Gaussian 09 GINC-KIMIK2069 CBGUSER 000275658 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.20699999999994 0 1 AuxInfo=1/0/N:9,7,6,8,11,10,5,4,3,2,1/CRV:5.3,6.3,9.1,10.1/rA:21SS1O1NNCCCCC3C3HHHHHHHHHH/rB:;;;;s4;s4;s1s6;s7;s1s2s4;s3s5s9;s6;s6;s7;s7;s8;s8;s9;s9;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27746.inp" -scrdir="/scratch/" chk=000275658.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000275658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 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 0.0000000 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 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 8 10 10 11 6 7 10 11 20 21 8 12 13 9 14 15 16 17 11 18 19 1.8264 1.7769 1.6406 1.2209 1.4961 1.4831 1.3532 1.3929 1.0094 1.0034 1.5266 1.1148 1.1153 1.5375 1.1189 1.1177 1.1061 1.1055 1.513 1.1131 1.1115 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|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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 6 6 7 11 11 20 4 4 4 8 8 12 4 4 4 9 9 14 1 1 1 6 6 16 7 7 7 11 11 18 1 1 2 3 3 5 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 7 10 10 20 21 21 8 12 13 12 13 13 9 14 15 14 15 15 6 16 17 16 17 17 11 18 19 18 19 19 2 4 4 5 9 9 95.0918 118.2173 118.2405 123.427 119.581 123.5986 116.4327 109.5249 109.066 108.6756 111.3349 111.0874 107.0743 111.2121 109.0383 109.6421 109.8794 110.2294 106.7286 106.8568 109.1264 109.207 112.1704 112.2703 107.1635 110.0471 109.3826 111.0026 112.6853 108.8036 104.8257 123.2037 110.226 126.5696 119.7789 124.0435 116.1474 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|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|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 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 10 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 20 20 21 21 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 7 7 18 18 19 19 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 10 10 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 6 16 17 2 4 8 12 13 8 12 13 9 14 15 9 14 15 1 2 1 2 3 9 3 9 1 16 17 1 16 17 1 16 17 11 18 19 11 18 19 11 18 19 3 5 3 5 3 5 0.7442 -120.7506 122.4051 -179.5038 0.7721 179.0447 56.9731 -59.4337 2.8114 -119.2602 124.3331 -101.1229 137.5589 21.0415 74.9007 -46.4175 -162.9349 -2.2253 178.0621 -178.248 2.0394 2.833 -179.0842 175.4235 -6.4937 -1.9351 117.6138 -121.641 118.7681 -121.683 -0.9377 -121.9929 -2.444 118.3012 157.3133 -78.3825 36.8076 -81.8616 42.4426 157.6327 35.4899 159.7942 -85.0158 -27.6249 154.3833 -149.9982 32.01 94.1973 -83.7945 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|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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 117 126 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 21 21 21 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= 4465 NPrTT= 21580 LenC2= 4080 LenP2D= 13468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.15D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00352 0.00521 0.00747 0.00999 0.01312 0.01806 0.02147 0.03750 0.04121 0.04431 0.04557 0.04975 0.05140 0.05381 0.05570 0.05687 0.06007 0.08710 0.08985 0.09329 0.09573 0.10866 0.11740 0.12915 0.13248 0.15884 0.16056 0.18839 0.20931 0.21762 0.23108 0.23743 0.24151 0.24960 0.26105 0.26677 0.28062 0.30016 0.30904 0.31651 0.31891 0.32084 0.32137 0.32338 0.32421 0.32638 0.33052 0.33100 0.34752 0.36737 0.42066 0.46292 0.47793 0.48274 0.54830 0.90765 RFO step: Lambda=-4.47124887D-08. 1 2 0.00094213 0.00000059 0.00000066 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.59602 3.47348 3.22144 2.39324 2.80659 2.79127 2.59653 2.61516 1.92674 1.94076 2.91101 2.09601 2.08644 2.94776 2.08540 2.08539 2.07949 2.07713 2.90608 2.08905 2.08159 1.58366 2.10611 2.04297 2.10886 2.07504 2.11119 2.09696 1.86876 1.91552 1.91094 1.93551 1.94023 1.89282 1.96528 1.86327 1.89193 1.91706 1.93382 1.88971 1.82499 1.88525 1.89883 1.96087 1.95874 1.92991 1.94695 1.89058 1.94291 1.89837 1.88314 1.90107 2.13589 1.92674 2.22053 2.15212 2.15056 1.98044 0.41955 -1.67213 2.51542 2.98996 -0.15914 -2.86718 1.31384 -0.76193 0.51197 -1.59019 2.61722 -1.50549 2.67256 0.64032 1.38955 -0.71559 -2.74783 -0.17782 2.95581 -3.08146 0.05217 0.00064 -3.12897 -3.14152 0.01205 -0.56819 1.47200 -2.62349 1.52119 -2.72181 -0.53411 -2.65471 -0.61453 1.57316 -2.65016 -0.56130 1.52843 -0.57619 1.51267 -2.68078 1.51084 -2.68349 -0.59376 -1.93158 1.19805 2.26736 -0.88620 0.20766 -2.94590 -0.00001 -0.00001 0.00004 0.00002 0.00001 0.00001 0.00005 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00002 0.00003 -0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00001 -0.00006 -0.00001 0.00008 0.00000 0.00000 0.00001 0.00005 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00013 -0.00006 0.00000 -0.00012 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00002 0.00006 -0.00004 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 -0.00003 -0.00010 -0.00009 -0.00011 0.00011 0.00000 -0.00008 0.00017 0.00007 -0.00001 0.00010 0.00008 0.00005 0.00002 0.00000 -0.00008 -0.00044 -0.00051 0.00004 0.00005 0.00007 0.00003 0.00003 0.00006 0.00005 0.00006 0.00008 -0.00109 -0.00103 -0.00102 -0.00091 -0.00085 -0.00084 -0.00094 -0.00088 -0.00087 0.00090 0.00098 0.00088 0.00096 0.00087 0.00095 -0.00005 -0.00002 0.00001 0.00000 0.00004 -0.00009 0.00008 -0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00024 -0.00004 0.00001 -0.00001 0.00000 -0.00008 -0.00004 -0.00002 0.00000 0.00005 -0.00004 0.00000 0.00000 -0.00005 0.00005 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00012 0.00010 -0.00004 0.00005 0.00000 0.00004 -0.00005 0.00001 -0.00028 -0.00003 -0.00014 0.00024 0.00005 0.00018 0.00001 -0.00002 0.00001 -0.00001 0.00007 -0.00006 0.00022 0.00018 0.00014 -0.00008 -0.00017 0.00012 0.00015 0.00011 0.00011 0.00014 0.00010 0.00033 0.00032 0.00021 0.00033 0.00033 0.00022 0.00006 -0.00004 0.00005 -0.00005 0.00021 0.00056 -0.00044 -0.00009 -0.00022 -0.00017 -0.00017 -0.00022 -0.00017 -0.00017 -0.00022 -0.00016 -0.00016 0.00001 0.00012 0.00023 0.00000 0.00012 0.00023 0.00004 0.00016 0.00027 0.00097 0.00062 0.00102 0.00067 0.00065 0.00030 -0.00007 0.00001 0.00003 0.00003 0.00003 -0.00005 0.00011 -0.00006 0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00026 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 -0.00007 0.00000 0.00001 -0.00001 -0.00006 0.00008 0.00000 -0.00005 0.00005 0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00005 0.00007 0.00010 -0.00004 0.00000 -0.00025 0.00013 -0.00005 0.00006 -0.00002 0.00004 -0.00005 0.00003 -0.00032 -0.00002 -0.00012 0.00031 0.00001 0.00017 -0.00002 -0.00002 0.00003 -0.00001 0.00005 -0.00004 0.00022 0.00017 0.00012 -0.00011 -0.00022 0.00009 0.00014 0.00008 0.00001 0.00005 0.00000 0.00044 0.00032 0.00014 0.00050 0.00039 0.00021 0.00016 0.00004 0.00009 -0.00003 0.00021 0.00048 -0.00088 -0.00060 -0.00018 -0.00012 -0.00010 -0.00019 -0.00013 -0.00011 -0.00016 -0.00010 -0.00008 -0.00108 -0.00091 -0.00079 -0.00090 -0.00074 -0.00061 -0.00089 -0.00073 -0.00060 0.00187 0.00160 0.00190 0.00162 0.00152 0.00125 3.59595 3.47349 3.22146 2.39326 2.80662 2.79122 2.59664 2.61510 1.92675 1.94074 2.91105 2.09601 2.08643 2.94802 2.08539 2.08538 2.07948 2.07712 2.90597 2.08899 2.08158 1.58367 2.10610 2.04291 2.10894 2.07504 2.11114 2.09701 1.86877 1.91552 1.91093 1.93546 1.94023 1.89287 1.96535 1.86337 1.89189 1.91706 1.93357 1.88984 1.82494 1.88531 1.89881 1.96091 1.95869 1.92994 1.94663 1.89055 1.94278 1.89868 1.88315 1.90124 2.13588 1.92672 2.22056 2.15211 2.15061 1.98040 0.41976 -1.67196 2.51554 2.98985 -0.15936 -2.86709 1.31398 -0.76185 0.51198 -1.59014 2.61722 -1.50505 2.67288 0.64046 1.39005 -0.71520 -2.74762 -0.17766 2.95585 -3.08137 0.05214 0.00085 -3.12849 3.14079 0.01145 -0.56837 1.47188 -2.62360 1.52100 -2.72194 -0.53423 -2.65488 -0.61463 1.57308 -2.65124 -0.56222 1.52764 -0.57709 1.51193 -2.68139 1.50994 -2.68422 -0.59436 -1.92971 1.19964 2.26926 -0.88457 0.20918 -2.94465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.004852 0.000942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.376883e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 8 10 10 11 6 7 10 11 20 21 8 12 13 9 14 15 16 17 11 18 19 1.9029 1.8381 1.7047 1.2664 1.4852 1.4771 1.374 1.3839 1.0196 1.027 1.5404 1.1092 1.1041 1.5599 1.1035 1.1035 1.1004 1.0992 1.5378 1.1055 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 6 6 7 11 11 20 4 4 4 8 8 12 4 4 4 9 9 14 1 1 1 6 6 16 7 7 7 11 11 18 1 1 2 3 3 5 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 7 10 10 20 21 21 8 12 13 12 13 13 9 14 15 14 15 15 6 16 17 16 17 17 11 18 19 18 19 19 2 4 4 5 9 9 90.7369 120.6712 117.0537 120.8286 118.891 120.9623 120.1467 107.072 109.7511 109.489 110.8964 111.1671 108.4508 112.6025 106.7573 108.3994 109.8393 110.7995 108.2722 104.5641 108.017 108.795 112.3496 112.2275 110.5756 111.5519 108.3221 111.3204 108.7688 107.8958 108.923 122.3778 110.3939 127.2267 123.3073 123.2179 113.471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 10 10 10 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 20 20 21 21 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 7 7 18 18 19 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 8 8 8 10 10 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 6 16 17 2 4 8 12 13 8 12 13 9 14 15 9 14 15 1 2 1 2 3 9 3 9 1 16 17 1 16 17 1 16 17 11 18 19 11 18 19 11 18 19 3 5 3 5 3 24.0382 -95.8059 144.1231 171.3121 -9.1181 -164.2776 75.2774 -43.6553 29.3336 -91.1115 149.9558 -86.2582 153.1263 36.6877 79.6151 -41.0005 -157.439 -10.1886 169.3552 -176.5547 2.989 0.0368 -179.2771 180.0044 0.6905 -32.5547 84.3393 -150.3151 87.1579 -155.9481 -30.6025 -152.1039 -35.2098 90.1357 -151.8432 -32.1604 87.5725 -33.0131 86.6698 -153.5974 86.5645 -153.7527 -34.0198 -110.6716 68.643 129.9099 -50.7755 11.898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.20699999999994 AuxInfo=1/0/N:9,7,6,8,11,10,5,4,3,2,1/CRV:5.3,6.3,9.1,10.1/rA:21SS1O1NNCCCCC3C3HHHHHHHHHH/rB:;;;;s4;s4;s1s6;s7;s1s2s4;s3s5s9;s6;s6;s7;s7;s8;s8;s9;s9;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006982 0.000000 6.680806 5.657681 0.000000 2.579004 2.677359 4.152054 0.000000 7.152695 5.527495 2.262679 4.940202 0.000000 2.698768 4.022136 4.668617 1.496077 5.798925 0.000000 4.023818 3.149003 2.817435 1.483051 3.734874 2.556524 0.000000 1.826436 4.270790 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0.11320 0.24897 0.08243 0.57341 0.01321 0.10443 0.11905 -0.54451 0.11681 0.13222 -0.09303 0.43376 -0.09226 -0.14459 -0.34816 -0.04885 -0.43547 -0.03917 -0.10915 0.05627 -0.02545 -0.23097 2.30871 -0.33882 -0.43375 0.17209 -0.20687 -0.54456 1.39398 -0.46874 0.21984 -0.40265 0.07526 0.04365 -0.42654 0.35923 0.16795 0.26812 0.00626 0.00373 0.61820 0.02466 0.15629 -0.19541 -0.00309 0.00065 -0.01055 -0.01380 -0.00476 0.00648 -0.02182 -0.00172 0.01199 -0.03205 -0.00478 -0.03591 -0.00338 0.01539 -0.03161 -0.00231 -0.00957 -0.00486 -0.00025 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74107 1.22731 0.97811 1.00740 1.08856 0.84008 1.79643 1.79127 1.80859 0.21066 0.21168 0.20907 0.68062 0.61442 0.83286 0.48813 0.31680 0.83473 0.74101 1.22741 0.97683 1.00957 1.06235 0.85869 1.80638 1.79178 1.79969 0.21017 0.21307 0.21169 0.79492 0.60199 0.70119 0.82922 0.32307 0.76322 1.13243 0.85928 0.97025 0.83193 1.30014 1.04278 1.07291 0.43588 0.31470 0.27483 1.15921 0.83111 0.82688 0.64079 0.97526 0.95746 1.14190 0.12918 0.02057 0.33800 1.15914 0.83128 0.82826 0.71857 0.98040 1.11395 1.05199 0.20937 0.42231 0.30745 1.17434 0.81425 0.73630 0.59503 0.86673 0.80345 0.95690 0.06378 0.07483 0.19882 1.17433 0.81427 0.73180 0.65403 0.74368 0.98254 0.90182 0.02529 0.23372 0.12525 1.17422 0.81425 0.71495 0.79028 0.88991 0.85829 0.94439 0.13296 0.13739 0.28633 1.17422 0.81421 0.72734 0.63007 0.86475 0.93930 0.89223 0.08782 0.24115 0.13696 1.17446 0.81413 0.78422 0.60362 0.86380 0.93613 0.78997 0.22108 0.10750 0.27093 1.17455 0.81412 0.79528 0.22066 0.90308 0.77257 0.81170 0.10315 0.11596 0.05971 0.51059 0.25035 0.50989 0.24379 0.50236 0.23373 0.50283 0.23824 0.50913 0.20623 0.50930 0.21030 0.50293 0.22874 0.50478 0.24610 0.49378 0.17380 0.50052 0.18559 -1.2671 -3.4811 -1.1217 3.8706 -76.2091 -85.3008 -78.6992 -19.1736 14.0596 1.4998 3.8606 -5.2311 1.3705 -19.1736 14.0596 1.4998 -148.1047 -44.2053 42.8043 -24.7247 -9.5171 -18.5183 -40.4104 -6.9487 15.3420 0.9761 -2563.7820 -829.9220 -277.7695 -242.7728 193.9307 -136.9701 102.6266 30.5245 82.9952 -632.3458 -508.5853 -178.4486 30.2941 15.9076 -57.6298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.20699999999994 AuxInfo=1/0/N:9,7,6,8,11,10,5,4,3,2,1/CRV:5.3,6.3,9.1,10.1/rA:21SS1O1NNCCCCC3C3HHHHHHHHHH/rB:;;;;s4;s4;s1s6;s7;s1s2s4;s3s5s9;s6;s6;s7;s7;s8;s8;s9;s9;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.104911 0.000000 7.228688 5.475714 0.000000 2.650791 2.761890 4.836670 0.000000 6.126542 3.641071 2.333203 4.166036 0.000000 2.732832 4.075821 5.682742 1.485182 5.451647 0.000000 4.076872 3.164275 3.489796 1.477075 3.075908 2.574024 0.000000 1.902934 4.337306 7.109635 2.433519 6.566885 1.540441 3.824261 0.000000 4.806236 3.614803 2.470358 2.527066 2.444439 3.390901 1.559886 4.737683 0.000000 1.838088 1.704710 5.555006 1.374023 4.333849 2.439264 2.479889 2.662647 3.253597 0.000000 6.092566 4.213170 1.266447 3.820204 1.383881 4.849086 2.561358 6.171107 1.537829 4.376847 0.000000 3.179122 4.495048 5.553819 2.132926 5.550889 1.109162 2.976567 2.195915 3.271158 2.968444 4.802590 0.000000 3.694476 4.861563 5.723154 2.125783 5.798206 1.104099 2.753262 2.195512 3.719542 3.305850 5.063313 1.795671 0.000000 4.377837 2.777342 3.631333 2.083147 2.661736 3.416660 1.103548 4.425442 2.195335 2.621796 2.622959 3.963805 3.601506 0.000000 4.726518 4.193858 3.640452 2.104410 3.786764 2.693490 1.103541 4.040557 2.207619 3.342013 3.044140 3.155638 2.411059 1.788649 0.000000 2.475366 4.736768 7.616411 2.915810 7.031301 2.207499 4.195056 1.100419 5.359500 3.162465 6.696382 3.095045 2.437553 4.637920 4.255259 0.000000 2.485381 5.222454 7.802777 3.359135 7.410017 2.205032 4.704090 1.099170 5.422302 3.572348 6.921039 2.413560 2.765137 5.411657 4.871202 1.808113 0.000000 4.322384 3.104225 3.214852 2.581464 2.646329 3.471228 2.177040 4.606384 1.105480 2.884188 2.163557 3.219491 4.091522 2.694345 3.064994 5.365373 5.221945 0.000000 5.286420 4.598221 2.579396 3.030687 3.348620 3.433879 2.212705 4.901401 1.101528 3.969940 2.149266 3.063036 3.607224 3.080660 2.428059 5.579284 5.422483 1.795899 0.000000 7.083725 4.430241 2.577266 5.146512 1.019587 6.443683 4.002101 7.557978 3.391156 5.283482 2.078005 6.555315 6.738022 3.481172 4.605618 7.980265 8.418919 3.624980 4.198537 0.000000 5.371027 2.676507 3.249630 3.722271 1.027006 5.109888 2.933028 6.040795 2.579793 3.602923 2.105295 5.289492 5.597202 2.398203 3.841892 6.499004 6.911795 2.476920 3.633531 1.773715 0.000000 1.5559023 0.4645960 0.3727387 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= 142 142 142 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 21580 LenC2= 4095 LenP2D= 13521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.17D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1214.60763086558 -1214.54384323347 0.063787632115 -1214.73619151090 -0.192348277431 -1214.68192113219 0.054270378715 -1214.78872547252 -0.106804340336 -1214.80520771581 -0.016482243284 -1214.80564180355 -0.000434087740 -1214.80572871692 -0.000086913374 -1214.80574386945 -0.000015152532 -1214.80574650470 -0.000002635247 -1214.80573605896 0.000010445745 -1214.80573627510 -0.000000216146 -1214.80573614523 0.000000129876 -1214.80573630792 -0.000000162693 -1214.80573631184 -0.000000003918 -1214.80573631195 -0.000000000116 -1214.80573631196 -0.000000000005 -1214.80573631198 -0.000000000026 -1214.80573631198 0.000000000002 -1214.80573631 19 1.211268949310e+03 -4.458417861882e+03 1.237869467425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.98519642e-01 -1.36956200e+00 -4.41302674e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.032479988 0.016902640 -0.014973666 -0.011471200 0.041571008 -0.008885259 -0.011091203 -0.039125607 0.055228468 -0.010421149 -0.023471271 0.013069739 0.006017311 0.001289460 0.001704512 -0.020734542 -0.004270467 0.008530651 0.005295795 0.002097824 0.008369623 0.012378783 -0.022532234 0.003948884 0.006681397 0.008593031 -0.009145129 -0.002051981 -0.016758589 0.006198221 -0.006559229 0.031183842 -0.049477570 0.001765409 0.003284735 0.002353247 -0.000264623 0.001615963 -0.005244123 0.002834559 -0.005937315 -0.005505591 0.003670328 0.004062272 -0.007548152 -0.003165153 0.001531492 -0.001322935 -0.002199769 0.002161404 0.001421296 -0.001676805 -0.003839141 0.003026705 -0.000593780 -0.001393856 0.003915877 -0.007788415 -0.005648610 0.004937925 0.006894278 0.008683417 -0.010602724 0.055228468 0.015430409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1214.82112283912 -1214.82116587956 -0.000043040431 -1214.82116411827 0.000001761282 -1214.82116632102 -0.000002202747 -1214.82116635477 -0.000000033754 -1214.82116637988 -0.000000025102 -1214.82116638081 -0.000000000938 -1214.82116638103 -0.000000000220 -1214.82116638104 -0.000000000010 -1214.82116638106 -0.000000000012 -1214.82116638 10 1.210723150939e+03 -4.460024482497e+03 1.238710599555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 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 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 -88.118732 -88.055870 -18.729624 -14.073979 -14.013661 -10.012919 -10.003460 -9.980593 -9.962287 -9.962186 -9.917804 -7.719663 -7.657682 -5.742723 -5.738136 -5.728994 -5.681407 -5.673664 -5.668796 -0.940309 -0.924994 -0.822064 -0.770682 -0.739593 -0.706572 -0.648355 -0.624310 -0.591659 -0.532102 -0.507466 -0.487813 -0.482293 -0.461523 -0.429608 -0.425716 -0.401514 -0.392996 -0.379160 -0.375234 -0.350675 -0.343769 -0.335952 -0.328356 -0.319932 -0.313511 -0.228746 -0.224593 -0.213451 -0.200380 -0.196796 -0.074169 -0.040629 -0.023850 0.000681 0.050111 0.061448 0.063935 0.079508 0.088207 0.098058 0.104262 0.127220 0.128031 0.133522 0.144087 0.154280 0.166637 0.178765 0.194221 0.208818 0.217852 0.239511 0.246828 0.254379 0.266984 0.276087 0.279361 0.306051 0.313904 0.325174 0.340062 0.348846 0.360730 0.368360 0.381524 0.400214 0.408126 0.423611 0.448238 0.479290 0.496819 0.504858 0.514151 0.523320 0.566065 0.571200 0.592128 0.609008 0.623544 0.653520 0.697389 0.699539 0.720148 0.759679 0.794027 0.802261 0.828065 0.838874 0.857709 0.879393 0.901392 0.907176 0.975587 1.006361 1.013219 1.044115 1.066792 1.073644 1.108558 1.137352 1.162973 1.210812 1.233876 1.283630 1.368117 1.406088 1.666812 5.093757 5.105403 5.132108 5.167666 5.191359 5.224401 7.328844 7.472861 22.373430 22.420426 22.476514 22.543029 22.585315 22.630250 31.443961 31.447515 41.552728 191.560305 191.730280 121.096015 121.096115 29.117870 22.046584 22.046012 15.958050 15.959034 15.958282 15.956649 15.958449 15.955851 18.392754 18.391529 17.453948 17.459737 17.473166 17.450116 17.464052 17.469170 2.487683 1.842582 2.118631 1.685458 1.772171 1.703807 2.202749 1.596708 1.699138 1.649669 1.623307 1.301760 1.214217 1.303064 1.221459 1.584138 1.314092 1.518796 1.411908 1.226641 1.649409 1.753563 2.058983 1.521477 1.475277 1.758943 1.873901 1.989322 1.872320 1.957233 2.269785 1.950053 1.994776 2.144688 2.431132 1.268817 1.421926 1.895467 1.336265 1.269496 1.628437 1.266038 1.370577 1.384513 1.523819 1.226539 1.355893 1.474162 1.397263 1.572284 1.798079 1.436966 1.447151 1.461966 1.303535 1.499308 1.532698 1.573372 2.235407 1.522783 1.441469 2.073955 2.130374 1.602066 1.521218 2.327297 2.498560 2.568592 2.190280 2.332426 2.100381 3.004316 2.392183 2.602139 2.637154 2.516809 2.562940 2.467133 2.506900 2.504892 2.409287 2.549007 2.602285 2.544237 2.575129 2.776124 2.861057 2.790628 2.749236 3.031474 3.025060 3.010801 2.931160 2.869300 2.603067 2.981765 2.589401 2.723043 2.820205 2.800761 2.744443 2.984644 2.731564 2.942985 3.091582 3.393331 3.378228 5.138637 13.841694 13.889494 13.853786 13.885551 13.888042 13.869448 29.698108 29.789535 57.399186 57.404690 57.408581 57.398645 57.384382 57.381085 80.072920 80.074029 105.845712 495.104112 495.272699 1.210723150939D+03 PT2775S 2018-03-20T05:50:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O N N C C C C C C H H H H H H H H H H 0.322215 0.077768 -0.235121 -0.020364 -0.622721 -0.284425 -0.386710 -0.742967 -0.508061 -0.565847 0.229205 0.239057 0.246319 0.263911 0.258932 0.284641 0.280401 0.268327 0.249128 0.332423 0.313887 0.00000 -10.01292 -10.00346 -9.98059 -9.96229 -9.96219 -9.91780 -7.71966 -7.65768 -5.74272 -5.73814 -5.72899 -5.68141 -5.67366 -5.66880 -0.94031 -0.92499 -0.82206 -0.77068 -0.73959 -0.70657 -0.64835 -0.62431 -0.59166 -0.53210 -0.50747 -0.48781 -0.48229 -0.46152 -0.42961 -0.42572 -0.40151 -0.39300 -0.37916 -0.37523 -0.35068 -0.34377 -0.33595 -0.32836 -0.31993 -0.31351 -0.22875 -0.22459 -0.21345 -0.20038 -0.19680 -0.07417 -0.04063 -0.02385 0.00068 0.05011 0.06145 0.06394 0.07951 0.08821 0.09806 0.10426 0.12722 0.12803 0.13352 0.14409 0.15428 0.16664 0.17876 0.19422 0.20882 0.21785 0.23951 0.24683 0.25438 0.26698 0.27609 0.27936 0.30605 0.31390 0.32517 0.34006 0.34885 0.36073 0.36836 0.38152 0.40021 0.40813 0.42361 0.44824 0.47929 0.49682 0.50486 0.51415 0.52332 0.56607 0.57120 0.59213 0.60901 0.62354 0.65352 0.69739 0.69954 0.72015 0.75968 0.79403 0.80226 0.82807 0.83887 0.85771 0.87939 0.90139 0.90718 0.97559 1.00636 1.01322 1.04412 1.06679 1.07364 1.10856 1.13735 1.16297 1.21081 1.23388 1.28363 1.36812 1.40609 1.66681 5.09376 5.10540 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74111 1.22724 0.97900 1.00701 1.09450 0.85786 1.79262 1.79774 1.80346 0.21163 0.21096 0.21011 0.62590 0.69159 0.76383 0.41749 0.56133 0.72031 0.74104 1.22737 0.97752 1.00897 1.06674 0.87697 1.80184 1.79408 1.79999 0.21080 0.21252 0.21170 0.73664 0.63220 0.70349 0.71272 0.49183 0.77584 1.13253 0.85920 0.97443 0.84925 1.14157 1.20975 1.02473 0.30169 0.38741 0.37793 1.15924 0.83108 0.82986 0.64735 0.97934 0.97132 1.11323 0.12475 0.04418 0.30096 1.15915 0.83129 0.82727 0.72487 1.00793 0.96976 1.15940 0.23062 0.17316 0.51817 1.17433 0.81425 0.73735 0.59968 0.82550 0.83682 0.97024 0.03393 0.07814 0.21111 1.17434 0.81422 0.73556 0.64459 0.75007 0.97977 0.89952 0.03119 0.25364 0.13472 1.17432 0.81421 0.71762 0.79403 0.89739 0.84754 0.90261 0.12157 0.18265 0.24391 1.17426 0.81419 0.72878 0.64186 0.86011 0.93297 0.88946 0.07641 0.21918 0.14657 1.17462 0.81412 0.77699 0.63905 0.86341 0.87138 0.77209 0.19582 0.13867 0.24423 1.17461 0.81414 0.79316 0.24106 0.89222 0.83651 0.72953 0.10104 0.05979 0.15937 0.51093 0.23902 0.51215 0.24835 0.50760 0.21367 0.51422 0.24767 0.50992 0.20029 0.50790 0.22213 0.50637 0.24264 0.51079 0.24590 0.48934 0.17915 0.47875 0.18540 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O N N C C C C C C H H H H H H H H H H 0.286314 0.017749 -0.258493 -0.001330 -0.601618 -0.281365 -0.417622 -0.695841 -0.483794 -0.490382 0.198563 0.250054 0.239500 0.278732 0.238113 0.289790 0.269965 0.250986 0.243314 0.331510 0.335854 0.00000 1.53977012e+00 -9.53646311e-01 6.95381523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9137 -2.4239 1.7675 4.9312 -91.4058 -81.9137 -81.6616 -21.2776 5.0631 1.2136 -6.4121 3.0800 3.3321 -21.2776 5.0631 1.2136 63.8765 -35.2182 98.5383 -6.9962 32.0559 31.0532 -12.3111 -13.6836 33.5332 4.0752 -2917.5072 -785.4159 -338.8120 -367.3955 93.8322 -107.8221 131.2341 60.0801 125.9555 -578.0803 -510.2556 -185.8953 38.5945 27.6753 -17.8382 0 -1214.8211664 4.948E-9 2.291E-5 -4.7672319,2.2899117,2.4773203,-15.819376,3.7643185,0.9022574 C01 [X(C6H10N2O1S2)] 1.5397701 -0.9536463 0.6953815 @ -0.000013222 -0.000007580 0.000007128 -0.000004385 0.000040586 -0.000007558 -0.000011868 -0.000011856 0.000010898 -0.000022021 -0.000033119 0.000029865 -0.000015603 -0.000024508 -0.000011510 -0.000012366 -0.000010700 -0.000002517 0.000041352 0.000050695 0.000054417 0.000026228 0.000023808 0.000009626 -0.000054572 -0.000023861 -0.000096252 0.000042664 -0.000002815 0.000002752 0.000015120 0.000023466 -0.000013846 0.000003213 0.000002618 -0.000001550 0.000001922 0.000003980 -0.000003381 -0.000011854 -0.000006503 0.000001570 -0.000002576 -0.000014474 -0.000022152 -0.000002819 -0.000003089 0.000003442 -0.000003559 0.000002935 0.000003559 0.000005234 0.000001857 0.000020814 -0.000005100 0.000000991 0.000008170 -0.000007317 -0.000009835 0.000001447 0.000031529 -0.000002595 0.000005079 180.20699999999994 AuxInfo=1/0/N:9,7,6,8,11,10,5,4,3,2,1/CRV:5.3,6.3,9.1,10.1/rA:21SS1O1NNCCCCC3C3HHHHHHHHHH/rB:;;;;s4;s4;s1s6;s7;s1s2s4;s3s5s9;s6;s6;s7;s7;s8;s8;s9;s9;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000275658 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10N2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.20699999999994 0 1 AuxInfo=1/0/N:9,7,6,8,11,10,5,4,3,2,1/CRV:5.3,6.3,9.1,10.1/rA:21SS1O1NNCCCCC3C3HHHHHHHHHH/rB:;;;;s4;s4;s1s6;s7;s1s2s4;s3s5s9;s6;s6;s7;s7;s8;s8;s9;s9;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28924.inp" -scrdir="/scratch/" chk=000275658-Freq.chk nprocshared=4 mem=3GB #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 000275658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 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 0.0000000 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| 0.000192 0.000055 0.010294 0.003971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.236048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 795.7695647214 146 328 146 50 50 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.20699999999994 AuxInfo=1/0/N:9,7,6,8,11,10,5,4,3,2,1/CRV:5.3,6.3,9.1,10.1/rA:21SS1O1NNCCCCC3C3HHHHHHHHHH/rB:;;;;s4;s4;s1s6;s7;s1s2s4;s3s5s9;s6;s6;s7;s7;s8;s8;s9;s9;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.104911 0.000000 7.228688 5.475715 0.000000 2.650790 2.761890 4.836670 0.000000 6.126542 3.641071 2.333203 4.166036 0.000000 2.732832 4.075821 5.682742 1.485183 5.451647 0.000000 4.076872 3.164276 3.489796 1.477075 3.075908 2.574024 0.000000 1.902934 4.337306 7.109635 2.433520 6.566885 1.540441 3.824261 0.000000 4.806236 3.614804 2.470358 2.527066 2.444439 3.390901 1.559886 4.737683 0.000000 1.838087 1.704710 5.555006 1.374023 4.333849 2.439264 2.479890 2.662647 3.253598 0.000000 6.092566 4.213171 1.266447 3.820204 1.383881 4.849086 2.561358 6.171107 1.537829 4.376848 0.000000 3.179122 4.495048 5.553819 2.132927 5.550889 1.109163 2.976567 2.195915 3.271158 2.968445 4.802590 0.000000 3.694475 4.861562 5.723154 2.125783 5.798207 1.104098 2.753262 2.195511 3.719542 3.305850 5.063314 1.795672 0.000000 4.377837 2.777342 3.631333 2.083147 2.661737 3.416660 1.103549 4.425443 2.195335 2.621797 2.622959 3.963806 3.601506 0.000000 4.726518 4.193859 3.640452 2.104411 3.786764 2.693490 1.103541 4.040557 2.207619 3.342014 3.044140 3.155639 2.411060 1.788650 0.000000 2.475366 4.736768 7.616411 2.915810 7.031301 2.207498 4.195056 1.100419 5.359500 3.162464 6.696382 3.095046 2.437552 4.637920 4.255259 0.000000 2.485380 5.222453 7.802777 3.359134 7.410017 2.205032 4.704090 1.099169 5.422302 3.572348 6.921039 2.413561 2.765136 5.411657 4.871201 1.808112 0.000000 4.322383 3.104225 3.214852 2.581464 2.646330 3.471227 2.177040 4.606384 1.105480 2.884189 2.163557 3.219491 4.091522 2.694346 3.064995 5.365372 5.221944 0.000000 5.286419 4.598221 2.579396 3.030687 3.348621 3.433878 2.212705 4.901401 1.101528 3.969941 2.149266 3.063036 3.607224 3.080661 2.428059 5.579284 5.422482 1.795899 0.000000 7.083725 4.430242 2.577266 5.146512 1.019587 6.443682 4.002101 7.557978 3.391156 5.283482 2.078005 6.555315 6.738023 3.481172 4.605618 7.980265 8.418919 3.624981 4.198537 0.000000 5.371026 2.676507 3.249631 3.722271 1.027007 5.109888 2.933028 6.040795 2.579793 3.602923 2.105295 5.289492 5.597202 2.398202 3.841893 6.499004 6.911794 2.476920 3.633531 1.773716 0.000000 C6H10N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.20699999999994 AuxInfo=1/0/N:9,7,6,8,11,10,5,4,3,2,1/CRV:5.3,6.3,9.1,10.1/rA:21SS1O1NNCCCCC3C3HHHHHHHHHH/rB:;;;;s4;s4;s1s6;s7;s1s2s4;s3s5s9;s6;s6;s7;s7;s8;s8;s9;s9;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5559022 0.4645960 0.3727387 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= 4465 NPrTT= 21580 LenC2= 4095 LenP2D= 13521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.17D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1214.61969157809 -1213.98385958388 0.635831994209 -1214.55890915580 -0.575049571915 -1214.80227573088 -0.243366575085 -1214.80582909996 -0.003553369081 -1214.81912360704 -0.013294507075 -1214.81992268200 -0.000799074967 -1214.82080338090 -0.000880698892 -1214.82109255492 -0.000289174026 -1214.82126398976 -0.000171434840 -1214.82128703479 -0.000023045024 -1214.82128818704 -0.000001152256 -1214.82120480018 0.000083386860 -1214.82120502660 -0.000000226423 -1214.82120497726 0.000000049345 -1214.82120503627 -0.000000059008 -1214.82120503973 -0.000000003460 -1214.82120503988 -0.000000000150 -1214.82120503991 -0.000000000035 -1214.82120503991 0.000000000000 -1214.82120504 20 1.210722950284e+03 -4.460023965547e+03 1.238710245501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177097. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.27D-15 1.52D-09 XBig12= 3.12D+02 1.02D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.27D-15 1.52D-09 XBig12= 1.26D+02 2.55D+00. 63 vectors produced by pass 2 Test12= 7.27D-15 1.52D-09 XBig12= 7.14D-01 1.13D-01. 63 vectors produced by pass 3 Test12= 7.27D-15 1.52D-09 XBig12= 5.28D-04 2.50D-03. 43 vectors produced by pass 4 Test12= 7.27D-15 1.52D-09 XBig12= 6.98D-08 3.53D-05. 5 vectors produced by pass 5 Test12= 7.27D-15 1.52D-09 XBig12= 8.98D-12 4.42D-07. 2 vectors produced by pass 6 Test12= 7.27D-15 1.52D-09 XBig12= 1.51D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 302 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.327 -9.685 130.726 -6.221 -0.838 65.352 243.426 -21.685 300.622 -19.195 -5.105 107.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT656.700S 2018-03-20T05:53:50.000+01:00 -88.11875 -88.05588 -18.72963 -14.07398 -14.01366 -10.01293 -10.00346 -9.98059 -9.96229 -9.96219 -9.91780 -7.71968 -7.65769 -5.74274 -5.73815 -5.72901 -5.68141 -5.67367 -5.66881 -0.94031 -0.92500 -0.82206 -0.77069 -0.73959 -0.70657 -0.64836 -0.62431 -0.59166 -0.53210 -0.50747 -0.48781 -0.48229 -0.46153 -0.42961 -0.42572 -0.40152 -0.39300 -0.37916 -0.37523 -0.35068 -0.34377 -0.33595 -0.32836 -0.31993 -0.31352 -0.22875 -0.22459 -0.21346 -0.20039 -0.19680 -0.07417 -0.04063 -0.02385 0.00068 0.05011 0.06145 0.06393 0.07951 0.08821 0.09805 0.10426 0.12722 0.12803 0.13352 0.14409 0.15428 0.16664 0.17877 0.19422 0.20880 0.21784 0.23950 0.24682 0.25436 0.26697 0.27607 0.27936 0.30606 0.31390 0.32516 0.34004 0.34884 0.36075 0.36835 0.38152 0.40021 0.40811 0.42361 0.44824 0.47928 0.49682 0.50485 0.51414 0.52329 0.56605 0.57118 0.59213 0.60901 0.62353 0.65352 0.69739 0.69954 0.72014 0.75968 0.79404 0.80228 0.82806 0.83889 0.85770 0.87938 0.90139 0.90719 0.97559 1.00636 1.01323 1.04411 1.06680 1.07365 1.10856 1.13736 1.16297 1.21081 1.23388 1.28364 1.36813 1.40609 1.66681 5.09374 5.10540 5.13209 5.16763 5.19135 5.22438 7.32883 7.47287 22.37342 22.42042 22.47651 22.54303 22.58531 22.63025 31.44396 31.44752 41.55273 191.56029 191.73027 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O N N C C C C C C H H H H H H H H H H 0.286414 0.017838 -0.258503 -0.001209 -0.601646 -0.281328 -0.417614 -0.695934 -0.483864 -0.490641 0.198606 0.250060 0.239475 0.278739 0.238098 0.289811 0.269981 0.251006 0.243334 0.331518 0.335858 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S O N N C C C C C C 0.286414 0.017838 -0.258503 -0.001209 0.065729 0.208207 0.099224 -0.136141 0.010476 -0.490641 0.198606 0.00000 1.46742550e+00 -1.22354983e+00 3.37404968e-01 1.45327436e+02 -9.68521203e+00 1.30726221e+02 -6.22127268e+00 -8.37883570e-01 6.53520919e+01 -9.0908 -4.7587 0.0013 0.0022 0.0030 9.7026 54.1669 61.2707 66.3892 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 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