Gaussian 09 GINC-KIMIK2028 CBGUSER 000211753 EM64L-G09RevD.01 19-Nov-2017 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 132.14260000000002 0 1 AuxInfo=1/0/N:9,7,5,4,6,8,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s6;s7;s4;s4;s5;s5;s2;s6;s6;s3;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12114.inp" -scrdir="/scratch/" chk=000211753.chk nprocshared=4 mem=7GB #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 000211753 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 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R22 R23 R24 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 8 25 4 6 14 5 7 17 5 10 11 12 13 8 15 16 9 18 19 20 21 22 23 24 1.8239 1.3493 1.4947 1.4977 1.0262 1.4941 1.4974 1.0254 1.5431 1.1104 1.1146 1.1141 1.1103 1.5282 1.1159 1.1131 1.5277 1.1121 1.1143 1.1048 1.1075 1.0992 1.0951 1.0957 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 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 A38 A39 A40 A41 A42 A43 8 4 4 6 5 5 7 2 2 2 5 5 10 3 3 3 4 4 12 2 2 2 8 8 15 3 3 3 9 9 18 1 1 1 6 6 20 7 7 7 22 22 23 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 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 25 6 14 14 7 17 17 5 10 11 10 11 11 4 12 13 12 13 13 8 15 16 15 16 16 9 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 99.2305 111.7179 109.6327 109.5524 111.773 109.6894 109.8365 108.1699 113.3805 109.032 110.7914 108.9252 106.4521 107.9122 109.1584 113.441 108.9503 110.8262 106.4722 107.8569 108.2065 112.9553 110.0876 111.0019 106.692 109.9817 113.0884 107.0852 109.9257 109.883 106.7623 106.3319 110.0822 111.0534 111.9296 110.4638 107.0356 111.046 112.273 110.9621 107.3574 107.3616 107.6153 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 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 D50 D51 D52 D53 D54 25 25 25 6 6 6 14 14 14 4 4 4 14 14 14 7 7 7 17 17 17 5 5 5 17 17 17 2 2 2 10 10 10 11 11 11 2 2 2 15 15 15 16 16 16 3 3 3 18 18 18 19 19 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 20 21 5 10 11 5 10 11 8 15 16 8 15 16 4 12 13 4 12 13 9 18 19 9 18 19 3 12 13 3 12 13 3 12 13 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 22 23 24 169.178 -69.3896 48.968 -173.0818 63.626 -54.7675 65.2794 -58.0128 -176.4064 173.496 54.4299 -63.4538 -64.8188 176.1151 58.2313 -169.2592 -50.9911 67.5518 68.6659 -173.066 -54.5231 -167.8203 -44.5074 72.8161 -45.8299 77.483 -165.1935 179.5432 61.1418 -55.6896 -55.6109 -174.0123 69.1563 61.1608 -57.2406 -174.0719 179.545 59.3008 -59.8642 -62.5938 177.1621 57.9971 55.31 -64.9342 175.9008 -52.4695 67.7311 -171.7972 -177.6145 -57.414 63.0578 65.1715 -174.6279 -54.1562 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 131 150 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 25 25 25 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= 4095 NPrTT= 19542 LenC2= 3654 LenP2D= 12099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.95D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00252 0.00338 0.00390 0.00396 0.00420 0.00436 0.00440 0.01470 0.01938 0.04146 0.04172 0.04268 0.04349 0.05162 0.05240 0.05359 0.05447 0.05480 0.05533 0.05576 0.05627 0.08774 0.08825 0.08916 0.09046 0.10928 0.11786 0.11931 0.12438 0.12526 0.12631 0.12798 0.13502 0.15402 0.16007 0.16034 0.16245 0.20035 0.20808 0.21893 0.21972 0.22098 0.22636 0.23099 0.24215 0.26627 0.28478 0.29576 0.29946 0.31948 0.32060 0.32141 0.32200 0.32273 0.32367 0.32549 0.32628 0.32654 0.32796 0.32885 0.32972 0.33269 0.33825 0.34169 0.34898 0.35409 0.43421 0.43832 RFO step: Lambda=-1.93561121D-07. 1 2 3 0.00228369 0.00000539 0.00000000 0.00000250 0.00000151 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A38 A39 A40 A41 A42 A43 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 D50 D51 D52 D53 D54 3.59994 2.61754 2.79363 2.79232 1.94682 2.78877 2.79541 1.94755 2.90971 2.12019 2.08862 2.08969 2.12350 2.90456 2.09009 2.11400 2.90679 2.11748 2.09373 2.08624 2.08019 2.08622 2.09248 2.08786 1.67876 2.01246 1.94357 1.94738 2.00640 1.94630 1.94183 1.92786 1.97016 1.89810 1.90452 1.89916 1.86180 1.92943 1.89756 1.97184 1.89879 1.90549 1.85823 1.90894 1.88769 1.98059 1.90605 1.91392 1.86499 1.93514 1.96478 1.88178 1.90993 1.91247 1.85751 1.89078 1.89104 1.91105 1.93720 1.92025 1.91303 1.92492 1.93952 1.93492 1.88593 1.89770 1.87928 2.98763 -1.19243 0.89331 -3.07339 1.07222 -0.99032 0.96813 -1.16945 3.05119 2.95077 0.87664 -1.18932 -1.09263 3.11642 1.05046 -3.06702 -0.98379 1.07497 0.98508 3.06830 -1.15613 -3.12582 -0.97968 1.06384 -0.89247 1.25366 -2.98600 -3.07847 1.12224 -0.89903 -0.90290 -2.98538 1.27654 1.12229 -0.96019 -2.98146 3.08092 1.00677 -1.11370 -1.13955 3.06948 0.94901 0.89862 -1.17554 2.98718 -1.00731 1.08375 -3.11012 3.09836 -1.09377 0.99554 1.06781 -3.12432 -1.03501 -0.00017 0.00005 -0.00004 -0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00008 0.00000 -0.00004 0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00044 -0.00023 -0.00003 0.00004 -0.00003 0.00010 0.00005 0.00001 0.00010 -0.00003 0.00000 -0.00001 -0.00003 -0.00006 0.00001 -0.00003 -0.00014 -0.00005 0.00006 0.00004 0.00003 0.00003 0.00002 0.00000 0.00028 0.00021 -0.00003 0.00001 -0.00005 -0.00012 0.00012 -0.00011 0.00011 0.00000 0.00003 0.00000 -0.00004 0.00003 0.00007 -0.00011 -0.00009 0.00009 0.00001 0.00009 -0.00007 -0.00009 0.00009 0.00008 -0.00010 0.00011 -0.00016 0.00005 0.00004 0.00001 -0.00004 -0.00013 0.00041 0.00039 -0.00012 -0.00010 -0.00043 0.00024 0.00000 -0.00002 -0.00011 -0.00013 0.00002 -0.00027 -0.00025 -0.00030 0.00127 0.00123 0.00121 0.00108 0.00103 0.00101 -0.00048 -0.00059 -0.00038 -0.00030 -0.00041 -0.00020 0.00085 0.00079 0.00079 0.00080 0.00075 0.00075 0.00161 0.00162 0.00151 0.00153 0.00155 0.00143 -0.00011 -0.00016 -0.00017 -0.00002 -0.00006 -0.00008 -0.00005 -0.00009 -0.00011 0.00011 -0.00025 0.00044 0.00013 -0.00023 0.00046 0.00010 -0.00025 0.00044 -0.00019 -0.00017 -0.00016 -0.00009 -0.00007 -0.00006 -0.00006 -0.00004 -0.00003 -0.00064 0.00025 -0.00018 -0.00023 -0.00005 -0.00015 -0.00016 -0.00006 -0.00017 0.00002 0.00000 -0.00001 -0.00002 0.00019 -0.00001 0.00004 0.00000 0.00011 -0.00003 0.00005 0.00005 0.00000 0.00005 0.00003 0.00010 0.00052 0.00038 0.00003 0.00010 0.00030 -0.00027 0.00019 0.00004 0.00032 -0.00022 -0.00033 -0.00002 0.00011 0.00014 0.00004 -0.00022 -0.00015 0.00006 -0.00004 0.00013 0.00036 -0.00011 -0.00032 -0.00003 0.00002 0.00026 -0.00002 -0.00022 -0.00004 0.00000 0.00014 0.00007 0.00015 -0.00006 -0.00015 -0.00015 -0.00010 0.00015 0.00007 0.00001 -0.00008 -0.00005 0.00023 0.00029 0.00024 0.00149 0.00161 0.00140 0.00066 0.00078 0.00057 -0.00175 -0.00167 -0.00194 -0.00074 -0.00066 -0.00093 0.00047 0.00036 0.00055 0.00049 0.00037 0.00057 -0.00027 -0.00036 -0.00022 0.00000 -0.00009 0.00005 0.00134 0.00124 0.00136 0.00136 0.00126 0.00139 0.00104 0.00094 0.00106 -0.00043 -0.00056 -0.00024 -0.00036 -0.00049 -0.00017 -0.00064 -0.00078 -0.00046 0.00039 0.00043 0.00051 0.00020 0.00024 0.00032 0.00036 0.00039 0.00047 -0.00108 0.00001 -0.00021 -0.00019 -0.00008 -0.00005 -0.00011 -0.00005 -0.00007 0.00000 0.00000 -0.00002 -0.00005 0.00013 0.00000 0.00001 -0.00014 0.00006 0.00003 0.00009 0.00008 0.00003 0.00007 0.00003 0.00038 0.00073 0.00036 0.00004 0.00006 0.00019 -0.00014 0.00008 0.00015 0.00032 -0.00019 -0.00033 -0.00006 0.00014 0.00021 -0.00007 -0.00031 -0.00006 0.00008 0.00005 0.00006 0.00028 -0.00002 -0.00024 -0.00013 0.00013 0.00010 0.00003 -0.00019 -0.00003 -0.00004 0.00001 0.00048 0.00054 -0.00018 -0.00024 -0.00058 0.00014 0.00015 0.00005 -0.00010 -0.00021 -0.00004 -0.00004 0.00003 -0.00006 0.00276 0.00284 0.00261 0.00174 0.00181 0.00158 -0.00223 -0.00226 -0.00232 -0.00104 -0.00108 -0.00113 0.00131 0.00115 0.00134 0.00129 0.00113 0.00132 0.00134 0.00127 0.00129 0.00153 0.00145 0.00148 0.00123 0.00108 0.00119 0.00134 0.00120 0.00131 0.00099 0.00084 0.00095 -0.00032 -0.00081 0.00020 -0.00023 -0.00072 0.00029 -0.00054 -0.00103 -0.00002 0.00021 0.00027 0.00035 0.00012 0.00018 0.00026 0.00030 0.00036 0.00044 3.59886 2.61755 2.79341 2.79213 1.94674 2.78872 2.79530 1.94750 2.90964 2.12019 2.08862 2.08967 2.12345 2.90469 2.09009 2.11402 2.90665 2.11755 2.09376 2.08633 2.08028 2.08625 2.09255 2.08789 1.67914 2.01319 1.94393 1.94742 2.00646 1.94649 1.94169 1.92794 1.97031 1.89843 1.90433 1.89883 1.86174 1.92957 1.89777 1.97177 1.89848 1.90543 1.85830 1.90899 1.88776 1.98087 1.90602 1.91367 1.86487 1.93527 1.96488 1.88181 1.90974 1.91244 1.85747 1.89079 1.89152 1.91159 1.93702 1.92000 1.91245 1.92505 1.93967 1.93497 1.88582 1.89749 1.87925 2.98759 -1.19240 0.89325 -3.07062 1.07506 -0.98771 0.96986 -1.16764 3.05277 2.94855 0.87437 -1.19163 -1.09367 3.11534 1.04934 -3.06570 -0.98264 1.07631 0.98637 3.06943 -1.15480 -3.12448 -0.97841 1.06513 -0.89095 1.25512 -2.98453 -3.07724 1.12332 -0.89783 -0.90156 -2.98418 1.27785 1.12328 -0.95935 -2.98050 3.08060 1.00596 -1.11351 -1.13978 3.06876 0.94929 0.89808 -1.17657 2.98716 -1.00710 1.08402 -3.10977 3.09848 -1.09360 0.99580 1.06810 -3.12397 -1.03457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000025 0.008721 0.002285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.008219e-07 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 R22 R23 R24 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 8 25 4 6 14 5 7 17 5 10 11 12 13 8 15 16 9 18 19 20 21 22 23 24 1.905 1.3851 1.4783 1.4776 1.0302 1.4758 1.4793 1.0306 1.5398 1.122 1.1053 1.1058 1.1237 1.537 1.106 1.1187 1.5382 1.1205 1.108 1.104 1.1008 1.104 1.1073 1.1048 -DE/DX = -0.0002|-DE/DX = 0.0001|-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|-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 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 A38 A39 A40 A41 A42 A43 8 4 4 6 5 5 7 2 2 2 5 5 10 3 3 3 4 4 12 2 2 2 8 8 15 3 3 3 9 9 18 1 1 1 6 6 20 7 7 7 22 22 23 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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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 D49 D50 D51 D52 D53 25 25 25 6 6 6 14 14 14 4 4 4 14 14 14 7 7 7 17 17 17 5 5 5 17 17 17 2 2 2 10 10 10 11 11 11 2 2 2 15 15 15 16 16 16 3 3 3 18 18 18 19 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 20 21 5 10 11 5 10 11 8 15 16 8 15 16 4 12 13 4 12 13 9 18 19 9 18 19 3 12 13 3 12 13 3 12 13 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 22 23 171.1785 -68.3213 51.1828 -176.0922 61.4337 -56.7413 55.4695 -67.0046 174.8204 169.0668 50.2276 -68.1429 -62.6031 178.5577 60.1871 -175.7271 -56.3672 61.5911 56.4407 175.8006 -66.2411 -179.096 -56.1313 60.9536 -51.135 71.8296 -171.0854 -176.3833 64.2995 -51.5105 -51.7324 -171.0496 73.1404 64.3023 -55.0149 -170.8249 176.5239 57.6836 -63.8105 -65.2915 175.8682 54.3741 51.4869 -67.3534 171.1525 -57.7144 62.0943 -178.1968 177.5228 -62.6685 57.0404 61.1808 -179.0105 -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|-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 0 0 0 0 132.14260000000002 AuxInfo=1/0/N:9,7,5,4,6,8,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s6;s7;s4;s4;s5;s5;s2;s6;s6;s3;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.041977 0.000000 7.608852 3.764316 0.000000 5.162136 1.494687 2.455890 0.000000 6.461966 2.460398 1.494069 1.543060 0.000000 2.688781 1.497709 4.928198 2.476682 3.812737 0.000000 8.880079 4.927881 1.497404 3.804269 2.476725 6.221194 0.000000 1.823895 2.445851 6.180420 3.795391 4.890739 1.528197 7.342215 0.000000 10.083165 6.214442 2.477771 4.932132 3.808445 7.405183 1.527660 8.641350 0.000000 5.396752 2.187277 2.678776 1.110354 2.197790 2.812922 4.134405 4.232082 5.014171 0.000000 5.199922 2.136099 2.697324 1.114587 2.176916 2.678455 4.023823 4.047776 5.050949 1.782187 0.000000 6.561232 2.702624 2.136843 2.176904 1.114129 4.056536 2.651764 4.931112 4.127878 3.106300 2.481144 0.000000 6.689438 2.685345 2.187419 2.198189 1.110296 4.128226 2.845272 5.023978 4.152763 2.612632 3.106757 1.782008 0.000000 4.337287 1.026155 4.056587 2.077920 2.698862 2.079620 5.129265 2.681196 6.415052 2.475494 2.988298 3.081140 2.487425 0.000000 2.889730 2.128988 4.977166 2.663958 4.046606 1.115857 6.278848 2.179880 7.401308 3.091731 2.378861 4.167255 4.619630 2.983122 0.000000 2.833145 2.186891 5.195118 2.807382 4.245078 1.113096 6.587818 2.189444 7.633113 2.689499 3.100140 4.729741 4.479979 2.473608 1.788190 0.000000 7.811576 4.074166 1.025433 2.722454 2.077529 5.140439 2.082266 6.461710 2.581927 2.514677 3.115771 2.986629 2.456071 4.223809 5.285365 5.191443 0.000000 9.097887 5.061612 2.187475 4.162483 2.671297 6.471291 1.112098 7.451900 2.174509 4.504650 4.614798 2.816764 2.601094 5.061965 6.696007 6.851535 2.598928 0.000000 8.934540 5.094963 2.112895 4.084002 2.801053 6.359832 1.114307 7.398148 2.175620 4.641631 4.093586 2.529212 3.353381 5.437597 6.288269 6.881656 2.961818 1.786961 0.000000 2.435339 2.711274 6.434959 4.143238 5.070709 2.194757 7.535137 1.104771 8.855082 4.486435 4.647093 5.186291 4.958513 2.510982 3.113692 2.588836 6.637965 7.492032 7.688059 0.000000 2.450397 2.694920 6.278123 4.055079 4.938662 2.178390 7.298211 1.107502 8.676968 4.729616 4.193585 4.727325 5.130063 3.057129 2.511197 3.108625 6.720889 7.394272 7.198310 1.778760 0.000000 10.069042 6.395126 2.683038 5.006619 4.138113 7.434275 2.179002 8.757514 1.099200 5.043476 4.906508 4.456884 4.704561 6.736653 7.283226 7.630604 2.784030 3.096014 2.558130 9.090490 8.810497 0.000000 10.299880 6.444904 2.819702 5.157369 4.115558 7.615999 2.191167 8.879578 1.095119 5.026616 5.429570 4.661243 4.263559 6.515258 7.720748 7.704032 2.515305 2.523750 3.103214 9.002096 9.033966 1.767983 0.000000 10.997860 7.083730 3.433496 5.876264 4.637152 8.330707 2.175289 9.502125 1.095679 6.045693 5.977929 4.778381 4.912629 7.268117 8.317919 8.626167 3.639156 2.540545 2.484532 9.700659 9.455323 1.768482 1.768060 0.000000 1.349342 4.871233 8.559545 6.150665 7.303613 3.723279 9.731136 2.436566 11.023589 6.508593 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AuxInfo=1/0/N:9,7,5,4,6,8,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s6;s7;s4;s4;s5;s5;s2;s6;s6;s3;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.140453 0.000000 7.769297 3.778374 0.000000 5.293095 1.478323 2.478671 0.000000 6.594998 2.479414 1.475752 1.539754 0.000000 2.798843 1.477631 4.973692 2.497252 3.837116 0.000000 9.063065 4.969301 1.479269 3.834778 2.491661 6.284375 0.000000 1.905006 2.460222 6.219081 3.815146 4.917679 1.537027 7.404721 0.000000 10.247293 6.251479 2.485147 4.956780 3.837202 7.453850 1.538209 8.694863 0.000000 5.526529 2.175793 2.664695 1.121957 2.182059 2.831155 4.093784 4.277015 4.995804 0.000000 5.362103 2.111305 2.752908 1.105251 2.165655 2.724674 4.110515 4.062085 5.078683 1.786597 0.000000 6.732744 2.752794 2.109098 2.165804 1.105818 4.112743 2.714044 4.980672 4.139730 3.087967 2.451111 0.000000 6.745488 2.664304 2.176075 2.184093 1.123709 4.091961 2.827235 4.997741 4.233372 2.603744 3.089495 1.786083 0.000000 4.440277 1.030210 4.030578 2.087131 2.674478 2.089099 5.082045 2.709533 6.424874 2.541110 2.982451 3.051725 2.407416 0.000000 3.005424 2.103628 5.047971 2.667694 4.083317 1.106028 6.399448 2.168954 7.463773 3.060798 2.423948 4.251905 4.601944 2.979997 0.000000 2.884521 2.179912 5.280912 2.889140 4.299399 1.118681 6.655909 2.184223 7.716105 2.775324 3.231333 4.807193 4.457487 2.508635 1.786703 0.000000 7.872492 4.038729 1.030599 2.683594 2.086991 5.096919 2.087079 6.443775 2.649691 2.419145 3.064909 2.982816 2.538766 4.215537 5.222218 5.183312 0.000000 9.302608 5.167294 2.171721 4.226477 2.780152 6.561127 1.120525 7.575311 2.183676 4.438460 4.740315 3.067284 2.651001 5.054324 6.851813 6.889558 2.566260 0.000000 9.156134 5.114138 2.102100 4.116777 2.736932 6.449035 1.107954 7.447573 2.176172 4.629258 4.239199 2.490967 3.186969 5.308318 6.487838 6.987124 2.973484 1.784748 0.000000 2.484342 2.709045 6.435012 4.153431 5.064940 2.190227 7.529737 1.103990 8.880008 4.548709 4.647528 5.185785 4.895737 2.522188 3.094238 2.582054 6.623291 7.536455 7.623920 0.000000 2.498086 2.742249 6.327763 4.061573 4.990780 2.175493 7.411296 1.100790 8.748115 4.755193 4.155385 4.808102 5.158720 3.115939 2.467898 3.094840 6.716300 7.627643 7.289574 1.801720 0.000000 10.246626 6.411585 2.728937 5.040276 4.128297 7.495474 2.182331 8.788832 1.103978 5.105834 4.922327 4.344561 4.764891 6.750633 7.342363 7.786316 2.940806 3.104298 2.524739 9.106356 8.798353 0.000000 10.374048 6.453594 2.777466 5.125313 4.158982 7.588068 2.195445 8.897269 1.107293 4.921954 5.353200 4.706501 4.429674 6.554339 7.660035 7.691003 2.511099 2.552965 3.105167 9.035007 9.083251 1.789587 0.000000 11.193843 7.136132 3.445929 5.917809 4.668960 8.404167 2.190261 9.576267 1.104846 6.023135 6.061720 4.829650 4.947665 7.249442 8.441068 8.712036 3.686916 2.511151 2.521628 9.714426 9.572327 1.795212 1.785963 0.000000 1.385141 4.929197 8.664241 6.232376 7.380074 3.799464 9.859948 2.473122 11.139287 6.610683 6.329001 7.368290 7.452107 5.119167 4.056909 4.080973 8.870224 10.038123 9.849212 2.774330 2.654415 11.176311 11.342896 12.026473 0.000000 9.2811366 0.2704671 0.2662062 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= 124 124 124 124 124 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 19542 LenC2= 3646 LenP2D= 12047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.64D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 124 124 124 124 124 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -744.998641219426 -745.053106917840 -0.054465698414 -745.191691001359 -0.138584083519 -745.193583437012 -0.001892435653 -745.198002579238 -0.004419142226 -745.198020007472 -0.000017428234 -745.198030370684 -0.000010363212 -745.198085098219 -0.000054727534 -745.198085143422 -0.000000045203 -745.198085168360 -0.000000024938 -745.198085210917 -0.000000042557 -745.198085211883 -0.000000000966 -745.198085211923 -0.000000000040 -745.198085211919 0.000000000004 -745.198085212 14 7.424597744892e+02 -2.765372546670e+03 7.715461574000e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.74725905e-01 -5.65087817e-01 7.23336308e-01 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 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014974511 0.026624807 -0.001019712 -0.002553173 0.019278625 -0.006066668 0.002200142 -0.019498275 -0.001358209 -0.002121100 -0.014576051 -0.007927066 0.001419689 0.013992252 -0.011726130 0.011403951 -0.008895589 -0.004260068 -0.005513592 0.007154950 -0.007599736 0.010565084 -0.015608436 -0.000836275 0.002945657 0.000518087 -0.004676663 0.000836092 0.002613997 0.004388994 0.000336525 -0.004577741 0.004934226 0.000204636 0.005302141 0.003376017 -0.000078661 -0.002133225 0.005028589 -0.000100821 -0.003865514 0.004654697 -0.000639160 -0.004365254 0.004912224 -0.001725574 0.001119182 0.002096495 0.001009998 0.004549555 0.004601016 -0.000469519 -0.002012627 0.003123630 0.000579703 0.000941637 0.003886567 0.001954693 0.001770778 0.001720537 0.001739516 0.004414047 0.000989598 -0.002095212 0.002406612 -0.002959747 -0.000166877 0.001306156 0.007827809 0.005263804 -0.003624750 -0.000711681 -0.010021290 -0.012835363 -0.002398442 0.026624807 0.007151572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.204204407678 -745.204244256647 -0.000039848969 -745.204244094429 0.000000162218 -745.204411615677 -0.000167521248 -745.204411669129 -0.000000053452 -745.204411674008 -0.000000004879 -745.204411718744 -0.000000044736 -745.204411718848 -0.000000000104 -745.204411718891 -0.000000000044 -745.204411718893 -0.000000000002 -745.204411719 10 7.422834846798e+02 -2.756337920069e+03 7.670874875149e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 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 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 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 -88.073601 -13.983800 -13.975708 -9.926400 -9.926057 -9.918246 -9.916479 -9.916010 -9.882831 -7.675442 -5.698832 -5.694261 -5.683656 -0.829879 -0.812565 -0.718419 -0.681306 -0.643176 -0.602281 -0.545871 -0.541912 -0.536905 -0.447251 -0.428680 -0.420277 -0.400423 -0.393067 -0.388546 -0.377921 -0.357531 -0.337067 -0.328906 -0.320074 -0.315388 -0.305716 -0.295968 -0.292939 -0.284450 -0.196977 -0.172855 -0.163336 0.003134 0.019081 0.069050 0.071246 0.094748 0.100715 0.112035 0.115276 0.127418 0.128731 0.158346 0.160239 0.161065 0.166827 0.178062 0.183728 0.185475 0.190350 0.193693 0.204194 0.211683 0.220684 0.235156 0.239128 0.245116 0.275827 0.283558 0.291007 0.295531 0.297494 0.316266 0.326323 0.349462 0.354114 0.366812 0.374005 0.415134 0.430427 0.453411 0.471264 0.489257 0.497003 0.514444 0.571202 0.592707 0.600450 0.649631 0.671957 0.735284 0.743953 0.800687 0.808540 0.849176 0.863709 0.896082 0.909707 0.937886 0.953193 0.979315 0.986032 0.992173 1.008631 1.045325 1.056006 1.079159 1.090926 1.098665 1.116544 1.149396 1.156785 1.165801 1.231895 1.246209 1.308657 1.480459 1.579415 5.116979 5.142361 5.194354 7.311585 22.491470 22.529618 22.569016 22.613887 22.628617 22.647479 31.503735 31.507113 191.534736 121.096343 22.049227 22.049281 15.959478 15.957381 15.958748 15.959974 15.958660 15.957160 18.391342 17.451413 17.458765 17.473743 1.717160 1.779150 1.662419 1.530833 1.734864 1.795565 1.287330 1.407754 1.515532 1.103262 1.159688 1.127249 1.082419 1.239011 1.160946 1.165690 1.376952 1.388493 1.212736 1.164989 1.158268 1.153839 1.387421 1.275382 1.754564 1.799417 1.629606 1.649688 1.681697 1.801250 1.290815 1.106489 1.057255 1.152500 1.095453 1.120301 1.397329 1.085121 1.102811 1.207692 1.281753 1.234739 1.122985 1.121235 1.289882 1.297838 1.353723 1.331841 1.336137 1.254597 1.758739 1.396739 1.469115 1.221042 1.151323 1.198646 1.250990 1.388108 1.617934 1.345617 1.744749 2.361020 2.002558 1.980028 2.329315 1.901103 2.657833 2.629518 2.416033 2.525028 2.233591 2.695112 2.259807 2.336591 2.093999 2.303405 2.590397 2.509086 2.547399 2.311090 2.516793 3.038545 2.827816 2.746053 3.069290 3.053441 2.670598 3.019007 2.922445 2.941630 2.672598 2.498427 2.574092 2.525784 2.593897 2.639823 2.613232 2.700645 2.605635 2.756222 2.660687 2.733886 3.636020 3.484226 13.844270 13.886340 13.876781 29.665787 57.404627 57.408174 57.412412 57.381661 57.381009 57.381096 80.073122 80.073708 495.051271 7.422834846798D+02 PT477S 2017-11-19T06:31:47.000+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 22 23 24 25 S N N C C C C C C H H H H H H H H H H H H H H H H -0.018940 -0.284888 -0.282888 -0.381883 -0.390204 -0.301456 -0.325399 -0.725882 -0.708526 0.180178 0.234477 0.230667 0.179768 0.236412 0.233423 0.205244 0.238586 0.181354 0.214782 0.247329 0.277103 0.235546 0.207949 0.218657 0.098593 0.00000 -9.91825 -9.91648 -9.91601 -9.88283 -7.67544 -5.69883 -5.69426 -5.68366 -0.82988 -0.81257 -0.71842 -0.68131 -0.64318 -0.60228 -0.54587 -0.54191 -0.53690 -0.44725 -0.42868 -0.42028 -0.40042 -0.39307 -0.38855 -0.37792 -0.35753 -0.33707 -0.32891 -0.32007 -0.31539 -0.30572 -0.29597 -0.29294 -0.28445 -0.19698 -0.17285 -0.16334 0.00313 0.01908 0.06905 0.07125 0.09475 0.10071 0.11203 0.11528 0.12742 0.12873 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-0.42573 -1.05989 0.52900 0.24589 0.42755 0.93551 -0.16196 -0.98018 -0.56367 -0.24582 0.09609 -0.06854 -0.09449 -0.09484 0.21755 -0.08021 -0.01217 -0.00339 0.00538 0.01271 -0.10473 0.10716 -0.14666 -0.06917 0.31663 0.09440 0.21680 0.12462 -0.06148 0.00821 0.10411 0.36094 -0.21957 -0.01319 0.00080 -0.00724 0.02692 0.01717 -0.01369 -0.00439 0.00051 -0.04460 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 11 H 1S 2S 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|11 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74103 1.22740 0.97684 1.01009 1.06866 0.89632 1.78912 1.79538 1.81167 0.21267 0.21159 0.20986 0.57792 0.65984 0.85826 0.39409 0.59712 1.01378 1.15935 0.83104 0.83268 0.75836 0.89229 1.03102 1.12148 0.08655 0.27334 0.30736 1.15937 0.83102 0.83435 0.75794 0.89517 0.99684 1.15023 0.08028 0.23032 0.34965 1.17435 0.81423 0.73303 0.61792 0.80938 0.87142 0.94330 0.04644 0.12216 0.24070 1.17434 0.81423 0.73272 0.61668 0.81303 0.87281 0.93937 0.03841 0.12544 0.24122 1.17434 0.81432 0.73225 0.60277 0.80173 0.87573 0.95018 -0.00039 0.11169 0.22696 1.17435 0.81434 0.73331 0.60060 0.80953 0.87383 0.93745 0.02682 0.12071 0.22870 1.17438 0.81417 0.71892 0.78744 0.78833 0.87993 0.95482 0.11169 0.16992 0.28959 1.17425 0.81435 0.72532 0.68422 0.88557 0.89885 0.92188 0.16854 0.19340 0.22284 0.51260 0.32014 0.51443 0.25062 0.51454 0.25547 0.51211 0.32516 0.50650 0.25222 0.51390 0.25543 0.51125 0.28844 0.50661 0.25425 0.51319 0.30988 0.51609 0.27161 0.51149 0.24465 0.50956 0.21728 0.50879 0.25819 0.51060 0.28774 0.50992 0.27804 0.49517 0.40505 Mulliken charges: 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 S N N C C C C C C H H H H H H H H H H H H H H H H -0.051643 -0.293458 -0.285170 -0.372942 -0.368249 -0.289560 -0.319633 -0.689172 -0.689224 0.167255 0.234951 0.229986 0.162725 0.241280 0.230669 0.200312 0.239140 0.176929 0.212292 0.243855 0.273164 0.233011 0.201661 0.212039 0.099782 0.00000 5.16563288e-01 -5.80410190e-01 5.88214752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3130 -1.4753 1.4951 2.4770 -68.2285 -65.9413 -65.3141 6.7316 3.0123 0.5494 -1.7338 0.5533 1.1805 6.7316 3.0123 0.5494 137.9924 -5.9177 -6.0760 36.3355 -52.5867 -10.2541 41.3877 -3.7128 0.1109 4.3266 -5110.6163 -215.5820 -120.3549 265.9352 86.9258 39.4886 1.3729 -1.6392 1.1688 -908.3476 -919.3367 -48.9155 22.5492 -2.0485 21.7270 0 -745.2044117 3.697E-9 5.319E-5 -1.2890667,0.4113653,0.8777014,5.0048126,2.2396042,0.4084917 C01 [X(C6H16N2S1)] 0.5165633 -0.5804102 0.5882148 @ 0.000183857 -0.000056795 0.000018982 0.000016892 0.000092757 0.000019075 -0.000045762 -0.000022118 0.000002441 -0.000063857 -0.000102550 -0.000039336 0.000027629 0.000040296 -0.000026968 0.000129632 -0.000044614 -0.000008982 -0.000030324 0.000047974 -0.000032770 -0.000275317 0.000151278 -0.000000405 -0.000039744 -0.000037213 0.000020427 0.000017140 -0.000009462 0.000011434 0.000036442 -0.000003730 0.000006013 -0.000020499 0.000019787 -0.000000289 -0.000003655 0.000017986 -0.000001340 -0.000026164 0.000005063 0.000002967 -0.000008231 -0.000002054 0.000013498 -0.000038389 -0.000002391 0.000006084 0.000038219 -0.000006664 0.000003080 0.000020325 -0.000011088 0.000016053 0.000008562 0.000006648 0.000001962 0.000033116 -0.000041398 -0.000000751 0.000041756 -0.000032360 0.000001682 0.000001495 0.000009717 -0.000009684 0.000014578 0.000016771 0.000020630 0.000020142 0.000004345 -0.000013386 -0.000037842 -0.000040186 -0.000010416 132.14260000000002 AuxInfo=1/0/N:9,7,5,4,6,8,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s6;s7;s4;s4;s5;s5;s2;s6;s6;s3;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000211753 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H16N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.14260000000002 0 1 AuxInfo=1/0/N:9,7,5,4,6,8,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s6;s7;s4;s4;s5;s5;s2;s6;s6;s3;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12781.inp" -scrdir="/scratch/" chk=000211753-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 000211753 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 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000295 0.000055 0.015840 0.006108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.869597e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 501.7625460451 130 292 130 41 41 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 25 25 25 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 0 0 0 0 132.14260000000002 AuxInfo=1/0/N:9,7,5,4,6,8,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s6;s7;s4;s4;s5;s5;s2;s6;s6;s3;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.140453 0.000000 7.769297 3.778374 0.000000 5.293095 1.478324 2.478671 0.000000 6.594997 2.479415 1.475751 1.539754 0.000000 2.798843 1.477631 4.973691 2.497251 3.837116 0.000000 9.063065 4.969301 1.479269 3.834778 2.491661 6.284375 0.000000 1.905006 2.460222 6.219081 3.815146 4.917680 1.537027 7.404722 0.000000 10.247293 6.251480 2.485147 4.956781 3.837202 7.453850 1.538209 8.694863 0.000000 5.526528 2.175794 2.664695 1.121957 2.182059 2.831155 4.093784 4.277015 4.995804 0.000000 5.362102 2.111306 2.752908 1.105250 2.165655 2.724673 4.110515 4.062085 5.078683 1.786596 0.000000 6.732743 2.752793 2.109098 2.165804 1.105818 4.112742 2.714044 4.980672 4.139730 3.087967 2.451110 0.000000 6.745488 2.664304 2.176075 2.184094 1.123710 4.091961 2.827235 4.997741 4.233372 2.603745 3.089495 1.786082 0.000000 4.440276 1.030210 4.030578 2.087131 2.674479 2.089098 5.082045 2.709533 6.424874 2.541111 2.982451 3.051725 2.407417 0.000000 3.005423 2.103629 5.047971 2.667695 4.083317 1.106028 6.399448 2.168954 7.463774 3.060798 2.423949 4.251905 4.601945 2.979996 0.000000 2.884521 2.179912 5.280912 2.889139 4.299399 1.118681 6.655908 2.184223 7.716105 2.775324 3.231333 4.807193 4.457487 2.508634 1.786703 0.000000 7.872493 4.038730 1.030599 2.683595 2.086991 5.096919 2.087078 6.443776 2.649690 2.419145 3.064909 2.982816 2.538766 4.215537 5.222219 5.183313 0.000000 9.302608 5.167294 2.171722 4.226478 2.780152 6.561127 1.120525 7.575311 2.183675 4.438461 4.740315 3.067284 2.651000 5.054325 6.851813 6.889558 2.566259 0.000000 9.156134 5.114139 2.102100 4.116778 2.736932 6.449034 1.107953 7.447573 2.176172 4.629258 4.239199 2.490968 3.186969 5.308318 6.487838 6.987123 2.973483 1.784748 0.000000 2.484342 2.709044 6.435012 4.153431 5.064941 2.190227 7.529737 1.103989 8.880008 4.548709 4.647527 5.185785 4.895737 2.522187 3.094238 2.582053 6.623292 7.536455 7.623920 0.000000 2.498087 2.742249 6.327763 4.061573 4.990780 2.175493 7.411296 1.100791 8.748115 4.755193 4.155385 4.808102 5.158720 3.115939 2.467898 3.094840 6.716300 7.627643 7.289575 1.801720 0.000000 10.246626 6.411585 2.728937 5.040277 4.128297 7.495474 2.182331 8.788833 1.103978 5.105834 4.922327 4.344561 4.764891 6.750634 7.342364 7.786316 2.940806 3.104298 2.524739 9.106356 8.798353 0.000000 10.374048 6.453594 2.777466 5.125313 4.158982 7.588068 2.195445 8.897268 1.107293 4.921953 5.353199 4.706501 4.429673 6.554339 7.660035 7.691003 2.511099 2.552965 3.105166 9.035006 9.083250 1.789587 0.000000 11.193843 7.136132 3.445929 5.917809 4.668959 8.404166 2.190260 9.576267 1.104846 6.023134 6.061719 4.829649 4.947664 7.249442 8.441068 8.712035 3.686915 2.511150 2.521627 9.714426 9.572326 1.795212 1.785963 0.000000 1.385142 4.929197 8.664241 6.232376 7.380074 3.799465 9.859948 2.473122 11.139287 6.610683 6.329001 7.368289 7.452107 5.119166 4.056908 4.080973 8.870225 10.038123 9.849212 2.774330 2.654415 11.176312 11.342896 12.026473 0.000000 C6H16N2S 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 0 0 0 0 132.14260000000002 AuxInfo=1/0/N:9,7,5,4,6,8,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s6;s7;s4;s4;s5;s5;s2;s6;s6;s3;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 9.2811376 0.2704671 0.2662062 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= 4095 NPrTT= 19542 LenC2= 3646 LenP2D= 12047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.64D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 124 124 124 124 124 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -745.003738346961 -745.053861513248 -0.050123166287 -745.196825922455 -0.142964409207 -745.199605107621 -0.002779185166 -745.204210415559 -0.004605307938 -745.204225415002 -0.000014999443 -745.204236677657 -0.000011262655 -745.204416494965 -0.000179817308 -745.204416558301 -0.000000063336 -745.204416561971 -0.000000003670 -745.204416599956 -0.000000037985 -745.204416600973 -0.000000001016 -745.204416600982 -0.000000000009 -745.204416600986 -0.000000000004 -745.204416601 14 7.422834839218e+02 -2.756337942819e+03 7.670874962509e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 402653184 MDV= 366325235 LenX= 366325235 LenY= 366307894 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388205. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.68D-15 1.28D-09 XBig12= 1.14D+02 4.47D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.68D-15 1.28D-09 XBig12= 7.00D+00 7.70D-01. 75 vectors produced by pass 2 Test12= 4.68D-15 1.28D-09 XBig12= 4.32D-02 4.10D-02. 75 vectors produced by pass 3 Test12= 4.68D-15 1.28D-09 XBig12= 1.21D-05 3.80D-04. 29 vectors produced by pass 4 Test12= 4.68D-15 1.28D-09 XBig12= 3.58D-10 1.69D-06. 3 vectors produced by pass 5 Test12= 4.68D-15 1.28D-09 XBig12= 1.21D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 332 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.895 -0.888 85.267 -1.545 -1.633 71.498 173.971 -5.311 144.397 -2.749 -3.753 117.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT539.900S 2017-11-19T06:34:17.000+01:00 -88.07360 -13.98380 -13.97571 -9.92640 -9.92606 -9.91825 -9.91648 -9.91601 -9.88283 -7.67544 -5.69883 -5.69426 -5.68366 -0.82988 -0.81257 -0.71842 -0.68131 -0.64318 -0.60228 -0.54587 -0.54191 -0.53690 -0.44725 -0.42868 -0.42028 -0.40042 -0.39307 -0.38855 -0.37792 -0.35753 -0.33707 -0.32891 -0.32007 -0.31539 -0.30572 -0.29597 -0.29294 -0.28445 -0.19698 -0.17286 -0.16334 0.00313 0.01908 0.06905 0.07125 0.09475 0.10071 0.11203 0.11528 0.12742 0.12873 0.15835 0.16024 0.16106 0.16683 0.17806 0.18373 0.18548 0.19035 0.19369 0.20419 0.21168 0.22068 0.23516 0.23913 0.24512 0.27582 0.28356 0.29101 0.29553 0.29749 0.31627 0.32632 0.34946 0.35411 0.36681 0.37400 0.41513 0.43043 0.45341 0.47126 0.48926 0.49700 0.51444 0.57120 0.59271 0.60045 0.64963 0.67196 0.73529 0.74395 0.80069 0.80854 0.84918 0.86371 0.89608 0.90971 0.93789 0.95319 0.97931 0.98603 0.99217 1.00863 1.04532 1.05601 1.07916 1.09093 1.09867 1.11654 1.14940 1.15679 1.16580 1.23190 1.24621 1.30866 1.48046 1.57941 5.11699 5.14237 5.19436 7.31159 22.49147 22.52962 22.56902 22.61389 22.62862 22.64748 31.50374 31.50711 191.53474 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 22 23 24 25 S N N C C C C C C H H H H H H H H H H H H H H H H -0.051648 -0.293448 -0.285172 -0.372972 -0.368251 -0.289539 -0.319618 -0.689176 -0.689235 0.167263 0.234955 0.229987 0.162726 0.241279 0.230664 0.200306 0.239143 0.176927 0.212289 0.243855 0.273164 0.233013 0.201663 0.212041 0.099784 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S N N C C C C C C 0.048137 -0.052169 -0.046029 0.029246 0.024462 0.141431 0.069598 -0.172157 -0.042517 0.00000 -5.24772966e-01 5.88443697e-01 5.72772207e-01 1.39895360e+02 -8.88479452e-01 8.52674636e+01 -1.54535456e+00 -1.63314909e+00 7.14979363e+01 -0.0020 -0.0018 -0.0010 4.3118 7.5392 29.7400 36.0966 53.7615 69.3248 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 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