Gaussian 09 GINC-KIMIK2025 CBGUSER 000297617 EM64L-G09RevD.01 21-Apr-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 184.10789999999997 0 1 AuxInfo=1/0/N:14,11,9,10,7,8,12,13,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1,13.1/rA:24OO1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;s4;s4;s6;s6;s7;s8;s9s10;s1s5;s1s3;s13;s7;s8;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29132.inp" -scrdir="/scratch/" chk=000297617.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 000297617 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 12 13 4 13 5 6 12 7 8 9 15 10 16 11 17 11 18 19 20 21 14 22 23 24 1.4526 1.3871 1.2383 1.2052 1.282 1.4788 1.4713 1.4035 1.4062 1.3975 1.0959 1.3944 1.0962 1.3985 1.0904 1.4006 1.0902 1.0909 1.1117 1.1145 1.4878 1.1029 1.1012 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 2 2 5 4 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 5 5 20 1 1 3 13 13 13 22 22 23 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 6 6 12 7 8 8 9 15 15 10 16 16 11 17 17 11 18 18 10 19 19 5 20 21 20 21 21 3 14 14 22 23 24 23 24 24 118.5687 126.4134 117.2659 116.3023 120.8251 121.41 117.3759 121.2136 118.8458 120.6357 120.5185 119.1059 119.7293 121.1647 120.3847 119.5497 120.0657 120.1547 119.7737 120.0717 120.2953 119.892 119.8127 107.6264 102.366 110.2603 115.8813 107.0646 113.4071 121.9337 108.2073 129.8319 112.4009 110.9031 110.5535 108.0065 107.4813 107.2878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 2 6 2 2 5 5 4 4 4 4 4 8 8 4 4 7 7 6 6 15 15 6 6 16 16 7 7 17 17 8 8 18 18 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 12 13 13 5 5 6 6 6 6 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 5 20 21 3 14 12 12 7 8 7 8 1 20 21 9 15 9 15 10 16 10 16 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 22 23 24 22 23 24 -89.8292 147.586 26.6256 -7.4736 174.2482 -2.8926 178.7163 176.7092 -3.0319 -4.7475 175.5115 -87.8239 25.9986 153.6468 -179.8527 0.2028 -0.1215 179.9339 179.8535 -0.0361 0.1119 -179.7777 0.0511 -179.9477 179.9957 -0.0031 -0.0313 179.9814 179.8566 -0.1307 0.0273 -179.992 -179.9739 0.0068 -0.0373 179.9819 179.95 -0.0308 4.897 125.917 -115.2057 -173.2001 -52.1801 66.6972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 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= 28290 LenC2= 4925 LenP2D= 16621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.50D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00463 0.00625 0.00862 0.00982 0.01625 0.01860 0.02033 0.02077 0.02087 0.02094 0.02104 0.02114 0.02115 0.02129 0.02889 0.04236 0.06144 0.07361 0.07665 0.08310 0.09033 0.12085 0.14202 0.15648 0.15954 0.15997 0.16000 0.16001 0.16002 0.16109 0.16541 0.20385 0.21998 0.22002 0.23321 0.23702 0.24703 0.24789 0.25002 0.25434 0.27629 0.30741 0.32200 0.32447 0.32876 0.33451 0.33489 0.33591 0.33825 0.34087 0.34276 0.34731 0.34771 0.34806 0.36505 0.38592 0.41225 0.42020 0.45120 0.45738 0.45900 0.47096 0.48293 0.62413 0.80885 0.99294 RFO step: Lambda=-6.18923209D-07. 1 2 3 0.00229299 0.00000361 0.00000000 0.00000261 0.00000016 0.00000016 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 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 2.82553 2.66556 2.48166 2.35968 2.50977 2.79146 2.78249 2.67186 2.66733 2.66448 2.06389 2.66615 2.06517 2.67564 2.06924 2.67316 2.06905 2.06992 2.08246 2.07999 2.85885 2.07679 2.08430 2.08732 2.02929 2.20929 2.05421 2.01967 1.97795 2.10140 2.05351 2.12827 2.06905 2.08404 2.13010 2.07259 2.07947 2.13113 2.10211 2.08575 2.09533 2.09931 2.08735 2.09653 2.09504 2.09359 2.09455 1.91815 1.81762 1.90142 1.97745 1.86037 1.98795 2.15431 1.92399 2.20486 1.94371 1.91038 1.90256 1.92438 1.90823 1.87308 -1.63716 2.52249 0.39518 -0.06057 3.08725 -0.00138 -3.13704 3.13929 0.00067 -0.00768 3.13688 -1.46730 0.55779 2.75793 -3.14126 -0.00021 -0.00276 3.13829 3.14130 0.00033 0.00272 -3.13825 0.00109 -3.14085 -3.13994 0.00130 -0.00101 3.14159 3.13994 -0.00064 0.00054 3.14123 -3.14070 0.00000 -0.00058 -3.14127 3.14000 -0.00070 0.11845 2.25086 -1.98844 -3.01669 -0.88429 1.15960 0.00007 0.00013 -0.00021 0.00026 0.00012 0.00018 -0.00004 -0.00011 -0.00007 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00003 0.00019 -0.00009 -0.00010 0.00020 -0.00004 -0.00006 0.00009 -0.00004 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00005 -0.00007 0.00003 0.00002 -0.00005 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00003 0.00005 0.00002 -0.00001 0.00004 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00004 0.00000 0.00001 0.00001 -0.00030 0.00024 -0.00006 0.00008 0.00009 0.00046 0.00017 0.00000 0.00000 0.00011 -0.00004 0.00009 0.00001 0.00010 0.00003 0.00009 0.00003 0.00003 -0.00010 0.00001 0.00007 0.00001 0.00003 0.00002 -0.00025 0.00017 -0.00024 0.00007 0.00024 0.00015 -0.00020 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00011 0.00007 0.00001 0.00003 0.00033 -0.00035 -0.00004 -0.00002 0.00006 -0.00005 0.00003 -0.00003 0.00002 0.00005 -0.00001 0.00055 0.00052 0.00089 0.00016 0.00014 0.00020 -0.00005 -0.00092 -0.00074 -0.00069 -0.00052 -0.00133 -0.00130 -0.00147 0.00019 0.00021 0.00001 0.00003 -0.00018 -0.00012 0.00000 0.00006 -0.00002 -0.00003 -0.00004 -0.00005 0.00000 0.00000 -0.00006 -0.00007 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00024 -0.00024 -0.00025 -0.00026 -0.00025 -0.00026 0.00046 -0.00003 -0.00041 0.00017 -0.00013 0.00026 -0.00051 -0.00027 -0.00013 -0.00006 0.00010 -0.00010 0.00005 -0.00002 -0.00001 0.00006 -0.00001 -0.00002 0.00015 -0.00005 0.00004 0.00007 -0.00006 0.00005 0.00024 0.00058 0.00001 -0.00059 0.00040 -0.00027 0.00001 0.00025 -0.00011 0.00017 -0.00006 -0.00012 0.00017 -0.00005 0.00000 -0.00013 0.00013 -0.00002 -0.00007 0.00009 0.00000 0.00000 0.00000 0.00050 0.00017 -0.00007 -0.00003 0.00021 -0.00073 0.00023 0.00005 -0.00028 -0.00007 -0.00003 -0.00012 0.00021 -0.00014 0.00016 -0.00059 -0.00091 -0.00010 0.00068 0.00024 0.00067 0.00099 -0.00206 -0.00209 -0.00235 -0.00238 0.00244 0.00296 0.00215 0.00003 0.00013 0.00006 0.00016 0.00006 0.00011 0.00003 0.00009 -0.00008 -0.00004 -0.00019 -0.00015 -0.00010 -0.00003 -0.00016 -0.00008 0.00002 -0.00001 -0.00002 -0.00005 0.00007 0.00010 0.00000 0.00003 0.00333 0.00352 0.00362 0.00287 0.00307 0.00317 0.00017 0.00020 -0.00046 0.00025 -0.00004 0.00073 -0.00034 -0.00028 -0.00013 0.00005 0.00006 -0.00001 0.00005 0.00008 0.00002 0.00016 0.00002 0.00001 0.00004 -0.00003 0.00011 0.00007 -0.00003 0.00006 -0.00001 0.00075 -0.00023 -0.00052 0.00065 -0.00012 -0.00018 0.00030 -0.00013 0.00018 -0.00005 -0.00011 0.00018 -0.00007 0.00001 -0.00017 0.00016 -0.00004 -0.00007 0.00011 -0.00002 0.00003 -0.00001 0.00039 0.00024 -0.00007 0.00000 0.00054 -0.00108 0.00019 0.00004 -0.00022 -0.00012 0.00000 -0.00015 0.00022 -0.00009 0.00015 -0.00004 -0.00038 0.00079 0.00083 0.00038 0.00087 0.00094 -0.00298 -0.00283 -0.00304 -0.00289 0.00111 0.00166 0.00067 0.00022 0.00034 0.00007 0.00018 -0.00012 0.00000 0.00003 0.00014 -0.00011 -0.00008 -0.00022 -0.00019 -0.00010 -0.00003 -0.00022 -0.00015 0.00004 -0.00001 0.00001 -0.00004 0.00006 0.00011 0.00000 0.00004 0.00309 0.00329 0.00338 0.00261 0.00281 0.00290 2.82570 2.66577 2.48120 2.35993 2.50973 2.79219 2.78215 2.67158 2.66720 2.66453 2.06395 2.66614 2.06522 2.67572 2.06926 2.67331 2.06907 2.06993 2.08250 2.07996 2.85896 2.07686 2.08427 2.08738 2.02928 2.21004 2.05398 2.01915 1.97859 2.10129 2.05333 2.12857 2.06892 2.08422 2.13005 2.07248 2.07965 2.13106 2.10211 2.08558 2.09549 2.09927 2.08728 2.09664 2.09502 2.09363 2.09454 1.91854 1.81786 1.90136 1.97745 1.86091 1.98687 2.15450 1.92403 2.20464 1.94358 1.91038 1.90240 1.92461 1.90814 1.87323 -1.63720 2.52210 0.39596 -0.05974 3.08762 -0.00050 -3.13609 3.13632 -0.00217 -0.01072 3.13398 -1.46619 0.55945 2.75860 -3.14103 0.00012 -0.00269 3.13847 3.14119 0.00033 0.00275 -3.13811 0.00098 -3.14093 -3.14016 0.00111 -0.00111 3.14156 3.13973 -0.00079 0.00058 3.14123 -3.14069 -0.00004 -0.00051 -3.14116 3.13999 -0.00066 0.12154 2.25414 -1.98506 -3.01408 -0.88148 1.16251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000057 0.009249 0.002293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.673156e-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 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 12 13 4 13 5 6 12 7 8 9 15 10 16 11 17 11 18 19 20 21 14 22 23 24 1.4952 1.4106 1.3132 1.2487 1.3281 1.4772 1.4724 1.4139 1.4115 1.41 1.0922 1.4109 1.0928 1.4159 1.095 1.4146 1.0949 1.0954 1.102 1.1007 1.5128 1.099 1.103 1.1046 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 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 12 2 2 5 4 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 5 5 20 1 1 3 13 13 13 22 22 23 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 6 6 12 7 8 8 9 15 15 10 16 16 11 17 17 11 18 18 10 19 19 5 20 21 20 21 21 3 14 14 22 23 24 23 24 24 116.2697 126.5828 117.6977 115.7187 113.3281 120.4015 117.6573 121.941 118.5479 119.4066 122.0455 118.7506 119.1448 122.1046 120.4418 119.5047 120.0535 120.2814 119.5963 120.1222 120.0371 119.954 120.0088 109.902 104.142 108.9436 113.2994 106.5911 113.9013 123.4331 110.2368 126.3291 111.3663 109.4569 109.0086 110.2591 109.3338 107.3196 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 13 13 13 12 12 2 6 2 2 5 5 4 4 4 4 4 8 8 4 4 7 7 6 6 15 15 6 6 16 16 7 7 17 17 8 8 18 18 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 12 12 12 13 13 5 5 6 6 6 6 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 5 20 21 3 14 12 12 7 8 7 8 1 20 21 9 15 9 15 10 16 10 16 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 22 23 24 22 23 -93.8022 144.5278 22.6419 -3.4703 176.8862 -0.0788 -179.7389 179.8683 0.0381 -0.44 179.7298 -84.0701 31.959 158.0175 -179.9809 -0.0121 -0.1582 179.8106 179.9835 0.0188 0.1561 -179.8086 0.0625 -179.9577 -179.9054 0.0744 -0.0581 180.0 179.9055 -0.0364 0.0307 179.9794 -179.9489 -0.0002 -0.0331 -179.9818 179.9085 -0.0401 6.7869 128.9647 -113.9289 -172.8438 -50.6661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13239 0.85926 0.95559 0.86861 1.14894 1.14408 1.14096 0.35823 0.29915 0.33179 1.13257 0.85899 0.97445 0.93197 1.33432 0.91420 1.10572 0.42023 0.19585 0.37771 1.13245 0.85923 0.97532 0.82966 1.11724 1.14864 1.14626 0.38642 0.32588 0.28238 1.15947 0.83056 0.88489 0.63178 1.03240 0.96877 0.99852 0.17365 0.06709 0.28238 1.15980 0.83023 0.88492 0.81537 0.88374 1.09699 0.91232 -0.03078 0.25579 0.24035 1.17439 0.81401 0.77147 0.31199 0.79856 0.92955 0.85009 -0.03811 -0.16460 0.17974 1.17437 0.81407 0.75826 0.53352 0.94031 0.91232 0.77010 0.10359 0.11543 0.20519 1.17436 0.81408 0.75535 0.54393 0.90462 0.95507 0.76574 0.07411 0.18081 0.20263 1.17438 0.81412 0.75661 0.51864 0.90398 0.94225 0.77621 -0.03875 0.13947 0.20803 1.17438 0.81414 0.75683 0.51390 0.92086 0.92215 0.78000 0.07330 0.00998 0.22805 1.17441 0.81413 0.75989 0.52235 0.93170 0.91646 0.76393 0.13992 0.00517 0.20665 1.17441 0.81421 0.75547 0.64509 0.76725 0.99768 0.81434 0.06123 0.24223 0.11102 1.17460 0.81404 0.81641 0.17829 0.76793 0.78793 0.91201 0.10943 0.07582 0.06063 1.17414 0.81436 0.72823 0.70529 0.92908 0.95615 0.87574 0.20406 0.22940 0.14857 0.50628 0.20045 0.50622 0.20600 0.51669 0.24368 0.51684 0.24351 0.51721 0.24433 0.50641 0.24617 0.50219 0.24381 0.50431 0.23235 0.50394 0.24917 0.50289 0.24772 -2.1002 -0.4141 -1.3703 2.5417 -65.7295 -84.1042 -79.5336 5.1139 -3.1586 4.2121 10.7263 -7.6484 -3.0779 5.1139 -3.1586 4.2121 -44.3795 -15.6476 -9.0378 -33.2316 9.7659 -46.5246 13.2220 2.9613 -7.2316 22.4065 -3492.8791 -677.9823 -340.3710 147.6310 -76.1734 127.6394 -14.5770 -34.5733 -8.7453 -761.0712 -699.0747 -165.8149 39.0085 -21.7177 27.5666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:14,11,9,10,7,8,12,13,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1,13.1/rA:24OO1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;s4;s4;s6;s6;s7;s8;s9s10;s1s5;s1s3;s13;s7;s8;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.203873 0.000000 2.343025 5.221140 0.000000 3.065349 1.313238 4.622600 0.000000 2.429525 2.359538 3.461362 1.328111 0.000000 4.373655 2.389560 5.656119 1.477179 2.376688 0.000000 4.951463 3.678631 5.670618 2.508982 2.769133 1.413886 0.000000 5.370064 2.744164 6.920424 2.471847 3.650161 1.411492 2.470426 0.000000 6.313876 4.817008 6.968867 3.788388 4.178340 2.427457 1.409984 2.834747 0.000000 6.646267 4.154953 8.012668 3.766133 4.804976 2.428702 2.838370 1.410866 2.451711 0.000000 7.051129 5.010597 8.036928 4.280012 5.018097 2.803130 2.452709 2.450364 1.415889 1.414573 0.000000 1.495207 2.710239 2.777349 2.341093 1.472432 3.702938 4.241027 4.812577 5.649560 6.088688 6.440571 0.000000 1.410556 4.532896 1.248689 4.163978 3.258420 5.299740 5.573978 6.419728 6.891619 7.588268 7.795272 2.468248 0.000000 2.398877 5.342531 2.467013 5.155485 4.487740 6.210868 6.551189 7.174062 7.778415 8.307180 8.577352 3.788209 1.512838 0.000000 4.577294 4.017918 4.886861 2.716902 2.421267 2.169865 1.092166 3.448533 2.194319 3.930151 3.454608 3.831545 4.988209 6.070645 0.000000 5.337228 2.366925 7.170762 2.653118 3.968797 2.165432 3.447666 1.092840 3.927119 2.196298 3.453651 4.869872 6.528325 7.196650 4.329550 0.000000 6.960767 5.794210 7.291081 4.674513 4.834970 3.421736 2.169751 3.929741 1.094996 3.443938 2.180977 6.295033 7.365612 8.265904 2.528905 5.022092 0.000000 7.488250 4.798201 8.993344 4.641398 5.775071 3.422541 3.933264 2.171451 3.444519 1.094896 2.180446 6.982467 8.492651 9.131721 5.025025 2.532564 4.349535 0.000000 8.120382 6.079307 9.033028 5.375341 6.089483 3.898484 3.442830 3.441615 2.180204 2.179608 1.095354 7.523308 8.820590 9.566300 4.361629 4.362437 2.511189 2.511866 0.000000 2.062809 2.383361 3.705328 2.518473 2.160102 3.968377 4.768195 4.850112 6.140638 6.205586 6.754638 1.101991 3.263358 4.420114 4.544629 4.690191 6.893023 6.994177 7.846632 0.000000 2.125015 3.742566 2.332268 3.214682 2.074873 4.428169 4.694950 5.650562 6.087473 6.847529 7.035099 1.100684 2.527407 4.010665 4.066082 5.815726 6.585612 7.797042 8.089259 1.846284 0.000000 2.423735 4.975365 3.337795 5.039176 4.633955 6.130783 6.683443 6.917754 7.895781 8.094896 8.532633 3.918730 2.169773 1.098988 6.369905 6.790942 8.501048 8.825520 9.530921 4.331922 4.389264 0.000000 3.189411 6.274122 2.762541 6.121454 5.363701 7.234460 7.543237 8.228022 8.790170 9.381264 9.635481 4.492627 2.148682 1.102966 6.990163 8.230356 9.235721 10.213917 10.627205 5.065877 4.525093 1.806587 0.000000 3.087957 5.765508 2.843797 5.419387 4.769991 6.259953 6.435403 7.224616 7.547234 8.226757 8.373024 4.381166 2.144124 1.104560 5.944567 7.361604 7.945413 9.062053 9.298250 5.145432 4.601607 1.797665 1.778191 0.000000 1.5860038 0.3005272 0.2805108 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= 157 157 157 157 157 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 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= 28290 LenC2= 4892 LenP2D= 16469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.05D-04 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.847485875061 -682.442399947955 0.405085927106 -682.902937317123 -0.460537369168 -683.033075123323 -0.130137806201 -683.137116126355 -0.104041003032 -683.165816533434 -0.028700407079 -683.183569304803 -0.017752771369 -683.189028224134 -0.005458919331 -683.189279516080 -0.000251291946 -683.189298168047 -0.000018651966 -683.189300865042 -0.000002696995 -683.189287958108 0.000012906933 -683.189287817356 0.000000140752 -683.189288115921 -0.000000298565 -683.189288096270 0.000000019651 -683.189288187697 -0.000000091427 -683.189288194075 -0.000000006379 -683.189288194242 -0.000000000166 -683.189288194233 0.000000000008 -683.189288194247 -0.000000000014 -683.189288194 20 6.808446013194e+02 -3.281272111085e+03 1.075122389057e+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. -8.26276188e-01 -1.62919526e-01 -5.39128335e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001536746 0.018027728 -0.014666540 0.008667723 0.087461506 -0.022075454 0.007256747 -0.051389379 0.044487451 -0.017808462 -0.040849179 0.007869875 0.020590202 -0.047490776 0.024754720 -0.002798023 -0.002996108 -0.000754089 0.012560156 -0.006496775 0.005256616 0.009436067 0.012801292 -0.000270164 -0.000945841 -0.009169992 0.001624667 -0.008216580 0.003658843 -0.003154436 -0.012093198 -0.003460560 -0.002844244 -0.008264128 0.012420928 0.008209598 -0.002245027 0.035730994 -0.032814747 0.009896811 -0.000639169 -0.018804818 0.000305985 0.003870247 -0.000570181 0.001069587 -0.002287144 0.000764194 -0.000387434 -0.002986226 0.000474007 -0.002193782 0.001998058 -0.001055279 -0.002912527 -0.001257831 -0.000605194 -0.005023770 -0.004701732 0.003572249 -0.004528361 0.004264818 -0.005464400 -0.001561471 -0.000896001 0.003774613 0.001268584 -0.002603929 0.001581617 -0.000536513 -0.003009613 0.000709939 0.087461506 0.017845435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -683.206057218065 -683.206180639455 -0.000123421390 -683.206173650822 0.000006988633 -683.206181369443 -0.000007718621 -683.206201616624 -0.000020247181 -683.206194529660 0.000007086964 -683.206201851716 -0.000007322056 -683.206202113679 -0.000000261963 -683.206202153827 -0.000000040148 -683.206202170641 -0.000000016814 -683.206202170836 -0.000000000195 -683.206202170908 -0.000000000071 -683.206202170917 -0.000000000009 -683.206202171 13 6.801011101062e+02 -3.258304139065e+03 1.064180616920e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809758 -18.783999 -18.764495 -14.179674 -14.043588 -10.034481 -9.982305 -9.971796 -9.931641 -9.931218 -9.930980 -9.929965 -9.929767 -9.910024 -1.062675 -1.009016 -0.936240 -0.881809 -0.809485 -0.745396 -0.701954 -0.697602 -0.666128 -0.608332 -0.570131 -0.543975 -0.520673 -0.484862 -0.469967 -0.452323 -0.445787 -0.438067 -0.420901 -0.418750 -0.411035 -0.410291 -0.397611 -0.376873 -0.361376 -0.344628 -0.341467 -0.339608 -0.325669 -0.315311 -0.280474 -0.253958 -0.251523 -0.250283 -0.238808 -0.230453 -0.229324 -0.125189 -0.059325 -0.048732 -0.042232 0.062256 0.064553 0.084087 0.094053 0.108060 0.116171 0.117872 0.125203 0.127757 0.137281 0.146316 0.149396 0.155568 0.161974 0.169110 0.175580 0.195816 0.206424 0.224833 0.243908 0.247937 0.253598 0.255648 0.257742 0.260023 0.262706 0.286722 0.302491 0.314483 0.316494 0.319869 0.333471 0.339828 0.358055 0.361852 0.373488 0.375206 0.376627 0.382195 0.387165 0.396211 0.409107 0.425751 0.456186 0.463490 0.466133 0.490757 0.521453 0.538399 0.566643 0.577325 0.589834 0.597440 0.601268 0.614311 0.628202 0.640678 0.651671 0.702806 0.708504 0.730140 0.757194 0.808881 0.820428 0.831527 0.849921 0.870598 0.884330 0.886461 0.899679 0.936585 0.952753 0.978460 0.994989 1.032259 1.050652 1.072463 1.080622 1.117358 1.127934 1.164135 1.181134 1.249612 1.268007 1.290078 1.394461 1.438027 1.464532 1.619816 1.647191 1.756213 22.248214 22.354162 22.501134 22.519163 22.536940 22.599113 22.608874 22.648183 22.745288 31.365674 31.484995 41.489276 41.510488 41.531093 29.115816 29.117564 29.117203 22.046065 22.046435 15.958430 15.958111 15.955439 15.956155 15.954346 15.954742 15.955948 15.955836 15.955110 2.343907 2.490935 2.785640 2.471897 1.570719 1.773474 1.620848 1.625929 1.730258 1.761777 1.523700 1.810452 1.532124 1.537138 1.601473 1.616564 1.744029 1.667355 1.622775 1.618529 1.472388 1.313663 1.189141 1.671890 1.283628 1.119652 1.495221 1.549207 1.383718 2.170393 2.260874 1.467780 1.792168 1.561557 2.180362 2.318948 2.323240 2.197425 1.405431 2.261574 1.752086 2.197596 2.298864 1.824410 2.133811 1.624683 1.271066 1.808347 1.382632 1.468681 1.273691 1.525831 1.310215 1.497926 1.736285 1.362088 1.482784 1.758961 1.411022 1.503900 1.711411 1.370830 1.372959 1.469069 1.275297 1.555638 1.551974 1.931069 1.870270 1.612497 1.412698 1.788099 1.281903 2.068481 1.790519 1.564566 1.718282 1.883493 2.307033 1.734918 1.881279 1.820792 2.434199 2.058525 1.581382 1.915624 1.964600 3.176751 2.329771 2.127461 2.359864 2.176807 2.248009 3.162424 2.569495 2.082866 2.261702 2.146096 2.350538 2.717237 2.582967 2.491177 2.441136 2.658214 2.491051 2.698781 2.769239 2.747350 2.787758 2.924835 2.804345 2.873856 2.791956 2.992423 2.950078 3.018623 2.562750 2.727168 2.711948 2.593076 2.647614 2.672180 2.549210 2.835335 2.878598 2.784100 3.885305 3.953696 2.934459 5.094042 5.169922 5.134957 57.410493 57.406102 57.395484 57.408481 57.405791 57.386450 57.393317 57.395822 57.381644 80.091066 80.049609 105.850356 105.845204 105.843420 6.801011101062D+02 PT1142.300S 2018-04-21T14:41:36.000+02:00 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 O O O N N C C C C C C C C C H H H H H H H H H H -0.239002 -0.246013 -0.203487 -0.029495 -0.048742 0.372921 -0.327157 -0.370714 -0.194937 -0.193579 -0.234598 -0.382937 0.302913 -0.765012 0.293267 0.287780 0.239631 0.239655 0.238462 0.247420 0.254002 0.263331 0.246898 0.249392 0.00000 -10.03448 -9.98230 -9.97180 -9.93164 -9.93122 -9.93098 -9.92997 -9.92977 -9.91002 -1.06268 -1.00902 -0.93624 -0.88181 -0.80949 -0.74540 -0.70195 -0.69760 -0.66613 -0.60833 -0.57013 -0.54397 -0.52067 -0.48486 -0.46997 -0.45232 -0.44579 -0.43807 -0.42090 -0.41875 -0.41103 -0.41029 -0.39761 -0.37687 -0.36138 -0.34463 -0.34147 -0.33961 -0.32567 -0.31531 -0.28047 -0.25396 -0.25152 -0.25028 -0.23881 -0.23045 -0.22932 -0.12519 -0.05933 -0.04873 -0.04223 0.06226 0.06455 0.08409 0.09405 0.10806 0.11617 0.11787 0.12520 0.12776 0.13728 0.14632 0.14940 0.15557 0.16197 0.16911 0.17558 0.19582 0.20642 0.22483 0.24391 0.24794 0.25360 0.25565 0.25774 0.26002 0.26271 0.28672 0.30249 0.31448 0.31649 0.31987 0.33347 0.33983 0.35805 0.36185 0.37349 0.37521 0.37663 0.38219 0.38716 0.39621 0.40911 0.42575 0.45619 0.46349 0.46613 0.49076 0.52145 0.53840 0.56664 0.57733 0.58983 0.59744 0.60127 0.61431 0.62820 0.64068 0.65167 0.70281 0.70850 0.73014 0.75719 0.80888 0.82043 0.83153 0.84992 0.87060 0.88433 0.88646 0.89968 0.93659 0.95275 0.97846 0.99499 1.03226 1.05065 1.07246 1.08062 1.11736 1.12793 1.16414 1.18113 1.24961 1.26801 1.29008 1.39446 1.43803 1.46453 1.61982 1.64719 1.75621 22.24821 22.35416 22.50113 22.51916 22.53694 22.59911 22.60887 22.64818 22.74529 31.36567 31.48499 41.48928 41.51049 41.53109 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80976 -18.78400 -18.76450 -14.17967 -14.04359 -10.03448 -9.98230 -9.97180 -9.93164 -9.93122 -9.93098 -9.92997 -9.92977 -9.91002 -1.06268 -1.00902 -0.93624 -0.88181 -0.80949 -0.74540 -0.70195 -0.69760 -0.66613 -0.60833 -0.57013 -0.54397 -0.52067 -0.48486 -0.46997 -0.45232 -0.44579 -0.43807 -0.42090 -0.41875 -0.41103 -0.41029 -0.39761 -0.37687 -0.36138 -0.34463 -0.34147 -0.33961 -0.32567 -0.31531 -0.28047 -0.25396 -0.25152 -0.25028 -0.23881 -0.23045 -0.22932 -0.12519 -0.05933 -0.04873 -0.04223 0.06226 0.06455 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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 O O O N N C C C C C C C C C H H H H H H H H H H -0.244302 -0.267560 -0.239156 -0.043270 -0.048436 0.390639 -0.322235 -0.359156 -0.195742 -0.193000 -0.230943 -0.383942 0.314952 -0.746951 0.295937 0.290068 0.237559 0.237456 0.236966 0.256499 0.259821 0.257272 0.247833 0.249690 0.00000 -1.02820797e+00 -1.15951338e-01 -4.93596126e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6134 -0.2947 -1.2546 2.9139 -65.6112 -84.5200 -79.2838 5.8190 -3.6481 3.2262 10.8605 -8.0483 -2.8121 5.8190 -3.6481 3.2262 -52.5302 -9.8501 -8.3608 -35.2682 12.7958 -51.3235 12.9937 3.7292 -6.2638 24.4154 -3687.4768 -629.6731 -354.9696 179.4227 -68.5971 122.3957 1.5575 -3.6303 11.7732 -799.8146 -735.4463 -157.3862 37.7202 -14.0855 23.6111 0 -683.2062022 5.402E-9 9.492E-5 8.0744878,-5.9837372,-2.0907506,4.3262518,-2.7122458,2.3986246 C01 [X(C9H10N2O3)] -1.028208 -0.1159513 -0.4935961 @ -0.000068943 0.000047560 -0.000049262 -0.000129395 -0.000204458 -0.000014692 0.000045355 -0.000203646 0.000157900 0.000240442 0.000384815 -0.000001858 0.000068073 -0.000025376 0.000009716 -0.000359873 -0.000174861 -0.000045723 0.000112965 0.000080989 -0.000024243 0.000097347 0.000017297 0.000050332 -0.000035541 0.000018380 -0.000022987 0.000009342 0.000019727 -0.000005363 -0.000005348 -0.000020594 0.000008424 -0.000110905 -0.000134751 -0.000008453 0.000058258 0.000148471 -0.000136488 0.000085152 -0.000018073 -0.000047751 -0.000002977 -0.000013685 0.000010757 -0.000002350 0.000017160 -0.000006198 0.000014603 -0.000004027 -0.000007615 0.000006332 0.000017889 0.000005055 0.000000984 0.000009312 -0.000008651 0.000017915 -0.000015563 0.000080782 0.000031783 0.000060943 0.000025572 -0.000010759 0.000020569 0.000017903 -0.000025165 -0.000033483 0.000024267 -0.000037292 0.000005406 -0.000011424 184.10789999999997 AuxInfo=1/0/N:14,11,9,10,7,8,12,13,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1,13.1/rA:24OO1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;s4;s4;s6;s6;s7;s8;s9s10;s1s5;s1s3;s13;s7;s8;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000297617 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:14,11,9,10,7,8,12,13,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1,13.1/rA:24OO1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;s4;s4;s6;s6;s7;s8;s9s10;s1s5;s1s3;s13;s7;s8;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29679.inp" -scrdir="/scratch/" chk=000297617-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 000297617 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000402 0.000101 0.180328 0.035299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.616847e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 830.8162129317 160 376 160 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 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 0 184.10789999999997 AuxInfo=1/0/N:14,11,9,10,7,8,12,13,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1,13.1/rA:24OO1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;s4;s4;s6;s6;s7;s8;s9s10;s1s5;s1s3;s13;s7;s8;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.203873 0.000000 2.343025 5.221140 0.000000 3.065349 1.313239 4.622599 0.000000 2.429525 2.359538 3.461362 1.328111 0.000000 4.373655 2.389560 5.656118 1.477179 2.376687 0.000000 4.951463 3.678632 5.670617 2.508982 2.769132 1.413886 0.000000 5.370064 2.744165 6.920424 2.471848 3.650161 1.411492 2.470426 0.000000 6.313876 4.817009 6.968867 3.788388 4.178341 2.427457 1.409984 2.834747 0.000000 6.646266 4.154953 8.012668 3.766133 4.804976 2.428702 2.838370 1.410865 2.451711 0.000000 7.051129 5.010597 8.036927 4.280012 5.018097 2.803130 2.452709 2.450363 1.415889 1.414573 0.000000 1.495206 2.710240 2.777349 2.341093 1.472432 3.702938 4.241026 4.812578 5.649560 6.088688 6.440570 0.000000 1.410556 4.532896 1.248689 4.163978 3.258420 5.299739 5.573977 6.419728 6.891618 7.588267 7.795271 2.468247 0.000000 2.398877 5.342532 2.467013 5.155486 4.487740 6.210869 6.551189 7.174063 7.778415 8.307180 8.577352 3.788209 1.512838 0.000000 4.577294 4.017919 4.886860 2.716901 2.421266 2.169865 1.092165 3.448533 2.194319 3.930151 3.454608 3.831545 4.988208 6.070645 0.000000 5.337228 2.366926 7.170762 2.653118 3.968797 2.165432 3.447666 1.092840 3.927119 2.196298 3.453650 4.869872 6.528325 7.196650 4.329550 0.000000 6.960767 5.794211 7.291080 4.674513 4.834970 3.421736 2.169751 3.929741 1.094996 3.443937 2.180977 6.295033 7.365612 8.265904 2.528905 5.022092 0.000000 7.488250 4.798201 8.993344 4.641398 5.775071 3.422541 3.933264 2.171451 3.444519 1.094896 2.180445 6.982467 8.492650 9.131721 5.025025 2.532563 4.349535 0.000000 8.120382 6.079308 9.033028 5.375341 6.089483 3.898484 3.442830 3.441615 2.180204 2.179607 1.095355 7.523309 8.820589 9.566301 4.361629 4.362436 2.511190 2.511866 0.000000 2.062808 2.383361 3.705328 2.518473 2.160101 3.968376 4.768195 4.850113 6.140638 6.205586 6.754638 1.101991 3.263357 4.420114 4.544628 4.690192 6.893023 6.994177 7.846633 0.000000 2.125015 3.742567 2.332268 3.214682 2.074873 4.428169 4.694950 5.650563 6.087474 6.847529 7.035099 1.100684 2.527407 4.010666 4.066082 5.815726 6.585612 7.797042 8.089260 1.846284 0.000000 2.423735 4.975365 3.337795 5.039176 4.633955 6.130783 6.683443 6.917754 7.895781 8.094897 8.532632 3.918730 2.169772 1.098987 6.369905 6.790943 8.501047 8.825521 9.530921 4.331922 4.389264 0.000000 3.189412 6.274123 2.762541 6.121454 5.363701 7.234461 7.543237 8.228023 8.790170 9.381265 9.635481 4.492627 2.148683 1.102966 6.990163 8.230357 9.235721 10.213917 10.627206 5.065877 4.525094 1.806587 0.000000 3.087957 5.765508 2.843797 5.419387 4.769991 6.259953 6.435403 7.224617 7.547234 8.226757 8.373024 4.381165 2.144124 1.104560 5.944567 7.361605 7.945413 9.062053 9.298251 5.145432 4.601607 1.797664 1.778191 0.000000 C9H10N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:14,11,9,10,7,8,12,13,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1,13.1/rA:24OO1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;s4;s4;s6;s6;s7;s8;s9s10;s1s5;s1s3;s13;s7;s8;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5860037 0.3005272 0.2805108 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= 28290 LenC2= 4892 LenP2D= 16469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.05D-04 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.851377296052 -682.263580030993 0.587797265059 -682.511489991739 -0.247909960746 -682.380337788538 0.131152203201 -683.193152533053 -0.812814744515 -683.192278754320 0.000873778733 -683.204060558050 -0.011781803729 -683.205430170433 -0.001369612383 -683.206114765481 -0.000684595048 -683.206139467436 -0.000024701955 -683.206149257386 -0.000009789950 -683.206188468798 -0.000039211412 -683.206184551219 0.000003917579 -683.206188720217 -0.000004168999 -683.206188878065 -0.000000157847 -683.206188940131 -0.000000062066 -683.206188957917 -0.000000017786 -683.206188960225 -0.000000002309 -683.206188960367 -0.000000000141 -683.206188960368 -0.000000000001 -683.206188960390 -0.000000000023 -683.206188960 21 6.801011958229e+02 -3.258304267901e+03 1.064180670186e+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=85047464. 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= 7.41D-15 1.33D-09 XBig12= 4.09D+02 1.13D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 2.47D+02 2.74D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 1.14D+00 1.17D-01. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 5.86D-04 2.97D-03. 58 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 8.98D-08 3.49D-05. 7 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 5.35D-12 2.84D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 8.41D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.408 0.980 121.846 15.114 10.663 77.984 312.423 30.804 312.784 55.482 59.714 136.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT911S 2018-04-21T14:45:35.000+02:00 -18.80976 -18.78400 -18.76449 -14.17967 -14.04359 -10.03448 -9.98231 -9.97179 -9.93164 -9.93122 -9.93098 -9.92996 -9.92976 -9.91002 -1.06268 -1.00901 -0.93624 -0.88181 -0.80948 -0.74540 -0.70196 -0.69760 -0.66613 -0.60833 -0.57013 -0.54398 -0.52067 -0.48486 -0.46997 -0.45232 -0.44579 -0.43807 -0.42090 -0.41875 -0.41103 -0.41029 -0.39761 -0.37687 -0.36137 -0.34462 -0.34147 -0.33961 -0.32567 -0.31531 -0.28047 -0.25396 -0.25153 -0.25029 -0.23881 -0.23045 -0.22933 -0.12519 -0.05932 -0.04873 -0.04223 0.06225 0.06456 0.08409 0.09405 0.10806 0.11618 0.11787 0.12520 0.12776 0.13728 0.14632 0.14940 0.15557 0.16197 0.16911 0.17559 0.19582 0.20643 0.22485 0.24390 0.24794 0.25361 0.25565 0.25778 0.26003 0.26272 0.28672 0.30245 0.31451 0.31649 0.31986 0.33346 0.33983 0.35805 0.36186 0.37352 0.37520 0.37662 0.38220 0.38718 0.39623 0.40910 0.42576 0.45620 0.46348 0.46613 0.49076 0.52145 0.53841 0.56665 0.57731 0.58982 0.59744 0.60127 0.61431 0.62819 0.64066 0.65167 0.70281 0.70849 0.73015 0.75720 0.80888 0.82043 0.83153 0.84989 0.87061 0.88431 0.88647 0.89967 0.93659 0.95275 0.97848 0.99499 1.03227 1.05066 1.07247 1.08064 1.11737 1.12794 1.16414 1.18114 1.24962 1.26801 1.29009 1.39446 1.43803 1.46452 1.61984 1.64717 1.75620 22.24822 22.35417 22.50114 22.51917 22.53694 22.59912 22.60888 22.64819 22.74529 31.36567 31.48499 41.48927 41.51049 41.53109 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 O O O N N C C C C C C C C C H H H H H H H H H H -0.244263 -0.267562 -0.239168 -0.043272 -0.048440 0.390677 -0.322222 -0.359166 -0.195746 -0.192980 -0.230935 -0.383968 0.314907 -0.746895 0.295931 0.290064 0.237549 0.237446 0.236959 0.256508 0.259826 0.257253 0.247817 0.249680 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 O O N N C C C C C C C C C -0.244263 -0.267562 -0.239168 -0.043272 -0.048440 0.390677 -0.026291 -0.069102 0.041803 0.044466 0.006024 0.132366 0.314907 0.007854 0.00000 1.02041049e+00 -1.45006522e-01 5.02167630e-01 1.87408373e+02 9.79544423e-01 1.21846096e+02 1.51141020e+01 1.06629133e+01 7.79843156e+01 -51.7554 -9.9845 -3.9456 -0.0009 -0.0006 -0.0004 5.1303 23.9338 29.4261 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 -51.7477 23.6996 29.3324 47.3094 59.0348 130.2791 164.0946 199.4598 240.4154 313.2215 364.1230 406.3720 410.9251 436.8021 477.3427 530.8132 578.7899 609.5797 610.7442 662.7427 682.5060 690.6056 763.0537 785.5469 804.3372 857.1387 896.4757 956.0135 961.7129 989.4514 995.5671 996.5796 1007.7488 1019.3961 1045.0981 1076.4042 1088.0630 1123.0467 1169.9389 1172.8239 1182.3349 1239.7101 1263.1817 1302.1717 1325.9058 1368.4230 1383.3496 1395.9233 1442.0808 1453.4849 1454.6316 1458.4994 1463.5149 1599.0812 1605.2918 1659.0114 3009.4574 3044.0025 3098.5137 3126.7801 3137.9760 3143.0446 3151.8760 3166.7846 3186.5927 3192.2973 1.0482 4.9650 6.7633 4.5491 6.0645 5.2307 5.2708 6.2495 5.7803 3.7915 4.2616 2.8847 3.7978 3.8978 4.9182 4.7389 3.7952 5.4662 5.0614 5.4890 6.3029 1.9946 4.3275 1.7723 5.2936 1.2428 8.9562 1.4280 5.9386 6.2889 1.3721 1.9473 1.3238 2.0908 1.6244 1.4869 2.3537 2.9931 1.9957 1.0618 1.6247 7.5989 1.1338 1.5421 2.8276 1.3455 1.2266 9.4202 1.2577 1.5984 1.2316 1.0476 2.1820 6.2032 7.0302 10.1452 1.0367 1.0542 1.0966 1.1108 1.0861 1.1014 1.0908 1.0964 1.0953 1.0965 0.0017 0.0016 0.0034 0.0060 0.0125 0.0523 0.0836 0.1465 0.1968 0.2192 0.3329 0.2807 0.3778 0.4382 0.6603 0.7867 0.7491 1.1967 1.1123 1.4205 1.7298 0.5605 1.4846 0.6444 2.0178 0.5380 4.2408 0.7690 3.2361 3.6276 0.8013 1.1395 0.7921 1.2801 1.0453 1.0150 1.6417 2.2242 1.6094 0.8605 1.3381 6.8808 1.0659 1.5406 2.9288 1.4844 1.3830 10.8152 1.5411 1.9896 1.5354 1.3130 2.7536 9.3457 10.6740 16.4517 5.5321 5.7551 6.2033 6.3988 6.3014 6.4107 6.3848 6.4784 6.5527 6.5839 1.4019 0.9457 1.3924 2.9294 1.6254 1.9813 0.7393 2.5163 1.6225 3.3471 10.8310 0.0318 21.5378 9.4455 5.9549 6.4525 9.7244 1.8547 6.6590 5.4147 3.3299 66.5278 10.2852 51.1879 8.3389 0.0310 232.6887 9.0810 24.4021 0.1616 0.0664 39.9232 1.5496 18.2249 8.5622 19.6151 10.7967 12.4421 320.4358 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