Gaussian 09 GINC-KIMIK2021 CBGUSER 000068976 EM64L-G09RevD.01 3-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 150.92586999999997 0 1 AuxInfo=1/0/N:3,2,1/CRV:1.3,2.3/rA:6IC3C3HHH/rB:s1;s2;s2;s3;s3;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19190.inp" -scrdir="/scratch/" chk=000068976.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 000068976 1 2 3 4 5 6 127 12 12 1 1 1 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 1 1 1 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 1 2 2 3 3 2 3 4 5 6 2.0389 1.3359 1.0846 1.0851 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 3 2 2 5 2 2 2 3 3 3 3 4 4 5 6 6 123.3373 116.922 119.7407 120.1119 122.3624 117.5256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 1 1 4 4 2 2 2 2 3 3 3 3 5 6 5 6 180.0 0.0 0.0 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 25 100 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 6 6 6 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= 276 NPrTT= 1282 LenC2= 277 LenP2D= 1178. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 37 RedAO= T EigKep= 4.56D-03 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02937 0.02937 0.02937 0.09081 0.16005 0.16161 0.19334 0.22337 0.35384 0.35453 0.36166 0.59853 RFO step: Lambda=-4.15042702D-07. 1 2 0.00098207 0.00000056 0.00000055 0.00000000 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 4.05210 2.54997 2.06678 2.07513 2.06659 2.15830 1.95441 2.17047 2.08194 2.15141 2.04983 3.14159 0.00000 0.00000 3.14159 0.00028 0.00019 -0.00003 -0.00009 0.00004 -0.00010 0.00000 0.00009 0.00016 -0.00013 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00029 -0.00021 -0.00012 0.00000 -0.00009 -0.00020 -0.00062 0.00082 -0.00003 -0.00005 0.00008 0.00000 0.00000 0.00000 0.00000 0.00155 0.00037 0.00002 -0.00023 0.00018 -0.00045 -0.00001 0.00046 0.00098 -0.00074 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00183 0.00016 -0.00011 -0.00024 0.00009 -0.00065 -0.00063 0.00128 0.00095 -0.00079 -0.00016 0.00000 0.00000 0.00000 0.00000 4.05393 2.55012 2.06667 2.07489 2.06668 2.15765 1.95379 2.17175 2.08289 2.15062 2.04967 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000111 0.001791 0.000982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.074060e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 2 2 3 3 2 3 4 5 6 2.1443 1.3494 1.0937 1.0981 1.0936 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 1 1 3 2 2 5 2 2 2 3 3 3 3 4 4 5 6 6 123.6613 111.9797 124.359 119.2865 123.2669 117.4467 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 1 1 4 2 2 2 3 3 3 5 6 5 180.0 0.0 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 150.92586999999997 AuxInfo=1/0/N:3,2,1/CRV:1.3,2.3/rA:6IC3C3HHH/rB:s1;s2;s2;s3;s3;/rC:;;;;;; 0.000000 2.038922 0.000000 2.989237 1.335878 0.000000 2.708526 1.084599 2.097246 0.000000 3.998141 2.101522 1.085077 2.418296 0.000000 3.137385 2.124271 1.084737 3.078464 1.855251 0.000000 53.4687899 3.3523986 3.1546101 -0.43338 -0.39057 -0.32443 -0.29704 -0.23936 -0.21986 -0.04721 -0.04687 0.03403 0.04607 0.05199 0.12231 0.13948 0.20193 0.23924 0.27499 0.29281 0.29569 0.35796 0.43023 0.53240 0.55762 0.74787 0.74833 0.81002 0.94812 0.99781 1.12331 1.27466 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1.11709 -0.05350 -0.98701 0.11354 0.03031 0.01264 0.00073 0.00299 -0.01293 -0.03189 -0.05977 0.11867 -0.02506 0.10954 0.00000 -0.04631 0.00000 0.00000 0.09664 0.10935 0.00000 0.05224 -0.89478 -1.25470 0.76552 0.84473 -0.63538 1.98508 0.00000 0.00000 2.23421 -0.18690 0.26976 0.00000 -0.19697 -1.80596 -0.46578 -1.57661 -0.43018 3.45616 -0.49065 -0.09247 -0.08072 -0.00035 -0.00049 0.06282 -0.07154 -0.15436 -0.07271 -0.19273 -0.16785 0.00000 0.00259 0.00000 0.00000 -0.04874 -0.02634 0.00000 -0.02856 -0.08996 0.03478 0.15384 -0.02348 0.11246 -0.01720 0.00000 0.00000 -0.10127 -0.23068 0.03410 0.00000 0.06507 0.22296 0.02478 0.47531 -1.18887 0.80640 0.08562 0.03008 0.00752 0.00045 0.00164 0.03476 -0.02643 -0.04518 -0.03070 -0.10701 -0.11006 0.00000 -0.01928 0.00000 0.00000 -0.08653 -0.18422 0.00000 0.11110 -0.91343 -0.23834 1.69124 -0.39797 1.03731 -1.30237 0.00000 0.00000 -2.72878 -0.41695 -0.04817 0.00000 0.08910 0.42301 1.31897 -0.99955 2.36627 -3.14636 -0.20295 -0.06575 -0.03280 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S 1.03182 0.95953 0.76925 1.03650 1.05423 0.32597 0.77701 0.84397 0.01629 0.02476 0.02416 1.17450 0.81427 0.75771 0.61010 0.83308 0.95513 0.79439 0.01501 0.21691 0.29890 1.17445 0.81433 0.76243 0.51328 0.92777 0.94806 0.74398 0.06787 0.21397 0.24037 0.51226 0.23115 0.51434 0.24466 0.51461 0.24298 1.1966 0.2153 0.0000 1.2159 -30.2312 -31.0756 -35.6037 0.8816 0.0000 0.0000 2.0723 1.2279 -3.3002 0.8816 0.0000 0.0000 62.7776 8.5413 0.0000 24.2015 -1.2265 0.0000 21.4826 2.3331 0.0000 0.0000 -412.7692 -75.1560 -56.1721 4.0674 0.0000 -10.4215 0.0000 0.0000 0.0000 -89.3690 -90.8940 -23.8372 0.0000 0.0000 -3.2468 0 0 0 0 0 0 150.92586999999997 AuxInfo=1/0/N:3,2,1/CRV:1.3,2.3/rA:6IC3C3HHH/rB:s1;s2;s2;s3;s3;/rC:;;;;;; 0.000000 2.144279 0.000000 3.102636 1.349384 0.000000 2.747651 1.093691 2.163983 0.000000 4.120376 2.115747 1.098112 2.504410 0.000000 3.256273 2.153070 1.093591 3.144736 1.873185 0.000000 51.8807756 3.0934205 2.9193525 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 37 37 37 37 37 MxSgAt= 6 MxSgA2= 6. 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 6 6 6 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 6 6 6 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 6 6 6 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= 276 NPrTT= 1282 LenC2= 277 LenP2D= 1172. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 37 RedAO= T EigKep= 5.21D-03 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 37 37 37 37 37 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 1 1 -89.2197365719016 -89.2346074691096 -0.014870897208 -89.2823264231037 -0.047718953994 -89.2818471455398 0.000479277564 -89.2836194675124 -0.001772321973 -89.2836850119289 -0.000065544416 -89.2836852164272 -0.000000204498 -89.2836852192897 -0.000000002863 -89.2836852193120 -0.000000000022 -89.2836852193130 -0.000000000001 -89.2836852193 10 8.102399560527e+01 -3.023191264366e+02 8.196440947997e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1131119. IVT= 23113 IEndB= 23113 NGot= 939524096 MDV= 939253528 LenX= 939253528 LenY= 939251718 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= 703 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.70794671e-01 8.47024564e-02 7.04703438e-16 1 2 3 4 5 6 53 6 6 1 1 1 -0.032405870 -0.007899008 0.000000000 0.019249680 0.014850064 0.000000000 0.009284399 -0.010663741 0.000000000 -0.004674054 0.007491320 0.000000000 0.007448898 0.003015494 0.000000000 0.001096948 -0.006794129 0.000000000 0.032405870 0.010784336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -89.2877393372724 -89.2877621303903 -0.000022793118 -89.2877617981448 0.000000332246 -89.2877626989625 -0.000000900818 -89.2877630429652 -0.000000344003 -89.2877630439737 -0.000000001008 -89.2877630450906 -0.000000001117 -89.2877630450926 -0.000000000002 -89.2877630451 8 8.084937207477e+01 -2.997660153591e+02 8.079547763991e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1131119. IVT= 23113 IEndB= 23113 NGot= 939524096 MDV= 939253528 LenX= 939253528 LenY= 939251718 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= 703 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 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 -9.957004 -9.922181 -0.724873 -0.637475 -0.524716 -0.429741 -0.394340 -0.319238 -0.289599 -0.238289 -0.222791 -0.067262 -0.052442 0.034129 0.046740 0.047892 0.115964 0.131327 0.196501 0.238832 0.271638 0.293425 0.293583 0.354453 0.431186 0.528636 0.535568 0.750302 0.751150 0.798364 0.921227 0.984970 1.117718 1.248199 11.967798 22.331113 22.627629 15.959303 15.957279 1.355849 0.755537 1.217029 0.993949 1.117387 0.918984 0.838016 0.553345 0.758008 1.187542 1.265890 0.274383 0.172347 0.384129 0.946653 0.996842 0.813401 1.117383 1.117461 1.298323 1.404699 1.581553 1.090723 2.474853 2.684061 1.127714 1.201405 2.408060 2.130885 2.696445 2.523304 2.704971 2.694698 57.376814 57.397379 8.084937207477D+01 PT75.600S Sat Jun 3 15:57:49 2017 Mulliken charges: 1 1 2 3 4 5 6 I C C H H H 0.136516 -0.470011 -0.406500 0.256587 0.240998 0.242410 0.00000 -0.42974 -0.39434 -0.31924 -0.28960 -0.23829 -0.22279 -0.06726 -0.05244 0.03413 0.04674 0.04789 0.11596 0.13133 0.19650 0.23883 0.27164 0.29343 0.29358 0.35445 0.43119 0.52864 0.53557 0.75030 0.75115 0.79836 0.92123 0.98497 1.11772 1.24820 11.96780 22.33111 22.62763 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 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 -9.95700 -9.92218 -0.72487 -0.63748 -0.52472 -0.42974 -0.39434 -0.31924 -0.28960 -0.23829 -0.22279 -0.06726 -0.05244 0.03413 0.04674 0.04789 0.11596 0.13133 0.19650 0.23883 0.27164 0.29343 0.29358 0.35445 0.43119 0.52864 0.53557 0.75030 0.75115 0.79836 0.92123 0.98497 1.11772 1.24820 11.96780 22.33111 22.62763 0.00004 -0.00016 0.19028 0.44862 -0.18271 0.08674 0.09612 -0.07227 0.00000 -0.00122 0.00000 -0.17226 0.00000 -0.01294 0.00000 -0.02068 -0.04128 0.03746 -0.06051 -0.05040 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0.00781 -0.00990 0.00000 0.04735 0.00000 -0.03989 0.00000 0.04564 0.00000 -0.11535 0.19183 0.08717 -0.11051 -0.04447 -0.00006 0.00000 0.03058 0.00000 -0.19449 -0.77327 -0.74732 0.00000 -0.40789 -1.63113 -0.81553 -0.41477 -0.51311 -0.28409 0.20454 -0.25640 -0.40644 0.00624 -0.01726 0.15643 -0.18737 -0.18922 0.08535 -0.02925 -0.07710 0.00000 0.13510 0.00000 -0.01299 0.00000 0.28679 0.00000 -0.84447 3.17420 0.23762 0.16249 0.72780 0.77089 0.00000 0.36128 0.00000 -0.19247 2.09621 0.12084 0.00000 0.72744 4.68186 2.57570 0.63500 1.85328 0.80524 -0.61972 0.25044 0.70981 0.00046 -0.00022 -0.09014 0.00153 -0.13186 0.41286 -0.15100 0.22422 0.00000 -0.07617 0.00000 0.07934 0.00000 -0.03811 0.00000 -0.09128 0.15754 0.31655 0.19464 -0.07214 -0.58557 0.00000 -0.36463 0.00000 0.09814 -0.50987 0.62629 0.00000 0.04577 0.00474 -0.18355 -0.29634 0.02378 0.28280 -0.05903 -0.01798 0.01809 -0.00039 0.00025 0.07030 -0.03331 0.17478 0.14794 0.43608 0.19323 0.00000 0.01925 0.00000 -0.08940 0.00000 -0.12271 0.00000 0.00379 -0.09008 0.10207 0.26758 0.62990 -0.42280 0.00000 -0.18258 0.00000 -0.33870 0.35873 -0.51031 0.00000 -0.02150 0.15904 -0.04125 0.04344 -0.33883 0.29284 -0.01986 0.01691 -0.01657 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.34894 0.00000 -0.35699 0.00000 -0.53162 0.00000 -0.10060 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.70306 0.00000 0.64328 0.00000 0.00000 0.00000 -0.02077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00263 0.00163 0.04105 0.00925 -0.00412 0.05276 -0.01442 0.12407 0.00000 -0.01708 0.00000 0.15705 0.00000 -0.13493 0.00000 0.34090 -0.73529 1.21315 -1.59375 -0.33078 0.88255 0.00000 -1.63603 0.00000 -2.63048 -0.17919 -0.06611 0.00000 0.02979 0.71923 -1.26000 0.72642 -0.44378 -2.93191 0.47725 0.03187 -0.11953 0.00230 -0.00202 0.02068 -0.00495 0.04677 0.03592 0.10193 0.08575 0.00000 0.00163 0.00000 0.01552 0.00000 0.00665 0.00000 0.10993 0.47210 -0.55242 1.43932 -1.13824 1.40007 0.00000 -1.52434 0.00000 -4.40330 -0.69600 0.09859 0.00000 0.48587 2.24721 -0.87563 -0.63181 1.93145 -3.32023 -0.35444 -0.03133 0.14064 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10055 0.00000 -0.15988 0.00000 -0.60063 0.00000 -0.04854 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.75064 0.00000 -1.29662 0.00000 0.00000 0.00000 0.13720 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00055 -0.00042 0.08321 -0.00267 0.19037 0.13267 -0.11724 -0.15649 0.00000 -0.06075 0.00000 -0.05537 0.00000 0.03494 0.00000 -0.02777 0.02941 -0.11960 -0.14568 -0.02346 -0.10696 0.00000 0.05444 0.00000 -0.14367 -0.15124 -0.18822 0.00000 -0.02852 -0.01967 -0.31892 0.74191 0.92851 0.86799 0.06897 0.03625 -0.00516 0.00230 0.00108 0.02632 -0.00886 0.07666 0.06167 -0.05799 -0.11053 0.00000 -0.11358 0.00000 -0.08544 0.00000 0.40191 0.00000 0.17137 -0.25801 -1.36422 -1.36811 -0.62475 -1.00028 0.00000 -1.29913 0.00000 -3.00531 -0.66464 -0.15315 0.00000 0.41761 1.39964 0.15932 -1.73012 -1.68103 -3.06618 -0.17237 -0.11492 0.04087 -0.00033 -0.00056 0.07121 -0.07759 -0.11028 0.21900 0.01327 0.17504 0.00000 -0.02153 0.00000 0.07619 0.00000 0.01487 0.00000 0.03771 -0.04939 -0.12596 0.05069 0.02895 -0.06981 0.00000 0.12101 0.00000 0.03443 -0.24185 -0.06931 0.00000 0.01891 -0.07610 0.34102 1.06338 -0.06365 -0.99714 0.10447 0.02853 0.01107 0.00056 0.00261 -0.00680 -0.03289 -0.05834 0.13471 -0.00330 0.11135 0.00000 -0.03908 0.00000 0.12023 0.00000 0.10018 0.00000 0.10223 -0.72455 -1.40965 0.60604 0.44588 -0.33509 0.00000 2.04064 0.00000 2.31416 -0.00823 0.10084 0.00000 -0.26583 -1.63857 0.07533 -1.60114 -0.41532 3.30662 -0.40755 -0.07917 -0.07350 -0.00038 -0.00048 0.06900 -0.06429 -0.15077 -0.06845 -0.21107 -0.14667 0.00000 0.00178 0.00000 -0.05531 0.00000 -0.03112 0.00000 -0.02091 -0.10614 0.02130 0.15529 0.00156 0.10333 0.00000 -0.02341 0.00000 -0.08596 -0.25053 -0.03995 0.00000 0.06002 0.23071 0.02784 0.47993 -1.17914 0.79404 0.07695 0.03105 0.00662 0.00077 0.00186 0.03565 -0.01869 -0.04680 -0.03614 -0.12397 -0.09550 0.00000 -0.01805 0.00000 -0.08640 0.00000 -0.21050 0.00000 0.13554 -0.90555 -0.31730 1.68513 0.04258 0.73673 0.00000 -1.37791 0.00000 -2.74156 -0.65603 -0.10923 0.00000 0.04553 0.33528 -1.23979 -0.84202 2.34503 -3.03860 -0.23293 -0.08229 -0.03228 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S 1.03462 0.95498 0.74600 1.03812 1.05293 0.35375 0.79986 0.85562 0.01380 0.02767 0.02788 1.17463 0.81427 0.75897 0.62224 0.79390 0.93830 0.78463 0.05863 0.20897 0.29245 1.17448 0.81436 0.76284 0.52539 0.91798 0.94474 0.74149 0.06213 0.19430 0.24499 0.50788 0.23365 0.50738 0.25858 0.50905 0.24854 Mulliken charges: 1 1 2 3 4 5 6 I C C H H H 0.094764 -0.446993 -0.382696 0.258468 0.234044 0.242414 0.00000 5.70259394e-01 1.02923604e-01 -6.43437609e-11 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4495 0.2616 0.0000 1.4729 -30.1779 -31.0493 -35.9185 0.6802 0.0000 0.0000 2.2040 1.3326 -3.5366 0.6802 0.0000 0.0000 67.4641 7.9317 0.0000 26.1137 -1.5689 0.0000 23.1603 2.0947 0.0000 0.0000 -446.4256 -75.3213 -57.2014 4.7935 0.0000 -10.1612 0.0000 0.0000 0.0000 -96.7794 -98.1413 -24.2305 0.0000 0.0000 -2.9173 0 -89.287763 9.311E-9 1.196E-4 1.6386155,0.990776,-2.6293915,0.5057375,0.,0. CS [SG(C2H3I1)] 0.5702594 0.1029236 0. @ -0.000254054 -0.000178844 0.000000000 0.000123811 0.000208189 0.000000000 0.000275094 0.000095218 0.000000000 -0.000091810 -0.000031357 0.000000000 -0.000048550 -0.000073748 0.000000000 -0.000004491 -0.000019458 0.000000000 150.92586999999997 AuxInfo=1/0/N:3,2,1/CRV:1.3,2.3/rA:6IC3C3HHH/rB:s1;s2;s2;s3;s3;/rC:;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000068976 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 CS[SG(C2H3I)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.92586999999997 0 1 AuxInfo=1/0/N:3,2,1/CRV:1.3,2.3/rA:6IC3C3HHH/rB:s1;s2;s2;s3;s3;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31424.inp" -scrdir="/scratch/" chk=000068976-Freq.chk nprocshared=8 mem=31GB #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 000068976 1 2 3 4 5 6 127 12 12 1 1 1 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 1 1 1 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| 0.000347 0.000145 0.002735 0.001344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.514290e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 48.8333993070 37 79 37 11 11 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 6 6 6 1.00e+00 60 F 0 0 0 0 0 0 150.92586999999997 AuxInfo=1/0/N:3,2,1/CRV:1.3,2.3/rA:6IC3C3HHH/rB:s1;s2;s2;s3;s3;/rC:;;;;;; 0.000000 2.144279 0.000000 3.102637 1.349385 0.000000 2.747651 1.093690 2.163983 0.000000 4.120376 2.115747 1.098111 2.504410 0.000000 3.256272 2.153070 1.093591 3.144735 1.873185 0.000000 C2H3I CS 2 CS 2 C1 1 0 0 0 0 0 0 150.92586999999997 AuxInfo=1/0/N:3,2,1/CRV:1.3,2.3/rA:6IC3C3HHH/rB:s1;s2;s2;s3;s3;/rC:;;;;;; 51.8807791 3.0934195 2.9193516 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= 276 NPrTT= 1282 LenC2= 277 LenP2D= 1172. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 37 RedAO= T EigKep= 7.37D-03 NBF= 30 7 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 37 37 37 37 37 MxSgAt= 6 MxSgA2= 6. 1 = 3.26D-02 ExpMax= 4.23D+03 ExpMxC= 6.35D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A") (A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') Closed 1 1 1 -89.2335183080773 -89.2437801014374 -0.010261793360 -89.2858715537727 -0.042091452335 -89.2857965077678 0.000075046005 -89.2875696747605 -0.001773166993 -89.2877639542259 -0.000194279465 -89.2877644528103 -0.000000498584 -89.2877644571753 -0.000000004365 -89.2877644572110 -0.000000000036 -89.2877644572124 -0.000000000001 -89.2877644572 10 8.084948330616e+01 -2.997663018300e+02 8.079565475961e+01 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=1133167. IVT= 23274 IEndB= 23274 NGot= 4160749568 MDV= 4160580482 LenX= 4160580482 LenY= 4160578672 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= 703 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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= 4160749467 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=1110209. 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= 703 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.36D-15 4.76D-09 XBig12= 1.33D+02 7.89D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.36D-15 4.76D-09 XBig12= 1.44D+01 1.67D+00. 18 vectors produced by pass 2 Test12= 1.36D-15 4.76D-09 XBig12= 6.41D-02 6.88D-02. 18 vectors produced by pass 3 Test12= 1.36D-15 4.76D-09 XBig12= 2.39D-05 1.40D-03. 10 vectors produced by pass 4 Test12= 1.36D-15 4.76D-09 XBig12= 2.74D-09 1.37D-05. 2 vectors produced by pass 5 Test12= 1.36D-15 4.76D-09 XBig12= 1.63D-13 1.19D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 84 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 37.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 28.210 1.629 71.927 0.000 0.000 12.096 48.994 6.654 134.925 0.000 0.000 14.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT32.500S Sat Jun 3 15:58:14 2017 -9.95699 -9.92217 -0.72486 -0.63747 -0.52471 -0.42973 -0.39433 -0.31923 -0.28959 -0.23827 -0.22278 -0.06725 -0.05244 0.03413 0.04676 0.04791 0.11597 0.13133 0.19650 0.23883 0.27164 0.29343 0.29359 0.35445 0.43120 0.52864 0.53557 0.75032 0.75089 0.79836 0.92122 0.98497 1.11772 1.24819 11.96784 22.33111 22.62763 1-A'. Mulliken charges: 1 1 2 3 4 5 6 I C C H H H 0.094785 -0.446986 -0.382722 0.258455 0.234053 0.242415 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 I C C 0.094785 -0.188530 0.093745 0.00000 1-A'. 5.01104063e-02 -5.77150044e-01 0.00000000e+00 2.82104037e+01 1.62898705e+00 7.19268530e+01 4.99992051e-09 9.78586699e-09 1.20955419e+01 -41.8368 -23.1059 -19.9608 0.0003 0.0003 0.0004 300.5642 509.5639 546.0587 1 2 3 4 5 6 7 8 9 10 11 12 A'|A'|A"|A"|A"|A'|A'|A'|A'|A'|A'|A' 300.5593 509.5630 546.0584 923.1138 953.7439 989.7989 1233.1560 1381.5739 1596.9237 3092.7395 3179.0569 3212.7488 3.4641 3.6763 1.3734 1.3117 1.1106 1.2641 1.2019 1.1758 4.4639 1.0607 1.1002 1.1122 0.1844 0.5624 0.2413 0.6586 0.5952 0.7297 1.0769 1.3223 6.7071 5.9774 6.5514 6.7637 0.6535 18.7678 32.6298 5.0104 124.3076 18.4924 51.4005 11.9046 63.4908 0.1153 6.1329 8.0920 53 6 6 1 1 1 0.01 0.05 0.00 -0.21 -0.12 0.00 0.04 -0.36 0.00 -0.18 0.00 0.00 0.40 -0.26 0.00 -0.03 -0.74 0.00 0.02 -0.05 0.00 -0.26 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0.00 -0.77 0.13 0.00 298.150 1.00000 1 2 3 4 5 6 53 6 6 1 1 1 126.90040 12.00000 12.00000 1.00783 1.00783 1.00783 153.92388 34.78632 583.41302 618.19934 0.04152 0.99914 0.0 0.99914 -0.04152 0.0 0.0 0.0 1.0 asymmetric 1 2.48988 0.14846 0.14011 51.88078 3.09342 2.91935 107179.6 432.44 733.15 785.66 1328.15 1372.22 1424.10 1774.23 1987.77 2297.61 4449.76 4573.95 4622.42 0.040823 0.044642 0.045586 0.013254 -89.246942 -89.243123 -89.242179 -89.274511 28.013 11.650 68.049 0.000 0.000 0.000 0.889 2.981 41.004 0.889 2.981 24.043 26.236 5.689 3.002 1 0.693 1.673 1.414 2 0.865 1.229 0.635 3 0.901 1.148 0.552 0.801078e-06 -6.096325 -14.037307 0.479416e+13 12.680713 29.198420 0.266169e-18 -18.574842 -42.770155 1 0.632544e+00 -0.198909 -0.458006 2 0.319790e+00 -0.495135 -1.140091 3 0.288478e+00 -0.539888 -1.243137 0.159293e+01 0.202195 0.465572 1 0.130629e+01 0.116041 0.267195 2 0.109352e+01 0.038827 0.089401 3 0.107725e+01 0.032317 0.074413 0.100000e+01 0.000000 0.000000 0.750610e+08 7.875414 18.133811 0.400962e+05 4.603103 10.599036 000068976 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1274 -1.4670 0.0000 1.4725 -31.1645 -26.7235 -35.9180 -0.7380 0.0000 0.0000 0.1042 4.5451 -4.6493 -0.7380 0.0000 0.0000 0.3670 30.0263 0.0000 -1.4274 8.5247 0.0000 -0.1333 17.5960 0.0000 0.0000 -75.2582 -362.6450 -57.1995 -10.6137 0.0000 -11.2750 0.0000 0.0000 0.0000 -78.0646 -24.3186 -91.6156 0.0000 0.0000 -3.7947 (A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(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' -89.2877645 4.388E-9 1.446E-4 0.0408226 0.0446417 CS [SG(C2H3I1)] 0.570117 0.1028585 0. -0.4739414 -0.0526179 0. -0.1737743 -0.0660863 0. 0. 0. 0.0078515 1.0457304 0.1876951 0. 0.2253391 0.0576621 0. 0. 0. -0.3355321 -0.5019109 0.0607277 0. 0.0232324 0.0172938 0. 0. 0. -0.3394824 -0.1035552 -0.0944784 0. -0.0658403 -0.0388202 0. 0. 0. 0.2399401 -0.0864636 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