Gaussian 09 GINC-KIMIK2029 CBGUSER 000276764 EM64L-G09RevD.01 21-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 182.11849999999993 0 1 AuxInfo=1/0/N:8,9,11,12,7,10,14,13,5,6,4,2,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:25ON2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2;s7;s7;s1;s8s10;s9s10;s2s3s4;s3s5s6;s8;s9;s11;s12;s1;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25650.inp" -scrdir="/scratch/" chk=000276764.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 000276764 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 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 R25 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 10 19 7 13 13 14 13 20 21 14 22 23 14 24 25 8 9 11 15 12 16 11 12 17 18 1.3792 0.9861 1.4204 1.3204 1.4159 1.3315 1.4199 1.0142 1.0119 1.424 1.0198 1.0133 1.4016 1.0101 1.0291 1.4101 1.4127 1.3947 1.0899 1.3906 1.0909 1.4016 1.4046 1.085 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 13 13 13 20 14 14 22 14 14 24 2 2 8 7 7 11 7 7 12 1 1 11 8 8 10 9 9 10 2 2 3 3 3 5 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 19 13 14 20 21 21 22 23 23 24 25 25 8 9 9 11 15 15 12 16 16 11 12 12 10 17 17 10 18 18 3 4 4 5 6 6 111.844 124.9021 125.4507 116.6153 116.5882 113.0836 114.4613 116.3898 111.7129 119.246 116.7655 113.8833 116.8077 122.941 120.0581 120.2043 119.568 120.2275 120.2724 119.7941 119.9263 122.5539 115.1103 122.3356 118.5691 120.394 121.0368 118.5591 121.7405 119.6999 122.2888 126.4958 111.185 116.0011 128.9096 115.0584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 7 7 14 14 13 13 20 20 21 21 22 22 23 23 24 24 25 25 2 2 9 9 2 2 8 8 7 7 15 15 7 7 16 16 1 1 12 12 1 1 11 11 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 7 7 13 13 13 13 14 14 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 11 12 8 9 3 4 2 4 5 6 2 3 2 3 3 6 3 6 3 5 3 5 11 15 11 15 12 16 12 16 10 17 10 17 10 18 10 18 8 17 8 17 9 18 9 18 0.941 -179.1647 134.9945 -50.0626 178.1332 0.3208 -10.2848 167.8292 -166.9584 15.186 -170.514 11.4693 -32.6797 149.3036 -6.0396 172.1185 -138.8393 39.3188 -156.7464 25.3812 -13.4126 168.7149 175.5227 -4.327 0.4259 -179.4238 -175.1395 3.8853 -0.3548 178.6699 -0.1739 179.946 179.6748 -0.2053 0.0348 179.7627 -178.9887 0.7393 179.7336 -0.3871 -0.1532 179.7262 -179.6716 0.5947 0.2229 -179.5108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 117 150 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= 5671 NPrTT= 29247 LenC2= 5092 LenP2D= 17277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.19D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00956 0.01388 0.01452 0.01535 0.01587 0.01633 0.01880 0.01950 0.01968 0.02024 0.02038 0.02050 0.02059 0.02079 0.02103 0.02118 0.02136 0.02186 0.03453 0.05223 0.13547 0.14804 0.15669 0.15977 0.15998 0.16002 0.16004 0.16016 0.16029 0.16117 0.16431 0.17624 0.21985 0.22897 0.23307 0.24549 0.24862 0.25017 0.25148 0.25522 0.28457 0.34595 0.34801 0.34996 0.35189 0.35342 0.37375 0.40684 0.41508 0.41705 0.42205 0.42818 0.43302 0.44296 0.44549 0.44720 0.45262 0.45513 0.45582 0.45679 0.45915 0.47165 0.48126 0.50205 0.53525 0.62752 0.64275 1.46206 RFO step: Lambda=-6.35779103D-07. 1 2 3 0.00197670 0.00000247 0.00000000 0.00004318 0.00004315 0.00004315 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.66821 1.86899 2.68209 2.54060 2.63046 2.54467 2.62427 1.92064 1.92121 2.61652 1.92081 1.91835 2.58708 1.92349 2.01733 2.68879 2.70181 2.66547 2.06919 2.66216 2.07105 2.67495 2.66999 2.07604 2.06845 1.92734 2.15390 2.10670 2.04902 2.11513 2.11122 2.03951 2.14254 2.10111 2.14830 1.93960 2.19523 2.07274 2.15299 2.05439 2.11745 2.06596 2.09977 2.11657 2.08360 2.08227 2.14695 2.04264 2.09356 2.09190 2.09058 2.10071 2.09236 2.11523 2.07552 2.15711 2.16679 1.95901 2.02973 2.16540 2.08805 -0.00273 -3.13516 2.36524 -0.86244 3.04451 -0.12430 -0.01841 -3.13566 -3.12521 0.01832 -3.07221 0.04488 -0.06345 3.05364 0.00007 3.13981 -3.13456 0.00518 -3.13365 0.00994 -0.00325 3.14034 3.07551 -0.06758 0.01512 -3.12797 -3.07040 0.02940 -0.01405 3.08575 -0.00331 3.13819 3.13981 -0.00187 0.00112 3.12920 -3.09871 0.02938 3.14089 -0.00061 -0.01012 3.13157 -3.13929 0.01551 0.01117 -3.11721 0.00023 0.00001 0.00005 -0.00006 0.00005 -0.00009 -0.00004 0.00001 0.00006 0.00003 0.00002 0.00010 -0.00003 0.00004 -0.00021 0.00006 0.00005 0.00015 0.00000 0.00018 0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00003 0.00006 0.00004 -0.00006 0.00001 0.00005 0.00000 -0.00002 0.00002 -0.00006 0.00009 -0.00003 -0.00005 0.00011 -0.00005 0.00004 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00006 0.00013 -0.00019 0.00000 0.00001 0.00002 0.00001 0.00006 -0.00004 -0.00006 0.00003 -0.00007 -0.00006 0.00006 -0.00002 0.00003 -0.00006 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00018 0.00007 -0.00002 -0.00002 0.00004 0.00000 0.00005 -0.00002 -0.00007 -0.00003 -0.00003 -0.00002 0.00010 -0.00006 -0.00037 -0.00003 0.00001 -0.00006 -0.00001 -0.00006 -0.00003 -0.00007 -0.00009 -0.00005 -0.00002 -0.00011 -0.00006 0.00007 -0.00024 -0.00008 0.00007 -0.00009 -0.00040 -0.00022 -0.00015 -0.00005 -0.00014 -0.00003 0.00008 -0.00003 0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00006 0.00003 0.00003 -0.00004 -0.00005 0.00010 0.00002 -0.00009 0.00007 -0.00003 0.00015 -0.00017 0.00009 0.00005 -0.00014 0.00015 0.00005 0.00060 0.00075 0.00127 0.00009 -0.00165 -0.00060 0.00000 -0.00010 0.00155 0.00050 -0.00059 -0.00164 0.00124 0.00133 0.00167 0.00176 0.00165 0.00155 0.00096 0.00086 -0.00002 0.00001 -0.00017 -0.00014 0.00004 0.00021 0.00019 0.00036 -0.00001 -0.00006 -0.00004 -0.00009 -0.00004 -0.00017 -0.00021 -0.00034 0.00006 0.00012 0.00016 0.00022 -0.00005 0.00009 -0.00014 -0.00001 0.00027 -0.00004 0.00013 -0.00023 0.00023 -0.00028 0.00008 0.00008 0.00020 0.00029 0.00013 0.00025 0.00008 0.00011 -0.00058 0.00011 0.00010 0.00027 0.00002 0.00030 0.00005 0.00009 0.00005 -0.00001 -0.00002 0.00005 0.00028 0.00003 -0.00048 0.00000 0.00004 0.00009 -0.00009 0.00002 -0.00045 0.00099 -0.00055 -0.00032 0.00039 -0.00011 0.00009 -0.00015 0.00006 0.00005 -0.00001 -0.00006 0.00002 -0.00002 0.00001 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00014 0.00013 0.00000 0.00034 0.00050 -0.00084 0.00021 0.00050 0.00102 0.00045 0.00031 -0.00001 0.00031 0.00059 -0.00156 -0.00047 0.00187 0.00158 -0.00177 -0.00207 0.00170 0.00066 -0.00151 -0.00255 0.00029 0.00141 -0.00042 0.00070 0.00019 -0.00017 0.00070 0.00034 0.00009 -0.00045 -0.00048 -0.00103 -0.00041 -0.00046 -0.00004 -0.00009 -0.00003 0.00003 0.00052 0.00058 0.00017 0.00022 -0.00013 -0.00007 0.00006 0.00000 0.00034 0.00028 0.00045 0.00003 0.00011 -0.00025 0.00027 -0.00028 0.00013 0.00006 0.00012 0.00026 0.00009 0.00023 0.00018 0.00005 -0.00095 0.00008 0.00010 0.00021 0.00001 0.00023 0.00002 0.00002 -0.00004 -0.00005 -0.00003 -0.00006 0.00021 0.00010 -0.00072 -0.00008 0.00010 0.00023 -0.00025 0.00004 -0.00048 0.00105 -0.00058 -0.00035 0.00047 -0.00014 0.00013 -0.00017 0.00004 0.00003 0.00000 -0.00005 -0.00005 0.00001 0.00004 -0.00008 -0.00005 0.00013 0.00001 -0.00009 0.00008 -0.00016 0.00030 -0.00016 0.00043 0.00054 -0.00098 0.00036 0.00055 0.00162 0.00120 0.00158 0.00008 -0.00135 -0.00001 -0.00156 -0.00056 0.00342 0.00207 -0.00236 -0.00371 0.00294 0.00199 0.00015 -0.00079 0.00193 0.00296 0.00054 0.00156 0.00017 -0.00016 0.00053 0.00020 0.00013 -0.00024 -0.00029 -0.00067 -0.00041 -0.00052 -0.00008 -0.00019 -0.00007 -0.00014 0.00031 0.00023 0.00023 0.00034 0.00004 0.00014 0.00002 0.00009 0.00020 0.00027 2.66866 1.86902 2.68220 2.54035 2.63073 2.54438 2.62440 1.92069 1.92134 2.61679 1.92090 1.91858 2.58726 1.92354 2.01638 2.68887 2.70191 2.66568 2.06920 2.66240 2.07107 2.67497 2.66995 2.07599 2.06842 1.92728 2.15412 2.10680 2.04830 2.11505 2.11132 2.03974 2.14229 2.10115 2.14782 1.94065 2.19465 2.07239 2.15346 2.05424 2.11758 2.06579 2.09981 2.11661 2.08360 2.08222 2.14690 2.04265 2.09360 2.09181 2.09053 2.10084 2.09238 2.11514 2.07559 2.15695 2.16709 1.95884 2.03016 2.16595 2.08708 -0.00236 -3.13461 2.36685 -0.86125 3.04609 -0.12423 -0.01975 -3.13567 -3.12678 0.01775 -3.06879 0.04695 -0.06581 3.04994 0.00301 -3.14138 -3.13441 0.00439 -3.13171 0.01290 -0.00271 -3.14128 3.07568 -0.06774 0.01566 -3.12776 -3.07026 0.02916 -0.01434 3.08508 -0.00372 3.13767 3.13973 -0.00206 0.00106 3.12906 -3.09840 0.02961 3.14112 -0.00027 -0.01008 3.13171 -3.13927 0.01560 0.01137 -3.11694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000056 0.007990 0.001977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.939407e-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 R25 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 10 19 7 13 13 14 13 20 21 14 22 23 14 24 25 8 9 11 15 12 16 11 12 17 18 1.412 0.989 1.4193 1.3444 1.392 1.3466 1.3887 1.0164 1.0167 1.3846 1.0164 1.0151 1.369 1.0179 1.0675 1.4228 1.4297 1.4105 1.095 1.4088 1.096 1.4155 1.4129 1.0986 1.0946 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 10 7 13 13 13 20 14 14 22 14 14 24 2 2 8 7 7 11 7 7 12 1 1 11 8 8 10 9 9 10 2 2 3 3 3 5 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 19 13 14 20 21 21 22 23 23 24 25 25 8 9 9 11 15 15 12 16 16 11 12 12 10 17 17 10 18 18 3 4 4 5 6 6 110.4283 123.4096 120.7049 117.4 121.1882 120.9638 116.8552 122.7587 120.3849 123.0886 111.1307 125.7773 118.7593 123.3573 117.7078 121.3209 118.3709 120.3081 121.2707 119.3813 119.3052 123.0113 117.0347 119.9519 119.8568 119.7813 120.3619 119.8836 121.1936 118.9184 123.5932 124.1481 112.2429 116.2947 124.0686 119.6367 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 19 19 13 13 7 7 14 14 13 13 20 20 21 21 22 22 23 23 24 24 25 25 2 2 9 9 2 2 8 8 7 7 15 15 7 7 16 16 1 1 12 12 1 1 11 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 13 13 13 13 14 14 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 11 12 8 9 3 4 2 4 5 6 2 3 2 3 3 6 3 6 3 5 3 5 11 15 11 15 12 16 12 16 10 17 10 17 10 18 10 18 8 17 8 17 9 18 9 -0.1563 -179.6313 135.518 -49.4144 174.4378 -7.1221 -1.0546 -179.6598 -179.0616 1.0494 -176.0249 2.5713 -3.6352 174.961 0.0038 -180.1021 -179.5972 0.2969 -179.5449 0.5696 -0.1863 -180.0718 176.2137 -3.8721 0.8665 -179.2193 -175.9209 1.6845 -0.8048 176.8006 -0.1896 179.8051 179.898 -0.1073 0.0644 179.2902 -177.5428 1.6831 179.9598 -0.0348 -0.5798 179.4255 -179.8678 0.8888 0.6402 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-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 0 182.11849999999993 AuxInfo=1/0/N:8,9,11,12,7,10,14,13,5,6,4,2,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:25ON2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2;s7;s7;s1;s8s10;s9s10;s2s3s4;s3s5s6;s8;s9;s11;s12;s1;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.568942 0.000000 7.841423 2.396993 0.000000 6.467458 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5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85948 0.94578 0.88994 1.02608 1.25876 1.18835 0.26626 0.46958 0.39689 1.15952 0.83059 0.85438 0.75107 0.94040 0.96759 1.08277 0.00783 0.35544 0.25818 1.15955 0.83063 0.86524 0.69198 0.95886 0.96950 1.05922 0.07595 0.33265 0.23313 1.15921 0.83118 0.83351 0.74702 1.00478 1.14952 0.96279 0.18771 0.50018 0.22347 1.15924 0.83116 0.83546 0.75531 0.93010 1.19087 0.98695 0.17269 0.55212 0.18750 1.15917 0.83125 0.83140 0.73554 1.02656 1.12690 0.97516 0.25388 0.44089 0.21902 1.17436 0.81410 0.76086 0.37054 0.84438 0.85473 0.89280 -0.07764 0.08913 0.01878 1.17437 0.81404 0.75319 0.52816 0.92105 0.82839 0.87451 0.06830 0.21678 0.18782 1.17434 0.81406 0.75086 0.52393 0.92664 0.82995 0.87746 0.03000 0.20975 0.19941 1.17442 0.81405 0.77708 0.29294 0.75999 0.87396 0.91730 -0.01275 0.09996 0.01437 1.17429 0.81415 0.74493 0.51249 0.92896 0.84809 0.87936 0.10891 0.21247 0.16768 1.17432 0.81411 0.74970 0.52770 0.93087 0.83900 0.87418 0.06994 0.20646 0.16615 1.17449 0.81442 0.78077 0.26955 0.86996 0.79680 0.84223 0.06459 0.19716 0.11077 1.17453 0.81454 0.78378 0.24092 0.84917 0.78187 0.85678 0.01049 0.17414 0.13211 0.51612 0.23334 0.51541 0.21367 0.51904 0.25699 0.51417 0.23237 0.48693 0.16423 0.49494 0.18964 0.50069 0.18989 0.49205 0.18818 0.50233 0.20870 0.50123 0.19807 0.46967 0.15477 2.3689 -1.5270 1.7010 3.2919 -61.0110 -83.4515 -70.7717 5.0837 -1.7875 3.0445 10.7337 -11.7067 0.9730 5.0837 -1.7875 3.0445 99.8630 -29.7468 31.6638 -10.7151 -43.7892 79.1045 4.9560 -14.2799 12.8184 24.8498 -3312.7577 -231.0651 -563.3190 62.4449 -119.3348 -37.8750 15.5197 20.9297 57.5577 -806.4956 -698.8801 -118.1063 7.2223 25.0274 5.7924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11849999999993 AuxInfo=1/0/N:8,9,11,12,7,10,14,13,5,6,4,2,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:25ON2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2;s7;s7;s1;s8s10;s9s10;s2s3s4;s3s5s6;s8;s9;s11;s12;s1;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.682795 0.000000 7.924815 2.411633 0.000000 6.466516 2.414958 2.308582 0.000000 9.872842 4.204542 2.319978 4.620197 0.000000 7.975084 2.578267 2.398520 4.200219 2.380347 0.000000 4.265604 1.419302 3.724251 2.909284 5.619346 3.872750 0.000000 3.758943 2.445845 4.791466 4.093137 6.488409 4.500424 1.422848 0.000000 3.707387 2.508015 4.419485 3.099915 6.450551 4.924319 1.429736 2.441390 0.000000 1.411956 4.271762 6.531909 5.187305 8.465574 6.589399 2.854869 2.445644 2.442189 0.000000 2.484968 3.748539 6.102537 5.091814 7.871389 5.860113 2.469931 1.410506 2.821564 1.415520 0.000000 2.409030 3.788768 5.813114 4.331047 7.838743 6.191277 2.473813 2.823166 1.408756 1.412897 2.448888 0.000000 6.562198 1.344428 1.391979 1.388704 3.616211 2.825030 2.433771 3.591939 3.101460 5.179028 4.825178 4.470201 0.000000 8.493252 2.823758 1.346580 3.571592 1.384605 1.369022 4.239287 5.117717 5.123179 7.084951 6.493330 6.496382 2.380145 0.000000 4.657487 2.642027 4.792557 4.497307 6.226523 4.176781 2.168889 1.094969 3.430825 3.440749 2.178831 3.918095 3.793670 4.917097 0.000000 4.575043 2.757675 4.131547 2.786812 6.169255 4.958107 2.186958 3.436959 1.095953 3.430950 3.916787 2.167278 2.953105 4.940181 4.338557 0.000000 2.750208 4.620605 6.957002 6.047864 8.608893 6.519986 3.460045 2.176179 3.920141 2.186932 1.098594 3.446771 5.734215 7.252982 2.508757 5.015272 0.000000 2.601334 4.688590 6.518392 4.901973 8.570908 7.052350 3.470571 3.917497 2.186316 2.165653 3.433426 1.094575 5.213618 7.271714 5.012414 2.512326 4.341560 0.000000 0.989029 6.123163 8.433613 7.077695 10.308358 8.313317 4.731338 3.940943 4.424381 1.986612 2.541696 3.245400 7.088163 8.923888 4.670884 5.377283 2.385043 3.571268 0.000000 7.398170 3.297446 2.414891 1.016357 4.556208 4.659804 3.921240 5.085267 4.055145 6.155241 6.086491 5.253313 2.064110 3.761189 5.424701 3.605081 7.025927 5.728863 8.026070 0.000000 5.659116 2.681610 3.257708 1.016663 5.577402 4.887947 2.647312 3.729272 2.583070 4.458282 4.508254 3.615068 2.103414 4.447936 4.301246 2.423778 5.472591 4.149074 6.290284 1.769135 0.000000 10.332055 4.701353 2.458715 4.591574 1.016447 3.278802 6.090769 7.055594 6.805736 8.931025 8.421315 8.211161 3.849687 2.054709 6.863597 6.417363 9.205041 8.878621 10.816796 4.304946 5.596800 0.000000 10.491442 4.873910 3.263506 5.571912 1.015149 2.632449 6.276083 7.035561 7.172448 9.090135 8.420966 8.534535 4.478036 2.113949 6.678899 6.941483 9.094489 9.294310 10.880651 5.559157 6.503234 1.762815 0.000000 8.650506 3.505644 3.324346 5.216994 2.632873 1.017867 4.706354 5.176718 5.776655 7.297100 6.496471 6.983962 3.842810 2.105179 4.739809 5.842526 7.061848 7.852992 8.930345 5.650455 5.900326 3.637168 2.477663 0.000000 6.913517 1.679921 2.511052 3.730214 3.283754 1.067523 2.857186 3.450962 3.978493 5.530178 4.798956 5.191249 2.359905 2.016812 3.209001 4.157561 5.485091 6.094722 7.246071 4.389404 4.243406 4.068258 3.671002 1.856390 0.000000 2.0653102 0.2899151 0.2664049 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= 158 158 158 158 158 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 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 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= 5671 NPrTT= 29247 LenC2= 5108 LenP2D= 17352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.38D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -659.313584322047 -659.360996902371 -0.047412580324 -659.555922501349 -0.194925598978 -659.572545036661 -0.016622535313 -659.599700961424 -0.027155924762 -659.602057951202 -0.002356989778 -659.602357903177 -0.000299951975 -659.602376046018 -0.000018142841 -659.602382514976 -0.000006468959 -659.602418149595 -0.000035634618 -659.602418106155 0.000000043439 -659.602418297605 -0.000000191450 -659.602418321001 -0.000000023396 -659.602418330964 -0.000000009962 -659.602418331271 -0.000000000307 -659.602418331311 -0.000000000040 -659.602418331317 -0.000000000006 -659.602418331 17 6.567319532677e+02 -3.203461414786e+03 1.055602813389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.31981815e-01 -6.00750861e-01 6.69241457e-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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.025887328 0.001720233 0.000372315 0.002165977 -0.003587856 0.005492406 -0.004024167 0.006587460 -0.003971989 0.001811983 -0.005671605 0.014133144 -0.012567135 -0.008998608 0.003503591 -0.006616065 0.003425561 -0.013640165 0.018818144 -0.002070781 0.001050824 0.002533767 -0.001954228 0.003691454 0.005173535 0.003440566 -0.006397330 -0.001046399 0.002186496 -0.003798009 0.000067672 0.000190879 -0.000991750 -0.001353976 0.000216703 0.000148272 0.014893791 0.004574963 -0.004568545 0.004818861 -0.002047054 0.000005456 0.003458696 -0.000533698 0.001094347 0.002264942 0.000863530 -0.001533190 -0.005043486 -0.004037725 0.005729310 -0.003151142 0.001757753 -0.001726642 -0.000945932 -0.001018359 0.001295362 0.009870435 0.002509331 0.000085917 -0.013389634 0.001708672 -0.000369033 -0.005715508 0.002801608 -0.005741817 0.004919292 0.002519207 0.011404482 0.011567877 0.004419879 0.004439462 -0.002624201 -0.009002926 -0.009707874 0.025887328 0.006625921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -659.618882008461 -659.618966978501 -0.000084970040 -659.618966252937 0.000000725564 -659.618967703517 -0.000001450580 -659.618962165171 0.000005538346 -659.618962064079 0.000000101091 -659.618962311596 -0.000000247516 -659.618962343053 -0.000000031458 -659.618962354351 -0.000000011298 -659.618962354537 -0.000000000186 -659.618962354554 -0.000000000017 -659.618962354549 0.000000000005 -659.618962355 12 6.565231061830e+02 -3.211350157331e+03 1.059712207057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 V V V V -18.781155 -14.015576 -13.996085 -13.995084 -13.962241 -13.960816 -10.009113 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85944 0.94815 0.90010 1.01294 1.25629 1.18309 0.28225 0.47105 0.39519 1.15946 0.83069 0.84126 0.77887 0.93354 1.01932 1.05403 0.06374 0.39886 0.25822 1.15954 0.83063 0.86535 0.69523 0.94704 1.00091 1.04748 0.07267 0.34677 0.23871 1.15907 0.83135 0.82155 0.72677 0.99831 1.17674 0.97762 0.20039 0.51209 0.23306 1.15905 0.83139 0.82055 0.71850 0.94812 1.20271 1.00791 0.18121 0.52952 0.22840 1.15913 0.83125 0.82684 0.73617 1.04222 1.14405 0.95311 0.28377 0.50039 0.16295 1.17439 0.81412 0.76052 0.37446 0.84530 0.84354 0.88550 -0.06691 0.07417 -0.00152 1.17439 0.81407 0.75225 0.54095 0.91156 0.82210 0.87599 0.07239 0.21810 0.19057 1.17437 0.81409 0.74861 0.53775 0.91504 0.82783 0.87464 0.05548 0.21505 0.20985 1.17445 0.81409 0.77317 0.32112 0.74915 0.86811 0.91210 -0.01013 0.11304 0.01674 1.17434 0.81417 0.74487 0.52812 0.91906 0.83925 0.87350 0.10004 0.21471 0.15496 1.17435 0.81414 0.74952 0.53700 0.92087 0.83349 0.87199 0.07000 0.20786 0.16089 1.17447 0.81441 0.78232 0.22343 0.88047 0.79141 0.84590 0.04349 0.17629 0.08162 1.17448 0.81450 0.78635 0.17714 0.85326 0.78442 0.87502 -0.00370 0.16270 0.13174 0.51418 0.24290 0.51482 0.21973 0.51380 0.27244 0.51184 0.24229 0.48637 0.16520 0.48883 0.18567 0.49028 0.17144 0.48668 0.17635 0.49473 0.19903 0.49603 0.21685 0.43710 0.13278 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 O N N N N N C C C C C C C C H H H H H H H H H H H -0.440816 -0.337989 -0.204325 -0.636943 -0.627364 -0.639884 0.296437 -0.372353 -0.372712 0.268152 -0.363010 -0.340109 0.186177 0.244088 0.242914 0.265450 0.213753 0.245864 0.348437 0.325496 0.338273 0.336968 0.306243 0.287124 0.430127 0.00000 1.26087451e+00 -2.88832618e-01 6.85429986e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2048 -0.7341 1.7422 3.7209 -57.8333 -85.0840 -69.1866 9.4203 0.3734 0.6391 12.8680 -14.3827 1.5147 9.4203 0.3734 0.6391 136.0297 -27.4711 31.1203 -9.6412 -15.2888 89.4026 6.8285 -13.2191 12.5291 23.0845 -3142.2293 -230.9817 -518.5286 259.3758 -63.2250 -23.8186 5.9535 56.1735 40.5549 -779.0567 -675.9531 -124.4474 13.3016 26.0174 4.6506 0 -659.6189624 4.472E-9 7.573E-5 9.5670477,-10.693182,1.1261343,7.0037826,0.2776437,0.475159 C01 [X(C8H11N5O1)] 1.2608745 -0.2888326 0.68543 @ -0.000210473 -0.000003050 0.000006940 0.000070875 -0.000154906 -0.000010830 0.000108577 0.000005486 0.000080496 0.000013463 -0.000000444 -0.000002065 -0.000001079 -0.000079220 0.000042777 -0.000158673 -0.000090268 -0.000093267 0.000087756 0.000035929 -0.000066770 0.000071102 0.000009858 0.000049823 0.000086849 -0.000044759 -0.000018336 0.000189734 0.000012358 -0.000036945 -0.000139919 -0.000023817 0.000049124 -0.000165573 0.000021300 -0.000007199 -0.000080889 0.000173956 -0.000026601 -0.000166953 -0.000015576 -0.000168978 0.000021650 0.000005461 -0.000009136 0.000005798 0.000033061 0.000007903 0.000007725 -0.000005819 -0.000012501 0.000010774 -0.000005003 0.000007038 -0.000017380 0.000006180 0.000004949 0.000054254 -0.000006842 0.000035654 -0.000061478 -0.000021443 0.000017909 0.000000168 0.000015841 -0.000030919 0.000042739 0.000036151 0.000088357 0.000031045 0.000043876 0.000019030 0.000199905 0.000051693 0.000073549 182.11849999999993 AuxInfo=1/0/N:8,9,11,12,7,10,14,13,5,6,4,2,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:25ON2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2;s7;s7;s1;s8s10;s9s10;s2s3s4;s3s5s6;s8;s9;s11;s12;s1;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000276764 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H11N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11849999999993 0 1 AuxInfo=1/0/N:8,9,11,12,7,10,14,13,5,6,4,2,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:25ON2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2;s7;s7;s1;s8s10;s9s10;s2s3s4;s3s5s6;s8;s9;s11;s12;s1;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26355.inp" -scrdir="/scratch/" chk=000276764-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 000276764 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 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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| 0.000217 0.000076 0.015528 0.006409 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.768326e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.4959213045 162 380 162 51 51 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 0 182.11849999999993 AuxInfo=1/0/N:8,9,11,12,7,10,14,13,5,6,4,2,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:25ON2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2;s7;s7;s1;s8s10;s9s10;s2s3s4;s3s5s6;s8;s9;s11;s12;s1;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.682795 0.000000 7.924814 2.411632 0.000000 6.466516 2.414958 2.308581 0.000000 9.872842 4.204542 2.319978 4.620196 0.000000 7.975084 2.578266 2.398520 4.200218 2.380347 0.000000 4.265605 1.419302 3.724251 2.909283 5.619345 3.872749 0.000000 3.758942 2.445845 4.791466 4.093136 6.488409 4.500424 1.422849 0.000000 3.707387 2.508015 4.419485 3.099914 6.450550 4.924319 1.429735 2.441389 0.000000 1.411956 4.271763 6.531909 5.187305 8.465574 6.589399 2.854869 2.445644 2.442189 0.000000 2.484968 3.748539 6.102537 5.091814 7.871388 5.860113 2.469932 1.410506 2.821564 1.415521 0.000000 2.409030 3.788768 5.813113 4.331047 7.838742 6.191276 2.473813 2.823166 1.408756 1.412896 2.448888 0.000000 6.562198 1.344428 1.391979 1.388704 3.616210 2.825030 2.433771 3.591938 3.101460 5.179027 4.825178 4.470201 0.000000 8.493252 2.823758 1.346581 3.571592 1.384605 1.369022 4.239287 5.117717 5.123179 7.084951 6.493330 6.496382 2.380146 0.000000 4.657487 2.642027 4.792557 4.497307 6.226523 4.176781 2.168890 1.094969 3.430825 3.440749 2.178831 3.918095 3.793669 4.917097 0.000000 4.575042 2.757676 4.131547 2.786813 6.169255 4.958106 2.186957 3.436959 1.095953 3.430949 3.916788 2.167277 2.953106 4.940181 4.338557 0.000000 2.750207 4.620605 6.957002 6.047864 8.608893 6.519986 3.460046 2.176179 3.920141 2.186932 1.098594 3.446771 5.734215 7.252982 2.508758 5.015272 0.000000 2.601334 4.688590 6.518392 4.901972 8.570907 7.052350 3.470571 3.917497 2.186316 2.165653 3.433426 1.094576 5.213618 7.271715 5.012414 2.512326 4.341560 0.000000 0.989029 6.123164 8.433614 7.077695 10.308358 8.313318 4.731339 3.940943 4.424382 1.986613 2.541696 3.245400 7.088164 8.923889 4.670885 5.377284 2.385043 3.571268 0.000000 7.398170 3.297445 2.414890 1.016358 4.556207 4.659803 3.921239 5.085267 4.055145 6.155241 6.086491 5.253313 2.064109 3.761189 5.424700 3.605081 7.025927 5.728863 8.026070 0.000000 5.659116 2.681611 3.257708 1.016664 5.577402 4.887947 2.647312 3.729272 2.583070 4.458282 4.508254 3.615068 2.103414 4.447936 4.301246 2.423779 5.472592 4.149074 6.290284 1.769135 0.000000 10.332054 4.701352 2.458715 4.591573 1.016447 3.278802 6.090768 7.055594 6.805735 8.931025 8.421314 8.211161 3.849687 2.054709 6.863596 6.417363 9.205041 8.878621 10.816796 4.304945 5.596800 0.000000 10.491442 4.873910 3.263507 5.571912 1.015149 2.632449 6.276083 7.035561 7.172448 9.090135 8.420966 8.534536 4.478036 2.113949 6.678899 6.941483 9.094490 9.294311 10.880652 5.559157 6.503234 1.762816 0.000000 8.650506 3.505643 3.324345 5.216993 2.632873 1.017867 4.706353 5.176717 5.776654 7.297099 6.496470 6.983961 3.842809 2.105178 4.739808 5.842525 7.061848 7.852992 8.930345 5.650454 5.900326 3.637168 2.477663 0.000000 6.913517 1.679920 2.511052 3.730213 3.283753 1.067523 2.857186 3.450962 3.978493 5.530177 4.798956 5.191249 2.359905 2.016812 3.209001 4.157561 5.485091 6.094722 7.246071 4.389403 4.243406 4.068257 3.671002 1.856390 0.000000 C8H11N5O 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 0 182.11849999999993 AuxInfo=1/0/N:8,9,11,12,7,10,14,13,5,6,4,2,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:25ON2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2;s7;s7;s1;s8s10;s9s10;s2s3s4;s3s5s6;s8;s9;s11;s12;s1;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0653105 0.2899151 0.2664050 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= 5671 NPrTT= 29247 LenC2= 5108 LenP2D= 17352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.38D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -659.345707537439 -659.404079596574 -0.058372059135 -659.590118422682 -0.186038826107 -659.594929888741 -0.004811466059 -659.616583610750 -0.021653722009 -659.618780185272 -0.002196574521 -659.618976721621 -0.000196536349 -659.618982343761 -0.000005622140 -659.618985071906 -0.000002728146 -659.618962580102 0.000022491804 -659.618962642419 -0.000000062317 -659.618962692059 -0.000000049640 -659.618962732965 -0.000000040906 -659.618962736676 -0.000000003711 -659.618962736777 -0.000000000101 -659.618962736802 -0.000000000025 -659.618962736802 0.000000000000 -659.618962737 17 6.565230954045e+02 -3.211350212897e+03 1.059712233451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338994. 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= 13203 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= 7.26D-15 1.28D-09 XBig12= 5.26D+02 1.38D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 9.11D+01 1.63D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 4.04D-01 6.60D-02. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 3.00D-04 1.66D-03. 57 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 2.68D-08 2.42D-05. 7 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 3.32D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 6.52D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 366 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.628 -0.286 121.405 3.081 7.689 71.738 401.906 2.285 252.107 1.023 25.453 123.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1000.800S 2018-03-21T07:19:16.000+01:00 -18.78115 -14.01558 -13.99609 -13.99508 -13.96224 -13.96082 -10.00911 -9.98802 -9.95354 -9.92441 -9.90030 -9.89444 -9.89397 -9.89346 -0.95699 -0.90681 -0.86385 -0.79881 -0.79086 -0.77098 -0.74708 -0.66871 -0.65347 -0.59243 -0.55846 -0.53454 -0.52709 -0.50437 -0.48568 -0.48055 -0.47042 -0.45457 -0.41867 -0.41278 -0.39929 -0.38542 -0.37136 -0.36604 -0.35274 -0.34517 -0.32175 -0.31197 -0.29041 -0.28583 -0.22851 -0.22216 -0.21847 -0.20731 -0.19723 -0.18869 -0.15669 -0.03092 -0.02885 0.00415 0.04087 0.04937 0.07013 0.08601 0.09350 0.10112 0.10667 0.12079 0.13268 0.15298 0.15687 0.16147 0.17297 0.18197 0.18371 0.19797 0.21025 0.23548 0.25183 0.25700 0.27417 0.28773 0.29448 0.30022 0.30867 0.31792 0.32357 0.34054 0.34565 0.35819 0.36279 0.36991 0.37719 0.38373 0.38857 0.40434 0.41466 0.41804 0.42947 0.43420 0.43674 0.44625 0.45659 0.46103 0.47215 0.47946 0.49210 0.50256 0.51720 0.51924 0.53862 0.55151 0.57523 0.60251 0.63263 0.64202 0.65289 0.67203 0.67915 0.69439 0.70812 0.71721 0.72852 0.74643 0.75591 0.79431 0.82169 0.85852 0.86689 0.88118 0.90923 0.91899 0.92324 0.94887 0.95680 0.97552 1.00403 1.00823 1.05758 1.06632 1.08343 1.13985 1.16476 1.17534 1.19396 1.20991 1.31410 1.34131 1.38109 1.42403 1.46014 1.47130 1.50992 1.73706 22.29298 22.39950 22.46179 22.53768 22.58639 22.63594 22.70275 22.78114 31.43665 31.48541 31.49908 31.56071 31.60099 41.53009 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 O N N N N N C C C C C C C C H H H H H H H H H H H -0.440820 -0.337982 -0.204316 -0.636937 -0.627369 -0.639878 0.296440 -0.372355 -0.372721 0.268179 -0.363053 -0.340089 0.186159 0.244076 0.242915 0.265460 0.213762 0.245862 0.348436 0.325496 0.338275 0.336969 0.306242 0.287123 0.430125 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N N C C C C C C C C -0.092384 -0.337982 -0.204316 0.026834 0.015842 0.077371 0.296440 -0.129440 -0.107261 0.268179 -0.149291 -0.094228 0.186159 0.244076 0.00000 1.24390919e+00 -7.14389979e-01 -2.92035220e-01 2.33628394e+02 -2.85769958e-01 1.21405192e+02 3.08101770e+00 7.68945436e+00 7.17378252e+01 -9.1015 -5.9609 0.0003 0.0004 0.0008 3.9210 38.2880 49.3814 75.4223 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1890 49.3791 75.4191 115.0250 149.2197 179.7207 216.9203 248.3903 315.2355 330.0089 331.2542 366.0888 406.9345 408.7845 433.6053 439.7168 455.9591 476.3634 506.6802 522.5035 532.9113 551.8820 633.9184 662.3369 681.7991 707.7127 711.0584 774.9368 801.6460 815.3030 838.2663 878.1146 923.9505 952.3695 978.1003 993.9403 997.1420 1034.1275 1084.0262 1093.1135 1143.0906 1167.8334 1170.2932 1231.8628 1259.6900 1296.2725 1366.7427 1402.4968 1426.0255 1437.0423 1493.5803 1513.3802 1544.2321 1579.9813 1596.2718 1602.2438 1623.0227 1649.4694 2808.0647 3108.1276 3134.3641 3154.5269 3164.4665 3547.8120 3563.0951 3584.7605 3598.2752 3704.5537 3719.2180 4.1926 5.7436 4.8434 4.7013 5.3348 4.0134 4.0377 1.3451 4.2610 1.2471 2.8782 4.9181 3.1609 2.5109 2.0089 1.7075 1.2445 4.0097 2.1488 1.1647 1.2511 3.4554 6.8761 5.0674 8.6136 6.4053 4.8288 4.2648 1.6318 2.4233 2.0730 4.3781 1.3614 1.3171 1.0847 2.9796 2.3004 1.8836 1.7546 1.3987 1.3833 1.1973 1.6319 2.1484 4.7106 1.4426 3.7810 2.9197 3.2838 2.2650 2.7545 3.2822 3.2105 5.6936 1.3856 1.7555 4.6142 2.3282 1.0787 1.0893 1.0883 1.0944 1.0961 1.0439 1.0450 1.0660 1.0826 1.1053 1.1052 0.0036 0.0083 0.0162 0.0366 0.0700 0.0764 0.1119 0.0489 0.2495 0.0800 0.1861 0.3883 0.3084 0.2472 0.2225 0.1945 0.1524 0.5361 0.3250 0.1873 0.2093 0.6201 1.6280 1.3098 2.3591 1.8902 1.4385 1.5090 0.6179 0.9491 0.8583 1.9890 0.6847 0.7038 0.6114 1.7343 1.3476 1.1869 1.2148 0.9847 1.0650 0.9621 1.3168 1.9208 4.4040 1.4282 4.1613 3.3837 3.9345 2.7559 3.6203 4.4290 4.5108 8.3741 2.0802 2.6552 7.1613 3.7321 5.0113 6.1998 6.2995 6.4167 6.4668 7.7417 7.8167 8.0709 8.2584 8.9374 9.0074 1.2018 1.8648 0.5421 2.0383 6.0083 2.5786 11.3827 62.6835 19.7656 108.3329 34.7559 7.4693 6.1862 19.0481 6.9314 8.7692 625.3513 2.7006 23.1520 6.1521 37.1635 11.2744 0.6437 3.8399 8.4484 16.2818 3.2823 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