Gaussian 09 GINC-KIMIK2075 CBGUSER 000012691 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 87.48450000000001 0 1 AuxInfo=1/0/N:3,5,4,1,2/CRV:2.2,3.3,5.1/rA:8ClO1CC3C2HHH/rB:;;s1s3;s2s4;s3;s3;s3;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31039.inp" -scrdir="/scratch/" chk=000012691.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012691 1 2 3 4 5 6 7 8 35 16 12 12 12 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 1 2 3 3 3 3 4 4 5 4 6 7 8 5 1.7197 1.1762 1.4866 1.0949 1.0949 1.0953 1.2977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 4 4 4 6 6 7 1 1 3 3 3 3 3 3 3 4 4 4 6 7 8 7 8 8 3 5 5 110.6879 110.6936 111.359 108.4375 107.7717 107.7663 117.1244 115.7756 127.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A10 A11 2 2 5 5 4 4 8 8 -1 -2 180.1305 estimate D2E/DX2|estimate D2E/DX2 179.9972 D1 D2 D3 D4 D5 D6 6 6 7 7 8 8 3 3 3 3 3 3 4 4 4 4 4 4 1 5 1 5 1 5 -60.1966 119.6894 60.0703 -120.0437 179.9354 -0.1786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 34 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4029 LenC2= 796 LenP2D= 3001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 3.52D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00942 0.00945 0.03447 0.07209 0.07425 0.07471 0.12544 0.16003 0.16039 0.16168 0.24332 0.26073 0.34016 0.34227 0.34251 0.35138 0.76127 1.09991 RFO step: Lambda=-8.17790449D-07. 1 2 3 0.00181520 0.00000316 0.00000000 0.00000258 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 3.47926 2.29178 2.84569 2.08863 2.08862 2.08762 2.51647 1.93230 1.93222 1.92935 1.89477 1.88691 1.88689 2.04731 2.01462 2.22126 3.13069 3.14101 -1.05081 2.08978 1.05143 -2.09117 -3.14132 -0.00073 -0.00006 -0.00040 -0.00008 0.00012 0.00012 0.00003 0.00056 0.00001 0.00003 0.00015 -0.00005 -0.00007 -0.00008 -0.00012 -0.00005 0.00017 -0.00001 0.00006 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00043 -0.00020 -0.00048 0.00034 0.00033 0.00022 0.00064 -0.00012 -0.00016 0.00058 -0.00007 -0.00013 -0.00012 -0.00046 -0.00113 0.00159 0.00065 -0.00043 0.00034 0.00004 0.00007 -0.00022 0.00020 -0.00010 -0.00029 -0.00024 -0.00008 0.00001 0.00003 -0.00015 0.00018 0.00015 0.00039 0.00054 -0.00050 -0.00030 -0.00032 -0.00025 0.00009 0.00016 -0.00046 0.00260 -0.00185 0.00187 -0.00213 0.00159 -0.00193 0.00179 0.00014 -0.00044 -0.00055 0.00035 0.00036 0.00008 0.00082 0.00003 0.00023 0.00112 -0.00057 -0.00042 -0.00044 -0.00071 -0.00104 0.00175 0.00019 0.00216 -0.00151 0.00191 -0.00206 0.00136 -0.00173 0.00169 3.47940 2.29134 2.84514 2.08898 2.08898 2.08769 2.51729 1.93233 1.93245 1.93048 1.89420 1.88648 1.88645 2.04659 2.01359 2.22300 3.13088 3.14317 -1.05232 2.09169 1.04937 -2.08980 3.14014 0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000558 0.000158 0.003825 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.116738e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 3 3 3 4 4 5 4 6 7 8 5 1.8411 1.2128 1.5059 1.1053 1.1053 1.1047 1.3317 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0006 A1 A2 A3 A4 A5 A6 A7 A8 A9 4 4 4 6 6 7 1 1 3 3 3 3 3 3 3 4 4 4 6 7 8 7 8 8 3 5 5 110.7128 110.7082 110.5437 108.5621 108.1118 108.111 117.3021 115.4293 127.2686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 A10 2 5 4 8 -1 179.3752 -DE/DX|=|0.0 D1 D2 D3 D4 D5 6 6 7 7 8 3 3 3 3 3 4 4 4 4 4 1 5 1 5 1 -60.2072 119.7355 60.2423 -119.815 180.0156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 87.48450000000001 AuxInfo=1/0/N:3,5,4,1,2/CRV:2.2,3.3,5.1/rA:8ClO1CC3C2HHH/rB:;;s1s3;s2s4;s3;s3;s3;/rC:;;;;;;;; 0.000000 3.573404 0.000000 2.738400 3.573990 0.000000 1.719728 2.473869 1.486646 0.000000 2.565616 1.176170 2.494310 1.297700 0.000000 2.982592 4.275368 1.094913 2.135192 3.197859 0.000000 2.981673 4.277980 1.094909 2.135260 3.199700 1.776504 0.000000 3.692235 3.511314 1.095270 2.143783 2.668381 1.769327 1.769263 0.000000 6.0677505 3.0859629 2.0722811 -9.20149 -7.02759 -7.01312 -7.01235 -1.05752 -0.84180 -0.71249 -0.64959 -0.47463 -0.44961 -0.44067 -0.42566 -0.38411 -0.37927 -0.36518 -0.31227 -0.28615 -0.19557 -0.10949 0.02096 0.03932 0.08822 0.11531 0.15790 0.16125 0.16305 0.22915 0.24033 0.25907 0.29700 0.30998 0.35929 0.38041 0.39048 0.42327 0.56881 0.59729 0.62438 0.67567 0.69680 0.73540 0.78758 0.80829 0.88495 0.91981 1.06029 1.06126 1.08754 1.20541 1.55855 5.86264 5.88008 5.89099 8.74580 22.28571 22.58353 22.66973 41.42853 217.64374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 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0.02448 0.04559 -0.00008 -0.00035 0.02163 0.17880 0.00027 -0.09161 -0.00006 0.00452 -0.00123 0.03047 1.01946 -0.51306 -0.80047 -0.05182 -1.59165 -0.00100 1.04279 -1.16220 -0.00174 -0.84379 0.77478 -0.32999 -0.00728 -0.05015 -0.20443 -0.77661 -0.58078 0.00015 0.08216 -0.00328 0.77239 0.26954 0.19168 -1.48018 -0.04819 1.07728 -2.19802 0.15450 0.43082 -0.00020 0.04267 0.03906 -0.01033 -0.08280 -0.10021 0.13740 0.03343 -0.00131 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 0.74382 1.22404 0.97415 1.01091 1.08839 0.93577 1.79704 1.78771 1.80388 0.22750 0.22795 0.22753 0.85409 0.73934 0.93532 0.82375 0.60872 0.97582 1.13256 0.85906 0.99532 0.81593 1.10388 1.00535 1.26816 0.17630 0.31923 0.40006 1.17420 0.81435 0.72979 0.68556 0.91210 0.87365 0.94996 0.19731 0.12206 0.21223 1.17402 0.81446 0.71931 0.48332 0.85810 0.82888 1.01234 0.07761 -0.06223 0.30926 1.17458 0.81384 0.80383 0.13280 0.95615 0.63961 0.91152 0.02360 0.16603 0.15958 0.51002 0.24150 0.51002 0.24147 0.51006 0.25753 -1.2677 -1.6030 0.0013 2.0436 -38.9216 -33.8425 -36.0862 1.5432 -0.0018 0.0005 -2.6382 2.4409 0.1973 1.5432 -0.0018 0.0005 23.4401 -22.6648 0.0010 11.7734 -9.0206 -0.0095 11.2066 -7.4928 -0.0036 -0.0005 -416.1002 -261.5191 -42.9196 25.6243 0.0278 19.5297 0.0090 0.0006 -0.0157 -105.6008 -70.3598 -53.3492 0.0052 -0.0017 10.3418 0 0 0 0 0 0 0 0 87.48450000000001 AuxInfo=1/0/N:3,5,4,1,2/CRV:2.2,3.3,5.1/rA:8ClO1CC3C2HHH/rB:;;s1s3;s2s4;s3;s3;s3;/rC:;;;;;;;; 0.000000 3.732384 0.000000 2.863721 3.653784 0.000000 1.841145 2.544380 1.505875 0.000000 2.696053 1.212760 2.543543 1.331658 0.000000 3.095044 4.362238 1.105254 2.160225 3.253580 0.000000 3.095262 4.362997 1.105251 2.160165 3.253929 1.794688 0.000000 3.824721 3.566343 1.104719 2.157690 2.700051 1.789171 1.789161 0.000000 5.6872282 2.8364997 1.9158680 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 63 63 63 63 63 MxSgAt= 8 MxSgA2= 8. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4029 LenC2= 793 LenP2D= 2971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 4.14D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 63 63 63 63 63 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -650.909336717791 -650.900811338728 0.008525379063 -650.965826631370 -0.065015292642 -650.962246101441 0.003580529929 -651.009990473114 -0.047744371673 -651.013158689750 -0.003168216636 -651.013384900228 -0.000226210478 -651.013393467203 -0.000008566976 -651.013477093331 -0.000083626127 -651.013477128219 -0.000000034889 -651.013477038650 0.000000089570 -651.013477141937 -0.000000103287 -651.013477142861 -0.000000000925 -651.013477142894 -0.000000000032 -651.013477142894 0.000000000000 -651.013477142896 -0.000000000003 -651.013477143 16 6.493303061958e+02 -1.930247992010e+03 4.346464695540e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081688. IVT= 31622 IEndB= 31622 NGot= 402653184 MDV= 400457323 LenX= 400457323 LenY= 400452786 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.98736869e-01 -6.30656211e-01 4.92273684e-04 1 2 3 4 5 6 7 8 17 8 6 6 6 1 1 1 -0.030096078 0.050538411 0.000013554 0.066823096 0.003439160 0.000009509 0.000605547 -0.008559513 -0.000014787 -0.013191310 -0.032600745 -0.000007109 -0.018105894 -0.007013195 -0.000010877 -0.004584852 -0.000352654 0.005728412 -0.004590257 -0.000333063 -0.005711480 0.003139747 -0.005118399 -0.000007223 0.066823096 0.020174590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.023621261652 -651.023698331576 -0.000077069923 -651.023696662988 0.000001668588 -651.023699731161 -0.000003068173 -651.023699963190 -0.000000232029 -651.023729972534 -0.000030009345 -651.023729992672 -0.000000020138 -651.023729953463 0.000000039210 -651.023730017577 -0.000000064114 -651.023730024082 -0.000000006505 -651.023730024222 -0.000000000140 -651.023730024222 0.000000000000 -651.023730024229 -0.000000000006 -651.023730024 13 6.488167039199e+02 -1.915679336742e+03 4.277088282770e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081688. IVT= 31622 IEndB= 31622 NGot= 402653184 MDV= 400457323 LenX= 400457323 LenY= 400452786 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721166 -18.848711 -10.035291 -9.982507 -9.928882 -9.199415 -7.026175 -7.011307 -7.010569 -1.039219 -0.810739 -0.713610 -0.646803 -0.472554 -0.444827 -0.433582 -0.415840 -0.381616 -0.377147 -0.362652 -0.302852 -0.285183 -0.203821 -0.130218 -0.002084 0.001934 0.071549 0.107618 0.149859 0.155319 0.156241 0.226735 0.236736 0.249168 0.298150 0.299858 0.350620 0.371575 0.387269 0.417009 0.562402 0.581872 0.626079 0.672767 0.697105 0.727184 0.776128 0.801100 0.812266 0.907285 1.049012 1.051057 1.070688 1.179802 1.551020 5.861785 5.878554 5.891745 8.695081 22.267601 22.567951 22.635683 41.418100 217.578264 137.017103 29.116977 15.951694 15.958891 15.957308 21.398972 20.479042 20.498257 20.499530 2.816473 2.349428 2.324556 1.620428 2.217466 2.020786 1.608597 1.331787 1.412960 1.639382 1.704024 2.136354 2.385165 1.963173 2.367162 2.511422 2.066653 1.694888 1.201700 0.992554 0.867145 1.086038 1.384944 1.281309 1.636109 1.196521 1.668850 2.191869 1.963212 1.563944 1.993299 2.196965 2.493540 3.090373 3.211621 3.118685 2.633363 3.106335 2.726591 4.121319 3.172731 2.535565 3.069451 2.942934 3.002995 4.969213 16.514962 16.528680 16.565408 34.794245 57.395882 57.401442 57.395347 105.846332 561.795856 6.488167039199D+02 PT124S 2017-04-21T08:44:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 Cl O C C C H H H 0.014268 -0.075854 -0.671203 -0.215073 0.218463 0.248471 0.248518 0.232411 0.00000 -9.19941 -7.02618 -7.01131 -7.01057 -1.03922 -0.81074 -0.71361 -0.64680 -0.47255 -0.44483 -0.43358 -0.41584 -0.38162 -0.37715 -0.36265 -0.30285 -0.28518 -0.20382 -0.13022 -0.00208 0.00193 0.07155 0.10762 0.14986 0.15532 0.15624 0.22673 0.23674 0.24917 0.29815 0.29986 0.35062 0.37157 0.38727 0.41701 0.56240 0.58187 0.62608 0.67277 0.69711 0.72718 0.77613 0.80110 0.81227 0.90728 1.04901 1.05106 1.07069 1.17980 1.55102 5.86179 5.87855 5.89175 8.69508 22.26760 22.56795 22.63568 41.41810 217.57826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72117 -18.84871 -10.03529 -9.98251 -9.92888 -9.19941 -7.02618 -7.01131 -7.01057 -1.03922 -0.81074 -0.71361 -0.64680 -0.47255 -0.44483 -0.43358 -0.41584 -0.38162 -0.37715 -0.36265 -0.30285 -0.28518 -0.20382 -0.13022 -0.00208 0.00193 0.07155 0.10762 0.14986 0.15532 0.15624 0.22673 0.23674 0.24917 0.29815 0.29986 0.35062 0.37157 0.38727 0.41701 0.56240 0.58187 0.62608 0.67277 0.69711 0.72718 0.77613 0.80110 0.81227 0.90728 1.04901 1.05106 1.07069 1.17980 1.55102 5.86179 5.87855 5.89175 8.69508 22.26760 22.56795 22.63568 41.41810 217.57826 0.39718 0.00000 0.00000 0.00000 0.00000 -0.11685 -0.00133 -0.00003 0.00000 0.00033 0.02581 0.02352 0.00545 -0.00879 0.00735 -0.00119 0.00000 0.00000 0.00133 0.00345 0.00000 -0.00006 0.00000 -0.00526 -0.00765 0.00014 -0.00475 -0.00061 -0.00286 0.00003 0.00181 -0.00001 -0.00539 -0.00601 -0.00003 -0.00335 -0.00403 0.00324 -0.00001 -0.01250 -0.00468 -0.00781 0.00940 0.00000 0.00628 -0.00002 0.01459 0.00271 0.00778 0.00637 -0.00038 0.01362 0.00546 0.01507 -0.00089 0.00000 -0.00182 0.00462 0.11074 -0.00061 -0.00020 0.00086 0.00007 -1.51560 0.67118 0.00000 0.00002 -0.00001 0.00002 -0.32929 -0.00377 -0.00007 0.00000 0.00099 0.07755 0.07081 0.01642 -0.02659 0.02227 -0.00355 0.00000 -0.00001 0.00406 0.01049 0.00000 -0.00017 0.00000 -0.01613 -0.02352 0.00043 -0.01435 -0.00210 -0.00893 0.00009 0.00549 -0.00003 -0.01550 -0.01832 -0.00009 -0.00980 -0.01174 0.00988 -0.00002 -0.03729 -0.01346 -0.02230 0.02722 0.00001 0.01774 -0.00005 0.04150 0.00733 0.02228 0.01798 -0.00109 0.03910 0.01597 0.04384 -0.00274 0.00000 -0.00690 0.01768 0.45579 -0.00207 -0.00068 0.00302 0.00014 1.83835 0.01160 0.00002 -0.00017 0.00003 -0.00015 0.53716 0.00642 0.00010 0.00000 -0.00221 -0.17293 -0.15927 -0.03704 0.06093 -0.05128 0.00778 0.00000 0.00002 -0.00965 -0.02471 0.00000 0.00035 0.00000 0.03908 0.05761 -0.00106 0.03283 0.00725 0.02321 -0.00020 -0.01260 0.00006 0.02812 0.04351 0.00018 0.01966 0.02288 -0.02358 0.00005 0.08122 0.02452 0.03898 -0.05137 -0.00001 -0.02891 0.00009 -0.07041 -0.00850 -0.03940 -0.02907 0.00196 -0.06997 -0.03152 -0.08430 0.00660 0.00000 0.03188 -0.08308 -2.62667 0.01588 0.00523 -0.02395 -0.00139 -1.37730 -0.00298 -0.00005 0.00041 -0.00009 0.00034 0.57290 0.00670 0.00020 0.00000 -0.00335 -0.26733 -0.24304 -0.05667 0.09063 -0.07517 0.01370 0.00000 0.00003 -0.01254 -0.03320 0.00000 0.00080 -0.00001 0.05065 0.07324 -0.00135 0.05529 -0.00240 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-0.05383 0.00000 0.04308 0.05352 -0.00105 0.06637 -0.01276 -0.05441 -0.00142 -0.15468 0.00012 0.09368 0.01241 0.00027 0.03561 -0.05328 -0.02382 0.00009 -0.05293 -0.11318 -0.20398 -0.00741 0.00016 -0.00093 -0.00017 0.15364 -0.06354 0.14976 0.50020 0.01068 -0.46013 1.11683 -0.66906 -0.10698 0.00000 0.00038 -0.01082 0.03433 0.02150 0.00776 -0.01209 -0.00398 0.00634 0.00000 -0.00043 0.00207 -0.00097 0.00352 0.00024 -0.00024 -0.00050 0.00000 0.01043 -0.00266 0.00520 0.03021 -0.04608 0.05490 0.03629 -0.00001 -0.00013 0.07965 -0.16599 0.00003 -0.08176 -0.00006 0.01187 0.11794 -0.00274 0.87814 -0.67436 -0.71195 -0.01422 -1.57669 0.00005 0.92534 -1.37172 0.00398 0.54204 0.57903 0.43756 -0.00141 -0.13792 -0.18005 -0.76865 -0.54257 -0.00003 0.02077 -0.00148 0.59720 0.33566 0.09284 -1.54293 -0.01770 0.80041 -2.25222 0.19043 0.34294 -0.00008 0.04140 0.03480 -0.01305 -0.08172 -0.09262 0.13533 0.02632 -0.00175 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 0.74385 1.22400 0.97459 1.01117 1.09106 0.93775 1.79658 1.78634 1.80384 0.22793 0.22864 0.22780 0.84307 0.71399 0.93160 0.84729 0.64937 0.98895 1.13264 0.85900 0.99968 0.83174 1.07484 1.00051 1.26761 0.18712 0.33070 0.41239 1.17423 0.81438 0.72932 0.70148 0.90812 0.85957 0.94770 0.19273 0.11793 0.21646 1.17423 0.81447 0.71752 0.53068 0.82602 0.78083 0.98954 0.04692 -0.03369 0.31158 1.17467 0.81391 0.80563 0.18966 0.93589 0.62289 0.89742 0.00884 0.16528 0.17242 0.50542 0.24528 0.50542 0.24527 0.50526 0.26264 Mulliken charges: 1 1 2 3 4 5 6 7 8 Cl O C C C H H H -0.027813 -0.096236 -0.661930 -0.158106 0.213387 0.249299 0.249307 0.232092 0.00000 -5.28884947e-01 -7.25603482e-01 1.93496334e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3443 -1.8443 0.0005 2.2822 -39.1074 -33.8000 -36.4425 1.8040 -0.0002 -0.0001 -2.6574 2.6500 0.0075 1.8040 -0.0002 -0.0001 23.1964 -26.4228 -0.0288 11.4499 -10.3204 -0.0080 11.3496 -8.8128 -0.0093 0.0001 -441.2591 -284.9256 -43.7291 33.7440 0.1156 26.4411 -0.0487 0.0980 -0.0668 -112.6822 -74.5137 -57.7906 -0.0142 0.0244 13.1598 0 -651.02373 4.022E-9 2.587E-4 -1.9757409,1.9701833,0.0055576,1.3412131,-0.0001646,-0.0000871 C01 [X(C3H3Cl1O1)] -0.5288849 -0.7256035 0.0001935 @ 0.000016482 -0.000059364 -0.000012647 -0.000397106 -0.000030801 -0.000030882 0.000251476 0.000253685 -0.000024851 -0.000561864 -0.000156308 0.000025932 0.000951733 0.000145922 0.000041107 -0.000090447 -0.000027704 0.000077370 -0.000096696 -0.000037644 -0.000075137 -0.000073578 -0.000087786 -0.000000892 87.48450000000001 AuxInfo=1/0/N:3,5,4,1,2/CRV:2.2,3.3,5.1/rA:8ClO1CC3C2HHH/rB:;;s1s3;s2s4;s3;s3;s3;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000012691 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C3H3ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 87.48450000000001 0 1 AuxInfo=1/0/N:3,5,4,1,2/CRV:2.2,3.3,5.1/rA:8ClO1CC3C2HHH/rB:;;s1s3;s2s4;s3;s3;s3;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1002.inp" -scrdir="/scratch/" chk=000012691-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000012691 1 2 3 4 5 6 7 8 35 16 12 12 12 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000970 0.000261 0.003894 0.001544 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.967783e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 188.1300578295 64 144 64 23 23 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 87.48450000000001 AuxInfo=1/0/N:3,5,4,1,2/CRV:2.2,3.3,5.1/rA:8ClO1CC3C2HHH/rB:;;s1s3;s2s4;s3;s3;s3;/rC:;;;;;;;; 0.000000 3.732384 0.000000 2.863722 3.653785 0.000000 1.841146 2.544380 1.505875 0.000000 2.696052 1.212761 2.543543 1.331658 0.000000 3.095044 4.362238 1.105253 2.160224 3.253579 0.000000 3.095263 4.362998 1.105251 2.160165 3.253929 1.794688 0.000000 3.824722 3.566343 1.104719 2.157690 2.700051 1.789171 1.789161 0.000000 C3H3ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 87.48450000000001 AuxInfo=1/0/N:3,5,4,1,2/CRV:2.2,3.3,5.1/rA:8ClO1CC3C2HHH/rB:;;s1s3;s2s4;s3;s3;s3;/rC:;;;;;;;; 5.6872257 2.8364998 1.9158678 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4029 LenC2= 793 LenP2D= 2971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 4.14D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 63 63 63 63 63 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -650.922304189040 -650.952177006605 -0.029872817565 -650.953112266540 -0.000935259935 -650.830048902661 0.123063363879 -651.016373016373 -0.186324113712 -651.023425547827 -0.007052531453 -651.023677037288 -0.000251489462 -651.023683752181 -0.000006714893 -651.023684868560 -0.000001116379 -651.023719824859 -0.000034956299 -651.023719850098 -0.000000025238 -651.023719825978 0.000000024120 -651.023719853589 -0.000000027611 -651.023719855288 -0.000000001699 -651.023719855327 -0.000000000039 -651.023719855329 -0.000000000002 -651.023719855 16 6.488167215769e+02 -1.915679344836e+03 4.277088455739e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3081792. IVT= 31726 IEndB= 31726 NGot= 939524096 MDV= 937328131 LenX= 937328131 LenY= 937323594 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3050983. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.49D-15 3.70D-09 XBig12= 1.42D+02 8.16D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.49D-15 3.70D-09 XBig12= 6.60D+01 2.26D+00. 24 vectors produced by pass 2 Test12= 3.49D-15 3.70D-09 XBig12= 3.85D-01 1.73D-01. 24 vectors produced by pass 3 Test12= 3.49D-15 3.70D-09 XBig12= 3.90D-04 4.98D-03. 18 vectors produced by pass 4 Test12= 3.49D-15 3.70D-09 XBig12= 2.08D-07 1.21D-04. 4 vectors produced by pass 5 Test12= 3.49D-15 3.70D-09 XBig12= 1.60D-11 8.09D-07. 1 vectors produced by pass 6 Test12= 3.49D-15 3.70D-09 XBig12= 3.89D-15 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 119 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.542 3.090 42.558 -0.001 -0.003 22.494 145.839 15.352 69.145 -0.015 -0.013 31.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT59.700S 2017-04-21T08:45:16.000+02:00 -100.72116 -18.84871 -10.03529 -9.98251 -9.92888 -9.19941 -7.02617 -7.01131 -7.01057 -1.03922 -0.81074 -0.71361 -0.64680 -0.47255 -0.44483 -0.43358 -0.41584 -0.38162 -0.37715 -0.36265 -0.30285 -0.28518 -0.20382 -0.13022 -0.00208 0.00193 0.07155 0.10762 0.14986 0.15531 0.15624 0.22673 0.23673 0.24915 0.29816 0.29985 0.35062 0.37157 0.38725 0.41699 0.56240 0.58188 0.62607 0.67278 0.69706 0.72719 0.77614 0.80107 0.81226 0.90728 1.04901 1.05105 1.07069 1.17981 1.55101 5.86180 5.87853 5.89175 8.69508 22.26760 22.56795 22.63568 41.41810 217.57826 1-A. 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