Gaussian 09 GINC-KIMIK2023 CBGUSER 000138394 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 47.4637 0 1 AuxInfo=1/0/N:2,1/rA:5ClCHHH/rB:s1;s2;s2;s2;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8960.inp" -scrdir="/scratch/" chk=000138394.chk nprocshared=4 mem=7GB #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 000138394 1 2 3 4 5 35 12 1 1 1 34.9688527 12.0000000 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 1 2 2 2 2 3 4 5 1.7672 1.0922 1.0922 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 1 3 3 4 2 2 2 2 2 2 3 4 5 4 5 5 109.0731 109.0737 109.0785 109.8666 109.8647 109.8619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 3 2 5 4 120.9775 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 21 100 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 5 5 5 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= 253 NPrTT= 1131 LenC2= 254 LenP2D= 975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 34 RedAO= T EigKep= 1.34D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.04979 0.15047 0.16000 0.16000 0.16000 0.24638 0.34561 0.34563 0.35305 RFO step: Lambda=-2.09181892D-07 EMin= 4.97886638D-02 1 2 0.00029552 0.00000007 0.00000275 0.00000275 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 3.54350 2.07556 2.07555 2.07538 1.87804 1.87795 1.87790 1.94201 1.94219 1.94221 2.17666 -0.00013 -0.00014 -0.00014 -0.00009 -0.00003 -0.00003 -0.00002 0.00001 0.00003 0.00003 0.00006 0.00037 -0.00007 -0.00007 -0.00008 -0.00024 -0.00024 -0.00024 0.00024 0.00022 0.00022 0.00063 -0.00069 -0.00033 -0.00033 -0.00018 -0.00006 -0.00006 0.00001 0.00010 0.00001 0.00000 0.00013 -0.00032 -0.00040 -0.00040 -0.00026 -0.00030 -0.00030 -0.00024 0.00034 0.00023 0.00022 0.00077 3.54318 2.07516 2.07515 2.07512 1.87774 1.87765 1.87766 1.94235 1.94242 1.94243 2.17743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000080 0.000651 0.000296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.285206e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 2 2 2 3 4 5 1.8751 1.0983 1.0983 1.0982 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 1 1 1 3 3 4 2 2 2 2 2 2 3 4 5 4 5 5 107.6039 107.5989 107.5956 111.2692 111.2794 111.2805 -DE/DX = 0.0|-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 47.4637 AuxInfo=1/0/N:2,1/rA:5ClCHHH/rB:s1;s2;s2;s2;/rC:;;;;; 0.000000 1.767200 0.000000 2.361631 1.092190 0.000000 2.361617 1.092160 1.787855 0.000000 2.361710 1.092198 1.787866 1.787809 0.000000 156.8819837 13.4914787 13.4914336 -6.98020 -0.79101 -0.60945 -0.40507 -0.40506 -0.37576 -0.25020 -0.25020 0.01028 0.11054 0.15926 0.15927 0.23758 0.23759 0.24308 0.57528 0.67975 0.67976 0.72503 0.85313 1.03617 1.03619 1.05370 5.88639 5.88639 5.90273 8.61945 22.50084 217.49436 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 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 -100.68814 -9.94008 -9.16874 -6.99461 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 H 1S 2S 4 H 1S 2S 5 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 H 1S|2S|4 H 1S|2S|5 H 1S|2S 0.74381 1.22408 0.97327 1.01305 1.08008 0.91800 1.78197 1.80344 1.80344 0.22853 0.22788 0.22788 0.66512 0.92578 0.92578 0.49318 0.99850 0.99849 1.17423 0.81442 0.73867 0.78771 0.74929 0.98235 0.98233 0.06518 0.23945 0.23945 0.51178 0.21979 0.51180 0.21976 0.51178 0.21979 -2.1145 0.0001 0.0000 2.1145 -19.1834 -19.6362 -19.6362 0.0000 0.0001 -0.0001 0.3019 -0.1509 -0.1510 0.0000 0.0001 -0.0001 -11.2352 0.7265 -0.5625 -5.2788 0.0001 -0.0003 -5.2788 -0.7264 0.5626 0.0001 -116.0392 -26.6414 -26.6417 -0.0001 0.0004 -0.8681 0.0000 0.6721 0.0000 -24.1133 -24.1131 -8.8805 -0.0001 -0.6723 0.8680 0 0 0 0 0 47.4637 AuxInfo=1/0/N:2,1/rA:5ClCHHH/rB:s1;s2;s2;s2;/rC:;;;;; 0.000000 1.875138 0.000000 2.443000 1.098341 0.000000 2.442923 1.098332 1.813254 0.000000 2.442816 1.098241 1.813289 1.813294 0.000000 152.5115708 12.1619851 12.1619580 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= 34 34 34 34 34 MxSgAt= 5 MxSgA2= 5. 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 5 5 5 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 5 5 5 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 5 5 5 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= 253 NPrTT= 1131 LenC2= 253 LenP2D= 959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 34 RedAO= T EigKep= 1.51D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 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= 34 34 34 34 34 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -499.777501151509 -499.787913519158 -0.010412367650 -499.809702052809 -0.021788533651 -499.813383045966 -0.003680993156 -499.813564473056 -0.000181427091 -499.813565193985 -0.000000720929 -499.813622849726 -0.000057655741 -499.813622886159 -0.000000036432 -499.813622886191 -0.000000000032 -499.813622886202 -0.000000000011 -499.813622886212 -0.000000000010 -499.813622886214 -0.000000000002 -499.813622886 12 4.984980277426e+02 -1.289151463929e+03 2.392597304621e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060078. IVT= 22436 IEndB= 22436 NGot= 939524096 MDV= 939324351 LenX= 939324351 LenY= 939322754 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.31905628e-01 2.27237128e-05 3.52550543e-06 1 2 3 4 5 17 6 1 1 1 0.042814114 -0.000002363 -0.000007710 -0.032964041 -0.000017361 -0.000013605 -0.003292149 -0.002695093 0.002934801 -0.003286846 0.003907104 0.000879424 -0.003271079 -0.001192287 -0.003792910 0.042814114 0.014141527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -499.817487817206 -499.817546701126 -0.000058883920 -499.817547277303 -0.000000576177 -499.817547440597 -0.000000163294 -499.817571537344 -0.000024096747 -499.817571570490 -0.000000033146 -499.817571570042 0.000000000448 -499.817571570794 -0.000000000752 -499.817571570837 -0.000000000043 -499.817571570838 -0.000000000001 -499.817571571 10 4.983161532083e+02 -1.284688230563e+03 2.371737699658e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060078. IVT= 22436 IEndB= 22436 NGot= 939524096 MDV= 939324351 LenX= 939324351 LenY= 939322754 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= 595 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 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 -100.686993 -9.950609 -9.165556 -6.991845 -6.977292 -6.977292 -0.764866 -0.616537 -0.401887 -0.401855 -0.362956 -0.250535 -0.250533 -0.028508 0.103971 0.154070 0.154119 0.237182 0.237199 0.243675 0.569381 0.679292 0.679326 0.722245 0.848204 1.034906 1.034997 1.035487 5.886988 5.886996 5.906117 8.602367 22.487097 217.469341 137.017242 15.958056 21.398345 20.479233 20.498130 20.498130 2.573018 2.001006 1.035211 1.035205 2.013362 2.325588 2.325553 2.371889 1.094597 0.969771 0.969541 1.303340 1.303183 1.365613 3.209770 3.333271 3.333218 3.097993 2.925748 2.528820 2.529232 2.960544 16.522112 16.522096 16.565191 34.736535 57.391979 561.639173 4.983161532083D+02 PT58.200S 2017-07-12T15:25:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 Cl C H H H -0.032236 -0.773069 0.268431 0.268445 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-0.05952 -0.00702 0.16443 0.06509 -0.01608 0.06203 0.16888 -0.01267 -0.00837 0.38366 0.10141 0.01701 -1.20923 0.73676 0.00707 0.00475 -0.01885 0.03973 0.03166 0.00760 0.00001 0.00429 0.00034 -0.00051 0.00059 0.00075 -0.01744 0.01985 -0.15087 0.00750 -0.08127 0.13837 0.05033 -0.11804 -1.31028 -0.08400 1.96778 0.25775 -0.06376 0.16483 0.36134 -0.28189 -0.18570 -0.10016 -1.50472 -0.02669 2.11339 -0.65294 -0.07458 -0.05012 0.07339 -0.02675 -0.18546 -0.00394 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 H 1S 2S 4 H 1S 2S 5 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 H 1S|2S|4 H 1S|2S|5 H 1S|2S 0.74383 1.22405 0.97370 1.01306 1.08100 0.92729 1.78080 1.80330 1.80330 0.22923 0.22816 0.22816 0.64221 0.92090 0.92090 0.53919 1.01046 1.01045 1.17437 0.81439 0.73982 0.79699 0.69408 0.97521 0.97524 0.09244 0.23304 0.23302 0.50869 0.22180 0.50869 0.22179 0.50873 0.22172 Mulliken charges: 1 1 2 3 4 5 Cl C H H H -0.079995 -0.728587 0.269511 0.269518 0.269552 0.00000 -9.19484292e-01 5.84811236e-06 2.68284453e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3371 0.0000 0.0001 2.3371 -19.0163 -19.6857 -19.6854 0.0000 -0.0001 0.0001 0.4462 -0.2233 -0.2229 0.0000 -0.0001 0.0001 -13.5637 0.7841 -0.6038 -6.1724 0.0001 0.0012 -6.1728 -0.7838 0.6082 -0.0001 -127.5857 -26.8296 -26.8287 0.0000 0.0024 -0.9609 0.0002 0.7475 0.0001 -26.0637 -26.0633 -8.9430 0.0000 -0.7429 0.9606 0 -499.8175716 4.501E-9 7.506E-5 0.3317305,-0.1659958,-0.1657348,0.0000186,-0.0000756,0.0000925 C01 [X(C1H3Cl1)] -0.9194843 0.0000058 0.0000268 @ -0.000132158 -0.000003094 0.000002808 -0.000110208 0.000015466 0.000052354 0.000087225 0.000073485 -0.000090967 0.000090492 -0.000110187 -0.000031495 0.000064649 0.000024331 0.000067300 47.4637 AuxInfo=1/0/N:2,1/rA:5ClCHHH/rB:s1;s2;s2;s2;/rC:;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000138394 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(CH3Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 47.4637 0 1 AuxInfo=1/0/N:2,1/rA:5ClCHHH/rB:s1;s2;s2;s2;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23996.inp" -scrdir="/scratch/" chk=000138394-Freq.chk nprocshared=8 mem=21GB #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 000138394 1 2 3 4 5 35 12 1 1 1 34.9688527 12.0000000 1.0078250 1.0078250 1.0078250 3 0 1 1 1 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| 0.000132 0.000074 0.000778 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.384779e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 49.3807355348 34 72 34 13 13 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 5 5 5 1.00e+00 60 F 0 0 0 0 0 47.4637 AuxInfo=1/0/N:2,1/rA:5ClCHHH/rB:s1;s2;s2;s2;/rC:;;;;; 0.000000 1.875138 0.000000 2.442999 1.098340 0.000000 2.442924 1.098333 1.813254 0.000000 2.442815 1.098241 1.813289 1.813294 0.000000 CH3Cl C1 1 C1 1 C1 1 0 0 0 0 0 47.4637 AuxInfo=1/0/N:2,1/rA:5ClCHHH/rB:s1;s2;s2;s2;/rC:;;;;; 152.5115847 12.1619849 12.1619578 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= 253 NPrTT= 1131 LenC2= 253 LenP2D= 959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 34 RedAO= T EigKep= 1.51D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 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= 34 34 34 34 34 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -499.782436323046 -499.790267541742 -0.007831218696 -499.812544894197 -0.022277352455 -499.817116783203 -0.004571889006 -499.817525660721 -0.000408877518 -499.817531659294 -0.000005998573 -499.817571172607 -0.000039513314 -499.817571205248 -0.000000032641 -499.817571205182 0.000000000066 -499.817571205563 -0.000000000382 -499.817571205606 -0.000000000042 -499.817571205607 -0.000000000001 -499.817571205608 -0.000000000001 -499.817571206 13 4.983161531949e+02 -1.284688224336e+03 2.371737644004e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1060202. IVT= 22560 IEndB= 22560 NGot= 2818572288 MDV= 2818372419 LenX= 2818372419 LenY= 2818370822 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= 595 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= 5. Will process 6 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111 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= 2818572200 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1037580. 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 1.52D-15 5.56D-09 XBig12= 3.31D+01 5.32D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.52D-15 5.56D-09 XBig12= 3.07D+00 6.76D-01. 15 vectors produced by pass 2 Test12= 1.52D-15 5.56D-09 XBig12= 5.62D-02 9.00D-02. 14 vectors produced by pass 3 Test12= 1.52D-15 5.56D-09 XBig12= 5.13D-05 2.77D-03. 5 vectors produced by pass 4 Test12= 1.52D-15 5.56D-09 XBig12= 1.10D-08 4.07D-05. 1 vectors produced by pass 5 Test12= 1.52D-15 5.56D-09 XBig12= 3.93D-13 1.64D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 65 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 18.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 28.108 -0.001 13.049 0.000 0.000 13.050 46.622 -0.002 17.233 0.001 0.000 17.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT23.800S 2017-07-12T15:26:58.000+02:00 -100.68699 -9.95061 -9.16556 -6.99185 -6.97729 -6.97729 -0.76487 -0.61654 -0.40189 -0.40186 -0.36296 -0.25053 -0.25053 -0.02851 0.10397 0.15407 0.15412 0.23718 0.23720 0.24367 0.56938 0.67930 0.67932 0.72225 0.84820 1.03491 1.03499 1.03549 5.88699 5.88699 5.90612 8.60237 22.48710 217.46934 1-A. Mulliken charges: 1 1 2 3 4 5 Cl C H H H -0.079991 -0.728589 0.269512 0.269517 0.269551 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 Cl C -0.079991 0.079991 0.00000 9.19485497e-01 1.48344668e-05 -1.08807523e-05 2.81082862e+01 -8.59071422e-04 1.30493578e+01 5.26437257e-05 -9.30846097e-05 1.30499370e+01 -12.6189 -0.0049 -0.0027 0.0021 9.8209 39.1931 653.5691 991.6077 991.9873 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 653.5691 991.6076 991.9872 1354.8379 1452.3025 1452.5039 3032.3382 3166.1937 3166.7878 8.0575 1.1573 1.1574 1.1142 1.0598 1.0598 1.0258 1.1077 1.1077 2.0278 0.6705 0.6710 1.2050 1.3170 1.3174 5.5576 6.5424 6.5449 20.7267 7.6411 7.6434 3.9382 13.2173 13.2296 20.6113 17.7553 17.7379 17 6 1 1 1 0.26 0.00 0.00 -0.66 0.00 0.00 -0.40 0.04 -0.07 -0.40 0.04 0.07 -0.40 -0.08 0.00 0.00 0.02 -0.01 0.00 -0.10 0.04 0.58 0.19 -0.01 0.14 0.22 -0.12 -0.72 0.11 -0.09 0.00 0.01 0.02 0.00 -0.04 -0.10 -0.49 0.14 0.16 0.75 0.03 0.13 -0.25 0.06 0.24 0.01 0.00 0.00 0.10 0.00 0.00 -0.55 -0.08 0.16 -0.55 -0.10 -0.15 -0.55 0.18 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.06 0.21 0.53 0.16 -0.30 -0.21 -0.02 0.09 0.00 0.71 0.00 0.00 0.00 0.00 0.06 -0.02 0.23 -0.41 -0.31 0.07 -0.59 0.42 -0.29 0.14 0.21 0.00 0.00 0.00 0.04 0.00 0.00 -0.16 0.25 -0.50 -0.16 0.31 0.46 -0.16 -0.55 0.03 0.00 0.00 0.00 0.00 -0.02 0.09 -0.22 0.34 -0.66 0.17 -0.33 -0.47 0.05 0.17 0.01 0.00 0.00 0.00 0.00 0.09 0.02 0.07 -0.08 0.22 0.16 -0.28 -0.45 -0.23 -0.76 0.05 298.150 1.00000 1 2 3 4 5 17 6 1 1 1 34.96885 12.00000 1.00783 1.00783 1.00783 49.99233 11.83347 148.39200 148.39233 1.0 -1.0E-5 0.0 1.0E-5 1.0 0.0 0.0 0.0 1.0 asymmetric 1 7.31939 0.58368 0.58368 152.51158 12.16198 12.16196 97269.1 940.34 1426.70 1427.25 1949.31 2089.54 2089.83 4362.85 4555.44 4556.30 0.037048 0.040110 0.041054 0.013280 -499.780523 -499.777461 -499.776517 -499.804291 25.170 7.955 58.455 0.000 0.000 0.000 0.889 2.981 37.651 0.889 2.981 20.194 23.392 1.994 0.610 0.778877e-06 -6.108531 -14.065412 0.855583e+11 10.932262 25.172464 0.970165e-17 -17.013155 -39.174236 0.106571e+01 0.027639 0.063641 0.100000e+01 0.000000 0.000000 0.138935e+08 7.142810 16.446928 0.577848e+04 3.761813 8.661896 000138394 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3371 0.0000 0.0000 2.3371 -17.7653 -19.6854 -19.6858 -0.0001 0.0001 0.0000 1.2802 -0.6399 -0.6403 -0.0001 0.0001 0.0000 -1.2024 0.9753 0.1791 0.9043 -0.0004 0.0002 0.9038 -0.9750 -0.1793 0.0000 -121.0585 -26.8287 -26.8298 -0.0008 0.0007 1.4562 0.0000 0.2677 0.0001 -24.1694 -24.1696 -8.9430 -0.0001 -0.2676 -1.4560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -499.8175712 2.816E-10 7.431E-5 0.0370479 0.0401102 C01 [X(C1H3Cl1)] -0.9194855 0. 0.0000299 -0.4387816 0.0000057 0.0000257 -0.0000288 -0.1893217 0.0000004 -0.0000709 -0.0000053 -0.1893565 0.5435952 -0.0000293 -0.000089 -0.000046 0.125899 -0.0000299 -0.0000025 -0.0000263 0.1258783 -0.034947 -0.0476657 0.0518736 -0.0441956 0.0301775 0.106894 0.0480494 0.1069129 0.0121511 -0.0348846 0.0687291 0.0153334 0.0637734 -0.0759381 -0.0455955 0.0142076 -0.0456274 0.1182264 -0.034982 -0.0210398 -0.0671437 -0.019503 0.1091833 -0.061269 -0.0621836 -0.0612538 -0.0668993 28.108286|-0.0001759|13.0498014|-0.0016019|-0.0002623|13.0494935 0.18235991 0.00000679 0.01851757 0.00001635 -0.00001095 0.01845521 -0.11015462 -0.00000621 0.00000238 0.28590955 0.00002017 -0.02775928 -0.00000225 -0.00008530 0.55553341 0.00001425 -0.00000513 -0.02774443 0.00002672 0.00005616 0.55579648 -0.02406105 -0.01361517 0.01480647 -0.05858218 -0.05307659 0.05778469 0.07240737 0.00475019 0.00289446 -0.00233673 -0.05274732 -0.16507474 0.12792496 0.05435968 0.17109099 -0.00519058 -0.00234196 0.00329781 0.05742960 0.12793640 -0.18678449 -0.05917977 -0.13769496 0.19444429 -0.02406089 0.01963247 0.00437648 -0.05862013 0.07662695 0.01711572 0.00511682 -0.00892128 -0.00181185 0.07245293 -0.00687519 0.00519739 0.00101175 0.07617711 -0.29218131 -0.05463226 0.00629397 -0.01493399 -0.00762086 -0.07848745 0.30790345 -0.00154301 0.00100004 0.00094937 0.01702222 -0.05462207 -0.05973323 -0.00658413 0.02149621 0.00500046 -0.01753520 0.05877820 0.05772545 -0.02408335 -0.00601787 -0.01920168 -0.05855262 -0.02348522 -0.07494139 0.00511903 0.00255873 0.00875260 0.00511128 0.00289156 0.00864013 0.07240566 0.00209804 0.00114987 0.00133817 -0.02333828 -0.07051808 -0.07334373 0.00603812 0.00602328 0.01972139 -0.00885068 -0.00598554 -0.02665237 0.02405281 0.06933048 0.00670299 0.00135800 0.00504203 -0.07448091 -0.07336824 -0.28153433 -0.00682727 -0.00938947 -0.01595806 -0.00214515 0.00246317 -0.00394204 0.07675034 0.07893655 0.29639240 0.00013183 0.00000270 -0.00000052 0.00010094 -0.00002172 -0.00006273 -0.00008766 -0.00008128 0.00009334 -0.00008465 0.00011438 0.00002551 -0.00006045 -0.00001408 -0.00005559 -0.000131828 -0.000002704 0.000000523 -0.000100939 0.000021725 0.000062729 0.000087664 0.000081280 -0.000093339 0.000084652 -0.000114378 -0.000025506 0.000060452 0.000014077 0.000055593 47.4637 AuxInfo=1/0/N:2,1/rA:5ClCHHH/rB:s1;s2;s2;s2;/rC:;;;;;