Gaussian 09 GINC-KIMIK2028 CBGUSER 000280841 EM64L-G09RevD.01 24-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 189.1304609999999 0 1 AuxInfo=1/0/N:12,8,11,9,10,6,7,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.4/rA:24SP4O1NC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s1;s6;s7;s9s10;s8;s6;s7;s8;s8;s4;s4;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15290.inp" -scrdir="/scratch/" chk=000280841.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 000280841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 31 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 14.0030740 12.0000000 12.0000000 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 0 1 0 2 0 0 0 0 0 0 0 0 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 (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 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 2 8 3 4 5 17 18 6 7 9 13 10 14 12 15 16 11 19 11 20 21 22 23 24 2.0946 1.8471 1.4994 1.7667 1.8324 1.0276 1.0276 1.3944 1.3951 1.4003 1.0942 1.4001 1.0958 1.5094 1.1138 1.107 1.3992 1.0883 1.399 1.0884 1.09 1.0988 1.0983 1.1002 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 2 1 1 1 3 3 4 2 2 17 2 2 6 5 5 9 5 5 10 1 1 1 12 12 15 6 6 11 7 7 11 9 9 10 8 8 8 22 22 23 1 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 3 4 5 4 5 5 17 18 18 6 7 7 9 13 13 10 14 14 12 15 16 15 16 16 11 19 19 11 20 20 10 21 21 22 23 24 23 24 24 101.111 112.002 102.3545 104.9631 115.7419 116.4819 103.7644 115.2732 115.2666 107.163 120.7954 117.5344 121.6677 118.9715 121.7363 119.2916 119.0339 121.5565 119.4091 109.1942 111.1051 105.31 111.61 112.2333 107.2167 120.013 119.9609 120.026 119.9472 119.9706 120.0821 120.3665 119.8142 119.8193 112.5743 112.346 110.7793 107.2702 106.9882 106.5358 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 8 8 8 2 2 2 1 1 3 3 5 5 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 13 13 5 5 14 14 1 1 1 15 15 15 16 16 16 6 6 19 19 7 7 20 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 3 4 5 12 15 16 17 18 17 18 17 18 6 7 6 7 6 7 9 13 9 13 10 14 10 14 11 19 11 19 11 20 11 20 22 23 24 22 23 24 22 23 24 10 21 10 21 9 21 9 21 -12.8282 111.7856 -140.1155 -97.3607 26.169 141.9292 173.7614 -60.5286 -64.1395 61.5705 64.7481 -169.5419 -67.3454 112.1019 168.1556 -12.3972 39.7214 -140.8314 179.4292 -0.8378 0.0051 179.738 -179.412 0.8594 0.0301 -179.6984 -0.0904 -179.9614 -179.83 0.2991 0.0199 179.9782 179.7544 -0.2873 -51.504 69.7284 -171.2518 -174.7341 -53.5017 65.5181 64.8773 -173.8903 -54.8705 0.1411 -179.8576 -179.988 0.0133 -0.1053 179.8934 179.9365 -0.0648 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-06 125 144 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 24 24 24 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= 5460 NPrTT= 26392 LenC2= 5013 LenP2D= 15979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.04D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00378 0.00651 0.00754 0.01171 0.01427 0.01600 0.02092 0.02095 0.02097 0.02101 0.02107 0.02125 0.02131 0.02156 0.04861 0.05521 0.05635 0.05824 0.07691 0.09503 0.10550 0.11504 0.13292 0.13937 0.15353 0.15846 0.15996 0.16000 0.16001 0.16001 0.16057 0.16077 0.16092 0.16280 0.18371 0.21011 0.22000 0.22014 0.22824 0.23238 0.23557 0.23955 0.25046 0.26345 0.28521 0.31781 0.32410 0.32944 0.33740 0.33829 0.34019 0.34160 0.34335 0.34834 0.35008 0.35064 0.41666 0.42076 0.43169 0.43632 0.45730 0.45809 0.46447 0.47911 0.68355 RFO step: Lambda=-7.97343782D-08. 1 2 3 0.00205454 0.00000275 0.00000000 0.00000231 0.00000019 0.00000019 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 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 4.36810 3.61066 3.04623 3.26921 3.50539 1.92996 1.92818 2.67251 2.67302 2.66978 2.07015 2.66955 2.07058 2.89903 2.09164 2.08258 2.67434 2.06995 2.67331 2.06982 2.07071 2.08681 2.08511 2.09274 1.68996 1.92736 1.70413 1.94081 2.12033 1.94930 1.80538 2.10524 2.06811 2.03755 2.11717 2.05453 2.11145 2.08275 2.09363 2.10680 2.08259 2.08180 2.11876 1.94761 1.84414 1.84479 1.93903 1.96684 1.91530 2.09598 2.09116 2.09604 2.09635 2.09084 2.09599 2.09723 2.09256 2.09340 1.95303 1.93163 1.91375 1.89217 1.88470 1.88674 0.12246 2.35222 -2.05174 -1.95940 0.15007 2.17997 2.85349 -0.70023 -1.34091 1.38856 0.86331 -2.69041 -1.10272 2.03028 3.01870 -0.13149 0.70972 -2.44046 3.13820 -0.00238 0.00549 -3.13509 -3.13846 0.01134 -0.00543 -3.13882 -0.00329 -3.14127 3.13729 -0.00070 0.00318 -3.13775 3.13638 -0.00454 -1.00876 1.10371 -3.09959 -3.06191 -0.94944 1.13045 1.06369 -3.10703 -1.02714 0.00112 -3.13956 3.13909 -0.00159 -0.00106 3.13961 3.13986 -0.00265 0.00004 0.00001 -0.00010 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00017 0.00014 -0.00015 -0.00010 0.00005 -0.00002 0.00000 -0.00006 -0.00002 0.00001 0.00001 -0.00002 -0.00008 -0.00008 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00005 -0.00016 -0.00005 0.00051 0.00027 -0.00025 -0.00024 0.00014 0.00055 -0.00026 0.00015 -0.00018 0.00004 0.00000 0.00011 -0.00011 -0.00004 0.00001 0.00003 -0.00016 0.00003 -0.00031 0.00005 0.00020 0.00016 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00020 -0.00013 0.00013 0.00003 -0.00007 -0.00017 0.00042 0.00063 0.00048 -0.00174 -0.00175 -0.00169 -0.00321 -0.00209 -0.00331 -0.00219 -0.00368 -0.00256 0.00164 0.00157 0.00165 0.00157 0.00166 0.00158 0.00009 0.00031 0.00017 0.00039 -0.00005 -0.00008 -0.00012 -0.00016 -0.00010 -0.00013 -0.00032 -0.00035 0.00001 -0.00010 0.00004 -0.00007 -0.00048 -0.00040 -0.00061 -0.00045 -0.00037 -0.00058 -0.00085 -0.00077 -0.00098 -0.00001 0.00004 0.00002 0.00006 0.00006 0.00001 0.00016 0.00012 -0.00007 0.00006 -0.00019 -0.00009 0.00010 -0.00006 0.00000 -0.00003 0.00006 0.00002 0.00000 0.00001 0.00001 -0.00013 0.00002 0.00004 0.00003 0.00001 0.00000 0.00002 0.00001 0.00002 0.00005 0.00001 0.00020 -0.00015 0.00037 0.00004 -0.00008 0.00004 -0.00019 0.00010 0.00013 0.00010 0.00004 -0.00001 -0.00003 0.00002 0.00005 -0.00006 0.00003 -0.00005 0.00003 0.00018 -0.00006 0.00015 -0.00013 -0.00006 -0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00007 0.00011 -0.00005 0.00000 0.00005 -0.00003 -0.00016 -0.00010 -0.00013 0.00025 0.00015 0.00013 -0.00154 -0.00059 -0.00148 -0.00053 -0.00165 -0.00070 0.00070 0.00070 0.00083 0.00084 0.00104 0.00105 -0.00001 -0.00006 -0.00001 -0.00006 0.00005 -0.00018 0.00005 -0.00017 0.00002 0.00010 0.00007 0.00015 -0.00009 0.00000 0.00013 0.00023 -0.00006 -0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00021 0.00023 0.00022 -0.00006 0.00000 -0.00015 -0.00009 0.00010 0.00004 0.00001 -0.00005 0.00014 0.00023 -0.00005 -0.00024 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00021 -0.00005 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00003 0.00003 0.00016 -0.00031 0.00033 0.00055 0.00019 -0.00020 -0.00043 0.00025 0.00068 -0.00016 0.00019 -0.00020 0.00001 0.00001 0.00016 -0.00017 -0.00001 -0.00004 0.00005 0.00002 -0.00003 -0.00017 -0.00008 0.00014 0.00010 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00013 -0.00003 0.00008 0.00002 -0.00002 -0.00020 0.00026 0.00052 0.00035 -0.00149 -0.00160 -0.00157 -0.00475 -0.00268 -0.00479 -0.00272 -0.00533 -0.00326 0.00234 0.00227 0.00248 0.00241 0.00270 0.00263 0.00008 0.00025 0.00016 0.00033 0.00000 -0.00026 -0.00007 -0.00033 -0.00008 -0.00003 -0.00026 -0.00020 -0.00008 -0.00010 0.00018 0.00016 -0.00054 -0.00044 -0.00065 -0.00046 -0.00037 -0.00058 -0.00064 -0.00055 -0.00076 -0.00007 0.00003 -0.00012 -0.00002 0.00015 0.00005 0.00017 0.00007 4.36824 3.61089 3.04618 3.26897 3.50539 1.92995 1.92816 2.67248 2.67302 2.66978 2.07017 2.66957 2.07057 2.89882 2.09158 2.08259 2.67435 2.06994 2.67328 2.06982 2.07071 2.08680 2.08514 2.09277 1.69012 1.92706 1.70446 1.94136 2.12052 1.94910 1.80495 2.10548 2.06880 2.03739 2.11736 2.05433 2.11146 2.08277 2.09378 2.10663 2.08258 2.08176 2.11882 1.94762 1.84412 1.84463 1.93895 1.96698 1.91540 2.09596 2.09120 2.09603 2.09635 2.09085 2.09598 2.09724 2.09255 2.09340 1.95315 1.93161 1.91384 1.89219 1.88468 1.88654 0.12272 2.35274 -2.05139 -1.96089 0.14848 2.17840 2.84874 -0.70291 -1.34570 1.38584 0.85797 -2.69367 -1.10038 2.03255 3.02118 -0.12908 0.71243 -2.43783 3.13828 -0.00212 0.00564 -3.13477 -3.13846 0.01108 -0.00550 -3.13915 -0.00337 -3.14130 3.13703 -0.00090 0.00309 -3.13785 3.13656 -0.00438 -1.00930 1.10327 -3.10024 -3.06237 -0.94981 1.12987 1.06304 -3.10758 -1.02790 0.00105 -3.13953 3.13896 -0.00161 -0.00091 3.13967 3.14003 -0.00258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000017 0.009676 0.002054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.330578e-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 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 2 8 3 4 5 17 18 6 7 9 13 10 14 12 15 16 11 19 11 20 21 22 23 24 2.3115 1.9107 1.612 1.73 1.855 1.0213 1.0203 1.4142 1.4145 1.4128 1.0955 1.4127 1.0957 1.5341 1.1068 1.1021 1.4152 1.0954 1.4147 1.0953 1.0958 1.1043 1.1034 1.1074 -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|-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|-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 2 1 1 1 3 3 4 2 2 17 2 2 6 5 5 9 5 5 10 1 1 1 12 12 15 6 6 11 7 7 11 9 9 10 8 8 8 22 22 23 1 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 3 4 5 4 5 5 17 18 18 6 7 7 9 13 13 10 14 14 12 15 16 15 16 16 11 19 19 11 20 20 10 21 21 22 23 24 23 24 24 96.8276 110.4298 97.6395 111.2003 121.4858 111.6868 103.4406 120.6211 118.4942 116.7429 121.3049 117.7158 120.9774 119.333 119.9559 120.711 119.3237 119.2785 121.3961 111.5897 105.6616 105.6987 111.0981 112.6916 109.7385 120.0907 119.8147 120.0942 120.1122 119.7963 120.0915 120.1622 119.8949 119.9429 111.9002 110.6745 109.65 108.4133 107.9853 108.1025 -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 = 0.0001|-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 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 8 8 8 2 2 2 1 1 3 3 5 5 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 13 13 5 5 14 14 1 1 1 15 15 15 16 16 16 6 6 19 19 7 7 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 2 2 2 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 3 4 5 12 15 16 17 18 17 18 17 18 6 7 6 7 6 7 9 13 9 13 10 14 10 14 11 19 11 19 11 20 11 20 22 23 24 22 23 24 22 23 24 10 21 10 21 9 21 9 7.0163 134.7721 -117.5558 -112.2652 8.5986 124.903 163.4927 -40.1201 -76.8283 79.5588 49.4638 -154.149 -63.1811 116.3264 172.9585 -7.534 40.6642 -139.8283 179.8058 -0.1361 0.3143 -179.6276 -179.8204 0.6498 -0.3112 -179.841 -0.1883 -179.9814 179.7532 -0.0399 0.1821 -179.7797 179.7016 -0.2603 -57.7976 63.2379 -177.5933 -175.4343 -54.3989 64.7699 60.9449 -178.0196 -58.8508 0.0639 -179.8836 179.8565 -0.091 -0.0609 179.8866 179.9009 -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 0 189.1304609999999 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1.3095 2.0447 -6.1262 -45.1021 -93.8246 -4.2616 8.5111 -11.3908 -0.1997 -30.9839 -21.5952 1.6262 -16.5783 -2741.3825 -579.4531 -537.3846 -219.5474 52.1336 -213.2412 -20.4690 58.3660 10.4482 -611.7142 -556.8089 -196.2288 -19.5468 19.8518 -72.6351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.1304609999999 AuxInfo=1/0/N:11,9,10,6,7,5,4,3,2;12,8,1/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;3.1/rA:24S1PO1NC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1;s6;s7;s9s10;s8;s6;s7;s8;s8;s4;s4;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311499 0.000000 3.246973 1.611994 0.000000 3.065798 1.729994 2.916239 0.000000 3.447478 1.854970 2.872177 2.815247 0.000000 3.935742 2.857818 4.176563 3.187210 1.414232 0.000000 4.451959 2.807555 3.123403 4.014485 1.414500 2.461728 0.000000 1.910678 3.169197 3.132180 4.334320 4.463883 5.347621 5.015287 0.000000 5.207767 4.166403 5.307978 4.540800 2.440002 1.412788 2.834449 6.527962 0.000000 5.606538 4.132075 4.529178 5.153032 2.440013 2.834322 1.412666 6.259476 2.452725 0.000000 5.922631 4.669561 5.450425 5.367041 2.815153 2.450227 2.449915 6.920645 1.415199 1.414655 0.000000 2.856791 4.164797 3.977005 4.934617 5.734120 6.584824 6.368496 1.534102 7.854738 7.674810 8.333959 0.000000 3.680139 2.993369 4.523750 2.840946 2.178834 1.095478 3.450498 5.355368 2.185604 3.929746 3.447455 6.441729 0.000000 4.595959 2.895649 2.610343 4.298575 2.171939 3.445925 1.095703 4.747535 3.929935 2.192924 3.451760 6.037561 4.342441 0.000000 2.453084 2.781710 2.271717 4.174030 4.055962 5.164580 4.380573 1.106847 6.302727 5.680362 6.520327 2.191126 5.355964 3.926296 0.000000 2.450453 3.917687 3.934835 5.200326 4.876172 5.679453 5.297958 1.102056 6.718855 6.400667 7.034767 2.207354 5.749944 5.063186 1.806533 0.000000 4.052499 2.415741 3.416536 1.021290 3.025893 3.260508 4.113129 5.288843 4.458315 5.112690 5.255572 5.898637 2.983736 4.459078 5.020422 6.146738 0.000000 3.046573 2.391284 3.406269 1.020350 3.739346 4.049128 4.953133 4.285533 5.425582 6.127308 6.324294 4.586010 3.529376 5.166303 4.301086 5.220347 1.738386 0.000000 5.852434 5.033522 6.293480 5.165687 3.433718 2.175928 3.929818 7.325768 1.095372 3.445203 2.181104 8.612564 2.516888 5.025297 7.208739 7.485904 5.034815 5.971634 0.000000 6.474027 4.982921 5.100664 6.099167 3.433598 3.929622 2.175562 6.899001 3.445205 1.095302 2.180525 8.320954 5.025047 2.527799 6.225120 6.975802 6.036526 7.073111 4.350129 0.000000 6.956169 5.765266 6.507411 6.420077 3.910924 3.441844 3.441825 7.941430 2.179290 2.179317 1.095771 9.379521 4.352774 4.359315 7.546209 7.986198 6.252525 7.376110 2.510590 2.510761 0.000000 3.046880 4.792755 4.887198 5.362799 6.300870 6.966455 7.070363 2.199250 8.237674 8.325265 8.844805 1.104295 6.681537 6.864226 3.117993 2.587276 6.362318 4.889139 8.892375 9.037133 9.874756 0.000000 3.077340 3.937945 3.678240 4.431889 5.690160 6.564597 6.391810 2.183163 7.903685 7.761152 8.427696 1.103394 6.372833 6.044546 2.506595 3.116791 5.336120 3.973680 8.668221 8.437263 9.505487 1.790726 0.000000 3.841412 4.966889 4.478175 5.875037 6.481663 7.441354 6.933736 2.173124 8.660008 8.229394 9.008837 1.107430 7.397316 6.461032 2.559031 2.541855 6.801969 5.574266 9.471327 8.765162 10.034018 1.789157 1.789757 0.000000 1.4030339 0.3782936 0.3695978 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 26392 LenC2= 4985 LenP2D= 15789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1180.12057159321 -1179.77712471430 0.343446878908 -1180.30598563069 -0.528860916391 -1180.49592766090 -0.189942030210 -1180.55180344224 -0.055875781334 -1180.55999914560 -0.008195703368 -1180.56097936428 -0.000980218677 -1180.56114585244 -0.000166488155 -1180.56116601194 -0.000020159504 -1180.56116939434 -0.000003382404 -1180.56114785266 0.000021541686 -1180.56114744689 0.000000405763 -1180.56114812114 -0.000000674245 -1180.56114823483 -0.000000113685 -1180.56114824905 -0.000000014229 -1180.56114824944 -0.000000000384 -1180.56114824953 -0.000000000090 -1180.56114824951 0.000000000017 -1180.56114824954 -0.000000000027 -1180.56114825 19 1.177096011674e+03 -4.609387864999e+03 1.339785543318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52952491e-01 -1.20775030e-01 4.76608230e-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 16 15 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002828648 0.049657167 0.025599491 -0.040206183 -0.013245676 0.083415841 0.034279510 -0.035254010 -0.103159348 0.001605852 -0.008578319 -0.001160368 0.012813432 -0.005445303 -0.000415059 -0.000963187 0.001321060 0.014891445 -0.002038448 -0.001377692 -0.015106909 0.005465078 0.005590850 -0.018079693 -0.002830221 0.001406100 0.007511087 -0.003879489 -0.000052002 -0.007191678 -0.011716117 0.001357602 0.000468502 0.016965869 -0.002151918 0.001083740 0.003084574 -0.000933376 -0.001335826 0.003184323 -0.000419878 0.001672189 -0.003434715 0.000153090 0.007499729 -0.000133229 -0.001788091 0.002023024 -0.008183785 0.000248908 0.000726100 0.001382547 0.009284173 0.001978173 -0.002032631 0.000655676 0.004291882 -0.002461671 -0.000157794 -0.003979397 -0.004034127 0.000399710 0.000170635 -0.000991895 0.002717973 0.002852520 -0.002407771 -0.004602639 0.000063447 0.003703636 0.001214391 -0.003819526 0.103159348 0.019371511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.59202351488 -1180.59206835492 -0.000044840037 -1180.59206524232 0.000003112602 -1180.59206874132 -0.000003499007 -1180.59205086785 0.000017873471 -1180.59205108103 -0.000000213176 -1180.59205106659 0.000000014434 -1180.59205116450 -0.000000097904 -1180.59205118596 -0.000000021467 -1180.59205118638 -0.000000000421 -1180.59205118654 -0.000000000156 -1180.59205118654 0.000000000000 -1180.59205118654 0.000000000000 -1180.59205119 13 1.176144672257e+03 -4.553968229829e+03 1.312756752918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 V V V V V V V V V V V -88.078989 -76.461908 -18.731001 -14.008107 -9.934955 -9.926630 -9.924423 -9.923454 -9.923235 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0.771921 0.809522 0.815859 0.863697 0.893766 0.897973 0.919552 0.920376 0.934834 0.947987 0.991127 1.001045 1.036245 1.056301 1.077692 1.085519 1.105758 1.115335 1.159265 1.179573 1.236473 1.259879 1.301508 1.461567 1.537714 4.655744 4.717614 4.803090 5.149283 5.160623 5.231724 6.289507 7.354232 22.290793 22.511800 22.526726 22.538469 22.625223 22.631125 22.659056 22.757227 31.407813 41.496048 166.660564 191.581235 121.096320 106.132611 29.119631 22.047795 15.954239 15.955094 15.956238 15.954847 15.956116 15.955998 15.958289 15.957735 18.393541 15.604466 17.454488 17.460587 17.473597 14.667087 14.672980 14.672913 2.560416 2.094029 1.534799 1.646703 1.655478 1.620169 1.906944 1.780984 1.471882 1.534366 1.719803 1.308910 1.219141 1.502341 1.400069 1.143693 1.291468 1.185081 1.191245 1.857211 1.222928 1.258456 1.419254 1.506123 1.431148 1.254108 1.653377 1.304312 1.456740 1.470074 2.108336 2.055983 1.862193 1.986768 1.386146 2.287769 1.932316 2.145364 2.005453 1.942764 1.588685 1.415345 1.321996 1.491525 1.161469 1.322106 1.283349 1.256791 1.354837 1.363999 0.924100 1.171791 0.948184 1.109364 1.030528 1.128421 1.331065 1.298061 1.329074 1.314453 1.486921 1.260268 1.461335 1.557616 1.467894 1.486582 1.582762 1.390232 2.031230 1.639349 1.649171 1.843738 1.609373 1.937976 2.103608 2.370349 2.175138 2.172499 2.227283 2.267339 1.777987 2.274139 2.452759 2.424159 2.331714 2.449862 2.176451 3.338084 2.136175 2.276395 2.397418 2.526610 2.574106 2.753764 2.617561 2.595652 2.631074 2.806201 2.896772 2.935979 2.886831 2.957827 3.087190 3.061797 2.955603 3.002405 2.827156 3.008479 2.896905 2.519877 2.648180 2.924111 2.971052 2.673714 2.728298 2.656005 2.720640 2.724689 2.959718 4.816367 11.497402 11.471640 11.544458 13.867019 13.847908 13.859693 25.473640 29.679339 57.408336 57.408264 57.407503 57.406160 57.393141 57.379748 57.395378 57.381593 80.075968 105.850259 431.462405 495.107752 1.176144672257D+03 PT1340S 2018-03-24T09:14:56.000+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 S P O N C C C C C C C C H H H H H H H H H H H H 0.044631 0.764629 -0.609535 -0.811795 -0.086524 -0.247307 -0.317860 -0.638078 -0.219039 -0.208565 -0.226970 -0.620496 0.281394 0.280988 0.309619 0.264121 0.316737 0.324944 0.239505 0.239579 0.236882 0.232404 0.228450 0.222286 0.00000 -9.92663 -9.92442 -9.92345 -9.92324 -9.92206 -9.91977 -9.88590 -7.67931 -6.43456 -5.70223 -5.69836 -5.68879 -4.65127 -4.65070 -4.64926 -0.87570 -0.80771 -0.79131 -0.71398 -0.69788 -0.69132 -0.63321 -0.58411 -0.56182 -0.54038 -0.51740 -0.48352 -0.46981 -0.42655 -0.41656 -0.41041 -0.39792 -0.38948 -0.37933 -0.36101 -0.34555 -0.33827 -0.33011 -0.31997 -0.31656 -0.30190 -0.27743 -0.24907 -0.24436 -0.24080 -0.22270 -0.22082 -0.20202 -0.08168 -0.05382 -0.04744 0.00301 0.02094 0.04993 0.07143 0.08371 0.10061 0.10799 0.11764 0.12187 0.12457 0.13455 0.13684 0.14884 0.15992 0.17307 0.17809 0.18811 0.20270 0.20706 0.21515 0.24722 0.26246 0.26306 0.27151 0.27559 0.28770 0.30993 0.31542 0.32336 0.32602 0.33763 0.34141 0.35198 0.35993 0.37585 0.38481 0.39035 0.39663 0.40039 0.42656 0.43034 0.43647 0.43812 0.45047 0.46580 0.49538 0.53083 0.56181 0.57749 0.57968 0.59231 0.60894 0.62737 0.65293 0.66053 0.67230 0.70018 0.71847 0.75566 0.77192 0.80952 0.81586 0.86370 0.89377 0.89797 0.91955 0.92038 0.93483 0.94799 0.99113 1.00104 1.03625 1.05630 1.07769 1.08552 1.10576 1.11533 1.15927 1.17957 1.23647 1.25988 1.30151 1.46157 1.53771 4.65574 4.71761 4.80309 5.14928 5.16062 5.23172 6.28951 7.35423 22.29079 22.51180 22.52673 22.53847 22.62522 22.63112 22.65906 22.75723 31.40781 41.49605 166.66056 191.58124 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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|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|V|V|V|V|V|V|V|V|V|V|V -88.07899 -76.46191 -18.73100 -14.00811 -9.93496 -9.92663 -9.92442 -9.92345 -9.92324 -9.92206 -9.91977 -9.88590 -7.67931 -6.43456 -5.70223 -5.69836 -5.68879 -4.65127 -4.65070 -4.64926 -0.87570 -0.80771 -0.79131 -0.71398 -0.69788 -0.69132 -0.63321 -0.58411 -0.56182 -0.54038 -0.51740 -0.48352 -0.46981 -0.42655 -0.41656 -0.41041 -0.39792 -0.38948 -0.37933 -0.36101 -0.34555 -0.33827 -0.33011 -0.31997 -0.31656 -0.30190 -0.27743 -0.24907 -0.24436 -0.24080 -0.22270 -0.22082 -0.20202 -0.08168 -0.05382 -0.04744 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74110 1.22726 0.97869 1.00848 1.07309 0.89474 1.80048 1.79769 1.79532 0.21123 0.21182 0.21212 0.71565 0.67542 0.64822 0.73596 0.69586 0.60156 0.74225 1.22731 0.95421 1.02753 0.99408 0.50868 1.83187 1.82919 1.82984 0.16459 0.16626 0.16502 0.59128 0.54039 0.56571 0.36370 0.43296 0.18791 1.13272 0.85910 0.96246 1.01442 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S P O N C C C C C C C C H H H H H H H H H H H H -0.024695 0.877217 -0.608769 -0.903725 -0.129986 -0.257916 -0.297614 -0.617498 -0.211633 -0.206245 -0.222561 -0.608053 0.270630 0.288106 0.312104 0.257537 0.348576 0.356239 0.235132 0.236324 0.234368 0.221302 0.233785 0.217373 0.00000 -8.12103403e-01 -1.77333870e-01 6.93400717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0642 -0.4507 1.7624 2.7514 -74.4320 -86.4284 -85.0575 1.0537 2.0681 -8.5071 7.5406 -4.4557 -3.0848 1.0537 2.0681 -8.5071 -74.5032 -77.1084 -23.2819 -0.7197 -3.7520 -9.8359 -33.8650 -23.8300 -2.9750 -16.7626 -2940.2916 -596.7120 -594.4577 -253.3713 19.5788 -223.5710 -24.0603 37.8981 -2.2516 -648.9853 -594.1974 -204.5121 -21.8307 12.8506 -88.6462 0 -1180.5920512 4.345E-9 2.853E-5 5.6062477,-3.3127374,-2.2935103,0.7834052,1.5375531,-6.3247982 C01 [X(C8H12N1O1P1S1)] -0.8121034 -0.1773339 0.6934007 @ -0.000010077 0.000054611 0.000008122 0.000020352 -0.000061015 -0.000054801 -0.000032264 0.000042918 0.000093825 0.000000063 0.000015008 -0.000093599 -0.000012992 -0.000012809 0.000031575 0.000011556 0.000005701 -0.000042382 0.000007233 -0.000021704 -0.000020792 0.000086996 -0.000043062 0.000012096 -0.000003745 0.000007163 0.000009239 -0.000003279 0.000007892 -0.000005314 0.000002176 0.000002524 -0.000020178 -0.000070516 0.000030361 0.000003535 -0.000017626 0.000008716 0.000005876 0.000008553 0.000006305 -0.000000162 0.000023326 -0.000000498 0.000013504 -0.000013676 0.000002809 0.000021225 -0.000012675 0.000010661 0.000043107 -0.000012798 -0.000027115 0.000019321 -0.000006665 0.000006465 -0.000013323 0.000005508 0.000004240 -0.000010269 -0.000000647 0.000005266 -0.000014049 0.000003983 -0.000007244 0.000008682 0.000008822 -0.000017566 -0.000000855 0.000018391 -0.000019627 0.000005615 189.1304609999999 AuxInfo=1/0/N:11,9,10,6,7,5,4,3,2;12,8,1/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;3.1/rA:24S1PO1NC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1;s6;s7;s9s10;s8;s6;s7;s8;s8;s4;s4;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000280841 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12NOPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.1304609999999 0 1 AuxInfo=1/0/N:11,9,10,6,7,5,4,3,2;12,8,1/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;3.1/rA:24S1PO1NC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1;s6;s7;s9s10;s8;s6;s7;s8;s8;s4;s4;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15922.inp" -scrdir="/scratch/" chk=000280841-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000280841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 31 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 14.0030740 12.0000000 12.0000000 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 0 1 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000188 0.000064 0.083096 0.031176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.774510e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 884.4747475393 160 360 160 53 53 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 24 24 24 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 0 189.1304609999999 AuxInfo=1/0/N:11,9,10,6,7,5,4,3,2;12,8,1/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;3.1/rA:24S1PO1NC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1;s6;s7;s9s10;s8;s6;s7;s8;s8;s4;s4;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311499 0.000000 3.246973 1.611995 0.000000 3.065799 1.729994 2.916240 0.000000 3.447478 1.854971 2.872177 2.815246 0.000000 3.935741 2.857818 4.176563 3.187209 1.414232 0.000000 4.451959 2.807555 3.123403 4.014485 1.414501 2.461729 0.000000 1.910678 3.169197 3.132180 4.334320 4.463883 5.347621 5.015288 0.000000 5.207767 4.166404 5.307979 4.540800 2.440003 1.412789 2.834450 6.527963 0.000000 5.606537 4.132075 4.529177 5.153031 2.440013 2.834322 1.412666 6.259476 2.452726 0.000000 5.922631 4.669561 5.450425 5.367040 2.815153 2.450228 2.449916 6.920645 1.415199 1.414655 0.000000 2.856791 4.164797 3.977004 4.934617 5.734120 6.584824 6.368496 1.534102 7.854739 7.674810 8.333959 0.000000 3.680138 2.993369 4.523749 2.840945 2.178833 1.095477 3.450498 5.355367 2.185604 3.929746 3.447454 6.441729 0.000000 4.595959 2.895649 2.610344 4.298575 2.171940 3.445926 1.095703 4.747536 3.929935 2.192923 3.451760 6.037562 4.342441 0.000000 2.453084 2.781710 2.271717 4.174031 4.055961 5.164580 4.380572 1.106847 6.302727 5.680362 6.520326 2.191126 5.355963 3.926296 0.000000 2.450453 3.917687 3.934835 5.200327 4.876172 5.679453 5.297958 1.102056 6.718855 6.400667 7.034767 2.207354 5.749943 5.063186 1.806533 0.000000 4.052500 2.415742 3.416537 1.021290 3.025893 3.260507 4.113129 5.288844 4.458314 5.112690 5.255572 5.898638 2.983736 4.459078 5.020422 6.146739 0.000000 3.046574 2.391284 3.406269 1.020350 3.739346 4.049128 4.953133 4.285533 5.425582 6.127308 6.324293 4.586011 3.529376 5.166304 4.301086 5.220348 1.738386 0.000000 5.852434 5.033521 6.293479 5.165686 3.433717 2.175928 3.929818 7.325768 1.095371 3.445203 2.181103 8.612564 2.516888 5.025296 7.208739 7.485904 5.034814 5.971633 0.000000 6.474026 4.982921 5.100664 6.099167 3.433598 3.929622 2.175562 6.899001 3.445205 1.095302 2.180525 8.320953 5.025047 2.527798 6.225120 6.975802 6.036526 7.073111 4.350129 0.000000 6.956169 5.765266 6.507411 6.420077 3.910924 3.441845 3.441825 7.941430 2.179290 2.179317 1.095771 9.379521 4.352775 4.359315 7.546208 7.986198 6.252525 7.376110 2.510590 2.510761 0.000000 3.046880 4.792754 4.887197 5.362799 6.300869 6.966454 7.070363 2.199250 8.237674 8.325264 8.844804 1.104294 6.681537 6.864226 3.117993 2.587276 6.362319 4.889140 8.892375 9.037133 9.874756 0.000000 3.077341 3.937945 3.678240 4.431889 5.690160 6.564596 6.391809 2.183163 7.903685 7.761152 8.427696 1.103394 6.372832 6.044546 2.506596 3.116792 5.336121 3.973680 8.668221 8.437263 9.505486 1.790727 0.000000 3.841411 4.966888 4.478174 5.875037 6.481663 7.441353 6.933735 2.173123 8.660008 8.229393 9.008836 1.107430 7.397315 6.461032 2.559031 2.541855 6.801969 5.574266 9.471326 8.765161 10.034018 1.789157 1.789757 0.000000 C8H12NOPS 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 0 189.1304609999999 AuxInfo=1/0/N:11,9,10,6,7,5,4,3,2;12,8,1/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;3.1/rA:24S1PO1NC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s1;s6;s7;s9s10;s8;s6;s7;s8;s8;s4;s4;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4030338 0.3782937 0.3695979 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= 5460 NPrTT= 26392 LenC2= 4985 LenP2D= 15789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1180.15056654928 -1179.57393758445 0.576628964824 -1180.22429541639 -0.650357831934 -1180.49416857459 -0.269873158206 -1180.57964367094 -0.085475096343 -1180.58886987158 -0.009226200648 -1180.59165760011 -0.002787728522 -1180.59202498145 -0.000367381343 -1180.59205641229 -0.000031430840 -1180.59205770146 -0.000001289170 -1180.59204343779 0.000014263672 -1180.59204064303 0.000002794759 -1180.59204401716 -0.000003374131 -1180.59204395575 0.000000061412 -1180.59204404367 -0.000000087920 -1180.59204404576 -0.000000002097 -1180.59204404583 -0.000000000067 -1180.59204404587 -0.000000000039 -1180.59204405 18 1.176144757544e+03 -4.553968527797e+03 1.312756978668e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047429. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.56D-15 1.33D-09 XBig12= 3.11D+02 7.02D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.56D-15 1.33D-09 XBig12= 7.44D+01 1.57D+00. 72 vectors produced by pass 2 Test12= 7.56D-15 1.33D-09 XBig12= 3.16D-01 7.91D-02. 72 vectors produced by pass 3 Test12= 7.56D-15 1.33D-09 XBig12= 1.13D-04 1.18D-03. 51 vectors produced by pass 4 Test12= 7.56D-15 1.33D-09 XBig12= 1.98D-08 1.61D-05. 6 vectors produced by pass 5 Test12= 7.56D-15 1.33D-09 XBig12= 1.38D-12 1.62D-07. 3 vectors produced by pass 6 Test12= 7.56D-15 1.33D-09 XBig12= 3.97D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 348 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.481 -0.973 127.435 0.829 -9.971 99.423 302.465 -0.348 282.362 -0.606 -63.902 210.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT869.400S 2018-03-24T09:18:41.000+01:00 -88.07898 -76.46190 -18.73100 -14.00809 -9.93496 -9.92663 -9.92442 -9.92345 -9.92323 -9.92205 -9.91977 -9.88591 -7.67930 -6.43456 -5.70223 -5.69835 -5.68878 -4.65126 -4.65070 -4.64925 -0.87570 -0.80770 -0.79131 -0.71398 -0.69787 -0.69131 -0.63321 -0.58411 -0.56182 -0.54038 -0.51740 -0.48352 -0.46981 -0.42655 -0.41655 -0.41042 -0.39792 -0.38948 -0.37933 -0.36100 -0.34554 -0.33827 -0.33011 -0.31996 -0.31656 -0.30191 -0.27743 -0.24908 -0.24435 -0.24080 -0.22270 -0.22081 -0.20201 -0.08168 -0.05382 -0.04744 0.00302 0.02095 0.04995 0.07145 0.08371 0.10067 0.10799 0.11765 0.12187 0.12458 0.13455 0.13684 0.14885 0.15992 0.17308 0.17808 0.18811 0.20271 0.20706 0.21516 0.24722 0.26246 0.26311 0.27154 0.27559 0.28772 0.30993 0.31543 0.32337 0.32601 0.33764 0.34144 0.35199 0.35994 0.37586 0.38483 0.39033 0.39664 0.40043 0.42656 0.43034 0.43650 0.43813 0.45048 0.46574 0.49538 0.53085 0.56181 0.57750 0.57971 0.59232 0.60895 0.62737 0.65297 0.66052 0.67235 0.70016 0.71846 0.75565 0.77192 0.80954 0.81588 0.86372 0.89376 0.89798 0.91955 0.92037 0.93484 0.94798 0.99117 1.00102 1.03627 1.05632 1.07769 1.08552 1.10579 1.11534 1.15926 1.17958 1.23647 1.25992 1.30154 1.46160 1.53772 4.65576 4.71762 4.80313 5.14929 5.16067 5.23174 6.28952 7.35424 22.29079 22.51180 22.52673 22.53847 22.62522 22.63113 22.65906 22.75723 31.40782 41.49605 166.66057 191.58124 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 S P O N C C C C C C C C H H H H H H H H H H H H -0.024889 0.877596 -0.608799 -0.903775 -0.130549 -0.257784 -0.297250 -0.617296 -0.211662 -0.206197 -0.222621 -0.608101 0.270597 0.288021 0.312065 0.257524 0.348569 0.356224 0.235146 0.236304 0.234401 0.221303 0.233794 0.217378 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S P O N C C C C C C C C -0.024889 0.877596 -0.608799 -0.198982 -0.130549 0.012813 -0.009229 -0.047707 0.023484 0.030107 0.011779 0.064374 0.00000 -8.51337247e-01 6.50565676e-01 -1.52479604e-01 1.90480628e+02 -9.73151279e-01 1.27434973e+02 8.29471959e-01 -9.97128711e+00 9.94234521e+01 0.0010 0.0015 0.0016 5.2908 11.5113 13.9253 27.0166 39.7345 47.0198 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8509 39.6110 47.0069 71.8605 135.3535 165.7691 192.6358 195.9290 243.5379 248.7756 287.5940 318.9385 344.4788 366.8232 399.6516 409.2448 440.8110 501.4875 521.2599 592.3009 610.4402 681.8988 703.8369 765.2545 769.3940 808.7558 865.7325 943.3240 965.1941 984.0731 986.0308 990.1703 992.6197 1007.9517 1021.2255 1055.6684 1072.2823 1079.5491 1093.2631 1174.5500 1186.7012 1256.3997 1302.2777 1309.3740 1382.5250 1391.2379 1428.2850 1444.1061 1464.1605 1464.9864 1475.4817 1559.3673 1588.7539 1595.2753 2980.2265 2993.7936 3072.8191 3081.1323 3106.7763 3130.1459 3138.6911 3147.4337 3157.4671 3169.3522 3514.5502 3664.1814 2.6883 3.4709 4.0808 6.7380 4.0152 2.6631 3.0657 2.7491 1.6163 5.1000 3.8494 4.0904 4.9210 1.6407 3.9320 2.6598 7.1799 3.0965 1.5433 5.1575 6.4108 6.3077 2.0273 1.5682 1.1483 5.5197 1.2417 1.3546 1.3448 1.9740 4.2008 1.9698 3.2351 1.3257 2.7852 1.4245 2.0315 1.6336 2.8431 1.0560 1.1246 1.2035 1.1730 1.3112 9.3112 1.2055 2.1197 1.0833 2.0567 1.0423 1.0463 1.1042 6.0444 5.8377 1.0368 1.0631 1.0970 1.1009 1.1025 1.0852 1.0879 1.0926 1.0968 1.1017 1.0448 1.1013 0.0011 0.0032 0.0053 0.0205 0.0433 0.0431 0.0670 0.0622 0.0565 0.1860 0.1876 0.2451 0.3441 0.1301 0.3700 0.2625 0.8220 0.4588 0.2471 1.0660 1.4075 1.7281 0.5917 0.5411 0.4005 2.1272 0.5483 0.7102 0.7381 1.1263 2.4064 1.1379 1.8780 0.7935 1.7114 0.9354 1.3762 1.1217 2.0021 0.8583 0.9331 1.1194 1.1721 1.3245 10.4858 1.3748 2.5478 1.3311 2.5977 1.3179 1.3421 1.5820 8.9892 8.7531 5.4257 5.6140 6.1026 6.1577 6.2698 6.2643 6.3146 6.3771 6.4425 6.5202 7.6036 8.7115 0.3311 0.9239 0.3587 1.1676 4.1157 7.1074 4.7938 3.7145 2.1497 4.0878 9.3295 2.9434 9.6454 29.5931 6.7160 6.6600 94.7021 95.6643 221.7875 5.7170 0.5720 7.2211 46.1445 67.0291 2.8228 116.5926 0.0920 6.3521 93.5156 40.6667 9.4705 10.8715 35.8342 0.3154 1.1621 0.4651 4.9456 1.7156 51.0318 0.0495 4.0416 14.3062 8.2944 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