Gaussian 09 GINC-KIMIK2031 CBGUSER 000088444 EM64L-G09RevD.01 16-Jun-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 120.15019999999998 0 1 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.1,4.1/rA:8SSO1O1C3C3HH/rB:;;;s1s3;s2s4s5;s1;s2;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15965.inp" -scrdir="/scratch/" chk=000088444.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 000088444 1 2 3 4 5 6 7 8 32 32 16 16 12 12 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 1 1 2 2 3 4 5 5 7 6 8 5 6 6 1.729 1.341 1.7327 1.3419 1.2116 1.2125 1.4954 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 5 6 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 8 3 6 6 4 5 5 97.1702 99.7447 129.1621 105.1594 125.6163 128.5188 106.3112 125.0794 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 7 7 8 8 1 1 3 3 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 6 4 5 2 4 2 4 -1.4443 -178.6615 -179.2951 4.0675 -95.8603 87.3545 86.7938 -89.9914 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 33 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 5590 LenC2= 1099 LenP2D= 3855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 5.79D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00497 0.01346 0.01932 0.04797 0.05774 0.12668 0.15304 0.17252 0.18719 0.24763 0.25625 0.26326 0.26639 0.27674 0.30104 0.34212 0.96878 1.00654 RFO step: Lambda=-3.10736932D-06. 1 2 3 0.00206562 0.00000278 0.00000000 0.00000277 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 D1 D2 D3 D4 D5 D6 D7 D8 3.47100 2.62453 3.46247 2.63114 2.36193 2.35383 2.93211 1.62199 1.64697 2.18389 1.93859 2.16070 2.16013 1.99719 2.12587 0.00017 -3.13781 3.13991 -0.00075 -3.13920 0.00331 0.00594 -3.13473 -0.00066 -0.00009 0.00053 -0.00007 0.00053 -0.00031 -0.00039 0.00010 -0.00020 -0.00018 -0.00003 0.00021 -0.00020 0.00023 -0.00004 0.00006 -0.00012 0.00003 -0.00001 0.00009 0.00005 -0.00009 -0.00012 -0.00133 0.00001 0.00059 -0.00002 0.00028 0.00008 -0.00046 0.00022 0.00031 0.00005 0.00009 -0.00015 -0.00039 -0.00015 0.00055 -0.00013 0.00124 -0.00058 0.00006 0.00154 0.00216 0.00289 0.00351 -0.00221 -0.00026 0.00245 -0.00018 0.00075 -0.00022 -0.00165 0.00047 -0.00144 -0.00097 0.00028 0.00070 -0.00107 0.00071 0.00037 -0.00074 -0.00336 0.00179 0.00045 -0.00393 -0.00524 -0.00650 -0.00782 -0.00355 -0.00024 0.00304 -0.00021 0.00103 -0.00015 -0.00211 0.00070 -0.00114 -0.00092 0.00038 0.00055 -0.00147 0.00056 0.00091 -0.00087 -0.00212 0.00122 0.00051 -0.00239 -0.00308 -0.00362 -0.00431 3.46745 2.62428 3.46551 2.63093 2.36296 2.35369 2.93000 1.62269 1.64583 2.18297 1.93897 2.16125 2.15866 1.99774 2.12678 -0.00070 -3.13993 3.14112 -0.00024 3.14159 0.00023 0.00233 -3.13904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000663 0.000258 0.004759 0.002065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.526816e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 2 2 3 4 5 5 7 6 8 5 6 6 1.8368 1.3888 1.8323 1.3923 1.2499 1.2456 1.5516 -DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 5 6 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 8 3 6 6 4 5 5 92.933 94.3645 125.1275 111.073 123.7992 123.7661 114.4305 121.8034 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 7 7 8 8 1 1 3 1 1 2 2 5 5 5 5 5 6 6 6 6 6 3 6 4 5 2 4 2 0.0099 -179.7831 179.9034 -0.0428 180.1369 0.1895 0.3406 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 120.15019999999998 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.1,4.1/rA:8SSO1O1C3C3HH/rB:;;;s1s3;s2s4s5;s1;s2;/rC:;;;;;;;; 0.000000 3.470243 0.000000 2.665240 3.282613 0.000000 3.257210 2.662581 3.217366 0.000000 1.729047 2.587256 1.211596 2.406295 0.000000 2.564753 1.732739 2.411271 1.212494 1.495355 0.000000 1.340972 4.440923 2.690289 4.331582 2.316595 3.595198 0.000000 3.136304 1.341883 2.861919 3.539654 2.384511 2.364346 3.791121 0.000000 3.3174430 1.6947253 1.6767198 -10.04207 -7.74537 -7.74175 -5.76795 -5.76414 -5.76163 -5.75798 -5.75554 -5.75194 -1.04173 -1.02145 -0.80907 -0.76805 -0.63862 -0.52426 -0.48650 -0.44642 -0.43733 -0.40916 -0.39360 -0.37439 -0.34494 -0.29543 -0.28557 -0.26677 -0.23468 -0.10040 -0.09598 -0.03057 -0.02192 0.01854 0.05930 0.15684 0.18019 0.23397 0.27950 0.29374 0.31511 0.33570 0.41110 0.46007 0.47142 0.47781 0.48840 0.49874 0.52636 0.53949 0.56529 0.62346 0.64412 0.66288 0.71661 0.72641 0.74775 0.78881 0.82960 0.84505 0.90975 0.98855 1.56028 1.57732 5.02461 5.05912 5.07756 5.08574 5.12502 5.15160 7.19723 7.37411 22.34486 22.49658 41.46296 41.46642 191.42414 191.62086 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 71 72 73 74 75 76 77 78 79 80 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|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|V|V|V|V|V|V -88.13888 -88.13553 -18.81244 -18.80869 -10.04465 -10.04207 -7.74537 -7.74175 -5.76795 -5.76414 -5.76163 -5.75798 -5.75554 -5.75194 -1.04173 -1.02145 -0.80907 -0.76805 -0.63862 -0.52426 -0.48650 -0.44642 -0.43733 -0.40916 -0.39360 -0.37439 -0.34494 -0.29543 -0.28557 -0.26677 -0.23468 -0.10040 -0.09598 -0.03057 -0.02192 0.01854 0.05930 0.15684 0.18019 0.23397 0.27950 0.29374 0.31511 0.33570 0.41110 0.46007 0.47142 0.47781 0.48840 0.49874 0.52636 0.53949 0.56529 0.62346 0.64412 0.66288 0.71661 0.72641 0.74775 0.78881 0.82960 0.84505 0.90975 0.98855 1.56028 1.57732 5.02461 5.05912 5.07756 5.08574 5.12502 5.15160 7.19723 7.37411 22.34486 22.49658 41.46296 41.46642 191.42414 191.62086 0.39616 0.00012 0.00000 0.00000 0.00000 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-0.12324 -0.34831 -0.22200 0.07742 -0.01625 -0.05783 -0.00084 0.01389 -0.04323 0.01772 -0.00002 -0.00004 0.00007 -0.00001 -0.00035 -0.00014 -0.00029 -0.00071 0.00017 0.00100 0.00008 -0.00047 -0.00013 -0.00001 0.00638 0.00147 0.07818 -0.08579 0.08895 -0.19927 -0.09317 0.02350 -0.02081 0.10431 -0.00830 -0.01206 -0.17868 -0.02094 -0.02172 0.01192 0.00682 -0.03033 -0.02166 0.18460 0.14535 0.07233 -0.02508 -0.10875 0.00120 0.03453 0.05327 -0.04554 -0.06434 0.01080 0.26591 0.03683 -0.24060 -0.06757 -0.01142 0.07307 0.09028 0.11461 -0.15789 0.03631 -0.04401 -0.09894 0.00646 -0.23065 -0.64091 0.32976 0.24770 0.67170 0.69034 0.36789 -0.12157 -0.01326 0.01893 -0.01730 -0.02170 0.05236 0.15372 -0.05830 0.05252 0.02011 0.01656 -0.00577 -0.00652 0.00224 0.00890 0.00364 0.00003 0.00026 -0.00026 0.00008 0.00116 -0.00065 0.00040 0.00407 -0.00007 -0.00351 -0.00038 0.00173 0.00006 0.00007 -0.00143 -0.00717 0.01185 -0.02307 0.04514 -0.12882 -0.07109 0.02671 -0.01553 0.10984 -0.00939 0.00305 -0.18515 -0.04907 -0.01805 0.01738 -0.01049 -0.09821 -0.04771 0.93069 0.81002 0.52760 -0.07131 -0.14819 0.48711 0.07551 0.21477 -0.18104 -0.42261 0.30055 0.24199 -0.02563 -0.08943 0.04565 0.15611 0.02669 0.09464 -0.06437 -0.14030 -0.55474 0.24423 -0.46709 0.24135 0.68600 0.73058 -1.36530 -0.61135 -0.83609 -0.95519 -0.51030 0.17023 0.13686 -0.02545 0.02525 0.04381 -0.10160 -0.36405 0.10349 -0.20520 -0.18252 -0.01385 0.05041 0.02107 0.00458 -0.04053 -0.03779 1 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S 0.74104 1.22736 0.97698 1.00888 1.08953 0.83593 1.79254 1.80235 1.80359 0.21084 0.20982 0.20966 0.64184 0.75610 0.77134 0.40084 0.67149 0.71421 0.74104 1.22737 0.97685 1.00864 1.09593 0.81581 1.79875 1.79899 1.80075 0.20992 0.21041 0.21002 0.71929 0.71305 0.73633 0.58624 0.58312 0.62945 1.13253 0.85913 0.98304 0.83803 1.26397 1.05791 1.05968 0.35225 0.25667 0.27899 1.13254 0.85911 0.98580 0.84308 1.27453 1.04480 1.05589 0.35032 0.25322 0.27322 1.17447 0.81383 0.79171 0.46780 0.92528 0.82786 0.80880 0.12637 0.15645 0.18987 1.17443 0.81389 0.78727 0.44112 0.91866 0.82718 0.82059 0.11579 0.10739 0.12716 0.50807 0.34324 0.51204 0.33972 2.2864 -0.8276 2.7963 3.7056 -47.8950 -51.1451 -50.1592 3.6697 2.4168 -2.2091 1.8381 -1.4121 -0.4261 3.6697 2.4168 -2.2091 19.0010 -2.9585 -47.2343 -1.6085 7.6963 -8.7698 0.6132 -3.5026 -8.7291 -3.3242 -506.4107 -268.1069 -259.7778 -50.5763 23.0988 -63.6800 -4.8413 -0.8200 -3.8535 -143.7698 -136.2178 -83.5597 7.2961 -1.3368 -15.7260 0 0 0 0 0 0 0 0 120.15019999999998 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.1,4.1/rA:8SSO1O1C3C3HH/rB:;;;s1s3;s2s4s5;s1;s2;/rC:;;;;;;;; 0.000000 4.500976 0.000000 2.752794 3.069954 0.000000 2.942379 2.728674 3.581566 0.000000 1.836774 2.848909 1.249880 2.448681 0.000000 2.798330 1.832261 2.475340 1.245595 1.551605 0.000000 1.388839 5.205962 2.652221 4.194199 2.358744 3.757155 0.000000 4.414350 1.392340 2.207980 3.576923 2.580061 2.384130 4.746470 0.000000 4.5177803 1.4685004 1.1082644 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= 78 78 78 78 78 MxSgAt= 8 MxSgA2= 8. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 5590 LenC2= 1095 LenP2D= 3793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 6.21D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 78 78 78 78 78 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -1023.30113617304 -1022.85319685816 0.447939314884 -1023.13690841417 -0.283711556009 -1023.49853060061 -0.361622186440 -1023.50158331994 -0.003052719328 -1023.50173923413 -0.000155914195 -1023.50175882159 -0.000019587460 -1023.50175892692 -0.000000105327 -1023.50175922613 -0.000000299209 -1023.50169222814 0.000066997988 -1023.50169226342 -0.000000035275 -1023.50169226121 0.000000002204 -1023.50169226396 -0.000000002746 -1023.50169226419 -0.000000000229 -1023.50169226420 -0.000000000011 -1023.50169226419 0.000000000005 -1023.50169226 16 1.021314754032e+03 -3.112762628619e+03 7.246905738504e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191612. IVT= 38726 IEndB= 38726 NGot= 939524096 MDV= 934234951 LenX= 934234951 LenY= 934228110 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.99532886e-01 -3.25607789e-01 1.10013252e+00 1 2 3 4 5 6 7 8 16 16 8 8 6 6 1 1 0.015067238 0.037528016 0.035343513 -0.062855182 -0.020705585 0.028394670 0.027403947 -0.042721537 -0.031235041 -0.027662912 0.034747802 -0.026243296 -0.016902410 0.026483968 -0.005954617 0.025943140 -0.022595194 -0.004293388 0.022004857 -0.005236355 -0.001050076 0.017001322 -0.007501115 0.005038237 0.062855182 0.026919157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1023.53874315796 -1023.53883551940 -0.000092361444 -1023.53881004919 0.000025470214 -1023.53884078630 -0.000030737115 -1023.53884216588 -0.000001379577 -1023.53881537256 0.000026793315 -1023.53881488062 0.000000491942 -1023.53881547011 -0.000000589488 -1023.53881545192 0.000000018190 -1023.53881548929 -0.000000037367 -1023.53881549145 -0.000000002164 -1023.53881549156 -0.000000000115 -1023.53881549158 -0.000000000018 -1023.53881549158 -0.000000000002 -1023.53881549 14 1.020480743983e+03 -3.076687857721e+03 7.073117403071e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191612. IVT= 38726 IEndB= 38726 NGot= 939524096 MDV= 934234951 LenX= 934234951 LenY= 934228110 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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 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 V V V V V V -88.142947 -88.132184 -18.824976 -18.812297 -10.059686 -10.051778 -7.744763 -7.734594 -5.767197 -5.762096 -5.756541 -5.755312 -5.752091 -5.745298 -1.025949 -1.008764 -0.754281 -0.746536 -0.628470 -0.500809 -0.468467 -0.441486 -0.431937 -0.407923 -0.373477 -0.369051 -0.350187 -0.297037 -0.272510 -0.262500 -0.247923 -0.155267 -0.048606 -0.040661 -0.028016 0.003205 0.027980 0.122827 0.195965 0.236463 0.248065 0.299594 0.319835 0.337518 0.421996 0.438410 0.462940 0.468251 0.492352 0.503104 0.531134 0.539327 0.565492 0.601725 0.675649 0.682267 0.708380 0.719427 0.780357 0.782931 0.805179 0.889531 0.926251 0.954403 1.557249 1.598761 5.039622 5.053641 5.071140 5.091806 5.111284 5.129996 7.209533 7.350440 22.290466 22.462904 41.452295 41.475569 191.428186 191.595104 121.096018 121.095908 29.116800 29.116643 15.956209 15.956168 18.391321 18.390509 17.452694 17.460103 17.452624 17.471227 17.458929 17.470303 2.629509 2.727719 2.261300 2.176957 2.000167 1.917717 1.857323 2.294642 1.487387 2.253880 1.949926 2.019576 1.960902 2.366044 1.940190 2.032050 2.479627 2.205461 2.264208 2.316181 1.618395 2.047523 2.515112 1.622560 2.711384 1.529812 1.349124 1.799888 1.300849 1.625876 2.995586 2.695244 3.235384 3.384481 2.733572 2.363690 2.696523 2.516934 2.439914 2.232181 2.745691 2.682555 2.716615 2.630865 2.614412 2.497858 2.643857 2.721180 2.728373 2.768076 5.092655 5.126494 13.840367 13.840186 13.889527 13.885089 13.876103 13.868355 29.655895 29.730760 57.417112 57.381016 105.846425 105.845685 495.005546 495.187527 1.020480743983D+03 PT326.900S 2017-06-16T03:59:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 S S O O C C H H 0.135647 0.138052 -0.082206 -0.072515 -0.282423 -0.133484 0.148693 0.148237 0.00000 -10.05178 -7.74476 -7.73459 -5.76720 -5.76210 -5.75654 -5.75531 -5.75209 -5.74530 -1.02595 -1.00876 -0.75428 -0.74654 -0.62847 -0.50081 -0.46847 -0.44149 -0.43194 -0.40792 -0.37348 -0.36905 -0.35019 -0.29704 -0.27251 -0.26250 -0.24792 -0.15527 -0.04861 -0.04066 -0.02802 0.00321 0.02798 0.12283 0.19597 0.23646 0.24806 0.29959 0.31983 0.33752 0.42200 0.43841 0.46294 0.46825 0.49235 0.50310 0.53113 0.53933 0.56549 0.60173 0.67565 0.68227 0.70838 0.71943 0.78036 0.78293 0.80518 0.88953 0.92625 0.95440 1.55725 1.59876 5.03962 5.05364 5.07114 5.09181 5.11128 5.13000 7.20953 7.35044 22.29047 22.46290 41.45230 41.47557 191.42819 191.59510 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 71 72 73 74 75 76 77 78 79 80 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|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|V|V|V|V|V|V -88.14295 -88.13218 -18.82498 -18.81230 -10.05969 -10.05178 -7.74476 -7.73459 -5.76720 -5.76210 -5.75654 -5.75531 -5.75209 -5.74530 -1.02595 -1.00876 -0.75428 -0.74654 -0.62847 -0.50081 -0.46847 -0.44149 -0.43194 -0.40792 -0.37348 -0.36905 -0.35019 -0.29704 -0.27251 -0.26250 -0.24792 -0.15527 -0.04861 -0.04066 -0.02802 0.00321 0.02798 0.12283 0.19597 0.23646 0.24806 0.29959 0.31983 0.33752 0.42200 0.43841 0.46294 0.46825 0.49235 0.50310 0.53113 0.53933 0.56549 0.60173 0.67565 0.68227 0.70838 0.71943 0.78036 0.78293 0.80518 0.88953 0.92625 0.95440 1.55725 1.59876 5.03962 5.05364 5.07114 5.09181 5.11128 5.13000 7.20953 7.35044 22.29047 22.46290 41.45230 41.47557 191.42819 191.59510 0.39616 0.00003 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00018 0.00007 -0.00195 0.00000 0.00000 0.00000 0.00000 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S 0.74110 1.22727 0.97828 1.00803 1.09988 0.87296 1.79039 1.79719 1.80711 0.21149 0.21053 0.20978 0.60623 0.68994 0.80685 0.38874 0.55527 0.89090 0.74108 1.22730 0.97793 1.00818 1.09479 0.85894 1.79733 1.79167 1.80649 0.21029 0.21138 0.20997 0.69625 0.61953 0.79798 0.60036 0.38940 0.88558 1.13259 0.85908 0.98309 0.85867 1.27485 1.07947 1.00175 0.38612 0.22232 0.34528 1.13260 0.85906 0.98720 0.85756 1.28767 1.07798 0.98581 0.38086 0.21050 0.32950 1.17475 0.81388 0.79455 0.51685 0.88313 0.84765 0.70920 0.09350 0.10052 0.20544 1.17470 0.81395 0.79069 0.52109 0.87369 0.85794 0.72563 0.08924 0.05822 0.19416 0.48904 0.36598 0.48002 0.35782 Mulliken charges: 1 1 2 3 4 5 6 7 8 S S O O C C H H 0.108044 0.075538 -0.143212 -0.108729 -0.139479 -0.099300 0.144976 0.162162 0.00000 8.42296434e-01 -4.76794445e-01 1.84009101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1409 -1.2119 0.4677 2.5042 -47.3521 -51.6646 -49.6859 5.3080 -0.6971 0.6123 2.2154 -2.0970 -0.1184 5.3080 -0.6971 0.6123 23.5352 -19.1012 -33.6637 -4.7468 6.9210 -10.9802 -2.4941 -2.5208 -8.7086 2.6445 -661.1428 -443.2808 -89.7607 -116.1416 16.4566 -123.4826 32.3243 12.2825 39.6502 -201.0084 -141.0714 -91.5156 17.5420 -4.2409 -48.7171 0 -1023.5388155 8.618E-9 3.974E-4 1.6471182,-1.5590992,-0.088019,3.9463794,-0.518309,0.4552388 C01 [X(C2H2O2S2)] 0.8422964 -0.4767944 0.1840091 @ -0.000242171 -0.000649406 0.000187166 -0.000454588 -0.000417301 0.000073327 0.000342752 -0.000370457 0.000262845 0.000036193 -0.000292054 0.000116760 -0.000413946 0.001000596 -0.000588249 0.000794518 0.000538983 -0.000041406 -0.000063007 0.000086910 0.000001027 0.000000248 0.000102728 -0.000011471 120.15019999999998 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.1,4.1/rA:8SSO1O1C3C3HH/rB:;;;s1s3;s2s4s5;s1;s2;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000088444 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2H2O2S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.15019999999998 0 1 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.1,4.1/rA:8SSO1O1C3C3HH/rB:;;;s1s3;s2s4s5;s1;s2;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10036.inp" -scrdir="/scratch/" chk=000088444-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 000088444 1 2 3 4 5 6 7 8 32 32 16 16 12 12 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001013 0.000403 0.006302 0.002610 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.595422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 325.3565461396 80 176 80 31 31 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 120.15019999999998 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.1,4.1/rA:8SSO1O1C3C3HH/rB:;;;s1s3;s2s4s5;s1;s2;/rC:;;;;;;;; 0.000000 4.500976 0.000000 2.752794 3.069954 0.000000 2.942379 2.728675 3.581566 0.000000 1.836774 2.848909 1.249881 2.448681 0.000000 2.798331 1.832261 2.475339 1.245595 1.551605 0.000000 1.388839 5.205962 2.652221 4.194198 2.358744 3.757155 0.000000 4.414350 1.392340 2.207979 3.576924 2.580062 2.384130 4.746470 0.000000 C2H2O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 120.15019999999998 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.1,4.1/rA:8SSO1O1C3C3HH/rB:;;;s1s3;s2s4s5;s1;s2;/rC:;;;;;;;; 4.5177805 1.4685003 1.1082644 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= 1176 NPrTT= 5590 LenC2= 1095 LenP2D= 3793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 6.21D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 78 78 78 78 78 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -1023.34619540205 -1022.90430388954 0.441891512511 -1023.16737226920 -0.263068379659 -1023.53429661815 -0.366924348948 -1023.53552727305 -0.001230654898 -1023.53851982301 -0.002992549960 -1023.53875088976 -0.000231066758 -1023.53880407821 -0.000053188442 -1023.53880525582 -0.000001177618 -1023.53882650090 -0.000021245079 -1023.53882655130 -0.000000050399 -1023.53882636739 0.000000183915 -1023.53882657322 -0.000000205833 -1023.53882657433 -0.000000001110 -1023.53882657460 -0.000000000267 -1023.53882657464 -0.000000000039 -1023.53882657464 -0.000000000001 -1023.53882657464 -0.000000000004 -1023.53882657 18 1.020480751395e+03 -3.076687819274e+03 7.073116951647e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6191900. IVT= 39014 IEndB= 39014 NGot= 4160749568 MDV= 4155460135 LenX= 4155460135 LenY= 4155453294 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6153902. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 5.63D-15 3.70D-09 XBig12= 2.89D+02 1.12D+01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.63D-15 3.70D-09 XBig12= 7.88D+01 2.49D+00. 24 vectors produced by pass 2 Test12= 5.63D-15 3.70D-09 XBig12= 7.10D-01 2.26D-01. 24 vectors produced by pass 3 Test12= 5.63D-15 3.70D-09 XBig12= 1.98D-03 8.45D-03. 24 vectors produced by pass 4 Test12= 5.63D-15 3.70D-09 XBig12= 4.64D-06 3.69D-04. 7 vectors produced by pass 5 Test12= 5.63D-15 3.70D-09 XBig12= 1.39D-09 8.25D-06. 2 vectors produced by pass 6 Test12= 5.63D-15 3.70D-09 XBig12= 8.81D-13 1.77D-07. 1 vectors produced by pass 7 Test12= 5.63D-15 3.70D-09 XBig12= 3.63D-16 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 130 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.583 -11.012 63.473 0.026 0.014 21.986 210.286 -65.960 176.125 0.057 0.054 29.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT69S 2017-06-16T03:59:50.000+02:00 -88.14295 -88.13218 -18.82497 -18.81230 -10.05969 -10.05178 -7.74476 -7.73459 -5.76720 -5.76210 -5.75654 -5.75531 -5.75209 -5.74530 -1.02595 -1.00876 -0.75428 -0.74654 -0.62847 -0.50081 -0.46847 -0.44149 -0.43194 -0.40792 -0.37348 -0.36906 -0.35018 -0.29704 -0.27251 -0.26250 -0.24792 -0.15527 -0.04861 -0.04066 -0.02802 0.00321 0.02798 0.12283 0.19596 0.23646 0.24806 0.29959 0.31987 0.33755 0.42199 0.43841 0.46294 0.46825 0.49234 0.50307 0.53112 0.53930 0.56550 0.60172 0.67564 0.68226 0.70838 0.71944 0.78035 0.78291 0.80517 0.88952 0.92625 0.95439 1.55724 1.59877 5.03960 5.05363 5.07111 5.09180 5.11126 5.13001 7.20953 7.35044 22.29046 22.46290 41.45230 41.47557 191.42818 191.59510 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 S S O O C C H H 0.108017 0.075556 -0.143209 -0.108749 -0.139485 -0.099272 0.144997 0.162146 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S S O O C C 0.253014 0.237702 -0.143209 -0.108749 -0.139485 -0.099272 0.00000 4.40795012e-01 8.81133216e-01 -2.57727204e-03 9.75832784e+01 -1.10121863e+01 6.34726359e+01 2.61496404e-02 1.35910060e-02 2.19864813e+01 -5.4807 -0.0034 0.0013 0.0015 5.8515 10.3860 65.3278 191.8507 271.3873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.2799 191.8507 271.3871 350.3545 397.8577 412.3169 435.0607 441.5129 579.8613 687.6921 693.5654 820.9291 911.5717 1060.9462 1595.5681 1622.9499 2381.7602 2419.5392 16.8135 10.9476 10.5707 1.8496 18.9583 1.3469 1.4585 9.5597 6.2125 11.1518 3.5700 1.4067 1.4415 4.9960 12.5462 12.7417 1.0376 1.0376 0.0422 0.2374 0.4587 0.1338 1.7681 0.1349 0.1627 1.0979 1.2307 3.1073 1.0118 0.5585 0.7058 3.3133 18.8188 19.7736 3.4678 3.5790 3.0600 12.5237 6.0410 0.5145 0.4086 66.2143 7.2882 4.4090 13.2491 0.1889 135.4228 99.2031 86.3806 0.9287 40.6017 301.3631 5.7409 5.4757 16 16 8 8 6 6 1 1 0.00 0.00 0.33 0.00 0.00 0.33 0.00 0.00 -0.51 0.00 0.00 -0.53 0.00 0.00 -0.21 0.00 0.00 -0.22 0.00 0.00 0.29 0.00 0.00 0.27 0.19 0.24 0.00 0.07 0.20 0.00 -0.18 -0.28 0.00 -0.31 -0.28 0.00 -0.01 -0.25 0.00 -0.06 -0.23 0.00 -0.21 0.44 0.01 0.45 0.09 0.00 0.31 0.04 0.00 -0.32 -0.14 0.00 0.30 0.02 0.00 -0.26 0.08 0.00 0.12 0.00 0.00 -0.09 0.11 0.00 0.12 0.14 0.01 -0.74 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 -0.16 0.00 0.00 -0.17 0.00 0.00 0.84 0.00 0.00 -0.48 0.27 -0.18 0.00 -0.33 0.25 0.00 -0.47 -0.18 0.00 0.59 0.12 0.00 -0.05 -0.07 0.00 0.01 -0.03 0.00 0.22 -0.14 -0.05 0.11 0.11 0.02 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 -0.86 0.00 0.00 -0.48 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 0.00 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7.723726 17.784536 0.320072e+06 5.505248 12.676301 000088444 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1204 2.2396 -0.0066 2.5042 -43.8784 -55.5276 -49.5935 -0.3375 0.0160 -0.0004 5.7881 -5.8611 0.0730 -0.3375 0.0160 -0.0004 23.0093 2.7467 0.0425 -3.3252 15.8722 0.0390 0.3983 0.3280 -0.0474 0.0161 -842.7869 -325.2204 -55.5552 12.6116 0.1355 -9.1106 0.0013 0.0138 0.0007 -183.2210 -168.8021 -56.5390 0.0015 0.0164 1.5899 (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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1023.5388266 3.083E-9 4.031E-4 0.0349471 0.0416956 C01 [X(C2H2O2S2)] 0.8423044 -0.4768272 0.1840158 -0.2011569 -0.4741214 0.1092238 -0.5535115 -0.3259165 0.0264935 0.1301154 0.0327829 -0.0641871 -0.1863308 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