159 A7 2.19490 -0.00064 -0.00010 -0.00373 -0.00386 2.19104 A8 1.96934 0.00066 0.00030 0.00458 0.00485 1.97419 A9 2.11894 -0.00003 -0.00021 -0.00091 -0.00115 2.11779 D1 1.83110 0.00025 0.01661 0.03919 0.05581 1.88690 D2 -1.31546 -0.00015 0.01578 0.02524 0.04103 -1.27443 D3 -2.38034 0.00064 0.01640 0.04446 0.06085 -2.31949 D4 0.75629 0.00024 0.01558 0.03052 0.04607 0.80236 D5 -0.21606 -0.00015 0.01640 0.03417 0.05058 -0.16548 D6 2.92057 -0.00055 0.01558 0.02022 0.03581 2.95638 Item Value Threshold Converged? Maximum Force 0.002450 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.075334 0.001800 NO RMS Displacement 0.027840 0.001200 NO Predicted change in Energy=-4.083554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018651 0.024492 0.030005 2 6 0 0.086003 0.033031 1.540325 3 8 0 1.058756 0.221663 2.183051 4 17 0 -1.516161 -0.249940 2.322749 5 17 0 -0.215587 -1.662956 -0.562517 6 1 0 -0.817472 0.617970 -0.328220 7 1 0 0.965787 0.384057 -0.361227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511845 0.000000 3 O 2.399230 1.181070 0.000000 4 Cl 2.772659 1.805322 2.621473 0.000000 5 Cl 1.803726 2.718321 3.565653 3.465958 0.000000 6 H 1.086114 2.156358 3.159711 2.875600 2.370609 7 H 1.086009 2.124415 2.551150 3.710221 2.372008 6 7 6 H 0.000000 7 H 1.798838 0.000000 Stoichiometry C2H2Cl2O Framework group C1[X(C2H2Cl2O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711861 0.544411 0.766616 2 6 0 0.618142 0.644477 0.054749 3 8 0 1.069397 1.626279 -0.422075 4 17 0 1.519939 -0.918966 0.014796 5 17 0 -1.889141 -0.357334 -0.260172 6 1 0 -0.614387 0.006509 1.705128 7 1 0 -1.102044 1.547032 0.914686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8989747 2.0044902 1.5628413 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 260 primitive gaussians, 173 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 260.8496120373 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 163 RedAO= T EigKep= 1.31D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199229/Gau-1654778.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999953 0.006899 0.001207 0.006747 Ang= 1.11 deg. 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 canonical form, NReq=91966617. 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) = -1073.14279711 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221477 -0.001634296 -0.000095554 2 6 -0.000522897 0.000767541 0.000906092 3 8 0.000189882 -0.000011394 -0.000141048 4 17 0.000235665 -0.000035155 -0.000186543 5 17 -0.000012910 0.000588314 -0.000358592 6 1 -0.000085408 0.000187653 -0.000022272 7 1 -0.000025809 0.000137338 -0.000102083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634296 RMS 0.000493198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001417349 RMS 0.000407942 Search for a local minimum. Step number 9 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -5.56D-05 DEPred=-4.08D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 6.0000D-01 3.6452D-01 Trust test= 1.36D+00 RLast= 1.22D-01 DXMaxT set to 3.65D-01 ITU= 1 1 1 0 0 -1 -1 1 0 Eigenvalues --- 0.00134 0.05331 0.06992 0.07384 0.13572 Eigenvalues --- 0.15693 0.16857 0.21004 0.25358 0.26943 Eigenvalues --- 0.29901 0.31566 0.34783 0.35056 1.06641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-3.98444049D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01393 -1.01393 Iteration 1 RMS(Cart)= 0.02933157 RMS(Int)= 0.00037847 Iteration 2 RMS(Cart)= 0.00044075 RMS(Int)= 0.00003083 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85697 0.00058 -0.00029 0.00161 0.00132 2.85830 R2 3.40855 -0.00043 -0.00104 -0.00232 -0.00336 3.40519 R3 2.05246 0.00018 0.00225 -0.00068 0.00157 2.05403 R4 2.05226 0.00006 -0.00073 0.00066 -0.00008 2.05218 R5 2.23190 0.00008 0.00029 0.00042 0.00071 2.23261 R6 3.41156 -0.00028 -0.00359 -0.00071 -0.00430 3.40726 A1 1.91690 0.00142 0.01340 0.00075 0.01414 1.93104 A2 1.93981 -0.00037 -0.00717 0.00022 -0.00697 1.93284 A3 1.89564 -0.00007 -0.00161 -0.00015 -0.00181 1.89383 A4 1.87851 -0.00044 0.00077 -0.00185 -0.00105 1.87746 A5 1.88038 -0.00037 -0.00111 0.00176 0.00061 1.88099 A6 1.95159 -0.00013 -0.00357 -0.00066 -0.00430 1.94729 A7 2.19104 -0.00024 -0.00391 0.00054 -0.00341 2.18763 A8 1.97419 0.00000 0.00492 -0.00223 0.00266 1.97684 A9 2.11779 0.00024 -0.00117 0.00187 0.00066 2.11845 D1 1.88690 0.00003 0.05658 -0.00293 0.05368 1.94058 D2 -1.27443 0.00014 0.04161 0.00726 0.04889 -1.22553 D3 -2.31949 0.00017 0.06169 -0.00461 0.05705 -2.26245 D4 0.80236 0.00027 0.04671 0.00558 0.05226 0.85462 D5 -0.16548 -0.00029 0.05128 -0.00539 0.04590 -0.11958 D6 2.95638 -0.00018 0.03631 0.00480 0.04111 2.99749 Item Value Threshold Converged? Maximum Force 0.001417 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.075658 0.001800 NO RMS Displacement 0.029312 0.001200 NO Predicted change in Energy=-2.022823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022347 0.018121 0.031187 2 6 0 0.084163 0.037581 1.542344 3 8 0 1.050551 0.261700 2.183968 4 17 0 -1.508347 -0.283657 2.324448 5 17 0 -0.245241 -1.658634 -0.572055 6 1 0 -0.799904 0.631341 -0.328412 7 1 0 0.976409 0.361866 -0.357314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512546 0.000000 3 O 2.398124 1.181446 0.000000 4 Cl 2.773651 1.803044 2.620134 0.000000 5 Cl 1.801946 2.730629 3.600336 3.446118 0.000000 6 H 1.086944 2.152639 3.142112 2.894267 2.368755 7 H 1.085969 2.123668 2.544336 3.712487 2.370857 6 7 6 H 0.000000 7 H 1.796870 0.000000 Stoichiometry C2H2Cl2O Framework group C1[X(C2H2Cl2O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710801 0.584387 0.737182 2 6 0 0.634043 0.643576 0.047482 3 8 0 1.121207 1.614009 -0.418077 4 17 0 1.492146 -0.941991 0.022802 5 17 0 -1.891598 -0.350167 -0.252433 6 1 0 -0.627379 0.090285 1.701730 7 1 0 -1.091041 1.596541 0.838624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8749934 2.0159921 1.5589999 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 260 primitive gaussians, 173 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 260.8826577437 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 163 RedAO= T EigKep= 1.30D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199229/Gau-1654778.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999948 0.006788 0.001396 0.007520 Ang= 1.17 deg. 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 canonical form, NReq=91966617. 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) = -1073.14282039 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136329 -0.000692619 -0.000307963 2 6 0.000071028 0.000273392 0.000476712 3 8 -0.000017285 -0.000047922 -0.000126587 4 17 -0.000038655 -0.000018633 -0.000040655 5 17 0.000044429 0.000345601 -0.000005924 6 1 0.000038400 0.000038281 0.000024591 7 1 0.000038413 0.000101901 -0.000020174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692619 RMS 0.000224623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348202 RMS 0.000140921 Search for a local minimum. Step number 10 out of a maximum of 31 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 8 9 10 DE= -2.33D-05 DEPred=-2.02D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 6.1305D-01 3.7205D-01 Trust test= 1.15D+00 RLast= 1.24D-01 DXMaxT set to 3.72D-01 ITU= 1 1 1 1 0 0 -1 -1 1 0 Eigenvalues --- 0.00137 0.05167 0.06725 0.07277 0.13500 Eigenvalues --- 0.15275 0.16950 0.19709 0.25366 0.26949 Eigenvalues --- 0.30076 0.30940 0.34789 0.35158 1.06648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-2.69555332D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05148 -0.00115 -0.05034 Iteration 1 RMS(Cart)= 0.00317900 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85830 0.00031 0.00005 0.00100 0.00105 2.85935 R2 3.40519 -0.00033 -0.00023 -0.00140 -0.00162 3.40356 R3 2.05403 -0.00002 0.00019 -0.00004 0.00015 2.05418 R4 2.05218 0.00007 -0.00004 0.00023 0.00019 2.05237 R5 2.23261 -0.00009 0.00005 -0.00008 -0.00002 2.23259 R6 3.40726 0.00002 -0.00040 -0.00022 -0.00062 3.40664 A1 1.93104 0.00035 0.00139 0.00186 0.00326 1.93430 A2 1.93284 -0.00010 -0.00071 -0.00093 -0.00165 1.93120 A3 1.89383 -0.00006 -0.00017 -0.00057 -0.00075 1.89307 A4 1.87746 -0.00008 -0.00002 0.00015 0.00013 1.87760 A5 1.88099 -0.00006 -0.00002 0.00047 0.00044 1.88142 A6 1.94729 -0.00004 -0.00040 -0.00089 -0.00130 1.94599 A7 2.18763 -0.00007 -0.00037 -0.00048 -0.00085 2.18678 A8 1.97684 -0.00006 0.00038 -0.00007 0.00030 1.97715 A9 2.11845 0.00013 -0.00002 0.00056 0.00053 2.11898 D1 1.94058 -0.00001 0.00557 -0.00018 0.00539 1.94597 D2 -1.22553 0.00002 0.00458 0.00007 0.00465 -1.22088 D3 -2.26245 0.00005 0.00600 0.00060 0.00660 -2.25585 D4 0.85462 0.00008 0.00501 0.00085 0.00586 0.86048 D5 -0.11958 -0.00011 0.00491 -0.00149 0.00343 -0.11616 D6 2.99749 -0.00007 0.00392 -0.00123 0.00269 3.00018 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.008649 0.001800 NO RMS Displacement 0.003179 0.001200 NO Predicted change in Energy=-1.345398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022646 0.016385 0.031307 2 6 0 0.083818 0.038007 1.543017 3 8 0 1.049722 0.266277 2.183881 4 17 0 -1.507653 -0.286199 2.325252 5 17 0 -0.247918 -1.657946 -0.574767 6 1 0 -0.797915 0.632187 -0.327989 7 1 0 0.977278 0.359607 -0.356533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513102 0.000000 3 O 2.398105 1.181433 0.000000 4 Cl 2.774087 1.802715 2.620187 0.000000 5 Cl 1.801087 2.733370 3.605085 3.446554 0.000000 6 H 1.087026 2.152014 3.139609 2.896006 2.368144 7 H 1.086068 2.123673 2.543160 3.712670 2.370496 6 7 6 H 0.000000 7 H 1.796225 0.000000 Stoichiometry C2H2Cl2O Framework group C1[X(C2H2Cl2O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710980 0.587278 0.733192 2 6 0 0.636186 0.643178 0.046536 3 8 0 1.126491 1.613128 -0.416695 4 17 0 1.490519 -0.944070 0.023309 5 17 0 -1.893188 -0.349225 -0.251318 6 1 0 -0.628328 0.097722 1.700213 7 1 0 -1.089462 1.600541 0.831126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8754196 2.0148816 1.5571703 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 260 primitive gaussians, 173 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 260.8442118976 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 163 RedAO= T EigKep= 1.30D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199229/Gau-1654778.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000491 0.000096 0.000707 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=91966617. 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) = -1073.14282186 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094560 -0.000241822 -0.000174836 2 6 0.000130438 0.000100082 0.000115364 3 8 -0.000026689 -0.000035867 -0.000020696 4 17 -0.000054049 -0.000033050 -0.000013822 5 17 0.000014648 0.000165526 0.000074820 6 1 0.000012972 0.000009896 0.000006491 7 1 0.000017240 0.000035234 0.000012679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241822 RMS 0.000092628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181081 RMS 0.000054148 Search for a local minimum. Step number 11 out of a maximum of 31 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 8 9 10 11 DE= -1.47D-06 DEPred=-1.35D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 6.2571D-01 3.8953D-02 Trust test= 1.09D+00 RLast= 1.30D-02 DXMaxT set to 3.72D-01 ITU= 1 1 1 1 1 0 0 -1 -1 1 0 Eigenvalues --- 0.00128 0.05568 0.06203 0.07243 0.13696 Eigenvalues --- 0.15280 0.17212 0.19881 0.25315 0.27078 Eigenvalues --- 0.28087 0.31210 0.34786 0.34944 1.06584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-3.40331825D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11370 -0.00973 -0.17989 0.07592 Iteration 1 RMS(Cart)= 0.00127519 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85935 0.00008 0.00028 0.00015 0.00043 2.85977 R2 3.40356 -0.00018 -0.00046 -0.00039 -0.00085 3.40271 R3 2.05418 -0.00001 0.00001 0.00002 0.00003 2.05421 R4 2.05237 0.00002 0.00007 0.00001 0.00008 2.05245 R5 2.23259 -0.00004 0.00005 -0.00012 -0.00007 2.23252 R6 3.40664 0.00005 -0.00025 0.00037 0.00013 3.40676 A1 1.93430 -0.00002 0.00084 -0.00034 0.00050 1.93480 A2 1.93120 -0.00000 -0.00038 0.00000 -0.00037 1.93082 A3 1.89307 -0.00003 -0.00015 -0.00014 -0.00029 1.89278 A4 1.87760 0.00001 -0.00015 0.00029 0.00014 1.87773 A5 1.88142 0.00004 0.00020 0.00018 0.00038 1.88180 A6 1.94599 -0.00000 -0.00033 0.00000 -0.00032 1.94567 A7 2.18678 0.00005 -0.00016 0.00024 0.00008 2.18686 A8 1.97715 -0.00009 -0.00006 -0.00025 -0.00030 1.97685 A9 2.11898 0.00004 0.00022 0.00001 0.00023 2.11921 D1 1.94597 -0.00001 0.00196 -0.00003 0.00193 1.94790 D2 -1.22088 0.00003 0.00250 -0.00008 0.00242 -1.21847 D3 -2.25585 -0.00001 0.00206 0.00011 0.00218 -2.25368 D4 0.86048 0.00003 0.00260 0.00006 0.00267 0.86314 D5 -0.11616 -0.00003 0.00132 0.00003 0.00135 -0.11481 D6 3.00018 0.00001 0.00186 -0.00002 0.00184 3.00201 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003160 0.001800 NO RMS Displacement 0.001275 0.001200 NO Predicted change in Energy=-1.688321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022765 0.016050 0.031222 2 6 0 0.083892 0.038381 1.543149 3 8 0 1.049482 0.267833 2.183997 4 17 0 -1.507407 -0.287872 2.325036 5 17 0 -0.249305 -1.657604 -0.574715 6 1 0 -0.797137 0.632766 -0.328057 7 1 0 0.977687 0.358764 -0.356465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513327 0.000000 3 O 2.398329 1.181397 0.000000 4 Cl 2.774054 1.802781 2.620378 0.000000 5 Cl 1.800638 2.733630 3.606195 3.444930 0.000000 6 H 1.087042 2.151957 3.139044 2.896715 2.367858 7 H 1.086108 2.123688 2.543103 3.712719 2.370418 6 7 6 H 0.000000 7 H 1.796075 0.000000 Stoichiometry C2H2Cl2O Framework group C1[X(C2H2Cl2O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711104 0.588896 0.731978 2 6 0 0.636921 0.643377 0.046398 3 8 0 1.128667 1.612702 -0.416519 4 17 0 1.488945 -0.945194 0.023649 5 17 0 -1.892840 -0.348870 -0.251075 6 1 0 -0.628988 0.101259 1.700031 7 1 0 -1.089035 1.602583 0.828096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8733768 2.0160992 1.5573710 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 260 primitive gaussians, 173 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 260.8594802647 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 163 RedAO= T EigKep= 1.30D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199229/Gau-1654778.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000263 0.000084 0.000337 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=91966617. 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) = -1073.14282205 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033048 -0.000066868 -0.000058719 2 6 0.000067883 0.000002675 -0.000006782 3 8 -0.000022890 -0.000006285 -0.000000190 4 17 -0.000031251 -0.000004987 0.000013915 5 17 0.000011352 0.000053591 0.000036218 6 1 0.000004450 0.000010487 0.000007442 7 1 0.000003504 0.000011386 0.000008115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067883 RMS 0.000030966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063538 RMS 0.000020225 Search for a local minimum. Step number 12 out of a maximum of 31 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 8 9 10 11 12 DE= -1.88D-07 DEPred=-1.69D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.33D-03 DXMaxT set to 3.72D-01 ITU= 0 1 1 1 1 1 0 0 -1 -1 1 0 Eigenvalues --- 0.00150 0.05322 0.05803 0.07363 0.13374 Eigenvalues --- 0.14733 0.16458 0.20136 0.23441 0.25620 Eigenvalues --- 0.27458 0.31291 0.34783 0.34994 1.06433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-5.47711722D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.26059 -0.16811 -0.13264 0.04016 0.00000 Iteration 1 RMS(Cart)= 0.00060299 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85977 0.00001 0.00015 -0.00005 0.00010 2.85987 R2 3.40271 -0.00006 -0.00024 -0.00008 -0.00031 3.40240 R3 2.05421 -0.00000 -0.00004 0.00002 -0.00002 2.05419 R4 2.05245 0.00000 0.00004 -0.00001 0.00003 2.05248 R5 2.23252 -0.00002 -0.00005 -0.00001 -0.00006 2.23246 R6 3.40676 0.00003 0.00015 0.00011 0.00026 3.40702 A1 1.93480 -0.00003 -0.00014 -0.00010 -0.00023 1.93457 A2 1.93082 -0.00000 0.00003 -0.00003 0.00000 1.93082 A3 1.89278 -0.00001 -0.00007 -0.00002 -0.00009 1.89269 A4 1.87773 0.00002 0.00009 0.00011 0.00020 1.87793 A5 1.88180 0.00002 0.00011 0.00004 0.00015 1.88196 A6 1.94567 0.00000 -0.00003 0.00001 -0.00002 1.94565 A7 2.18686 0.00002 0.00008 0.00009 0.00017 2.18703 A8 1.97685 -0.00001 -0.00016 -0.00000 -0.00016 1.97669 A9 2.11921 -0.00001 0.00008 -0.00009 -0.00000 2.11920 D1 1.94790 -0.00000 -0.00116 0.00003 -0.00113 1.94677 D2 -1.21847 -0.00000 -0.00090 -0.00007 -0.00098 -1.21944 D3 -2.25368 0.00000 -0.00111 0.00008 -0.00104 -2.25471 D4 0.86314 0.00000 -0.00086 -0.00002 -0.00088 0.86226 D5 -0.11481 -0.00000 -0.00118 0.00005 -0.00112 -0.11593 D6 3.00201 -0.00000 -0.00092 -0.00005 -0.00097 3.00104 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001514 0.001800 YES RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-2.712789D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5133 -DE/DX = 0.0 ! ! R2 R(1,5) 1.8006 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1814 -DE/DX = 0.0 ! ! R6 R(2,4) 1.8028 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.856 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.628 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.4484 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.5861 -DE/DX = 0.0 ! ! A5 A(5,1,7) 107.8194 -DE/DX = 0.0 ! ! A6 A(6,1,7) 111.4786 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.2979 -DE/DX = 0.0 ! ! A8 A(1,2,4) 113.2651 -DE/DX = 0.0 ! ! A9 A(3,2,4) 121.4216 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 111.6064 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -69.8129 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -129.1261 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 49.4546 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -6.5779 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 172.0027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022765 0.016050 0.031222 2 6 0 0.083892 0.038381 1.543149 3 8 0 1.049482 0.267833 2.183997 4 17 0 -1.507407 -0.287872 2.325036 5 17 0 -0.249305 -1.657604 -0.574715 6 1 0 -0.797137 0.632766 -0.328057 7 1 0 0.977687 0.358764 -0.356465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513327 0.000000 3 O 2.398329 1.181397 0.000000 4 Cl 2.774054 1.802781 2.620378 0.000000 5 Cl 1.800638 2.733630 3.606195 3.444930 0.000000 6 H 1.087042 2.151957 3.139044 2.896715 2.367858 7 H 1.086108 2.123688 2.543103 3.712719 2.370418 6 7 6 H 0.000000 7 H 1.796075 0.000000 Stoichiometry C2H2Cl2O Framework group C1[X(C2H2Cl2O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711104 0.588896 0.731978 2 6 0 0.636921 0.643377 0.046398 3 8 0 1.128667 1.612702 -0.416519 4 17 0 1.488945 -0.945194 0.023649 5 17 0 -1.892840 -0.348870 -0.251075 6 1 0 -0.628988 0.101259 1.700031 7 1 0 -1.089035 1.602583 0.828096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8733768 2.0160992 1.5573710 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.57542-101.57306 -19.18204 -10.34974 -10.27793 Alpha occ. eigenvalues -- -9.48912 -9.48749 -7.25437 -7.25133 -7.24372 Alpha occ. eigenvalues -- -7.24340 -7.24325 -7.24187 -1.12677 -0.90092 Alpha occ. eigenvalues -- -0.86162 -0.74827 -0.59148 -0.53030 -0.51153 Alpha occ. eigenvalues -- -0.49366 -0.46438 -0.43252 -0.35516 -0.34744 Alpha occ. eigenvalues -- -0.33876 -0.32917 -0.31571 Alpha virt. eigenvalues -- -0.08598 -0.02174 -0.00754 0.01187 0.02797 Alpha virt. eigenvalues -- 0.03937 0.04931 0.06456 0.06726 0.07691 Alpha virt. eigenvalues -- 0.08271 0.08671 0.10224 0.10956 0.11788 Alpha virt. eigenvalues -- 0.12098 0.12309 0.15058 0.17869 0.18805 Alpha virt. eigenvalues -- 0.21605 0.22064 0.23530 0.27663 0.28749 Alpha virt. eigenvalues -- 0.30408 0.34040 0.35147 0.37403 0.37583 Alpha virt. eigenvalues -- 0.39783 0.40502 0.41862 0.42112 0.44068 Alpha virt. eigenvalues -- 0.44495 0.45201 0.45698 0.46126 0.47235 Alpha virt. eigenvalues -- 0.49889 0.54015 0.55766 0.57479 0.61661 Alpha virt. eigenvalues -- 0.62311 0.65294 0.69338 0.70840 0.74348 Alpha virt. eigenvalues -- 0.74628 0.76951 0.80996 0.84243 0.86193 Alpha virt. eigenvalues -- 0.94415 1.01690 1.03622 1.07806 1.10705 Alpha virt. eigenvalues -- 1.10825 1.15531 1.17423 1.18999 1.21772 Alpha virt. eigenvalues -- 1.27104 1.37054 1.42216 1.55755 1.62431 Alpha virt. eigenvalues -- 1.66197 1.75639 1.80393 1.92548 1.99894 Alpha virt. eigenvalues -- 2.10477 2.17165 2.20791 2.23042 2.26772 Alpha virt. eigenvalues -- 2.30894 2.32570 2.33726 2.34165 2.35314 Alpha virt. eigenvalues -- 2.36839 2.39889 2.41440 2.43177 2.47803 Alpha virt. eigenvalues -- 2.48863 2.49042 2.52958 2.58589 2.63695 Alpha virt. eigenvalues -- 2.68468 2.72686 2.77877 2.84008 3.05010 Alpha virt. eigenvalues -- 3.13989 3.21572 3.27594 3.30932 3.32252 Alpha virt. eigenvalues -- 3.36493 3.39959 3.45601 3.49449 3.61301 Alpha virt. eigenvalues -- 3.72291 3.77573 4.17875 4.24500 5.01975 Alpha virt. eigenvalues -- 5.14992 5.93307 6.74048 6.77678 6.97411 Alpha virt. eigenvalues -- 7.13392 7.15825 9.72380 9.79483 23.78927 Alpha virt. eigenvalues -- 23.85853 25.83047 25.88913 25.93337 26.01052 Alpha virt. eigenvalues -- 26.79374 27.09473 49.92882 215.71481 215.78774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208640 0.343433 -0.082089 -0.080660 0.191982 0.397888 2 C 0.343433 4.988728 0.372298 0.256862 -0.066273 -0.025874 3 O -0.082089 0.372298 8.025929 -0.071590 0.009126 0.002461 4 Cl -0.080660 0.256862 -0.071590 16.807519 0.037645 -0.007847 5 Cl 0.191982 -0.066273 0.009126 0.037645 16.863068 -0.049906 6 H 0.397888 -0.025874 0.002461 -0.007847 -0.049906 0.536725 7 H 0.419128 -0.088692 0.011013 0.009931 -0.025565 -0.034497 7 1 C 0.419128 2 C -0.088692 3 O 0.011013 4 Cl 0.009931 5 Cl -0.025565 6 H -0.034497 7 H 0.531846 Mulliken charges: 1 1 C -0.398321 2 C 0.219518 3 O -0.267148 4 Cl 0.048139 5 Cl 0.039923 6 H 0.181051 7 H 0.176836 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040434 2 C 0.219518 3 O -0.267148 4 Cl 0.048139 5 Cl 0.039923 Electronic spatial extent (au): = 705.4445 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1269 Y= 0.1919 Z= 1.9272 Tot= 2.2407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7952 YY= -44.2804 ZZ= -40.7087 XY= -2.7279 XZ= 0.1007 YZ= 2.2950 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2004 YY= -0.6856 ZZ= 2.8860 XY= -2.7279 XZ= 0.1007 YZ= 2.2950 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7289 YYY= -4.4917 ZZZ= 1.3238 XYY= -3.7356 XXY= -3.4028 XXZ= -0.4107 XZZ= -1.3951 YZZ= 0.5519 YYZ= 1.9362 XYZ= -0.3292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -571.8201 YYYY= -245.3188 ZZZZ= -82.3208 XXXY= 1.1319 XXXZ= 7.7255 YYYX= -12.2691 YYYZ= 4.7129 ZZZX= -1.6119 ZZZY= -1.1612 XXYY= -130.7549 XXZZ= -107.6727 YYZZ= -54.6437 XXYZ= 5.9182 YYXZ= 1.7387 ZZXY= 1.7251 N-N= 2.608594802647D+02 E-N=-3.066847278101D+03 KE= 1.070403763156D+03 B after Tr= 0.282535 0.000656 0.063091 Rot= 0.999057 0.007495 0.025682 0.034184 Ang= 4.98 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 Cl,2,B3,1,A2,3,D1,0 Cl,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.51332688 B2=1.18139685 B3=1.80278111 B4=1.80063793 B5=1.087042 B6=1.08610847 A1=125.29788153 A2=113.26507786 A3=110.85598334 A4=110.62803209 A5=108.44842034 D1=178.58063843 D2=111.60642899 D3=-129.12607803 D4=-6.57790944 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H2Cl2O1\ESSELMAN\14-J an-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H2OCl2 chloroacetyl chlo ride\\0,1\C,0.0227650063,0.0160496405,0.031222191\C,0.0838919811,0.038 3811763,1.5431491183\O,1.0494822137,0.2678327055,2.1839970098\Cl,-1.50 74068516,-0.2878715352,2.3250358882\Cl,-0.2493047347,-1.6576036385,-0. 5747148671\H,-0.7971373909,0.6327656031,-0.3280573661\H,0.9776874553,0 .3587639904,-0.3564653074\\Version=ES64L-G16RevC.01\State=1-A\HF=-1073 .142822\RMSD=3.100e-09\RMSF=3.097e-05\Dipole=-0.1339627,0.4635053,-0.7 378299\Quadrupole=-0.65663,1.5503345,-0.8937045,-0.355653,-1.7349622,- 2.4180532\PG=C01 [X(C2H2Cl2O1)]\\@ The archive entry for this job was punched. HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 6 minutes 34.0 seconds. Elapsed time: 0 days 0 hours 6 minutes 34.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 07:25:10 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-1704971/199229/Gau-1654778.chk" ------------------------------ C2H2OCl2 chloroacetyl chloride ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0227650063,0.0160496405,0.031222191 C,0,0.0838919811,0.0383811763,1.5431491183 O,0,1.0494822137,0.2678327055,2.1839970098 Cl,0,-1.5074068516,-0.2878715352,2.3250358882 Cl,0,-0.2493047347,-1.6576036385,-0.5747148671 H,0,-0.7971373909,0.6327656031,-0.3280573661 H,0,0.9776874553,0.3587639904,-0.3564653074 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5133 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.8006 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1814 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.8028 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 110.856 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 110.628 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 108.4484 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 107.5861 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 107.8194 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 111.4786 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.2979 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 113.2651 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 121.4216 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 111.6064 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -69.8129 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -129.1261 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 49.4546 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) -6.5779 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) 172.0027 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 0.022765 0.016050 0.031222 2 6 0 0.083892 0.038381 1.543149 3 8 0 1.049482 0.267833 2.183997 4 17 0 -1.507407 -0.287872 2.325036 5 17 0 -0.249305 -1.657604 -0.574715 6 1 0 -0.797137 0.632766 -0.328057 7 1 0 0.977687 0.358764 -0.356465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513327 0.000000 3 O 2.398329 1.181397 0.000000 4 Cl 2.774054 1.802781 2.620378 0.000000 5 Cl 1.800638 2.733630 3.606195 3.444930 0.000000 6 H 1.087042 2.151957 3.139044 2.896715 2.367858 7 H 1.086108 2.123688 2.543103 3.712719 2.370418 6 7 6 H 0.000000 7 H 1.796075 0.000000 Stoichiometry C2H2Cl2O Framework group C1[X(C2H2Cl2O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711104 0.588896 0.731978 2 6 0 0.636921 0.643377 0.046398 3 8 0 1.128667 1.612702 -0.416519 4 17 0 1.488945 -0.945194 0.023649 5 17 0 -1.892840 -0.348870 -0.251075 6 1 0 -0.628988 0.101259 1.700031 7 1 0 -1.089035 1.602583 0.828096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8733768 2.0160992 1.5573710 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 260 primitive gaussians, 173 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 260.8594802647 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 163 RedAO= T EigKep= 1.30D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199229/Gau-1654778.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=91966617. 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) = -1073.14282205 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0026 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 163 NBasis= 163 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 163 NOA= 28 NOB= 28 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.27332928D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=91970013. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 1.58D-14 4.17D-09 XBig12= 6.21D+01 3.23D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.58D-14 4.17D-09 XBig12= 2.33D+01 9.01D-01. 21 vectors produced by pass 2 Test12= 1.58D-14 4.17D-09 XBig12= 8.91D-01 2.90D-01. 21 vectors produced by pass 3 Test12= 1.58D-14 4.17D-09 XBig12= 5.47D-03 2.17D-02. 21 vectors produced by pass 4 Test12= 1.58D-14 4.17D-09 XBig12= 1.74D-05 5.21D-04. 19 vectors produced by pass 5 Test12= 1.58D-14 4.17D-09 XBig12= 3.52D-08 2.77D-05. 10 vectors produced by pass 6 Test12= 1.58D-14 4.17D-09 XBig12= 4.75D-11 1.02D-06. 3 vectors produced by pass 7 Test12= 1.58D-14 4.17D-09 XBig12= 7.02D-14 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 137 with 24 vectors. Isotropic polarizability for W= 0.000000 53.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.57542-101.57306 -19.18204 -10.34974 -10.27793 Alpha occ. eigenvalues -- -9.48912 -9.48749 -7.25437 -7.25133 -7.24372 Alpha occ. eigenvalues -- -7.24340 -7.24325 -7.24187 -1.12677 -0.90092 Alpha occ. eigenvalues -- -0.86162 -0.74827 -0.59148 -0.53030 -0.51153 Alpha occ. eigenvalues -- -0.49366 -0.46438 -0.43252 -0.35516 -0.34744 Alpha occ. eigenvalues -- -0.33876 -0.32917 -0.31571 Alpha virt. eigenvalues -- -0.08598 -0.02174 -0.00754 0.01187 0.02797 Alpha virt. eigenvalues -- 0.03937 0.04931 0.06456 0.06726 0.07691 Alpha virt. eigenvalues -- 0.08271 0.08671 0.10224 0.10956 0.11788 Alpha virt. eigenvalues -- 0.12098 0.12309 0.15058 0.17869 0.18805 Alpha virt. eigenvalues -- 0.21605 0.22064 0.23530 0.27663 0.28749 Alpha virt. eigenvalues -- 0.30408 0.34040 0.35147 0.37403 0.37583 Alpha virt. eigenvalues -- 0.39783 0.40502 0.41862 0.42112 0.44068 Alpha virt. eigenvalues -- 0.44495 0.45201 0.45698 0.46126 0.47235 Alpha virt. eigenvalues -- 0.49889 0.54015 0.55766 0.57479 0.61661 Alpha virt. eigenvalues -- 0.62311 0.65294 0.69338 0.70840 0.74348 Alpha virt. eigenvalues -- 0.74628 0.76951 0.80996 0.84243 0.86193 Alpha virt. eigenvalues -- 0.94415 1.01690 1.03622 1.07806 1.10705 Alpha virt. eigenvalues -- 1.10825 1.15531 1.17423 1.18999 1.21772 Alpha virt. eigenvalues -- 1.27104 1.37054 1.42216 1.55755 1.62431 Alpha virt. eigenvalues -- 1.66197 1.75639 1.80393 1.92548 1.99894 Alpha virt. eigenvalues -- 2.10477 2.17165 2.20791 2.23042 2.26772 Alpha virt. eigenvalues -- 2.30894 2.32570 2.33726 2.34165 2.35314 Alpha virt. eigenvalues -- 2.36839 2.39889 2.41440 2.43177 2.47803 Alpha virt. eigenvalues -- 2.48863 2.49042 2.52958 2.58589 2.63695 Alpha virt. eigenvalues -- 2.68468 2.72686 2.77877 2.84008 3.05010 Alpha virt. eigenvalues -- 3.13989 3.21572 3.27594 3.30932 3.32252 Alpha virt. eigenvalues -- 3.36493 3.39959 3.45601 3.49449 3.61301 Alpha virt. eigenvalues -- 3.72291 3.77573 4.17875 4.24500 5.01975 Alpha virt. eigenvalues -- 5.14992 5.93307 6.74048 6.77678 6.97411 Alpha virt. eigenvalues -- 7.13392 7.15825 9.72380 9.79483 23.78927 Alpha virt. eigenvalues -- 23.85853 25.83047 25.88913 25.93337 26.01052 Alpha virt. eigenvalues -- 26.79374 27.09474 49.92882 215.71481 215.78774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208641 0.343433 -0.082089 -0.080660 0.191982 0.397888 2 C 0.343433 4.988728 0.372298 0.256862 -0.066273 -0.025874 3 O -0.082089 0.372298 8.025930 -0.071590 0.009126 0.002461 4 Cl -0.080660 0.256862 -0.071590 16.807519 0.037645 -0.007847 5 Cl 0.191982 -0.066273 0.009126 0.037645 16.863068 -0.049906 6 H 0.397888 -0.025874 0.002461 -0.007847 -0.049906 0.536725 7 H 0.419128 -0.088692 0.011013 0.009931 -0.025565 -0.034497 7 1 C 0.419128 2 C -0.088692 3 O 0.011013 4 Cl 0.009931 5 Cl -0.025565 6 H -0.034497 7 H 0.531846 Mulliken charges: 1 1 C -0.398322 2 C 0.219518 3 O -0.267148 4 Cl 0.048139 5 Cl 0.039924 6 H 0.181052 7 H 0.176836 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040434 2 C 0.219518 3 O -0.267148 4 Cl 0.048139 5 Cl 0.039924 APT charges: 1 1 C 0.192191 2 C 1.110357 3 O -0.677014 4 Cl -0.438236 5 Cl -0.224722 6 H 0.028323 7 H 0.009101 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.229615 2 C 1.110357 3 O -0.677014 4 Cl -0.438236 5 Cl -0.224722 Electronic spatial extent (au): = 705.4445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1269 Y= 0.1919 Z= 1.9272 Tot= 2.2407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7952 YY= -44.2804 ZZ= -40.7087 XY= -2.7278 XZ= 0.1007 YZ= 2.2950 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2004 YY= -0.6856 ZZ= 2.8860 XY= -2.7278 XZ= 0.1007 YZ= 2.2950 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7289 YYY= -4.4917 ZZZ= 1.3238 XYY= -3.7356 XXY= -3.4028 XXZ= -0.4108 XZZ= -1.3951 YZZ= 0.5519 YYZ= 1.9362 XYZ= -0.3292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -571.8200 YYYY= -245.3187 ZZZZ= -82.3208 XXXY= 1.1319 XXXZ= 7.7255 YYYX= -12.2691 YYYZ= 4.7129 ZZZX= -1.6119 ZZZY= -1.1612 XXYY= -130.7548 XXZZ= -107.6727 YYZZ= -54.6437 XXYZ= 5.9182 YYXZ= 1.7387 ZZXY= 1.7251 N-N= 2.608594802647D+02 E-N=-3.066847277338D+03 KE= 1.070403762193D+03 Exact polarizability: 60.525 -1.239 59.355 0.580 -0.013 42.081 Approx polarizability: 82.260 0.136 102.315 2.660 -1.563 66.009 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.3348 -2.6986 -0.0023 -0.0021 0.0017 1.9568 Low frequencies --- 50.1375 171.4576 352.0607 Diagonal vibrational polarizability: 12.6792175 22.4232966 22.9975451 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 -- 50.1356 171.4576 352.0607 Red. masses -- 6.2774 15.9045 3.3016 Frc consts -- 0.0093 0.2755 0.2411 IR Inten -- 3.2828 2.2306 3.5333 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.23 0.19 0.07 0.02 0.36 -0.15 0.21 0.01 2 6 -0.04 -0.10 0.01 -0.10 0.09 0.13 -0.08 -0.10 0.13 3 8 -0.25 -0.09 -0.19 -0.26 0.00 -0.23 -0.15 -0.11 0.04 4 17 0.17 0.01 0.07 -0.33 -0.04 -0.01 0.10 -0.04 -0.06 5 17 -0.07 0.17 -0.07 0.46 0.01 -0.08 0.05 0.03 0.00 6 1 0.10 -0.58 0.00 0.09 -0.19 0.25 -0.43 0.56 0.22 7 1 0.11 -0.24 0.55 -0.07 -0.05 0.52 -0.03 0.30 -0.46 4 5 6 A A A Frequencies -- 442.5908 557.1729 629.8603 Red. masses -- 15.6482 8.5179 5.3597 Frc consts -- 1.8060 1.5580 1.2528 IR Inten -- 10.1494 54.7078 86.9640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.23 -0.14 0.15 0.30 0.28 -0.02 -0.04 2 6 -0.01 -0.22 0.25 0.11 0.39 0.30 0.37 -0.10 0.27 3 8 0.37 -0.56 -0.12 0.17 0.10 -0.23 -0.17 0.06 -0.05 4 17 -0.08 0.39 -0.08 0.07 -0.14 -0.04 -0.07 0.04 -0.01 5 17 -0.04 -0.04 -0.04 -0.12 -0.09 -0.08 -0.08 -0.04 -0.04 6 1 -0.31 -0.08 0.22 -0.21 -0.09 0.18 -0.21 0.31 0.16 7 1 -0.09 -0.03 0.17 -0.44 0.03 0.44 0.41 0.07 -0.56 7 8 9 A A A Frequencies -- 767.2617 935.2774 1035.0720 Red. masses -- 6.4642 1.9218 2.9721 Frc consts -- 2.2421 0.9904 1.8761 IR Inten -- 21.0752 1.4872 147.8157 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.31 0.35 0.07 0.17 -0.15 -0.21 0.09 0.06 2 6 -0.11 -0.13 -0.27 -0.03 0.01 0.12 0.25 -0.18 -0.13 3 8 -0.02 0.00 0.10 -0.05 -0.07 0.02 -0.01 0.08 -0.01 4 17 0.01 0.01 0.02 0.00 -0.00 -0.01 -0.01 0.01 0.01 5 17 -0.08 -0.09 -0.10 -0.00 -0.02 0.01 0.01 -0.01 0.01 6 1 0.38 0.24 0.29 0.25 -0.49 -0.50 -0.58 -0.43 -0.18 7 1 0.33 0.34 0.22 0.11 0.12 0.59 0.08 0.17 0.48 10 11 12 A A A Frequencies -- 1201.9945 1283.9556 1464.5082 Red. masses -- 1.1929 1.2168 1.0936 Frc consts -- 1.0154 1.1818 1.3819 IR Inten -- 36.7093 7.7015 7.1595 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.12 -0.04 -0.01 0.05 -0.03 -0.07 2 6 -0.09 0.06 0.00 0.03 0.00 0.02 -0.01 0.00 -0.01 3 8 0.03 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 4 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 17 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 6 1 -0.65 -0.20 -0.04 0.58 0.30 0.12 -0.32 0.56 0.27 7 1 0.69 0.22 -0.06 0.67 0.25 0.19 -0.09 -0.13 0.69 13 14 15 A A A Frequencies -- 1860.0381 3098.6436 3169.6165 Red. masses -- 12.6834 1.0552 1.1121 Frc consts -- 25.8541 5.9695 6.5826 IR Inten -- 317.9066 4.5793 0.5513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.02 -0.02 -0.06 0.03 -0.08 0.04 2 6 0.39 0.60 -0.34 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 8 -0.24 -0.46 0.22 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 17 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 1 -0.16 0.01 0.04 0.05 -0.36 0.67 -0.04 0.29 -0.57 7 1 0.13 0.08 -0.05 -0.23 0.60 0.04 -0.28 0.71 0.06 ------------------- - 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 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 111.94827 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 370.326632 895.164877 1158.838323 X 0.999910 -0.007113 -0.011352 Y 0.007344 0.999765 0.020387 Z 0.011204 -0.020468 0.999728 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23389 0.09676 0.07474 Rotational constants (GHZ): 4.87338 2.01610 1.55737 Zero-point vibrational energy 101800.1 (Joules/Mol) 24.33080 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.13 246.69 506.54 636.79 801.65 (Kelvin) 906.23 1103.92 1345.66 1489.24 1729.40 1847.33 2107.10 2676.18 4458.26 4560.37 Zero-point correction= 0.038774 (Hartree/Particle) Thermal correction to Energy= 0.044209 Thermal correction to Enthalpy= 0.045153 Thermal correction to Gibbs Free Energy= 0.008017 Sum of electronic and zero-point Energies= -1073.104048 Sum of electronic and thermal Energies= -1073.098613 Sum of electronic and thermal Enthalpies= -1073.097669 Sum of electronic and thermal Free Energies= -1073.134805 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 27.742 16.823 78.159 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.054 Rotational 0.889 2.981 27.443 Vibrational 25.964 10.862 10.662 Vibration 1 0.595 1.978 4.812 Vibration 2 0.626 1.878 2.419 Vibration 3 0.729 1.571 1.157 Vibration 4 0.802 1.377 0.819 Vibration 5 0.913 1.124 0.530 Q Log10(Q) Ln(Q) Total Bot 0.205248D-03 -3.687721 -8.491292 Total V=0 0.140244D+15 14.146883 32.574403 Vib (Bot) 0.198700D-16 -16.701802 -38.457321 Vib (Bot) 1 0.412322D+01 0.615237 1.416635 Vib (Bot) 2 0.117481D+01 0.069966 0.161104 Vib (Bot) 3 0.523353D+00 -0.281205 -0.647499 Vib (Bot) 4 0.389782D+00 -0.409178 -0.942168 Vib (Bot) 5 0.279715D+00 -0.553284 -1.273983 Vib (V=0) 0.135770D+02 1.132802 2.608374 Vib (V=0) 1 0.465343D+01 0.667773 1.537604 Vib (V=0) 2 0.177678D+01 0.249634 0.574804 Vib (V=0) 3 0.122381D+01 0.087713 0.201968 Vib (V=0) 4 0.113398D+01 0.054605 0.125733 Vib (V=0) 5 0.107292D+01 0.030569 0.070387 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.465565D+08 7.667980 17.656176 Rotational 0.221871D+06 5.346101 12.309852 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033071 -0.000066920 -0.000058725 2 6 0.000067782 0.000002667 -0.000006722 3 8 -0.000022821 -0.000006271 -0.000000170 4 17 -0.000031222 -0.000004979 0.000013887 5 17 0.000011352 0.000053569 0.000036208 6 1 0.000004426 0.000010519 0.000007431 7 1 0.000003555 0.000011415 0.000008092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067782 RMS 0.000030956 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063515 RMS 0.000020215 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 --- 0.00130 0.05322 0.05531 0.07578 0.11285 Eigenvalues --- 0.12477 0.14182 0.18224 0.20936 0.22646 Eigenvalues --- 0.24897 0.29233 0.34691 0.35075 0.93898 Angle between quadratic step and forces= 75.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077823 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85977 0.00001 0.00000 0.00006 0.00006 2.85983 R2 3.40271 -0.00006 0.00000 -0.00037 -0.00037 3.40235 R3 2.05421 0.00000 0.00000 -0.00001 -0.00001 2.05420 R4 2.05245 0.00000 0.00000 0.00003 0.00003 2.05248 R5 2.23252 -0.00002 0.00000 -0.00007 -0.00007 2.23245 R6 3.40676 0.00003 0.00000 0.00037 0.00037 3.40714 A1 1.93480 -0.00003 0.00000 -0.00032 -0.00032 1.93449 A2 1.93082 -0.00000 0.00000 0.00000 0.00000 1.93083 A3 1.89278 -0.00001 0.00000 -0.00010 -0.00010 1.89269 A4 1.87773 0.00002 0.00000 0.00026 0.00026 1.87799 A5 1.88180 0.00002 0.00000 0.00018 0.00018 1.88198 A6 1.94567 0.00000 0.00000 -0.00003 -0.00003 1.94564 A7 2.18686 0.00002 0.00000 0.00024 0.00024 2.18710 A8 1.97685 -0.00001 0.00000 -0.00018 -0.00018 1.97667 A9 2.11921 -0.00001 0.00000 -0.00006 -0.00006 2.11915 D1 1.94790 -0.00000 0.00000 -0.00143 -0.00143 1.94647 D2 -1.21847 -0.00000 0.00000 -0.00129 -0.00129 -1.21975 D3 -2.25368 0.00000 0.00000 -0.00131 -0.00131 -2.25498 D4 0.86314 0.00000 0.00000 -0.00117 -0.00117 0.86198 D5 -0.11481 -0.00000 0.00000 -0.00140 -0.00140 -0.11621 D6 3.00201 -0.00000 0.00000 -0.00126 -0.00126 3.00075 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001945 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-3.747210D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5134 -DE/DX = 0.0 ! ! R2 R(1,5) 1.8004 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1814 -DE/DX = 0.0 ! ! R6 R(2,4) 1.803 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8379 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.6281 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.4429 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.6009 -DE/DX = 0.0 ! ! A5 A(5,1,7) 107.8296 -DE/DX = 0.0 ! ! A6 A(6,1,7) 111.4771 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.3117 -DE/DX = 0.0 ! ! A8 A(1,2,4) 113.2549 -DE/DX = 0.0 ! ! A9 A(3,2,4) 121.4181 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 111.5248 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -69.8866 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -129.2009 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 49.3877 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -6.6581 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 171.9305 -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 0.881575D+00 0.224074D+01 0.747431D+01 x -0.133964D+00 -0.340502D+00 -0.113579D+01 y 0.463504D+00 0.117811D+01 0.392975D+01 z -0.737830D+00 -0.187538D+01 -0.625558D+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 0.539870D+02 0.800005D+01 0.890126D+01 aniso 0.180438D+02 0.267382D+01 0.297502D+01 xx 0.574827D+02 0.851806D+01 0.947762D+01 yx 0.458872D+01 0.679977D+00 0.756577D+00 yy 0.481456D+02 0.713444D+01 0.793813D+01 zx -0.424184D+01 -0.628575D+00 -0.699384D+00 zy 0.659958D+01 0.977957D+00 0.108812D+01 zz 0.563328D+02 0.834767D+01 0.928803D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.03483214 -0.05865744 -0.03997190 6 -0.28343962 -1.60171785 -2.42659529 8 1.35315518 -2.68615046 -3.48946559 17 -3.50410037 -1.72402630 -3.53041417 17 -0.43639942 3.25253914 -0.66636686 1 -1.34122166 -0.62434954 1.37645104 1 1.95618694 -0.30213080 0.63948183 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.881575D+00 0.224074D+01 0.747431D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.881575D+00 0.224074D+01 0.747431D+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 0.539870D+02 0.800005D+01 0.890126D+01 aniso 0.180438D+02 0.267382D+01 0.297502D+01 xx 0.590184D+02 0.874562D+01 0.973081D+01 yx -0.729548D+00 -0.108108D+00 -0.120286D+00 yy 0.564669D+02 0.836754D+01 0.931014D+01 zx 0.463227D+01 0.686432D+00 0.763759D+00 zy 0.652650D+01 0.967127D+00 0.107607D+01 zz 0.464758D+02 0.688701D+01 0.766283D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H2Cl2O1\ESSELMAN\14-J an-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C2H2OCl2 chloroacetyl chloride\\0,1\C,0.0227650063,0.0 160496405,0.031222191\C,0.0838919811,0.0383811763,1.5431491183\O,1.049 4822137,0.2678327055,2.1839970098\Cl,-1.5074068516,-0.2878715352,2.325 0358882\Cl,-0.2493047347,-1.6576036385,-0.5747148671\H,-0.7971373909,0 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389,-0.00001135,-0.00005357,-0.00003621,-0.00000443,-0.00001052,-0.000 00743,-0.00000355,-0.00001141,-0.00000809\\\@ The archive entry for this job was punched. Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 3 minutes 29.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 30.2 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 07:28:40 2025.