Gaussian 09 GINC-KIMIK2063 CBGUSER 000224839 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.07519999999994 0 1 AuxInfo=1/0/N:8,12,7,9,10,11,6,5,2,3,4,1/CRV:4.3,5.3,6.3,9.1,10.1,11.1/rA:22OO1O1O1NNCCC3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s2s5s7;s1s3s7;s4s5s6;s1;s7;s8;s8;s8;s5;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14716.inp" -scrdir="/scratch/" chk=000224839.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 12 12 12 10 12 9 10 11 9 11 17 11 21 22 8 9 10 13 14 15 16 18 19 20 1.3664 1.4565 1.2049 1.2122 1.2093 1.4164 1.4441 1.0376 1.4059 1.0122 1.0051 1.5274 1.5408 1.5135 1.131 1.0988 1.0981 1.1011 1.0949 1.0959 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 11 11 11 21 8 8 8 9 9 10 7 7 7 14 14 15 2 2 5 1 1 3 4 4 5 1 1 1 18 18 19 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 11 17 17 21 22 22 9 10 13 10 13 13 14 15 16 15 16 16 5 7 7 3 7 7 5 6 6 18 19 20 19 20 20 116.9021 123.6348 118.334 117.6648 117.1441 122.8306 115.4812 109.2624 109.2594 108.9145 114.4231 106.0055 108.822 111.3502 112.2275 110.8401 107.7282 106.9236 107.5287 123.8391 120.8834 115.1907 122.75 108.8251 128.42 124.5453 122.1058 113.2475 109.6228 102.2927 109.4988 111.9918 110.9444 112.1294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 11 11 17 17 9 9 17 17 21 21 22 22 9 9 9 10 10 10 13 13 13 8 8 10 10 13 13 8 8 9 9 13 13 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 7 18 19 20 2 7 2 7 4 6 4 6 4 5 4 5 14 15 16 14 15 16 14 15 16 2 5 2 5 2 5 1 3 1 3 1 3 -0.1013 -179.3556 -59.027 -178.012 62.9 -11.2467 172.1249 175.875 -0.7534 -20.5457 163.0604 152.377 -24.017 9.3696 -174.1367 164.3494 -19.157 172.3217 -66.8195 53.4255 -61.8006 59.0582 179.3032 56.9494 177.8082 -61.9468 -89.1814 87.5556 147.9689 -35.2941 28.0426 -155.2204 105.129 -74.0705 -132.0198 48.7807 -13.6786 167.1219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3982 LenP2D= 13710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.34D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00148 0.00403 0.00674 0.00891 0.01238 0.01437 0.01666 0.02136 0.02832 0.03759 0.04548 0.05212 0.05520 0.05596 0.05623 0.05816 0.06084 0.10186 0.10669 0.14986 0.15630 0.15973 0.16005 0.16010 0.16031 0.16062 0.16297 0.16599 0.18772 0.19698 0.21220 0.23350 0.24144 0.24932 0.25507 0.25881 0.26497 0.27675 0.29562 0.30564 0.31148 0.33567 0.33834 0.33904 0.34136 0.34281 0.34400 0.37194 0.38571 0.40789 0.42135 0.44387 0.45925 0.46980 0.47535 0.58007 0.81305 0.93908 1.00544 RFO step: Lambda=-7.13601549D-08. 1 2 3 0.00233278 0.00000333 0.00000000 0.00000268 0.00000116 0.00000116 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.60992 2.81271 2.37014 2.39038 2.36946 2.64223 2.70477 1.95587 2.63552 1.92268 1.92481 2.95565 2.94626 2.87186 2.08176 2.08552 2.08600 2.08388 2.08291 2.07508 2.08314 2.03033 2.21422 1.99758 2.07126 2.03845 2.15982 2.08039 1.88988 1.90896 1.89155 2.02175 1.85243 1.89510 1.92768 1.94075 1.90027 1.90038 1.89629 1.89772 2.20294 2.08546 1.99356 2.13662 1.94564 2.20057 2.18738 2.14995 1.94560 1.91815 1.82477 1.92130 1.94262 1.91066 1.94495 0.01321 -3.10130 -1.08784 3.10882 1.01796 0.07857 -3.00921 -3.04586 0.14954 0.22903 -2.93642 -2.93037 0.18737 0.01910 -3.09924 -3.01938 0.14547 3.01708 -1.15421 0.93630 -1.04839 1.06350 -3.12918 1.01483 3.12673 -1.06595 -1.52724 1.56448 2.60497 -0.58649 0.50054 -2.69092 1.68217 -1.43114 -2.46008 0.70980 -0.37884 2.79104 0.00000 -0.00002 -0.00003 0.00008 0.00008 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00004 0.00003 0.00007 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00006 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00016 0.00002 -0.00009 0.00000 -0.00006 0.00005 0.00002 -0.00005 0.00003 0.00004 0.00001 -0.00005 0.00012 -0.00002 -0.00006 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00001 -0.00006 0.00007 -0.00002 0.00004 -0.00008 -0.00003 0.00002 0.00009 -0.00022 -0.00006 0.00022 0.00003 0.00001 0.00007 -0.00004 -0.00009 0.00001 0.00002 0.00019 -0.00021 0.00004 0.00018 -0.00021 0.00004 0.00001 -0.00005 -0.00005 -0.00003 -0.00002 0.00002 0.00005 0.00003 0.00011 -0.00010 -0.00010 -0.00008 -0.00009 0.00013 0.00014 -0.00014 -0.00013 0.00033 0.00058 0.00060 0.00085 0.00042 0.00018 0.00089 0.00065 0.00003 0.00001 0.00007 -0.00025 -0.00027 -0.00021 0.00007 0.00005 0.00011 -0.00135 -0.00137 -0.00120 -0.00122 -0.00130 -0.00131 0.00248 0.00226 0.00230 0.00208 0.00224 0.00202 0.00011 -0.00004 -0.00003 0.00010 0.00010 0.00005 -0.00008 -0.00005 0.00007 0.00001 0.00005 -0.00016 0.00009 0.00021 -0.00004 0.00001 0.00004 0.00002 0.00003 0.00001 0.00004 -0.00011 0.00005 0.00003 -0.00010 0.00003 -0.00013 0.00012 0.00011 0.00001 0.00024 -0.00020 0.00000 -0.00013 0.00000 0.00000 0.00011 -0.00005 0.00000 -0.00005 0.00006 0.00012 -0.00019 -0.00001 -0.00006 0.00006 0.00009 0.00000 -0.00010 0.00008 0.00006 0.00000 -0.00001 -0.00004 -0.00009 -0.00003 0.00016 0.00158 0.00152 0.00158 -0.00072 -0.00043 0.00067 0.00095 0.00140 0.00116 -0.00003 -0.00027 0.00009 0.00032 -0.00019 0.00004 -0.00013 -0.00020 -0.00020 -0.00030 -0.00037 -0.00037 -0.00031 -0.00038 -0.00037 -0.00171 -0.00197 -0.00167 -0.00193 -0.00138 -0.00164 0.00092 0.00112 0.00093 0.00113 0.00070 0.00090 -0.00005 -0.00001 -0.00013 0.00010 0.00004 0.00010 -0.00006 -0.00010 0.00010 0.00005 0.00006 -0.00021 0.00020 0.00019 -0.00010 0.00004 0.00004 0.00004 0.00004 0.00000 0.00005 -0.00014 0.00004 -0.00003 -0.00003 0.00002 -0.00009 0.00005 0.00008 0.00003 0.00032 -0.00042 -0.00006 0.00009 0.00003 0.00000 0.00018 -0.00009 -0.00009 -0.00004 0.00008 0.00031 -0.00040 0.00003 0.00013 -0.00016 0.00013 0.00002 -0.00015 0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00006 0.00008 0.00006 0.00148 0.00144 0.00149 -0.00059 -0.00030 0.00053 0.00082 0.00173 0.00174 0.00057 0.00058 0.00050 0.00050 0.00070 0.00069 -0.00010 -0.00019 -0.00012 -0.00055 -0.00064 -0.00058 -0.00024 -0.00033 -0.00026 -0.00306 -0.00334 -0.00287 -0.00315 -0.00267 -0.00295 0.00341 0.00338 0.00323 0.00321 0.00294 0.00292 2.60987 2.81270 2.37002 2.39048 2.36950 2.64233 2.70471 1.95577 2.63562 1.92273 1.92487 2.95544 2.94647 2.87205 2.08165 2.08556 2.08604 2.08391 2.08295 2.07508 2.08319 2.03019 2.21426 1.99756 2.07123 2.03847 2.15973 2.08044 1.88996 1.90899 1.89187 2.02132 1.85237 1.89519 1.92772 1.94076 1.90045 1.90029 1.89620 1.89768 2.20302 2.08577 1.99316 2.13665 1.94576 2.20042 2.18751 2.14996 1.94546 1.91818 1.82481 1.92127 1.94262 1.91067 1.94489 0.01329 -3.10124 -1.08636 3.11026 1.01945 0.07798 -3.00951 -3.04534 0.15036 0.23076 -2.93468 -2.92980 0.18795 0.01960 -3.09875 -3.01867 0.14616 3.01698 -1.15440 0.93617 -1.04895 1.06286 -3.12975 1.01459 3.12640 -1.06621 -1.53030 1.56115 2.60210 -0.58964 0.49787 -2.69387 1.68557 -1.42776 -2.45684 0.71301 -0.37589 2.79396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000021 0.007564 0.002333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.794396e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 12 12 12 10 12 9 10 11 9 11 17 11 21 22 8 9 10 13 14 15 16 18 19 20 1.3811 1.4884 1.2542 1.2649 1.2539 1.3982 1.4313 1.035 1.3947 1.0174 1.0186 1.5641 1.5591 1.5197 1.1016 1.1036 1.1039 1.1027 1.1022 1.0981 1.1024 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 10 9 9 11 11 11 21 8 8 8 9 9 10 7 7 7 14 14 15 2 2 5 1 1 3 4 4 5 1 1 1 18 18 19 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 11 17 17 21 22 22 9 10 13 10 13 13 14 15 16 15 16 16 5 7 7 3 7 7 5 6 6 18 19 20 19 20 20 116.3295 126.8653 114.4531 118.6746 116.7948 123.7484 119.1976 108.2821 109.3754 108.3777 115.8375 106.1366 108.5813 110.448 111.197 108.8772 108.884 108.6493 108.7316 126.2191 119.4883 114.2225 122.4193 111.4767 126.0836 125.3274 123.1829 111.4749 109.9018 104.5517 110.0823 111.3037 109.4728 111.4372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 10 10 10 11 11 17 17 9 9 17 17 21 21 22 22 9 9 9 10 10 10 13 13 13 8 8 10 10 13 13 8 8 9 9 13 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 3 7 18 19 20 2 7 2 7 4 6 4 6 4 5 4 5 14 15 16 14 15 16 14 15 16 2 5 2 5 2 5 1 3 1 3 1 0.7568 -177.6916 -62.3286 178.1222 58.3246 4.5018 -172.4152 -174.5151 8.5678 13.1224 -168.2443 -167.8976 10.7358 1.0941 -177.5736 -172.9974 8.3348 172.866 -66.1312 53.6458 -60.0685 60.9343 -179.2888 58.1456 179.1484 -61.0746 -87.5044 89.6384 149.2537 -33.6035 28.6788 -154.1784 96.3811 -81.9982 -140.9522 40.6686 -21.7058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.07519999999994 AuxInfo=1/0/N:8,12,7,9,10,11,6,5,2,3,4,1/CRV:4.3,5.3,6.3,9.1,10.1,11.1/rA:22OO1O1O1NNCCC3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s2s5s7;s1s3s7;s4s5s6;s1;s7;s8;s8;s8;s5;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.422284 0.000000 2.264652 4.267860 0.000000 5.996678 2.865560 4.960505 0.000000 4.125964 2.314951 2.817059 2.351251 0.000000 6.261110 4.227424 4.483149 2.290465 2.380090 0.000000 2.343576 2.394124 2.457661 4.430485 2.497649 4.858678 0.000000 3.281472 3.193472 3.147285 5.304307 3.251757 5.377666 1.527410 0.000000 3.575717 1.204929 3.089726 2.945643 1.416450 3.704395 1.540800 2.501963 0.000000 1.366432 3.625049 1.212189 4.970224 2.885910 5.000302 1.513464 2.479627 2.567689 0.000000 5.429710 2.902314 4.055654 1.209287 1.444109 1.405927 3.867817 4.601398 2.521465 4.251466 0.000000 1.456514 5.747942 2.695738 6.938470 5.102527 6.962806 3.712089 4.541108 4.829615 2.406158 6.315285 0.000000 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-0.75397 0.82708 -1.08050 0.52093 -0.48350 -0.75205 -0.23764 0.15630 0.33091 -0.11577 -0.19910 0.24538 -0.11030 -0.26729 0.05865 0.39556 -0.55845 -0.23594 0.00221 -0.14831 -0.07709 0.10722 -0.02809 0.00953 0.00395 0.00025 0.00371 -0.01813 -0.03730 -0.00470 -0.00301 0.00135 -0.01308 -0.00771 0.00002 -0.00002 0.00001 -0.00005 0.00004 0.00005 -0.00004 -0.00013 0.00000 0.00003 -0.00004 0.00000 0.00012 0.01098 0.01445 -0.00041 0.06620 0.11001 0.01429 0.00541 -0.03612 -0.05427 0.08480 -0.11140 -0.16678 0.06992 -0.12864 -0.00077 0.03777 -0.00553 -0.01738 0.00440 0.00570 0.01852 0.03104 -0.05459 0.00153 0.01347 -0.01140 0.00206 0.00159 -0.00885 0.02571 -0.04360 0.02582 0.03798 -0.00828 -0.01969 0.03834 -0.01928 -0.06968 0.01994 0.06350 0.05682 0.02708 0.08111 0.05214 0.03006 0.00878 0.00184 0.00568 -0.00455 -0.00865 -0.01159 0.00632 0.02374 -0.04131 -0.06272 0.08457 0.00291 -0.00455 -0.00675 -0.02273 -0.00505 -0.02597 -0.00467 -0.00934 0.09754 -0.00421 -0.07334 -0.00148 -0.11355 0.02818 -0.14743 0.09269 -0.03711 -0.09807 0.03868 0.10121 -0.06566 -0.04827 -0.24034 -0.01120 0.04161 0.06306 -0.02961 0.02242 0.00736 0.04951 -0.01849 0.01114 0.17255 0.16589 -0.28521 0.13476 0.31494 0.82782 0.09270 0.07554 0.04227 0.02337 -0.16683 -0.03851 0.51910 -0.43580 -0.36780 0.24569 -0.05451 0.15148 0.34385 0.05236 -0.40394 0.21404 0.11371 -0.06115 0.17757 0.07817 -0.07346 0.00546 0.00519 -0.00077 -0.00121 -0.00061 0.00111 -0.00438 -0.00074 -0.00062 -0.00213 0.00683 0.00408 -0.00007 0.00001 -0.00001 0.00043 0.00007 0.00056 0.00039 -0.00037 0.00042 -0.00007 0.00042 0.00027 -0.00029 -0.00438 -0.00842 0.00267 0.01809 0.00230 -0.00555 -0.00165 -0.00645 -0.02596 0.04862 -0.06066 -0.09088 0.03729 -0.08024 -0.00061 0.03308 0.00160 -0.01591 0.00184 0.00382 0.01741 0.02933 -0.05872 0.00141 0.01771 -0.02016 0.00186 0.00292 -0.01291 0.06480 -0.04069 0.04904 0.06351 -0.00972 -0.00221 0.26035 -0.31773 -0.96765 0.07881 1.13515 0.51640 0.50660 0.92329 0.63738 -0.06474 -0.06652 0.01671 -0.13720 -0.07736 -0.52421 -0.00738 -0.32513 0.13661 0.12030 -0.19506 0.40895 -0.12498 -0.45187 -0.41390 -0.54299 -0.67577 0.08103 -0.24570 -0.27133 0.37462 0.14256 -0.31445 -0.14970 -0.50514 0.05565 -0.36255 0.23596 -0.22232 -0.19298 0.11280 0.37292 -0.20373 -0.22983 -0.56460 -0.24993 0.07338 0.49936 -0.34319 0.14995 0.16350 0.24084 -0.14284 0.83376 -1.48189 -0.72551 0.95133 -0.62292 -0.48610 -1.50482 -0.02228 -0.45396 0.14104 -0.17545 -0.28739 0.00564 -0.07456 0.16066 0.07395 -0.14682 0.09751 -0.05590 -0.41027 -0.27702 0.29563 -0.41553 -0.30496 0.12462 -0.24190 -0.05548 0.09397 -0.01751 0.02680 -0.00014 0.00392 -0.00865 -0.01043 -0.02346 0.00458 0.00450 0.00776 -0.01434 -0.00874 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 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13237 0.85929 0.95348 0.87168 1.05245 1.15650 1.22900 0.20780 0.35021 0.43021 1.13246 0.85919 0.97769 0.82881 1.27141 1.08658 1.05048 0.37054 0.31679 0.25795 1.13243 0.85925 0.96984 0.83804 1.23342 1.12823 1.05785 0.41417 0.29727 0.30719 1.13245 0.85923 0.97594 0.82497 1.22650 1.09694 1.08924 0.37092 0.37590 0.23446 1.15919 0.83111 0.82589 0.73091 0.98704 1.06232 1.06033 0.19805 0.31892 0.30734 1.15913 0.83131 0.82647 0.72603 1.01833 1.15472 0.97082 0.29108 0.48387 0.17655 1.17424 0.81400 0.72378 0.64941 0.87917 0.86368 0.91980 0.10103 0.06832 0.13631 1.17421 0.81431 0.72627 0.69160 0.94232 0.89467 0.88548 0.24074 0.17897 0.15103 1.17451 0.81405 0.79075 0.24065 0.89377 0.79976 0.80657 0.05635 0.09629 0.08884 1.17456 0.81391 0.80507 0.23408 0.81078 0.88257 0.78136 0.05213 0.08161 0.11694 1.17449 0.81442 0.79500 0.12807 0.83662 0.79454 0.86594 0.13812 0.13844 0.05101 1.17433 0.81431 0.75415 0.66803 0.86718 0.80526 0.97675 0.15413 0.10561 0.18721 0.49513 0.22176 0.51185 0.24743 0.51152 0.26241 0.50878 0.23288 0.47464 0.17670 0.51264 0.24184 0.51384 0.24632 0.51362 0.24587 0.49202 0.16971 0.50067 0.19431 -3.3457 1.4658 -5.2248 6.3750 -58.2380 -69.2032 -80.4178 2.1126 -16.0474 3.7616 11.0483 0.0831 -11.1315 2.1126 -16.0474 3.7616 1.2028 -19.3300 -140.6290 -1.0798 34.8067 -74.1497 -13.0352 2.7524 -41.8579 -9.9460 -1817.7768 -635.8731 -517.9195 -21.5580 -197.4145 -18.6372 38.6848 -127.4309 31.1775 -407.4212 -491.2194 -199.3974 0.2728 -46.6598 0.9648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:8,12,7,9,10,11,6,5,2,3,4,1/CRV:4.3,5.3,6.3,9.1,10.1,11.1/rA:22OO1O1O1NNCCC3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s2s5s7;s1s3s7;s4s5s6;s1;s7;s8;s8;s8;s5;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.597445 0.000000 2.319633 4.308660 0.000000 6.498795 2.961774 5.114467 0.000000 4.209549 2.366531 2.755788 2.386694 0.000000 6.119714 4.330274 4.149357 2.330539 2.335650 0.000000 2.398737 2.434952 2.484756 4.511698 2.484863 4.780276 0.000000 3.274697 3.220222 3.248176 5.051554 3.269520 5.423561 1.564064 0.000000 3.706529 1.254226 3.083245 3.006664 1.398209 3.675702 1.559095 2.531202 0.000000 1.381108 3.699790 1.264933 5.244419 2.898964 4.821833 1.519725 2.516544 2.608756 0.000000 5.605847 3.002140 3.989041 1.253863 1.431302 1.394655 3.866625 4.513604 2.530784 4.303933 0.000000 1.488424 5.946580 2.732462 7.526840 5.183426 6.740265 3.781213 4.548537 4.966528 2.438521 6.500506 0.000000 2.428114 2.539321 3.314001 5.126357 3.335162 5.640025 1.101617 2.178603 2.144537 2.142444 4.636070 3.908491 0.000000 3.091554 4.156556 3.607144 6.144440 4.255847 6.393165 2.206879 1.103610 3.499444 2.768819 5.558954 4.264015 2.509396 0.000000 3.777478 3.696649 3.083081 4.853739 3.097717 4.946684 2.216606 1.103864 2.833975 2.787272 4.216296 4.839748 3.105197 1.795840 0.000000 4.181671 2.957840 4.231543 4.941006 3.623337 5.764525 2.185952 1.102739 2.693837 3.466475 4.675565 5.542348 2.504202 1.792294 1.793424 0.000000 3.740170 3.225333 1.878783 3.275047 1.035004 2.477799 2.518468 3.255624 2.055313 2.388695 2.131083 4.504183 3.495997 4.093442 2.924185 3.888893 0.000000 2.132428 6.051786 2.739916 7.358855 5.097592 6.382807 4.154630 5.156694 5.064763 2.747064 6.290211 1.102227 4.331078 5.065436 5.378360 6.132499 4.398777 0.000000 2.059733 6.594879 3.794423 8.428488 6.117878 7.773907 4.455504 5.168495 5.733648 3.307771 7.460127 1.098084 4.345037 4.716184 5.600487 6.092420 5.514740 1.816632 0.000000 2.134798 6.411372 2.697866 7.762324 5.379117 6.798236 4.116039 4.574330 5.325018 2.721425 6.674128 1.102352 4.455955 4.221607 4.653257 5.642755 4.569627 1.800048 1.818179 0.000000 7.131859 5.039505 5.152889 2.543559 3.266127 1.017438 5.742156 6.334191 4.543811 5.837858 2.063876 7.733511 6.575824 7.331393 5.824990 6.591009 3.489331 7.334558 8.768743 7.782173 0.000000 5.705920 4.774996 3.589402 3.253942 2.536107 1.018563 4.741968 5.438864 3.911013 4.463305 2.135625 6.129428 5.642650 6.302872 4.923142 5.961829 2.258721 5.705272 7.191456 6.121768 1.756058 0.000000 1.5543265 0.5155921 0.4298674 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3971 LenP2D= 13670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.42D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -643.922053504344 -643.615316236441 0.306737267903 -644.153686923642 -0.538370687201 -644.252354224596 -0.098667300954 -644.274453327885 -0.022099103289 -644.286066286467 -0.011612958582 -644.287119112860 -0.001052826393 -644.287179408556 -0.000060295696 -644.287187036688 -0.000007628131 -644.287188472258 -0.000001435570 -644.287177862879 0.000010609378 -644.287177658263 0.000000204616 -644.287178014636 -0.000000356373 -644.287178029834 -0.000000015198 -644.287178043721 -0.000000013888 -644.287178044548 -0.000000000826 -644.287178044597 -0.000000000050 -644.287178044600 -0.000000000003 -644.287178044614 -0.000000000014 -644.287178045 19 6.421031367148e+02 -2.963906300158e+03 9.506348734108e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31628365e+00 5.76673275e-01 -2.05560713e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006413374 -0.010614479 0.011105939 0.028466068 -0.043158382 0.053236080 0.026642868 0.045528750 -0.047195672 0.026403739 -0.008346818 0.060021180 0.001741030 0.005027199 -0.008832309 -0.004917242 -0.006887688 0.002577632 -0.006264300 -0.000924142 0.016562389 -0.000103654 -0.013871692 -0.010124450 -0.018310447 0.043878881 -0.048231992 -0.015188700 -0.044091041 0.041052953 -0.021689154 0.010337825 -0.053212179 -0.007255800 0.000422171 0.004243632 0.008451029 0.007561383 -0.013801563 -0.004031471 0.000222406 -0.000307287 0.002032007 0.002630737 -0.003362232 0.001582796 -0.000640480 0.002236410 -0.000445693 -0.003648428 0.006869202 -0.000127405 0.005936538 -0.000441877 -0.004309289 0.005122411 -0.001364183 -0.002951785 0.003338560 -0.005113847 0.004261813 0.003536655 0.006414682 -0.007573033 -0.001360365 -0.012332505 0.060021180 0.020861004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -644.302895009041 -644.302913263717 -0.000018254676 -644.302905375907 0.000007887810 -644.302914142675 -0.000008766768 -644.302914457567 -0.000000314892 -644.302914466928 -0.000000009361 -644.302914469001 -0.000000002073 -644.302914469130 -0.000000000129 -644.302914469134 -0.000000000004 -644.302914469131 0.000000000003 -644.302914469 10 6.414596490715e+02 -2.948570353761e+03 9.433462009314e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.838726 -18.794307 -18.748724 -18.735443 -14.040356 -14.026609 -10.060073 -10.039038 -10.020478 -9.972847 -9.948013 -9.915723 -1.041129 -0.974198 -0.961082 -0.951657 -0.861455 -0.823459 -0.751489 -0.683519 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6PX 6PY 6PZ 4 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13242 0.85925 0.95604 0.88617 1.03515 1.15038 1.22670 0.20577 0.35645 0.43834 1.13255 0.85912 0.98080 0.85362 1.27816 1.06585 1.02391 0.39310 0.32436 0.27793 1.13251 0.85920 0.97010 0.86696 1.22646 1.11684 1.04103 0.41589 0.32334 0.33686 1.13254 0.85916 0.97875 0.84540 1.16221 1.15080 1.06400 0.32313 0.35378 0.35376 1.15917 0.83110 0.82756 0.72179 0.97477 1.06924 1.07883 0.14444 0.31275 0.32424 1.15910 0.83136 0.82240 0.72589 0.99271 1.00931 1.14491 0.23537 0.26318 0.46623 1.17427 0.81401 0.72443 0.65616 0.87749 0.85157 0.92211 0.10045 0.06734 0.14680 1.17426 0.81431 0.72677 0.70319 0.94092 0.87763 0.88176 0.22576 0.17055 0.15879 1.17456 0.81411 0.78935 0.25674 0.88571 0.78815 0.79828 0.06033 0.10689 0.09147 1.17467 0.81391 0.80676 0.26314 0.79758 0.86741 0.75980 0.03887 0.07965 0.12537 1.17452 0.81445 0.79547 0.12420 0.84520 0.83469 0.79882 0.12806 0.08258 0.12315 1.17437 0.81432 0.75287 0.67885 0.87694 0.79313 0.95797 0.16380 0.10848 0.18227 0.50612 0.20890 0.50965 0.25406 0.50854 0.26193 0.50709 0.23065 0.47405 0.17283 0.50942 0.24354 0.51204 0.24458 0.50922 0.24428 0.48729 0.16638 0.49174 0.18908 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 O O O O N N C C C C C C H H H H H H H H H H -0.246663 -0.189396 -0.289203 -0.223529 -0.443901 -0.650473 -0.334611 -0.673948 0.234422 0.272832 0.278865 -0.502995 0.284973 0.236285 0.229535 0.262256 0.353118 0.247036 0.243382 0.246503 0.346331 0.319179 0.00000 -2.09048231e+00 1.65704021e+00 -1.52688873e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3135 4.2118 -3.8810 7.8124 -67.0304 -64.3469 -79.2898 8.6115 -11.0121 5.7774 3.1920 5.8754 -9.0674 8.6115 -11.0121 5.7774 -62.2739 13.5519 -120.7548 2.7429 64.0973 -66.1347 -11.7810 12.0433 -44.2367 1.0884 -2080.2049 -635.7073 -427.4612 72.4396 -157.6674 69.6323 76.4305 -73.2780 98.5021 -396.5779 -482.2691 -198.8295 38.4144 -50.0795 29.5597 0 -644.3029145 3.561E-9 3.019E-5 2.3731737,4.3682464,-6.7414201,6.4024453,-8.1872271,4.2953731 C01 [X(C6H10N2O4)] -2.0904823 1.6570402 -1.5268887 @ -0.000027177 -0.000007484 -0.000010801 -0.000018677 0.000009985 -0.000030449 -0.000008073 0.000071451 -0.000059827 0.000069417 -0.000035203 0.000018019 0.000039987 -0.000008771 -0.000060753 0.000001362 0.000015813 -0.000016070 -0.000009364 -0.000090619 -0.000023180 -0.000004253 0.000034755 0.000046481 0.000037419 0.000012695 0.000080947 -0.000014650 0.000009425 0.000051891 -0.000095650 -0.000007157 0.000004964 0.000026673 -0.000011194 0.000024104 0.000011769 0.000011454 -0.000010443 -0.000010990 -0.000000935 0.000003368 0.000003498 0.000001890 -0.000010539 0.000002121 -0.000008741 -0.000000343 -0.000000606 -0.000010340 0.000019116 0.000010297 0.000014633 -0.000001614 0.000000444 0.000008032 0.000005158 -0.000010460 -0.000003373 -0.000012025 0.000016596 -0.000011597 -0.000006655 -0.000019684 0.000005282 -0.000011348 164.07519999999994 AuxInfo=1/0/N:8,12,7,9,10,11,6,5,2,3,4,1/CRV:4.3,5.3,6.3,9.1,10.1,11.1/rA:22OO1O1O1NNCCC3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s2s5s7;s1s3s7;s4s5s6;s1;s7;s8;s8;s8;s5;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000224839 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.07519999999994 0 1 AuxInfo=1/0/N:8,12,7,9,10,11,6,5,2,3,4,1/CRV:4.3,5.3,6.3,9.1,10.1,11.1/rA:22OO1O1O1NNCCC3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s2s5s7;s1s3s7;s4s5s6;s1;s7;s8;s8;s8;s5;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15549.inp" -scrdir="/scratch/" chk=000224839-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000039 0.043391 0.014308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.007353e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.4615648609 140 328 140 46 46 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 22 22 22 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 0 164.07519999999994 AuxInfo=1/0/N:8,12,7,9,10,11,6,5,2,3,4,1/CRV:4.3,5.3,6.3,9.1,10.1,11.1/rA:22OO1O1O1NNCCC3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s2s5s7;s1s3s7;s4s5s6;s1;s7;s8;s8;s8;s5;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.597445 0.000000 2.319633 4.308661 0.000000 6.498795 2.961775 5.114467 0.000000 4.209548 2.366531 2.755788 2.386695 0.000000 6.119714 4.330275 4.149357 2.330539 2.335650 0.000000 2.398737 2.434953 2.484755 4.511699 2.484862 4.780277 0.000000 3.274697 3.220222 3.248176 5.051554 3.269520 5.423561 1.564064 0.000000 3.706529 1.254226 3.083246 3.006664 1.398209 3.675702 1.559096 2.531202 0.000000 1.381109 3.699790 1.264932 5.244419 2.898963 4.821832 1.519725 2.516544 2.608756 0.000000 5.605847 3.002141 3.989041 1.253863 1.431302 1.394655 3.866625 4.513603 2.530785 4.303933 0.000000 1.488424 5.946580 2.732463 7.526841 5.183426 6.740266 3.781213 4.548538 4.966528 2.438521 6.500506 0.000000 2.428114 2.539321 3.314001 5.126357 3.335162 5.640025 1.101618 2.178602 2.144537 2.142445 4.636070 3.908492 0.000000 3.091554 4.156556 3.607144 6.144440 4.255847 6.393165 2.206879 1.103611 3.499444 2.768819 5.558954 4.264015 2.509396 0.000000 3.777478 3.696649 3.083081 4.853739 3.097717 4.946684 2.216606 1.103864 2.833975 2.787273 4.216295 4.839749 3.105197 1.795841 0.000000 4.181671 2.957840 4.231543 4.941006 3.623337 5.764525 2.185952 1.102739 2.693837 3.466475 4.675565 5.542348 2.504201 1.792294 1.793424 0.000000 3.740170 3.225333 1.878783 3.275048 1.035004 2.477799 2.518468 3.255624 2.055313 2.388694 2.131083 4.504183 3.495997 4.093443 2.924185 3.888893 0.000000 2.132428 6.051786 2.739916 7.358856 5.097592 6.382808 4.154629 5.156694 5.064763 2.747064 6.290211 1.102227 4.331078 5.065436 5.378360 6.132499 4.398777 0.000000 2.059733 6.594880 3.794424 8.428489 6.117878 7.773907 4.455504 5.168495 5.733649 3.307772 7.460128 1.098083 4.345038 4.716184 5.600487 6.092420 5.514740 1.816632 0.000000 2.134798 6.411372 2.697866 7.762324 5.379117 6.798237 4.116038 4.574331 5.325018 2.721426 6.674128 1.102351 4.455955 4.221607 4.653258 5.642756 4.569628 1.800048 1.818179 0.000000 7.131859 5.039505 5.152889 2.543559 3.266128 1.017438 5.742157 6.334191 4.543811 5.837857 2.063876 7.733511 6.575824 7.331393 5.824990 6.591008 3.489331 7.334558 8.768743 7.782174 0.000000 5.705920 4.774997 3.589401 3.253942 2.536107 1.018563 4.741968 5.438864 3.911013 4.463305 2.135624 6.129428 5.642650 6.302871 4.923142 5.961828 2.258721 5.705272 7.191456 6.121768 1.756058 0.000000 C6H10N2O4 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 0 164.07519999999994 AuxInfo=1/0/N:8,12,7,9,10,11,6,5,2,3,4,1/CRV:4.3,5.3,6.3,9.1,10.1,11.1/rA:22OO1O1O1NNCCC3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s2s5s7;s1s3s7;s4s5s6;s1;s7;s8;s8;s8;s5;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5543264 0.5155920 0.4298674 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= 4278 NPrTT= 22018 LenC2= 3971 LenP2D= 13670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.42D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -643.929310027704 -643.160876646364 0.768433381339 -643.716086537129 -0.555209890765 -644.124732558741 -0.408646021611 -644.254512200944 -0.129779642204 -644.294354966037 -0.039842765092 -644.302362040416 -0.008007074379 -644.302849719545 -0.000487679130 -644.302933341756 -0.000083622211 -644.302952032586 -0.000018690830 -644.302953669014 -0.000001636428 -644.302920747743 0.000032921272 -644.302920779845 -0.000000032102 -644.302920830430 -0.000000050586 -644.302920863780 -0.000000033350 -644.302920880245 -0.000000016464 -644.302920880491 -0.000000000246 -644.302920880515 -0.000000000025 -644.302920880520 -0.000000000005 -644.302920881 19 6.414596873471e+02 -2.948570414412e+03 9.433462413235e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121553. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.27D-15 1.45D-09 XBig12= 1.63D+02 6.49D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.27D-15 1.45D-09 XBig12= 9.56D+01 3.08D+00. 66 vectors produced by pass 2 Test12= 6.27D-15 1.45D-09 XBig12= 3.31D-01 5.98D-02. 66 vectors produced by pass 3 Test12= 6.27D-15 1.45D-09 XBig12= 1.51D-04 1.37D-03. 45 vectors produced by pass 4 Test12= 6.27D-15 1.45D-09 XBig12= 2.00D-08 1.40D-05. 7 vectors produced by pass 5 Test12= 6.27D-15 1.45D-09 XBig12= 1.11D-12 1.19D-07. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 316 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.325 0.642 98.921 1.092 -6.964 63.456 180.905 9.878 196.836 -0.262 -39.138 106.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT659.100S Fri Dec 1 19:43:39 2017 -18.83873 -18.79432 -18.74872 -18.73544 -14.04035 -14.02660 -10.06007 -10.03903 -10.02048 -9.97285 -9.94801 -9.91572 -1.04113 -0.97420 -0.96108 -0.95166 -0.86145 -0.82346 -0.75149 -0.68352 -0.63020 -0.59647 -0.54105 -0.52592 -0.51159 -0.48862 -0.47102 -0.45111 -0.44712 -0.41973 -0.41155 -0.40115 -0.38465 -0.37606 -0.35840 -0.35543 -0.35129 -0.33871 -0.32962 -0.32184 -0.28830 -0.26384 -0.24253 -0.23457 -0.22634 -0.20071 -0.07938 -0.05498 0.01409 0.01945 0.04385 0.07069 0.09429 0.09962 0.10335 0.11516 0.12632 0.13963 0.14588 0.15175 0.15971 0.16535 0.16908 0.17661 0.18461 0.21281 0.22080 0.23220 0.24615 0.25865 0.26467 0.27147 0.27234 0.30241 0.31496 0.31840 0.32449 0.33120 0.36151 0.37877 0.39519 0.40395 0.42196 0.44318 0.45088 0.46704 0.47571 0.49549 0.51608 0.52577 0.54308 0.56094 0.57537 0.63674 0.66630 0.70258 0.71276 0.72161 0.75206 0.77143 0.78623 0.79464 0.81283 0.82889 0.84890 0.88349 0.89767 0.91898 0.95267 0.96225 0.97677 1.00295 1.02294 1.03385 1.03839 1.06574 1.09193 1.09874 1.10587 1.18432 1.22438 1.25701 1.35285 1.40753 1.62229 1.65790 1.68943 1.70464 22.33912 22.38312 22.46556 22.48302 22.59571 22.63201 31.42924 31.47476 41.47296 41.50972 41.53897 41.55104 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 O O O O N N C C C C C C H H H H H H H H H H -0.246668 -0.189396 -0.289197 -0.223575 -0.443921 -0.650516 -0.334745 -0.673917 0.234498 0.272869 0.278954 -0.502983 0.285004 0.236270 0.229526 0.262260 0.353107 0.247041 0.243380 0.246504 0.346330 0.319175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N C C C C C C -0.246668 -0.189396 -0.289197 -0.223575 -0.090814 0.014989 -0.049741 0.054138 0.234498 0.272869 0.278954 0.233942 0.00000 -2.27887453e+00 -1.89189466e+00 8.21548759e-01 1.19325419e+02 6.41729592e-01 9.89212395e+01 1.09208709e+00 -6.96405746e+00 6.34564279e+01 -7.1748 0.0009 0.0012 0.0013 3.9187 8.8068 25.9428 38.6914 53.1222 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 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