Gaussian 09 GINC-KIMIK2124 CBGUSER 000076755 EM64L-G09RevD.01 9-Jun-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 105.5461 0 1 AuxInfo=1/0/N:4,5,1,3,2/CRV:2.2,4.1/rA:7ClSN1CC2HH/rB:;;s1s2;s2s3;s4;s4;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21878.inp" -scrdir="/scratch/" chk=000076755.chk nprocshared=8 mem=31GB #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 000076755 1 2 3 4 5 6 7 35 32 14 12 12 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 3 0 2 0 0 1 1 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 1 2 2 3 4 4 4 4 5 5 6 7 1.7752 1.8075 1.6913 1.1601 1.0936 1.0936 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 4 1 1 1 2 2 6 2 4 4 4 4 4 4 5 2 6 7 6 7 7 98.6677 110.7718 107.8092 107.8506 110.5475 110.5211 109.2542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A8 A9 2 2 5 5 3 3 6 6 -1 -2 180.0778 estimate D2E/DX2|estimate D2E/DX2 180.0008 D1 D2 D3 5 5 5 2 2 2 4 4 4 1 6 7 179.4584 60.0188 -61.0673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 28 100 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 7 7 7 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= 903 NPrTT= 4204 LenC2= 842 LenP2D= 2923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 7.63D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.04831 0.05497 0.08131 0.10296 0.12901 0.16000 0.20222 0.23379 0.25809 0.29141 0.34385 0.34399 0.36764 1.23355 RFO step: Lambda=-9.03417343D-06 EMin= 2.71456057D-03 1 2 3 0.00269255 0.00000554 0.00000000 0.00000506 0.00000144 0.00000144 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 3.49497 3.62527 3.29962 2.26848 2.07202 2.07197 1.69904 1.87627 1.89643 1.89606 1.90748 1.90776 1.97717 3.16670 3.15499 3.13438 1.07908 -1.09380 -0.00053 0.00039 -0.00044 -0.00171 -0.00014 -0.00014 -0.00050 0.00010 -0.00003 -0.00002 -0.00019 -0.00020 0.00033 0.00027 0.00000 0.00000 0.00008 -0.00007 0.00051 0.00132 0.00043 -0.00017 -0.00032 -0.00032 -0.00013 -0.00028 -0.00004 -0.00003 -0.00069 -0.00069 0.00166 -0.00166 -0.00097 0.00023 0.00081 -0.00034 -0.00176 0.00208 -0.00112 -0.00130 -0.00039 -0.00038 -0.00224 0.00021 -0.00035 -0.00027 -0.00111 -0.00121 0.00264 0.00667 0.00027 0.00139 0.00230 0.00054 -0.00125 0.00339 -0.00070 -0.00148 -0.00071 -0.00070 -0.00237 -0.00007 -0.00040 -0.00030 -0.00181 -0.00190 0.00429 0.00501 -0.00069 0.00162 0.00311 0.00020 3.49373 3.62866 3.29892 2.26700 2.07131 2.07127 1.69667 1.87620 1.89603 1.89576 1.90567 1.90586 1.98146 3.17172 3.15429 3.13600 1.08219 -1.09360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001713 0.000480 0.004846 0.002693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.981020e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 2 3 4 4 4 4 5 5 6 7 1.8495 1.9184 1.7461 1.2004 1.0965 1.0964 -DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0017|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 4 1 1 1 2 2 6 2 4 4 4 4 4 4 5 2 6 7 6 7 7 97.3479 107.5023 108.6573 108.6362 109.2907 109.3066 113.2835 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003 A8 2 5 3 6 -1 181.4387 -DE/DX|=|0.0003 D1 D2 5 5 2 2 4 4 1 6 179.5866 61.827 -DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 105.5461 AuxInfo=1/0/N:4,5,1,3,2/CRV:2.2,4.1/rA:7ClSN1CC2HH/rB:;;s1s2;s2s3;s4;s4;/rC:;;;;;;; 0.000000 2.948550 0.000000 5.318099 2.851404 0.000000 1.775169 1.807464 3.599455 0.000000 4.283292 1.691274 1.160130 2.654940 0.000000 2.352581 2.418755 3.603728 1.093586 2.848979 0.000000 2.353176 2.418429 3.615835 1.093624 2.858162 1.783455 0.000000 14.4285333 1.3585598 1.2515153 -9.21578 -7.76390 -7.04216 -7.02752 -7.02661 -5.78783 -5.78143 -5.77167 -0.87993 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 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 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 65 66 67 68 69 70 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 0.74384 1.22402 0.97411 1.01176 1.09091 0.91493 1.78203 1.80168 1.80418 0.22875 0.22741 0.22732 0.66299 0.90976 0.94084 0.50240 0.93262 0.97205 0.74107 1.22731 0.97779 1.00765 1.10909 0.76534 1.78727 1.79619 1.81270 0.21226 0.21074 0.20778 0.56407 0.67974 0.89422 0.20790 0.47739 0.89313 1.16043 0.82959 0.95825 0.71314 1.01658 0.83724 0.86812 0.13504 0.18547 0.22060 1.17425 0.81422 0.72689 0.88476 0.76506 0.88767 1.02930 0.06135 0.14599 0.30083 1.17448 0.81403 0.79197 0.43399 0.93320 0.85766 0.82829 0.15543 0.20084 0.23084 0.50739 0.16324 0.50741 0.16323 2.1274 -0.6316 0.0187 2.2193 -54.0707 -42.1524 -42.7480 -3.3823 0.0114 -0.0126 -7.7470 4.1713 3.5757 -3.3823 0.0114 -0.0126 -42.3459 -14.4094 0.0680 -19.6949 4.3615 0.0390 -20.6849 -6.9651 -0.0029 -0.0070 -1041.1095 -132.7973 -53.1446 -3.3228 0.0121 4.3112 -0.0171 0.3138 -0.0885 -185.0331 -171.8267 -30.6814 -0.0760 0.0919 0.8301 0 0 0 0 0 0 0 105.5461 AuxInfo=1/0/N:4,5,1,3,2/CRV:2.2,4.1/rA:7ClSN1CC2HH/rB:;;s1s2;s2s3;s4;s4;/rC:;;;;;;; 0.000000 3.038897 0.000000 5.498566 2.946239 0.000000 1.849461 1.918410 3.732543 0.000000 4.415633 1.746083 1.200426 2.754254 0.000000 2.433146 2.504465 3.737206 1.096465 2.940652 0.000000 2.432839 2.504667 3.748645 1.096441 2.948805 1.831622 0.000000 13.2662903 1.2732091 1.1708220 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= 69 69 70 70 70 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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= 903 NPrTT= 4204 LenC2= 836 LenP2D= 2871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 8.72D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 69 69 69 70 70 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -989.788596966039 -989.683447158073 0.105149807966 -989.863053158168 -0.179606000095 -989.866521351319 -0.003468193150 -989.885248703334 -0.018727352016 -989.885450968560 -0.000202265226 -989.885507708049 -0.000056739490 -989.885508442469 -0.000000734420 -989.885606371071 -0.000097928602 -989.885606442874 -0.000000071803 -989.885606337523 0.000000105351 -989.885606455445 -0.000000117923 -989.885606457977 -0.000000002532 -989.885606458003 -0.000000000025 -989.885606458020 -0.000000000017 -989.885606458016 0.000000000003 -989.885606458 16 9.874346877327e+02 -2.826253505437e+03 6.088025348721e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013163. IVT= 34244 IEndB= 34244 NGot= 4160749568 MDV= 4157626470 LenX= 4157626470 LenY= 4157621129 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.36985146e-01 -2.48481281e-01 7.34696553e-03 1 2 3 4 5 6 7 17 16 7 6 6 1 1 0.030414374 0.010978832 -0.000178170 0.002858837 0.046046840 -0.000086124 -0.076548703 -0.038048342 -0.000148416 -0.004914370 -0.040979435 0.000288272 0.052341019 0.024131670 0.000116203 -0.002148062 -0.001079995 -0.002817608 -0.002003096 -0.001049569 0.002825843 0.076548703 0.027197510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -989.896038044300 -989.896196960706 -0.000158916406 -989.896162399630 0.000034561076 -989.896203179408 -0.000040779778 -989.896204199289 -0.000001019881 -989.896204455007 -0.000000255718 -989.896204458704 -0.000000003697 -989.896204459060 -0.000000000356 -989.896204459078 -0.000000000018 -989.896204459081 -0.000000000003 -989.896204459 10 9.869242502406e+02 -2.809083662633e+03 6.005878190186e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013163. IVT= 34244 IEndB= 34244 NGot= 4160749568 MDV= 4157626470 LenX= 4157626470 LenY= 4157621129 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 65 66 67 68 69 70 O O O O 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 V V -100.736076 -88.165357 -14.044207 -10.020923 -9.981969 -9.214540 -7.765466 -7.041188 -7.026512 -7.025594 -5.789573 -5.784001 -5.773394 -0.861058 -0.827842 -0.759939 -0.636894 -0.493515 -0.463343 -0.418214 -0.386740 -0.350780 -0.331162 -0.321344 -0.294023 -0.293133 -0.253642 -0.097794 -0.061195 -0.030049 -0.024675 -0.001415 0.084521 0.137977 0.188827 0.221135 0.230194 0.271017 0.288440 0.311702 0.413616 0.446954 0.477821 0.522531 0.525756 0.569684 0.589707 0.600355 0.659421 0.697847 0.724048 0.808993 0.847672 0.863974 1.037373 1.045423 1.281417 5.060718 5.069109 5.125742 5.849950 5.852585 5.865770 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-0.17054 0.17019 0.02784 -0.00198 0.16187 -0.14163 -0.00503 2.10442 0.01879 -1.16475 1.62182 -0.01456 0.62739 0.75913 -0.25777 1.11458 0.00033 -0.68338 0.00729 0.00063 0.12733 0.01096 -0.93250 -0.91270 0.47865 0.47188 2.17095 -0.00668 -0.50556 2.74827 0.00005 0.02595 -0.00125 -0.00085 -0.01472 0.01956 -0.50129 -0.11369 0.16821 -0.13633 0.31921 -0.10345 -0.02585 -0.00003 0.00023 -0.00241 -0.00001 -0.00149 -0.00080 0.00335 0.00014 0.00060 -0.00001 -0.00232 0.00155 0.00001 0.01687 0.00023 0.00214 -0.02076 -0.02236 0.00036 0.05358 0.02968 0.00036 0.14857 -0.04412 -0.02409 0.00046 0.00009 0.16937 0.00463 0.00284 0.00190 -0.42575 0.20220 -0.00558 0.91498 0.00562 -0.44972 0.09981 0.01187 1.63516 0.10606 -0.51563 0.34915 0.00144 -0.02879 -0.45767 -0.04794 1.45150 0.00036 0.66898 -0.95586 0.30639 0.16563 0.40311 0.00151 -0.23741 1.47802 -0.00014 -0.11567 0.20337 -0.00060 -0.06935 0.00396 -0.24117 0.05354 0.05858 -0.03043 0.16483 -0.05040 0.01103 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00013 0.00001 -0.00001 0.00184 0.00006 -0.00008 -0.00001 -0.00010 -0.00006 0.01742 -0.00024 -0.00026 0.16359 -0.00007 0.00024 0.00050 0.00178 -0.03818 -0.00082 0.00092 0.00960 0.57153 0.00140 -0.00097 -0.15072 0.00053 0.27076 -0.00084 0.01512 1.27810 -0.00978 0.00124 0.00128 0.00183 -0.34987 -0.00019 -0.00179 -1.18467 -0.04521 0.17163 -0.00142 -0.00064 -0.00378 0.00169 0.00421 0.25537 0.00015 0.00428 -0.15202 0.00003 -0.00062 0.01420 -0.00037 0.00059 -0.00045 -0.00110 0.00006 -0.00034 0.00050 -0.00009 -0.00022 -0.00002 -0.00003 -0.00003 -0.00050 -0.00015 -0.00047 -0.00045 0.00013 -0.00001 -0.00011 -0.00003 0.00006 -0.00017 0.01490 0.05475 0.01572 0.13870 -0.09252 -0.20990 -0.05075 0.08088 0.04421 0.01579 0.01042 0.05405 0.08577 0.07045 -0.02273 0.00702 0.00324 -0.02203 -0.03410 -0.09503 0.12232 0.05905 0.10534 0.07672 -0.03183 0.02383 0.00423 -0.15207 -0.10928 -0.00368 0.01454 0.14955 0.09593 -0.09833 0.04118 -0.05270 -0.12026 -0.10884 -0.10711 0.32154 0.19368 -1.08476 0.89959 0.00249 0.02094 -0.00739 0.00213 0.01401 -0.00202 -0.01537 0.04006 0.03670 0.01984 0.02118 0.00147 0.00747 0.00716 0.00002 0.00007 0.00019 0.00424 0.00002 0.00063 0.00111 -0.00052 0.00028 0.00142 0.00099 -0.00098 0.00156 -0.00857 -0.03064 -0.00518 0.00829 -0.06185 -0.08645 -0.04438 0.08941 0.02905 0.01184 0.01775 0.08371 0.12818 0.11784 -0.12706 0.05517 0.10103 -0.21797 -0.24560 -1.58305 1.61691 0.16981 1.07021 0.53433 -0.17750 0.02885 -0.12772 -0.20922 0.03235 0.03850 0.20786 0.01084 -0.30518 -0.35685 -0.18020 -0.43936 0.17382 0.00106 -0.66876 -1.40877 0.28910 2.19453 -0.98635 -0.12859 -0.13870 0.09738 -0.11825 -0.13715 -0.00255 0.07684 -0.08412 -0.04526 -0.09685 -0.16196 -0.01362 -0.01498 -0.00832 -0.00002 -0.00003 -0.00003 -0.00050 -0.00015 -0.00048 -0.00045 0.00013 -0.00001 0.00011 -0.00003 0.00006 0.00017 0.01489 0.05475 0.01566 0.13876 -0.09085 0.21086 -0.05070 0.07983 -0.04463 0.01559 0.01024 0.04974 -0.08838 -0.07071 -0.02282 0.00674 0.00344 0.02174 -0.03361 -0.09533 -0.12224 0.05794 -0.10769 0.07414 -0.03155 -0.02212 0.00351 -0.15204 -0.10860 -0.00445 -0.01025 0.15109 0.09668 0.09213 0.04780 0.05592 -0.12160 -0.11052 -0.10512 0.32293 0.19857 1.04955 0.93869 0.00938 -0.02068 -0.00789 0.00200 -0.01412 -0.00163 -0.01537 0.04037 0.03684 0.01970 0.02129 0.00163 0.00753 0.00719 0.00002 0.00007 0.00020 0.00424 0.00001 0.00063 0.00113 -0.00052 0.00028 -0.00142 0.00097 -0.00099 -0.00155 -0.00871 -0.03064 -0.00520 0.00828 -0.06132 0.08721 -0.04437 0.08869 -0.02975 0.01185 0.01743 0.07714 -0.13220 -0.11802 -0.12776 0.05327 0.10293 0.21141 -0.24309 -1.58721 -1.61584 0.16260 -1.08451 0.50532 -0.16749 -0.01636 -0.13134 -0.20823 0.02735 0.03659 -0.21046 0.01603 -0.30138 0.36636 -0.15575 0.43649 0.18229 -0.00179 -0.66925 -1.41043 0.28053 -2.15290 -1.06678 -0.14484 0.13726 0.09970 -0.11640 0.13699 -0.00683 0.07678 -0.08611 -0.04550 -0.09630 -0.16225 -0.01422 -0.01537 -0.00837 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 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 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 65 66 67 68 69 70 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 0.74385 1.22400 0.97435 1.01193 1.09219 0.91999 1.78185 1.80091 1.80406 0.22913 0.22772 0.22747 0.65560 0.89698 0.93758 0.54549 0.93258 0.97882 0.74113 1.22722 0.97908 1.00693 1.11634 0.79712 1.78617 1.79415 1.81269 0.21263 0.21149 0.20817 0.54527 0.64590 0.88873 0.24424 0.50634 0.91331 1.16053 0.82953 0.96581 0.74343 0.99156 0.82590 0.86230 0.15081 0.19945 0.23759 1.17448 0.81418 0.73249 0.88016 0.71493 0.84276 1.01987 0.08279 0.15328 0.28699 1.17462 0.81406 0.79483 0.45464 0.90583 0.83279 0.80339 0.13621 0.20752 0.23772 0.50481 0.16927 0.50484 0.16922 Mulliken charges: 1 1 2 3 4 5 6 7 Cl S N C C H H 0.015494 0.363097 0.033078 -0.701934 -0.361605 0.325926 0.325944 0.00000 8.64528922e-01 -2.81140630e-01 7.06256750e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1974 -0.7146 0.0180 2.3108 -54.8102 -41.9125 -43.0382 -3.3448 0.0142 -0.0145 -8.2232 4.6745 3.5487 -3.3448 0.0142 -0.0145 -41.5549 -16.7415 0.0822 -19.5344 3.5652 0.0344 -20.6036 -8.1502 -0.0054 -0.0121 -1112.0500 -140.7103 -53.9239 -2.5415 -0.0113 3.2256 0.0415 0.2718 -0.0287 -196.4903 -182.8745 -32.0841 -0.0640 0.0753 0.2009 0 -989.8962045 2.847E-9 5.588E-4 -6.1137453,3.4753475,2.6383978,-2.4867826,0.0105737,-0.0108155 C01 [X(C2H2Cl1N1S1)] 0.8645289 -0.2811406 0.0070626 @ -0.000496450 -0.000204340 0.000000487 -0.000659320 0.000359013 0.000028855 0.001487246 0.000867133 0.000047560 0.000577234 -0.000739473 -0.000000646 -0.000985987 -0.000847237 -0.000072908 0.000045359 0.000282470 -0.000021461 0.000031917 0.000282434 0.000018112 105.5461 AuxInfo=1/0/N:4,5,1,3,2/CRV:2.2,4.1/rA:7ClSN1CC2HH/rB:;;s1s2;s2s3;s4;s4;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000076755 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(C2H2ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 105.5461 0 1 AuxInfo=1/0/N:4,5,1,3,2/CRV:2.2,4.1/rA:7ClSN1CC2HH/rB:;;s1s2;s2s3;s4;s4;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7873.inp" -scrdir="/scratch/" chk=000076755-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 000076755 1 2 3 4 5 6 7 35 32 14 12 12 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 3 0 2 0 0 1 1 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| 0.001484 0.000556 0.006330 0.003686 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.166287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 231.6753658745 70 152 70 27 27 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 105.5461 AuxInfo=1/0/N:4,5,1,3,2/CRV:2.2,4.1/rA:7ClSN1CC2HH/rB:;;s1s2;s2s3;s4;s4;/rC:;;;;;;; 0.000000 3.038897 0.000000 5.498566 2.946240 0.000000 1.849461 1.918410 3.732543 0.000000 4.415633 1.746083 1.200426 2.754254 0.000000 2.433147 2.504465 3.737205 1.096465 2.940652 0.000000 2.432839 2.504668 3.748645 1.096442 2.948805 1.831622 0.000000 C2H2ClNS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 105.5461 AuxInfo=1/0/N:4,5,1,3,2/CRV:2.2,4.1/rA:7ClSN1CC2HH/rB:;;s1s2;s2s3;s4;s4;/rC:;;;;;;; 13.2662842 1.2732090 1.1708219 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= 903 NPrTT= 4204 LenC2= 836 LenP2D= 2871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 8.72D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 69 69 69 69 70 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -989.800137946663 -989.627439085956 0.172698860707 -989.878424971194 -0.250985885238 -989.875389197385 0.003035773809 -989.895687402279 -0.020298204894 -989.896027263734 -0.000339861455 -989.896130248281 -0.000102984548 -989.896131750356 -0.000001502075 -989.896131979937 -0.000000229581 -989.896201552660 -0.000069572723 -989.896201619959 -0.000000067299 -989.896201564899 0.000000055060 -989.896201624339 -0.000000059440 -989.896201625994 -0.000000001655 -989.896201626047 -0.000000000053 -989.896201626049 -0.000000000002 -989.896201626050 -0.000000000001 -989.896201626 17 9.869242611814e+02 -2.809083668107e+03 6.005878394245e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013135. IVT= 34216 IEndB= 34216 NGot= 939524096 MDV= 936401026 LenX= 936401026 LenY= 936395685 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= 2485 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= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 939523952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3979625. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 4.84D-15 4.17D-09 XBig12= 1.64D+02 6.11D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 4.84D-15 4.17D-09 XBig12= 1.10D+02 3.72D+00. 21 vectors produced by pass 2 Test12= 4.84D-15 4.17D-09 XBig12= 1.09D+00 3.19D-01. 21 vectors produced by pass 3 Test12= 4.84D-15 4.17D-09 XBig12= 3.09D-03 1.48D-02. 19 vectors produced by pass 4 Test12= 4.84D-15 4.17D-09 XBig12= 1.26D-06 2.05D-04. 7 vectors produced by pass 5 Test12= 4.84D-15 4.17D-09 XBig12= 1.41D-10 2.05D-06. 2 vectors produced by pass 6 Test12= 4.84D-15 4.17D-09 XBig12= 1.39D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 112 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.000 8.073 39.384 0.023 -0.019 23.994 173.954 32.023 74.764 0.107 -0.008 33.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT57.100S 2017-06-10T02:34:22.000+02:00 -100.73607 -88.16536 -14.04421 -10.02092 -9.98197 -9.21454 -7.76547 -7.04118 -7.02651 -7.02559 -5.78958 -5.78400 -5.77340 -0.86106 -0.82784 -0.75994 -0.63689 -0.49351 -0.46334 -0.41821 -0.38674 -0.35078 -0.33116 -0.32134 -0.29402 -0.29313 -0.25364 -0.09779 -0.06120 -0.03004 -0.02468 -0.00142 0.08452 0.13798 0.18882 0.22113 0.23020 0.27103 0.28844 0.31169 0.41361 0.44695 0.47782 0.52253 0.52575 0.56968 0.58971 0.60036 0.65942 0.69785 0.72407 0.80899 0.84768 0.86398 1.03737 1.04542 1.28141 5.06071 5.06911 5.12572 5.84997 5.85259 5.86579 7.28417 8.60325 22.38898 22.45257 31.44689 191.51956 217.47577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 Cl S N C C H H 0.015492 0.363099 0.033080 -0.701928 -0.361610 0.325925 0.325942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Cl S N C C 0.015492 0.363099 0.033080 -0.050061 -0.361610 0.00000 8.74296612e-01 -2.49208894e-01 7.26976361e-03 8.70000038e+01 8.07289182e+00 3.93836432e+01 2.27653479e-02 -1.86726634e-02 2.39937482e+01 -0.2388 -0.0041 -0.0036 0.0019 6.5256 21.2280 34.9639 111.7894 231.9342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4095 111.7696 231.9334 377.3187 410.4361 615.0115 652.5600 689.8635 855.6644 1105.1487 1244.0738 1412.6766 2094.8022 3084.0475 3191.7501 3.9170 12.7852 17.2888 12.6477 11.2017 13.5589 10.7565 8.0356 1.3051 1.0202 1.1086 1.0701 12.7190 1.0523 1.1175 0.0027 0.0941 0.5480 1.0609 1.1118 3.0216 2.6988 2.2532 0.5630 0.7341 1.0110 1.2583 32.8844 5.8969 6.7075 10.3010 8.0446 0.3666 0.0725 3.9178 8.0726 11.0631 61.0949 3.9612 0.0422 41.0818 1.4605 14.1482 4.0517 1.7450 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12.181594 000076755 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2222 -0.6334 0.0185 2.3108 -57.0863 -41.9942 -43.0383 -3.7646 -0.0048 -0.0177 -9.7134 5.3787 4.3346 -3.7646 -0.0048 -0.0177 53.7169 -0.8030 0.0367 6.5005 15.7361 0.0398 4.2955 -2.7513 -0.0092 0.0063 -1122.8938 -135.8369 -53.9239 -38.8497 -0.3587 -5.0704 0.0106 0.0027 -0.0671 -192.8288 -173.5492 -30.6074 -0.0946 -0.0058 -0.8603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(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 -989.8962016 3.663E-9 5.558E-4 0.0367046 0.0427729 C01 [X(C2H2Cl1N1S1)] 0.8645629 -0.2811292 0.0070622 -0.5371467 -0.0049837 0.0009695 -0.0614531 -0.113239 0.0005236 0.0020412 0.000056 -0.1059783 -0.2473559 0.0332162 -0.0003571 -0.0403334 0.2539031 0.0003507 -0.0001388 -0.0003579 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