Gaussian 09 GINC-KIMIK2024 CBGUSER 000000679 EM64L-G09RevD.01 13-Apr-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 72.0858 0 1 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/CRV:3.1,4.3/rA:10S3O1CCHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32594.inp" -scrdir="/scratch/" chk=000000679.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 000000679 1 2 3 4 5 6 7 8 9 10 32 16 12 12 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 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 R8 R9 1 1 1 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 1.5 1.8093 1.8091 1.0925 1.0926 1.0925 1.0924 1.0926 1.0926 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 1 1 1 5 5 6 1 1 1 8 8 9 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 107.5009 107.4989 95.7579 108.5767 109.9704 109.4886 109.3728 109.3145 110.0919 109.4921 109.9775 108.5727 110.0907 109.3173 109.3646 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 5 6 7 8 9 10 8 9 10 67.6489 -51.9855 -173.0712 178.0551 58.4207 -62.6649 173.071 51.9801 -67.646 62.6631 -58.4278 -178.0539 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 46 100 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 10 10 10 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= 3842 LenC2= 817 LenP2D= 2995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 7.56D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00257 0.06808 0.07454 0.07539 0.07924 0.08279 0.11899 0.13796 0.15756 0.16000 0.16000 0.16013 0.16313 0.18921 0.25196 0.25407 0.34394 0.34512 0.34522 0.34529 0.34812 0.35279 0.47350 RFO step: Lambda=-4.54252777D-06. 1 2 3 0.00256014 0.00000284 0.00000000 0.00000300 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.15956 3.65854 3.65844 2.07723 2.07839 2.08014 2.08018 2.07846 2.07727 1.81734 1.81800 1.67403 1.83916 1.86014 1.91274 1.93638 1.94628 1.96283 1.91258 1.86005 1.83951 1.96286 1.94610 1.93646 1.19947 -0.85915 -2.98749 3.05380 0.99517 -1.13316 2.98045 0.85224 -1.20661 1.12669 -1.00152 -3.06037 0.00092 -0.00067 -0.00066 0.00006 0.00013 0.00015 0.00016 0.00013 0.00006 -0.00013 -0.00013 0.00007 0.00012 0.00000 0.00022 -0.00010 -0.00013 -0.00008 0.00022 -0.00002 0.00013 -0.00008 -0.00014 -0.00010 0.00004 0.00010 0.00007 -0.00010 -0.00004 -0.00007 -0.00007 -0.00010 -0.00004 0.00007 0.00004 0.00010 0.00078 -0.00138 -0.00137 -0.00050 -0.00020 -0.00047 -0.00048 -0.00020 -0.00050 -0.00120 -0.00119 -0.00020 -0.00034 -0.00018 -0.00066 0.00036 0.00048 0.00025 -0.00067 -0.00018 -0.00032 0.00025 0.00047 0.00036 0.00440 0.00423 0.00442 0.00287 0.00271 0.00290 -0.00478 -0.00460 -0.00476 -0.00325 -0.00306 -0.00323 0.00163 -0.00310 -0.00309 0.00024 0.00031 0.00054 0.00055 0.00029 0.00024 -0.00108 -0.00103 0.00051 0.00110 -0.00075 0.00199 -0.00098 -0.00081 -0.00039 0.00199 -0.00091 0.00122 -0.00037 -0.00084 -0.00092 -0.00256 -0.00162 -0.00184 -0.00368 -0.00275 -0.00297 0.00075 0.00060 0.00149 0.00192 0.00177 0.00266 0.00240 -0.00449 -0.00446 -0.00027 0.00011 0.00007 0.00008 0.00009 -0.00026 -0.00228 -0.00222 0.00031 0.00077 -0.00093 0.00133 -0.00062 -0.00034 -0.00014 0.00132 -0.00110 0.00090 -0.00011 -0.00038 -0.00056 0.00184 0.00261 0.00258 -0.00081 -0.00003 -0.00007 -0.00404 -0.00399 -0.00327 -0.00134 -0.00129 -0.00057 3.16196 3.65406 3.65398 2.07696 2.07850 2.08021 2.08026 2.07855 2.07701 1.81506 1.81578 1.67434 1.83992 1.85922 1.91407 1.93576 1.94594 1.96269 1.91390 1.85895 1.84041 1.96275 1.94572 1.93590 1.20131 -0.85654 -2.98491 3.05299 0.99514 -1.13323 2.97642 0.84824 -1.20988 1.12536 -1.00282 -3.06094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000918 0.000243 0.007521 0.002561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.524137e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 1.672 1.936 1.936 1.0992 1.0998 1.1008 1.1008 1.0999 1.0992 -DE/DX = 0.0009|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 1 1 1 5 5 6 1 1 1 8 8 9 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 104.1262 104.1637 95.9151 105.3759 106.5783 109.5918 110.9462 111.5135 112.4622 109.5825 106.5729 105.3962 112.4637 111.5031 110.9508 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 2 2 2 4 4 4 2 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 6 7 5 6 7 8 9 10 8 9 68.7246 -49.2259 -171.1706 174.9697 57.0192 -64.9255 170.7675 48.8296 -69.1334 64.5548 -57.3831 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/CRV:3.1,4.3/rA:10S3O1CCHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 0.000000 1.499975 0.000000 1.809265 2.674992 0.000000 1.809087 2.674808 2.683839 0.000000 2.392967 2.965757 1.092468 3.675312 0.000000 2.411965 2.868258 1.092619 2.818978 1.783032 0.000000 2.405396 3.594728 1.092516 2.853990 1.782305 1.790963 0.000000 2.405208 3.594510 2.853936 1.092412 3.880854 3.118371 2.590181 0.000000 2.411891 2.868126 2.819095 1.092608 3.837301 2.516232 3.118568 1.790855 0.000000 2.392831 2.965528 3.675427 1.092583 4.588475 3.837296 3.881018 1.782345 1.783026 0.000000 6.9343215 6.8530528 4.1539772 -5.81527 -5.81277 -5.80465 -0.95829 -0.74273 -0.66751 -0.55380 -0.43140 -0.43006 -0.41724 -0.38610 -0.35965 -0.35554 -0.30880 -0.21090 -0.17376 0.01433 0.02643 0.04274 0.08150 0.12979 0.13889 0.15462 0.16953 0.19416 0.23460 0.24089 0.24871 0.27049 0.27136 0.32820 0.46594 0.55268 0.57593 0.64352 0.67824 0.74792 0.77920 0.83121 0.91257 0.98857 1.03414 1.03717 1.09335 1.10397 1.13995 1.46574 5.05573 5.10803 5.14744 7.32923 22.51776 22.57463 41.49581 191.57475 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 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 -88.19078 -18.70545 -9.91629 -9.91627 -7.79446 -5.81527 -5.81277 -5.80465 -0.95829 -0.74273 -0.66751 -0.55380 -0.43140 -0.43006 -0.41724 -0.38610 -0.35965 -0.35554 -0.30880 -0.21090 -0.17376 0.01433 0.02643 0.04274 0.08150 0.12979 0.13889 0.15462 0.16953 0.19416 0.23460 0.24089 0.24871 0.27049 0.27136 0.32820 0.46594 0.55268 0.57593 0.64352 0.67824 0.74792 0.77920 0.83121 0.91257 0.98857 1.03414 1.03717 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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 1 S 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74108 1.22730 0.97782 1.00628 1.13919 0.67891 1.79413 1.79459 1.80762 0.21020 0.21015 0.20824 0.65878 0.67052 0.83424 0.18467 0.37198 0.64094 1.13261 0.85915 0.95385 1.05708 0.97267 1.20555 1.19514 0.33681 0.51642 0.48348 1.17418 0.81426 0.72697 0.78410 0.91343 0.90567 0.94082 0.16590 0.19632 0.22856 1.17417 0.81426 0.72698 0.78409 0.92037 0.89879 0.94086 0.17508 0.18710 0.22856 0.50700 0.21503 0.50530 0.22574 0.50693 0.25509 0.50696 0.25501 0.50530 0.22572 0.50696 0.21511 -4.5656 -0.1645 -0.5998 4.6078 -37.7975 -29.1058 -32.8979 -0.3129 -1.2751 -0.0461 -4.5304 4.1612 0.3692 -0.3129 -1.2751 -0.0461 -6.9220 0.3073 10.1727 2.8304 -0.4540 -1.2499 1.0130 0.0365 0.4010 -0.0590 -204.1687 -204.7426 -71.4005 0.2576 5.7781 -0.2214 0.1254 1.7129 0.0608 -70.3474 -43.8040 -49.0199 0.1224 1.1821 0.1907 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/CRV:3.1,4.3/rA:10S3O1CCHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 0.000000 1.671968 0.000000 1.936018 2.850202 0.000000 1.935965 2.850879 2.875525 0.000000 2.466777 3.074284 1.099220 3.845511 0.000000 2.484531 2.927809 1.099837 2.934049 1.811716 0.000000 2.527655 3.793261 1.100765 3.060093 1.818632 1.829331 0.000000 2.527490 3.793243 3.056132 1.100783 4.082768 3.256991 2.830915 0.000000 2.484428 2.925507 2.937649 1.099871 3.931415 2.576765 3.267148 1.829390 0.000000 2.467039 3.079073 3.845994 1.099243 4.723145 3.930610 4.084983 1.818552 1.811812 0.000000 6.0071876 6.0037704 3.7040211 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 3842 LenC2= 812 LenP2D= 2932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 9.36D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -552.430163401994 -552.130505694072 0.299657707921 -552.526678120466 -0.396172426393 -552.584882993497 -0.058204873031 -552.700145773827 -0.115262780331 -552.704323683405 -0.004177909578 -552.704966727462 -0.000643044057 -552.704969172411 -0.000002444949 -552.704969770067 -0.000000597656 -552.705020577272 -0.000050807205 -552.705020616855 -0.000000039583 -552.705020611695 0.000000005160 -552.705020618837 -0.000000007141 -552.705020619459 -0.000000000622 -552.705020619506 -0.000000000047 -552.705020619509 -0.000000000003 -552.705020620 16 5.517191059809e+02 -1.674878987718e+03 3.869100867253e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587237. IVT= 30090 IEndB= 30090 NGot= 939524096 MDV= 937818642 LenX= 937818642 LenY= 937814601 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79624755e+00 -6.46997463e-02 -2.35995196e-01 1 2 3 4 5 6 7 8 9 10 16 8 6 6 1 1 1 1 1 1 -0.083694444 -0.002999986 -0.105851638 0.129720813 0.004681406 0.076395561 -0.021301776 0.025180479 0.011598071 -0.019348116 -0.026742387 0.011618361 0.002932876 0.003891842 -0.001650422 0.000441169 -0.000761144 0.006811513 -0.006167369 0.001032712 -0.002044864 -0.006139616 -0.001474227 -0.002071711 0.000398155 0.000807674 0.006831740 0.003158307 -0.003616369 -0.001636611 0.129720813 0.038116115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -552.735188337027 -552.735262602938 -0.000074265910 -552.735206815259 0.000055787679 -552.735267446931 -0.000060631673 -552.735270823500 -0.000003376569 -552.735255090792 0.000015732709 -552.735255120934 -0.000000030143 -552.735255095385 0.000000025549 -552.735255130478 -0.000000035093 -552.735255139304 -0.000000008826 -552.735255139462 -0.000000000158 -552.735255139465 -0.000000000002 -552.735255139463 0.000000000001 -552.735255139 13 5.509418244950e+02 -1.651597261240e+03 3.759126074935e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587237. IVT= 30090 IEndB= 30090 NGot= 939524096 MDV= 937818642 LenX= 937818642 LenY= 937814601 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= 1830 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 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 -88.188001 -18.718403 -9.929134 -9.929110 -7.784462 -5.804844 -5.803644 -5.796943 -0.871819 -0.714211 -0.655731 -0.566204 -0.416881 -0.411285 -0.408455 -0.386725 -0.354224 -0.348063 -0.302470 -0.194384 -0.174956 -0.025864 -0.017986 -0.011555 0.077018 0.126199 0.126304 0.149825 0.158283 0.185884 0.233189 0.236482 0.254730 0.255578 0.268638 0.323378 0.460129 0.515181 0.570631 0.643535 0.709908 0.738444 0.763512 0.839541 0.902701 0.994055 1.013801 1.021446 1.089457 1.092002 1.117098 1.387465 5.062436 5.097413 5.098878 7.321255 22.499009 22.549416 41.427055 191.551459 121.096876 29.121993 15.954907 15.955810 18.399180 17.463158 17.466208 17.474994 2.575071 1.979897 1.383164 2.260389 1.024743 1.104985 1.294631 1.020701 1.369788 2.014371 2.084676 2.147609 2.277761 2.146329 2.224529 2.597248 1.126113 0.872212 1.186140 0.903009 1.350605 1.379487 1.288577 1.277640 1.309446 1.544252 1.487093 1.040396 2.657643 2.836272 2.705567 2.767785 2.470059 2.647221 2.800829 3.036110 3.116316 2.566490 2.526216 2.765891 2.551033 2.779447 2.592974 4.814717 13.850933 13.877073 13.845581 29.694275 57.395013 57.393961 105.861548 495.192984 5.509418244950D+02 PT117.400S 2017-04-13T03:37:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S O C C H H H H H H 0.843360 -0.712760 -0.850205 -0.850258 0.277967 0.268966 0.237983 0.238024 0.268985 0.277938 0.00000 -5.80484 -5.80364 -5.79694 -0.87182 -0.71421 -0.65573 -0.56620 -0.41688 -0.41129 -0.40845 -0.38672 -0.35422 -0.34806 -0.30247 -0.19438 -0.17496 -0.02586 -0.01799 -0.01156 0.07702 0.12620 0.12630 0.14983 0.15828 0.18588 0.23319 0.23648 0.25473 0.25558 0.26864 0.32338 0.46013 0.51518 0.57063 0.64354 0.70991 0.73844 0.76351 0.83954 0.90270 0.99405 1.01380 1.02145 1.08946 1.09200 1.11710 1.38747 5.06244 5.09741 5.09888 7.32125 22.49901 22.54942 41.42705 191.55146 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 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 -88.18800 -18.71840 -9.92913 -9.92911 -7.78446 -5.80484 -5.80364 -5.79694 -0.87182 -0.71421 -0.65573 -0.56620 -0.41688 -0.41129 -0.40845 -0.38672 -0.35422 -0.34806 -0.30247 -0.19438 -0.17496 -0.02586 -0.01799 -0.01156 0.07702 0.12620 0.12630 0.14983 0.15828 0.18588 0.23319 0.23648 0.25473 0.25558 0.26864 0.32338 0.46013 0.51518 0.57063 0.64354 0.70991 0.73844 0.76351 0.83954 0.90270 0.99405 1.01380 1.02145 1.08946 1.09200 1.11710 1.38747 5.06244 5.09741 5.09888 7.32125 22.49901 22.54942 41.42705 191.55146 0.39616 0.00000 0.00000 0.00000 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-0.08216 0.85259 0.79202 -0.41897 -0.71027 0.15441 0.00393 -0.00096 -0.00209 0.03049 0.02259 -0.01374 -0.00451 0.00586 -0.00004 -0.00006 0.00304 0.00222 -0.00031 -0.00029 -0.00022 0.00035 -0.00036 0.00281 -0.00659 -0.03003 -0.05480 0.07558 -0.04929 -0.00619 -0.15344 -0.01938 0.01265 -0.02500 -0.00693 -0.02181 0.04471 -0.08570 -0.98689 1.12260 0.34311 -0.18554 -0.18274 -1.57875 -0.15614 0.14015 0.19891 -0.01184 -0.09509 1.65735 -0.13616 0.10336 -0.43025 -0.18914 -0.36488 -0.00978 -0.12256 -1.05872 -0.79797 0.41317 0.25507 -0.91309 -1.47437 1.27002 1.47242 -0.13552 -0.02326 0.02784 0.03772 0.03461 -0.14301 0.07838 0.00261 0.00777 1 S 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 S 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74118 1.22715 0.98010 1.00523 1.13662 0.77220 1.79259 1.79345 1.80426 0.21061 0.21108 0.20937 0.63478 0.64115 0.77867 0.29882 0.43658 0.66243 1.13288 0.85902 0.97216 1.04051 0.90042 1.21381 1.13401 0.36341 0.54099 0.48207 1.17433 0.81430 0.72857 0.79736 0.89405 0.86323 0.92269 0.17321 0.20145 0.22894 1.17433 0.81430 0.72856 0.79739 0.90391 0.85341 0.92266 0.18062 0.19382 0.22919 0.50452 0.22099 0.50296 0.22326 0.50446 0.25787 0.50445 0.25789 0.50291 0.22313 0.50455 0.22113 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S O C C H H H H H H 0.663718 -0.639283 -0.798115 -0.798182 0.274486 0.273775 0.237665 0.237653 0.273962 0.274321 0.00000 -1.85941174e+00 -6.81609216e-02 -2.96913725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7262 -0.1732 -0.7547 4.7892 -37.8147 -28.9421 -32.8793 -0.3247 -1.3722 -0.0521 -4.6026 4.2699 0.3327 -0.3247 -1.3722 -0.0521 -8.2864 0.2155 11.9734 2.0781 -0.4533 -0.6592 0.6229 0.0140 0.8793 -0.0528 -219.9849 -226.7972 -79.2351 0.3309 4.7456 -0.1113 0.1410 -0.1119 0.0124 -76.6473 -48.0937 -54.4322 0.1193 0.7326 0.2110 0 -552.7352551 2.829E-9 4.285E-4 -3.4219528,3.1745725,0.2473803,-0.2413948,-1.0202158,-0.0387489 C01 [X(C2H6O1S1)] -1.8594117 -0.0681609 -0.2969137 @ -0.001492130 -0.000053736 -0.000175005 0.000682890 0.000032317 0.000613664 0.000629742 -0.000736330 -0.000431023 0.000583358 0.000768902 -0.000415888 -0.000046218 0.000102588 0.000043506 0.000013816 0.000040266 0.000137676 -0.000183080 0.000125025 0.000011820 -0.000174342 -0.000144037 0.000019470 0.000027165 -0.000022854 0.000139497 -0.000041202 -0.000112141 0.000056282 72.0858 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/CRV:3.1,4.3/rA:10S3O1CCHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000000679 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H6OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 72.0858 0 1 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/CRV:3.1,4.3/rA:10S3O1CCHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25613.inp" -scrdir="/scratch/" chk=000000679-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 000000679 1 2 3 4 5 6 7 8 9 10 32 16 12 12 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 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| 0.001457 0.000423 0.015229 0.005501 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.116551e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 172.0075618207 60 132 60 21 21 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/CRV:3.1,4.3/rA:10S3O1CCHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 0.000000 1.671968 0.000000 1.936017 2.850202 0.000000 1.935965 2.850879 2.875525 0.000000 2.466777 3.074285 1.099220 3.845512 0.000000 2.484531 2.927809 1.099838 2.934049 1.811716 0.000000 2.527654 3.793261 1.100766 3.060094 1.818632 1.829331 0.000000 2.527490 3.793244 3.056132 1.100784 4.082769 3.256992 2.830915 0.000000 2.484428 2.925508 2.937650 1.099872 3.931415 2.576765 3.267148 1.829390 0.000000 2.467039 3.079074 3.845995 1.099243 4.723146 3.930610 4.084984 1.818553 1.811813 0.000000 C2H6OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/CRV:3.1,4.3/rA:10S3O1CCHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 6.0071877 6.0037697 3.7040205 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= 3842 LenC2= 812 LenP2D= 2932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 9.36D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -552.416849428693 -552.357044887721 0.059804540972 -552.307120931936 0.049923955785 -551.902751269115 0.404369662821 -551.902708714129 0.000042554986 -552.333906970078 -0.431198255949 -552.537487423765 -0.203580453686 -552.722297708951 -0.184810285186 -552.695984827492 0.026312881459 -552.734017403291 -0.038032575799 -552.734816947868 -0.000799544577 -552.735231484519 -0.000414536651 -552.735247711402 -0.000016226883 -552.735250444662 -0.000002733261 -552.735250499011 -0.000000054349 -552.735250503464 -0.000000004453 -552.735250503518 -0.000000000054 -552.735250503521 -0.000000000003 -552.735250504 18 5.509418189839e+02 -1.651597220615e+03 3.759125893065e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2587337. IVT= 30190 IEndB= 30190 NGot= 939524096 MDV= 937818542 LenX= 937818542 LenY= 937814501 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= 1830 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2558539. 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.48D-15 3.03D-09 XBig12= 1.42D+02 7.08D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.48D-15 3.03D-09 XBig12= 1.01D+02 2.98D+00. 30 vectors produced by pass 2 Test12= 2.48D-15 3.03D-09 XBig12= 1.00D+00 3.65D-01. 30 vectors produced by pass 3 Test12= 2.48D-15 3.03D-09 XBig12= 4.14D-04 4.54D-03. 14 vectors produced by pass 4 Test12= 2.48D-15 3.03D-09 XBig12= 2.40D-08 3.56D-05. 3 vectors produced by pass 5 Test12= 2.48D-15 3.03D-09 XBig12= 4.62D-13 1.56D-07. InvSVY: IOpt=1 It= 1 EMax= 2.19D-15 Solved reduced A of dimension 137 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.696 -0.009 54.641 -0.003 2.036 33.308 85.995 -0.119 133.549 -0.033 13.767 57.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT77.600S 2017-04-13T03:37:52.000+02:00 -88.18800 -18.71840 -9.92913 -9.92911 -7.78446 -5.80485 -5.80365 -5.79694 -0.87182 -0.71421 -0.65573 -0.56620 -0.41688 -0.41129 -0.40845 -0.38672 -0.35422 -0.34806 -0.30247 -0.19438 -0.17496 -0.02586 -0.01799 -0.01156 0.07702 0.12620 0.12630 0.14983 0.15828 0.18588 0.23319 0.23648 0.25473 0.25558 0.26864 0.32338 0.46015 0.51518 0.57063 0.64354 0.70991 0.73846 0.76352 0.83954 0.90270 0.99405 1.01380 1.02144 1.08946 1.09200 1.11710 1.38746 5.06245 5.09742 5.09888 7.32125 22.49901 22.54942 41.42705 191.55146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S O C C H H H H H H 0.663718 -0.639283 -0.798116 -0.798188 0.274485 0.273776 0.237665 0.237656 0.273964 0.274322 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 S O C C 0.663718 -0.639283 -0.012190 -0.012245 0.00000 4.15925885e-03 -1.85491792e+00 -3.30803578e-01 5.26957122e+01 -8.93432930e-03 5.46410416e+01 -3.22453287e-03 2.03645652e+00 3.33079483e+01 -27.2730 -20.0330 0.0007 0.0015 0.0036 27.1986 120.1610 181.8984 231.6884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 120.0427 181.8658 231.6865 245.7879 293.5946 522.1331 539.9986 790.5459 884.9045 923.8146 973.0892 988.3590 1280.4207 1304.0100 1407.5302 1420.9028 1427.6502 1442.9925 3014.2387 3014.5579 3155.7266 3158.5490 3162.7216 3164.6750 1.0289 1.0638 2.8423 4.5229 3.4886 6.0657 6.0224 10.5654 1.1634 1.2639 1.3804 1.2865 1.1417 1.1410 1.0558 1.0503 1.0586 1.0554 1.0258 1.0257 1.1060 1.1061 1.1064 1.1061 0.0087 0.0207 0.0899 0.1610 0.1772 0.9743 1.0347 3.8904 0.5367 0.6355 0.7701 0.7405 1.1028 1.1432 1.2323 1.2494 1.2712 1.2948 5.4913 5.4920 6.4892 6.5015 6.5203 6.5269 0.0041 0.3522 1.1255 6.6150 4.9056 17.8601 17.4043 36.9556 3.6507 0.3798 22.9889 24.5886 4.4041 9.2129 15.5421 8.9092 1.2592 30.4189 7.2726 10.3449 0.4011 18.6300 3.4488 6.3790 16 8 6 6 1 1 1 1 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.02 0.00 -0.02 -0.02 -0.04 -0.20 -0.31 -0.18 0.38 0.06 0.22 -0.12 0.34 0.22 0.12 -0.34 -0.18 -0.38 -0.06 -0.04 0.20 0.31 0.00 0.02 -0.01 0.00 -0.01 0.04 0.02 -0.01 -0.02 -0.02 -0.01 -0.02 -0.03 -0.25 -0.34 -0.17 0.34 0.02 0.27 -0.14 0.28 -0.27 -0.14 0.28 0.17 0.34 0.02 0.03 -0.25 -0.34 0.00 0.09 0.01 0.00 0.14 -0.07 0.17 -0.16 0.03 -0.17 -0.16 0.02 0.04 -0.33 0.16 0.26 -0.28 0.01 0.36 -0.10 -0.10 -0.36 -0.10 -0.10 -0.26 -0.29 0.01 -0.03 -0.33 0.16 -0.11 0.00 0.00 0.37 0.00 0.00 -0.08 -0.20 -0.07 -0.08 0.20 0.07 -0.16 -0.38 -0.12 -0.16 -0.29 -0.06 0.18 -0.15 -0.16 0.17 0.15 0.16 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