Gaussian 09 GINC-KIMIK2077 CBGUSER 000191911 EM64L-G09RevD.01 19-Oct-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 156.10109999999997 0 1 AuxInfo=1/0/N:6,7,11,9,12,8,10,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.2,12.1/rA:24O1NNN2NCCC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s2s6;s3s6;s4s8;s1s2;s5s10;s3s4;s6;s6;s7;s7;s2;s3;s9;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4806.inp" -scrdir="/scratch/" chk=000191911.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 000191911 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 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 9 10 11 11 12 10 7 10 17 8 12 18 9 12 11 23 24 7 8 13 14 15 16 9 19 11 20 21 22 1.2211 1.48 1.3936 1.0153 1.4073 1.4116 1.0024 1.3963 1.3493 1.4797 1.0195 1.0193 1.542 1.4814 1.1115 1.1139 1.1129 1.1183 1.3995 1.075 1.5311 1.1156 1.1146 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 7 10 8 8 12 9 11 11 23 7 7 7 8 8 13 2 2 2 6 6 15 3 3 6 4 4 8 1 1 2 5 5 5 10 10 20 3 3 4 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 10 17 17 12 18 18 12 23 24 24 8 13 14 13 14 14 6 15 16 15 16 16 6 9 9 8 19 19 2 11 11 10 20 21 20 21 21 4 22 22 120.7341 116.0324 122.0298 106.9175 125.8183 127.252 106.6378 110.1194 110.0865 106.0432 112.0834 109.3196 108.9456 111.7285 109.4865 105.0061 112.1031 108.4046 109.028 110.4136 109.2479 107.5258 123.1511 105.9273 130.9168 110.1451 121.1402 128.713 121.5682 122.6141 115.7907 113.0241 108.5955 108.3856 110.3276 110.3373 105.8957 110.3713 123.4358 126.1929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 10 10 10 17 17 17 7 7 17 17 12 12 18 18 8 8 18 18 12 12 9 9 23 23 23 24 24 24 8 8 8 13 13 13 14 14 14 7 7 13 13 14 14 3 3 6 6 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 12 12 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 6 15 16 6 15 16 1 11 1 11 6 9 6 9 4 22 4 22 8 19 3 22 10 20 21 10 20 21 2 15 16 2 15 16 2 15 16 3 9 3 9 3 9 4 19 4 19 5 20 21 5 20 21 -93.4435 144.4233 27.6497 74.2696 -47.8636 -164.6373 -4.1672 177.676 -171.1318 10.7114 -179.5014 -0.2201 1.7009 -179.0178 0.3391 -179.5902 179.1143 -0.815 0.1696 -179.3983 -0.3123 179.6147 55.2842 178.0515 -67.3444 -61.2893 61.478 176.0821 -59.2997 61.681 179.7341 65.1441 -173.8753 -55.8222 179.3758 -59.6435 58.4096 117.8388 -61.2465 -5.2561 175.6586 -121.1484 59.7663 0.0368 179.5629 179.2405 -1.2335 -1.2817 -123.0801 120.2527 176.8538 55.0554 -61.6117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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= 4656 NPrTT= 23724 LenC2= 4331 LenP2D= 14958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.21D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00277 0.00524 0.00624 0.00937 0.01216 0.01363 0.01713 0.01879 0.01946 0.02397 0.03022 0.03421 0.04219 0.04770 0.04857 0.05344 0.05564 0.05922 0.06447 0.07989 0.09799 0.10010 0.10488 0.13245 0.13519 0.14187 0.15417 0.15533 0.15943 0.16006 0.16054 0.16424 0.20171 0.21881 0.22096 0.22830 0.23657 0.25152 0.26161 0.27634 0.28034 0.29418 0.31920 0.31992 0.32084 0.32272 0.32329 0.32646 0.32964 0.35722 0.36319 0.36862 0.38935 0.41080 0.42871 0.44362 0.44440 0.44955 0.45287 0.45837 0.47251 0.52648 0.54733 0.68646 1.28972 RFO step: Lambda=-8.24198324D-07. 1 2 3 0.00183785 0.00000334 0.00000000 0.00000200 0.00000115 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.41400 2.79707 2.59758 1.93157 2.65271 2.62445 1.93663 2.65793 2.55095 2.76880 1.94043 1.93929 2.94358 2.84097 2.08428 2.08983 2.08763 2.09502 2.64757 2.05665 2.93889 2.09163 2.09471 2.05473 2.20030 2.03706 2.04572 1.88555 2.14946 2.24768 1.83427 1.95469 1.97322 1.92045 2.01102 1.89340 1.85883 1.91286 1.90756 1.87511 2.02009 1.85677 1.90971 1.90660 1.88509 1.88133 2.12464 1.82661 2.33177 1.93698 2.10858 2.23754 2.15433 2.11167 2.01633 1.99667 1.90584 1.89847 1.92826 1.87019 1.85892 1.94137 2.15485 2.18694 -0.80231 -2.92359 1.33168 2.35521 0.23393 -1.79399 0.03999 3.13777 -3.11760 -0.01983 3.12869 0.00438 -0.04391 3.11496 -0.00257 -3.13676 -3.11086 0.03814 0.00331 -3.12511 -0.00041 3.13361 0.95913 3.13010 -1.13098 -1.22241 0.94856 2.97067 -0.83043 1.26396 -2.97743 1.32083 -2.86797 -0.82618 -2.94867 -0.85429 1.18751 1.59023 -1.57445 -0.55067 2.56784 -2.60132 0.51719 -0.00479 3.12240 -3.12609 0.00110 -0.48470 -2.64369 1.62116 2.69955 0.54055 -1.47778 -0.00005 0.00020 0.00023 0.00006 -0.00006 -0.00002 0.00008 -0.00003 -0.00009 0.00005 0.00005 0.00006 0.00001 -0.00001 -0.00008 0.00003 -0.00006 0.00004 0.00004 0.00006 0.00008 -0.00006 0.00003 0.00004 0.00025 -0.00011 -0.00013 -0.00001 -0.00001 0.00001 -0.00002 0.00006 0.00000 0.00000 -0.00005 0.00000 -0.00002 0.00003 0.00004 0.00001 0.00018 -0.00007 -0.00002 -0.00008 -0.00003 0.00001 -0.00012 -0.00002 0.00014 0.00000 -0.00001 0.00000 0.00019 0.00001 -0.00019 0.00003 0.00001 0.00001 -0.00006 0.00001 -0.00001 0.00004 -0.00005 0.00000 -0.00005 -0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00006 0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00004 0.00000 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00000 0.00003 0.00002 0.00005 -0.00003 0.00000 -0.00003 -0.00002 -0.00006 -0.00005 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00003 -0.00006 0.00048 -0.00008 -0.00004 -0.00012 0.00014 0.00006 -0.00002 -0.00005 0.00021 0.00005 0.00003 0.00032 -0.00006 -0.00006 -0.00017 0.00005 -0.00009 0.00001 0.00001 -0.00018 -0.00002 -0.00002 0.00000 0.00082 -0.00009 -0.00073 -0.00018 0.00012 0.00005 -0.00012 -0.00023 -0.00001 0.00002 0.00003 -0.00027 0.00029 -0.00063 0.00025 0.00040 0.00027 -0.00017 0.00006 0.00005 -0.00010 -0.00014 -0.00051 0.00011 0.00042 0.00002 0.00006 -0.00007 0.00037 -0.00021 -0.00017 0.00003 -0.00006 -0.00015 0.00033 -0.00012 -0.00005 0.00016 -0.00018 0.00003 0.00106 0.00094 0.00117 -0.00081 -0.00093 -0.00070 -0.00021 -0.00039 0.00167 0.00149 0.00126 0.00048 0.00103 0.00026 -0.00014 -0.00058 0.00010 -0.00034 0.00059 0.00034 -0.00027 0.00019 -0.00043 -0.00002 -0.00019 -0.00026 0.00015 -0.00002 -0.00066 -0.00065 -0.00085 -0.00169 -0.00168 -0.00187 -0.00121 -0.00120 -0.00139 -0.00048 0.00055 0.00036 0.00138 0.00010 0.00112 -0.00067 -0.00039 -0.00156 -0.00128 -0.00054 -0.00075 -0.00079 -0.00038 -0.00059 -0.00064 0.00019 -0.00017 0.00023 0.00014 0.00000 -0.00018 0.00003 0.00004 -0.00008 -0.00011 -0.00002 0.00000 -0.00015 0.00006 -0.00015 0.00013 -0.00014 0.00008 0.00005 0.00008 0.00028 -0.00011 0.00008 0.00007 0.00046 -0.00021 -0.00026 0.00012 0.00002 -0.00018 0.00004 0.00038 0.00010 0.00033 -0.00062 0.00004 -0.00037 0.00048 0.00029 0.00020 0.00028 -0.00029 -0.00013 -0.00024 0.00032 0.00004 -0.00025 -0.00009 0.00038 -0.00004 -0.00002 0.00005 0.00037 0.00003 -0.00038 0.00001 -0.00007 0.00019 -0.00042 0.00017 0.00015 -0.00003 -0.00010 0.00013 0.00156 0.00191 0.00208 0.00222 0.00257 0.00275 -0.00078 -0.00020 -0.00145 -0.00086 0.00195 -0.00055 0.00037 -0.00213 0.00053 0.00018 0.00222 0.00187 -0.00011 0.00057 -0.00026 0.00010 -0.00074 -0.00134 -0.00110 -0.00156 -0.00216 -0.00192 -0.00159 -0.00196 -0.00187 -0.00137 -0.00174 -0.00165 -0.00130 -0.00167 -0.00158 -0.00081 0.00252 -0.00079 0.00254 -0.00149 0.00185 0.00041 -0.00033 -0.00252 -0.00326 -0.00045 -0.00003 -0.00009 -0.00103 -0.00061 -0.00066 0.00013 0.00031 0.00015 0.00010 -0.00012 -0.00004 0.00009 0.00002 -0.00013 0.00009 0.00004 0.00003 0.00017 -0.00001 -0.00021 -0.00004 -0.00009 -0.00002 0.00006 0.00009 0.00010 -0.00013 0.00006 0.00007 0.00129 -0.00030 -0.00098 -0.00006 0.00014 -0.00014 -0.00008 0.00015 0.00009 0.00034 -0.00060 -0.00023 -0.00008 -0.00015 0.00054 0.00060 0.00055 -0.00046 -0.00007 -0.00019 0.00022 -0.00010 -0.00076 0.00002 0.00080 -0.00002 0.00003 -0.00002 0.00074 -0.00018 -0.00055 0.00005 -0.00013 0.00004 -0.00009 0.00005 0.00010 0.00013 -0.00029 0.00016 0.00262 0.00285 0.00325 0.00142 0.00165 0.00205 -0.00100 -0.00059 0.00022 0.00063 0.00320 -0.00007 0.00140 -0.00187 0.00039 -0.00041 0.00232 0.00152 0.00049 0.00091 -0.00053 0.00028 -0.00117 -0.00136 -0.00129 -0.00182 -0.00201 -0.00194 -0.00225 -0.00262 -0.00272 -0.00306 -0.00342 -0.00352 -0.00251 -0.00287 -0.00297 -0.00129 0.00307 -0.00043 0.00393 -0.00139 0.00297 -0.00026 -0.00072 -0.00408 -0.00454 -0.00099 -0.00078 -0.00088 -0.00141 -0.00120 -0.00130 2.41413 2.79738 2.59773 1.93167 2.65259 2.62441 1.93672 2.65796 2.55082 2.76889 1.94047 1.93933 2.94376 2.84097 2.08407 2.08979 2.08754 2.09500 2.64763 2.05674 2.93899 2.09151 2.09478 2.05479 2.20159 2.03676 2.04475 1.88549 2.14960 2.24754 1.83419 1.95483 1.97331 1.92080 2.01042 1.89317 1.85875 1.91270 1.90810 1.87571 2.02063 1.85632 1.90964 1.90641 1.88531 1.88123 2.12388 1.82663 2.33257 1.93696 2.10861 2.23752 2.15507 2.11150 2.01579 1.99672 1.90571 1.89851 1.92817 1.87025 1.85902 1.94150 2.15457 2.18710 -0.79969 -2.92074 1.33493 2.35663 0.23558 -1.79194 0.03900 3.13718 -3.11738 -0.01920 3.13190 0.00431 -0.04251 3.11309 -0.00219 -3.13716 -3.10854 0.03967 0.00379 -3.12419 -0.00094 3.13389 0.95796 3.12874 -1.13227 -1.22423 0.94655 2.96872 -0.83268 1.26134 -2.98015 1.31777 -2.87139 -0.82970 -2.95118 -0.85716 1.18453 1.58894 -1.57138 -0.55110 2.57176 -2.60271 0.52016 -0.00505 3.12168 -3.13017 -0.00344 -0.48569 -2.64447 1.62028 2.69814 0.53935 -1.47908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000063 0.006026 0.001839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.454487e-06 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 9 10 11 11 12 10 7 10 17 8 12 18 9 12 11 23 24 7 8 13 14 15 16 9 19 11 20 21 22 1.2774 1.4801 1.3746 1.0221 1.4038 1.3888 1.0248 1.4065 1.3499 1.4652 1.0268 1.0262 1.5577 1.5034 1.103 1.1059 1.1047 1.1086 1.401 1.0883 1.5552 1.1068 1.1085 1.0873 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 7 10 8 8 12 9 11 11 23 7 7 7 8 8 13 2 2 2 6 6 15 3 3 6 4 4 8 1 1 2 5 5 5 10 10 20 3 3 4 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 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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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 10 10 10 17 17 17 7 7 17 17 12 12 18 18 8 8 18 18 12 12 9 9 23 23 23 24 24 24 8 8 8 13 13 13 14 14 14 7 7 13 13 14 14 3 3 6 6 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 7 7 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 12 12 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 6 15 16 6 15 16 1 11 1 11 6 9 6 9 4 22 4 22 8 19 3 22 10 20 21 10 20 21 2 15 16 2 15 16 2 15 16 3 9 3 9 3 9 4 19 4 19 5 20 21 5 20 -45.969 -167.5095 76.2994 134.9439 13.4034 -102.7878 2.2915 179.781 -178.6253 -1.1359 179.2609 0.251 -2.5159 178.4742 -0.1475 -179.723 -178.2392 2.1854 0.1895 -179.0553 -0.0233 179.5427 54.9541 179.3415 -64.8002 -70.0392 54.3483 170.2066 -47.58 72.4196 -170.5944 75.678 -164.3224 -47.3364 -168.9466 -48.9469 68.0391 91.1136 -90.2092 -31.5511 147.1262 -149.0447 29.6326 -0.2744 178.9003 -179.1115 0.0631 -27.771 -151.4725 92.8856 154.6729 30.9714 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.10109999999997 AuxInfo=1/0/N:6,7,11,9,12,8,10,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.2,12.1/rA:24O1NNN2NCCC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s2s6;s3s6;s4s8;s1s2;s5s10;s3s4;s6;s6;s7;s7;s2;s3;s9;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283583 0.000000 5.016472 3.653180 0.000000 6.558241 4.608589 2.266977 0.000000 2.788128 3.770809 6.228523 7.682382 0.000000 3.565477 2.507139 2.540701 3.746039 5.749685 0.000000 2.800064 1.480048 3.607647 4.459581 5.009160 1.541987 0.000000 4.569587 2.982649 1.407277 2.292249 6.239094 1.481424 2.507979 0.000000 5.650407 3.710478 2.240526 1.396339 7.166650 2.620884 3.251668 1.399503 0.000000 1.221094 1.393556 4.424846 5.760704 2.511204 3.371629 2.498134 4.035683 4.968052 0.000000 2.418843 2.478512 5.066477 6.309690 1.479714 4.654938 3.867069 4.984528 5.790004 1.531123 0.000000 6.226062 4.565139 1.411588 1.349291 7.163282 3.690433 4.603728 2.264757 2.202099 5.473695 5.912045 0.000000 3.177924 2.802809 2.668396 4.413304 5.358166 1.111545 2.178843 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13243 0.85928 0.96945 0.83266 1.19757 1.16864 1.04958 0.38842 0.34537 0.29826 1.15918 0.83117 0.82391 0.70591 1.01170 0.99722 1.09889 0.19452 0.20094 0.34234 1.15922 0.83106 0.83776 0.72579 1.05383 1.00765 1.04311 0.29782 0.18968 0.27160 1.15985 0.83034 0.89366 0.74493 1.00132 0.90154 0.99596 0.29326 0.02060 0.23176 1.15941 0.83103 0.84914 0.75354 0.92758 1.16271 0.96630 0.19951 0.47059 0.18426 1.17423 0.81421 0.72326 0.65014 0.88084 0.91318 0.89975 0.10798 0.19139 0.15082 1.17434 0.81429 0.73212 0.63470 0.89239 0.81912 0.91077 0.12881 0.10922 0.16010 1.17437 0.81417 0.75880 0.30186 0.90015 0.80500 0.86770 0.04103 -0.09421 0.03864 1.17431 0.81424 0.75430 0.51902 0.84074 0.88193 0.90502 0.16788 0.16947 0.21953 1.17454 0.81415 0.79552 0.22696 0.82326 0.88282 0.79253 0.11652 0.08428 0.10621 1.17429 0.81425 0.72829 0.65257 0.83754 0.89412 0.91588 0.14545 0.16146 0.20441 1.17439 0.81433 0.77477 0.42135 0.81407 0.93145 0.82726 0.16599 0.15209 0.16446 0.50871 0.26051 0.50619 0.25944 0.51222 0.26327 0.50277 0.24214 0.49696 0.18618 0.49873 0.19772 0.52062 0.20748 0.50648 0.25113 0.50799 0.26094 0.51460 0.22324 0.50691 0.21843 0.50710 0.21715 -0.1972 -0.1715 -1.4669 1.4900 -96.3248 -70.1222 -68.5791 -2.0087 10.1403 -6.9879 -17.9828 8.2198 9.7630 -2.0087 10.1403 -6.9879 34.7747 -12.7230 -11.9870 -43.3129 -23.3977 -23.7763 5.2192 4.6222 -7.6143 4.5350 -3156.8756 -623.7512 -259.2549 -178.8154 124.3440 -147.1794 -24.5091 49.1889 -24.8092 -665.6907 -526.6683 -140.2527 -81.4995 13.2464 8.8825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.10109999999997 AuxInfo=1/0/N:6,7,11,9,12,8,10,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.2,12.1/rA:24O1NNN2NCCC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s2s6;s3s6;s4s8;s1s2;s5s10;s3s4;s6;s6;s7;s7;s2;s3;s9;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335867 0.000000 2.972796 3.374543 0.000000 5.134508 4.797245 2.260282 0.000000 2.887251 3.726813 5.026856 6.862119 0.000000 3.009077 2.572924 2.539806 3.797494 5.617376 0.000000 2.953076 1.480144 3.452304 4.680985 5.041997 1.557678 0.000000 3.372419 3.041927 1.403754 2.313509 5.698891 1.503378 2.585027 0.000000 4.697405 4.046718 2.220064 1.406518 6.765174 2.669857 3.583782 1.401033 0.000000 1.277433 1.374581 3.201351 5.048818 2.539310 3.135763 2.544799 3.417098 4.580117 0.000000 2.469063 2.480039 4.147532 5.780468 1.465184 4.607936 3.906819 4.621750 5.587420 1.555195 0.000000 4.240052 4.428705 1.388802 1.349903 5.859478 3.693669 4.575166 2.259730 2.188489 4.316493 4.960511 0.000000 2.522280 2.947100 2.685424 4.385107 5.362863 1.102954 2.175369 2.142204 3.455824 3.080201 4.607304 3.995773 0.000000 4.053231 3.464163 3.383678 4.185335 6.688576 1.105888 2.151284 2.140530 2.883579 4.187767 5.663115 4.361299 1.780579 0.000000 3.980562 2.081775 4.010731 4.729283 5.807193 2.186526 1.104727 2.940478 3.541529 3.379769 4.535614 4.909650 3.072832 2.399708 0.000000 3.201888 2.123915 4.321029 5.705889 5.289467 2.173284 1.108637 3.499660 4.567051 2.973626 4.348399 5.543362 2.402891 2.510777 1.788290 0.000000 3.222032 1.022142 4.032805 5.119751 3.935353 3.384765 2.143795 3.680627 4.432096 2.054069 2.560457 4.878558 3.912638 4.164516 2.267719 2.770809 0.000000 2.194052 3.267704 1.024822 3.252567 4.286931 2.787266 3.550332 2.143443 3.205453 2.705276 3.634503 2.182203 2.570379 3.761790 4.325806 4.254308 4.037245 0.000000 5.550285 4.590848 3.286306 2.175078 7.639266 3.119612 3.905093 2.243508 1.088333 5.348943 6.386785 3.220289 4.038924 2.975198 3.584636 4.826722 4.866080 4.243922 0.000000 3.321245 2.614116 4.947062 6.366961 2.106741 5.077414 4.073916 5.202806 6.072547 2.201894 1.106844 5.716604 5.220903 6.050788 4.508623 4.449084 2.300902 4.565619 6.743740 0.000000 2.981402 2.922242 3.811128 5.181885 2.102594 4.804906 4.305893 4.462880 5.227803 2.159689 1.108475 4.343310 4.918086 5.869115 4.820091 4.962744 2.901423 3.432687 6.074118 1.775129 0.000000 4.693623 5.162429 2.185488 2.168161 5.934129 4.672311 5.499201 3.300993 3.246304 4.825053 5.215005 1.087314 4.839970 5.394970 5.890427 6.442868 5.575895 2.632699 4.237773 6.042771 4.465883 0.000000 2.665575 4.090645 4.706253 6.657946 1.026834 5.563233 5.266660 5.556255 6.659473 2.752268 2.080411 5.528821 5.166599 6.648793 6.130889 5.535451 4.489638 3.849198 7.610817 2.981602 2.454742 5.501793 0.000000 3.152956 3.968610 5.692979 7.617550 1.026230 5.900606 5.192243 6.221840 7.374818 2.877919 2.092294 6.655713 5.571844 6.917607 5.987333 5.227392 4.193481 4.921332 8.196201 2.410655 2.981895 6.812860 1.682119 0.000000 1.5202442 0.5843438 0.4847832 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 4656 NPrTT= 23724 LenC2= 4406 LenP2D= 15288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -567.202189941888 -567.139197620391 0.062992321497 -567.370602140038 -0.231404519647 -567.357762756363 0.012839383675 -567.422764938355 -0.065002181992 -567.440548241853 -0.017783303498 -567.441120878937 -0.000572637084 -567.441212302834 -0.000091423897 -567.441219958285 -0.000007655451 -567.441262393240 -0.000042434955 -567.441262388683 0.000000004557 -567.441262559694 -0.000000171011 -567.441262591684 -0.000000031990 -567.441262602836 -0.000000011152 -567.441262604379 -0.000000001543 -567.441262604401 -0.000000000022 -567.441262604409 -0.000000000008 -567.441262604404 0.000000000005 -567.441262604 18 5.650455874458e+02 -2.694830224241e+03 8.767237967224e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.75690844e-02 -6.74622434e-02 -5.77107559e-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 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.031056935 -0.037332715 -0.047926506 -0.001279869 -0.009841236 -0.007037427 -0.018864683 -0.005490301 0.025624766 -0.006838832 0.010625050 0.000071358 -0.007321726 0.001954865 0.006426374 0.003410522 -0.012647967 -0.012938308 0.009115183 -0.007199934 0.004919849 -0.004453982 0.006330065 -0.002280513 0.003806063 0.010685124 -0.010760016 -0.035265162 0.025689315 0.045650673 0.007110547 0.015276924 0.005165198 0.009379076 -0.013899393 -0.000437488 -0.000060974 0.000559112 0.003947200 0.002675456 0.001563442 0.002125042 0.000778737 0.002308187 -0.003971605 -0.003707098 0.008574920 0.004120540 0.000589072 0.005671679 0.004805576 0.007444647 0.005372904 -0.012605028 -0.001063863 -0.006940316 0.005666118 -0.001470997 -0.001065794 -0.005459711 0.001356301 -0.003995300 0.000727829 -0.002421309 0.005384022 -0.001033908 -0.001723716 0.003298524 -0.009694266 0.007749672 -0.004881176 0.004894253 0.047926506 0.013086608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -567.450022727873 -567.450189870276 -0.000167142403 -567.450187972256 0.000001898019 -567.450190890172 -0.000002917915 -567.450242680864 -0.000051790692 -567.450242892639 -0.000000211775 -567.450243032301 -0.000000139662 -567.450243207093 -0.000000174791 -567.450243241791 -0.000000034699 -567.450243242262 -0.000000000471 -567.450243242460 -0.000000000198 -567.450243242465 -0.000000000005 -567.450243242456 0.000000000009 -567.450243242 13 5.648069337904e+02 -2.735048527983e+03 8.971044940856e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 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 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 -18.749058 -14.048143 -14.040719 -13.983948 -13.975299 -10.012289 -9.956852 -9.946110 -9.941190 -9.933401 -9.917576 -9.903704 -0.959663 -0.922037 -0.862036 -0.812785 -0.787199 -0.724803 -0.671472 -0.635272 -0.592903 -0.548110 -0.541168 -0.525016 -0.486909 -0.470493 -0.462551 -0.428711 -0.425735 -0.407000 -0.392179 -0.381770 -0.377563 -0.362601 -0.356571 -0.351314 -0.346113 -0.332642 -0.318019 -0.239753 -0.237086 -0.222949 -0.201535 -0.193618 -0.189440 -0.042907 -0.008338 0.024445 0.031668 0.056212 0.079067 0.091000 0.101156 0.113231 0.122550 0.124235 0.136728 0.140406 0.146482 0.152678 0.161436 0.164916 0.171108 0.180589 0.190190 0.205097 0.219932 0.222675 0.241722 0.253676 0.263664 0.280742 0.284065 0.295656 0.302146 0.321382 0.332445 0.337107 0.346380 0.356041 0.368644 0.376033 0.393068 0.406805 0.428539 0.440221 0.450869 0.459647 0.468801 0.485498 0.492525 0.498471 0.521014 0.566738 0.573073 0.577803 0.598706 0.614596 0.629879 0.634664 0.663468 0.682499 0.715945 0.757308 0.790578 0.814402 0.826512 0.833128 0.851772 0.872831 0.912602 0.916393 0.944168 0.946694 0.979681 0.980872 0.993292 1.020229 1.069520 1.085669 1.111951 1.129750 1.140557 1.178212 1.207438 1.237412 1.339502 1.369044 1.387790 1.459367 1.482864 1.722058 22.375821 22.423019 22.479563 22.547088 22.584218 22.637909 22.673135 31.437586 31.459901 31.480804 31.523893 41.562552 29.117668 22.045843 22.044450 22.049844 22.048347 15.958094 15.959459 15.958012 15.955969 15.956742 15.957001 15.955086 2.427778 1.808704 2.115567 1.825076 2.074759 1.542016 1.675729 1.644189 1.581542 1.666139 1.619438 1.470874 1.331446 1.360168 1.218284 1.256542 1.425533 1.358386 1.418359 1.340783 1.464663 1.635260 1.424113 1.530642 1.561659 1.288538 1.465285 1.862900 1.720338 2.288712 1.918721 1.313495 1.761314 2.032713 1.782488 1.729511 1.282238 1.292817 1.360888 1.433561 1.147510 1.325921 1.364614 1.354262 1.418521 1.312932 1.159084 1.270251 1.333003 1.560857 1.355946 1.429741 1.582529 1.281738 1.629284 1.482303 1.436177 1.152996 1.559244 1.241174 1.995235 1.610640 1.661537 1.655300 1.904087 2.033995 1.378688 1.865525 2.596397 2.192968 1.892509 1.833585 1.664576 1.842405 2.021010 2.837314 2.533877 2.950854 3.246907 2.266950 2.206284 2.070732 2.186441 2.187436 2.315013 2.210869 2.097303 2.508868 2.261824 2.068151 2.559609 2.391440 2.682520 2.461552 2.684545 2.732892 2.809064 2.777695 2.911826 2.759266 2.925782 3.212541 2.883268 2.720710 2.892451 2.888047 2.831307 2.683539 2.752574 2.724722 2.836064 3.118173 2.689226 2.733339 3.374804 3.057563 3.306008 3.588500 3.882391 5.179393 57.410967 57.407723 57.399719 57.397683 57.387079 57.391729 57.387766 80.073226 80.074672 80.071293 80.072377 105.844217 5.648069337904D+02 PT3147.500S 2017-10-19T15:35:33.000+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 N N N N C C C C C C C H H H H H H H H H H H H -0.241654 -0.365781 -0.417534 -0.073214 -0.504078 -0.505802 -0.375867 0.392477 -0.446420 0.183206 -0.528263 -0.240160 0.230782 0.234378 0.224505 0.255092 0.316861 0.303551 0.271895 0.242385 0.231069 0.262160 0.274663 0.275751 0.00000 -10.01229 -9.95685 -9.94611 -9.94119 -9.93340 -9.91758 -9.90370 -0.95966 -0.92204 -0.86204 -0.81279 -0.78720 -0.72480 -0.67147 -0.63527 -0.59290 -0.54811 -0.54117 -0.52502 -0.48691 -0.47049 -0.46255 -0.42871 -0.42574 -0.40700 -0.39218 -0.38177 -0.37756 -0.36260 -0.35657 -0.35131 -0.34611 -0.33264 -0.31802 -0.23975 -0.23709 -0.22295 -0.20153 -0.19362 -0.18944 -0.04291 -0.00834 0.02444 0.03167 0.05621 0.07907 0.09100 0.10116 0.11323 0.12255 0.12424 0.13673 0.14041 0.14648 0.15268 0.16144 0.16492 0.17111 0.18059 0.19019 0.20510 0.21993 0.22267 0.24172 0.25368 0.26366 0.28074 0.28406 0.29566 0.30215 0.32138 0.33244 0.33711 0.34638 0.35604 0.36864 0.37603 0.39307 0.40681 0.42854 0.44022 0.45087 0.45965 0.46880 0.48550 0.49252 0.49847 0.52101 0.56674 0.57307 0.57780 0.59871 0.61460 0.62988 0.63466 0.66347 0.68250 0.71595 0.75731 0.79058 0.81440 0.82651 0.83313 0.85177 0.87283 0.91260 0.91639 0.94417 0.94669 0.97968 0.98087 0.99329 1.02023 1.06952 1.08567 1.11195 1.12975 1.14056 1.17821 1.20744 1.23741 1.33950 1.36904 1.38779 1.45937 1.48286 1.72206 22.37582 22.42302 22.47956 22.54709 22.58422 22.63791 22.67313 31.43759 31.45990 31.48080 31.52389 41.56255 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 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 -18.74906 -14.04814 -14.04072 -13.98395 -13.97530 -10.01229 -9.95685 -9.94611 -9.94119 -9.93340 -9.91758 -9.90370 -0.95966 -0.92204 -0.86204 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13249 0.85923 0.96534 0.87555 1.12803 1.22876 1.02908 0.41425 0.45215 0.23223 1.15918 0.83116 0.82529 0.70604 1.10348 1.02103 0.98176 0.38058 0.19615 0.14533 1.15922 0.83105 0.83806 0.73085 1.04287 0.98848 1.07706 0.26498 0.11524 0.36635 1.15988 0.83032 0.89514 0.75051 1.04510 0.92866 0.91692 0.28218 0.01743 0.25624 1.15933 0.83117 0.84029 0.73973 0.95704 1.11508 1.00045 0.21377 0.41174 0.24937 1.17423 0.81424 0.72172 0.66480 0.87715 0.89880 0.91305 0.13027 0.15908 0.17188 1.17436 0.81425 0.73667 0.60842 0.87176 0.81617 0.93040 0.11860 0.10700 0.16875 1.17437 0.81421 0.75688 0.30811 0.90234 0.81525 0.85274 -0.00472 -0.15186 0.12078 1.17434 0.81422 0.75316 0.53696 0.88125 0.86223 0.86817 0.18714 0.13877 0.25089 1.17462 0.81413 0.79565 0.25689 0.77429 0.83852 0.84834 0.13336 0.09075 0.04020 1.17429 0.81426 0.72906 0.65194 0.87194 0.89449 0.88004 0.16524 0.19858 0.13967 1.17437 0.81434 0.77411 0.41445 0.80907 0.92881 0.84460 0.15093 0.13417 0.19975 0.50822 0.23005 0.51024 0.26480 0.51528 0.26968 0.51229 0.24799 0.49657 0.19430 0.47887 0.17780 0.51623 0.22614 0.51299 0.26806 0.50939 0.23867 0.51234 0.23238 0.49840 0.21250 0.50225 0.22519 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 N N N N C C C C C C C H H H H H H H H H H H H -0.317121 -0.350000 -0.414151 -0.082372 -0.517968 -0.525224 -0.346389 0.411900 -0.467150 0.233254 -0.519532 -0.244599 0.261729 0.224967 0.215032 0.239718 0.309130 0.343334 0.257622 0.218946 0.251941 0.255277 0.289097 0.272560 0.00000 1.45177072e+00 -1.14910513e+00 4.54898086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6900 -2.9207 1.1562 4.8460 -88.3422 -67.4875 -69.8320 0.4350 5.5683 -6.9735 -13.1216 7.7331 5.3885 0.4350 5.5683 -6.9735 79.2089 -31.6770 21.4762 -21.0316 -52.1025 -7.4914 10.4019 -6.0773 -6.3154 0.2529 -2312.6320 -770.5244 -266.3294 -85.0847 -26.1458 -163.9007 -2.5001 14.3216 11.8510 -572.0039 -391.5123 -165.2709 -54.6934 -13.4807 -15.5480 0 -567.4502432 3.919E-9 6.561E-5 -9.7555865,5.7493537,4.0062327,0.3234411,4.1398727,-5.1845969 C01 [X(C7H12N4O1)] 1.4517707 -1.1491051 0.4548981 @ 0.000075860 0.000042022 0.000037895 -0.000031653 0.000021241 0.000139586 -0.000119492 -0.000060799 -0.000090749 0.000080022 0.000046967 -0.000001728 -0.000048992 -0.000026605 -0.000028355 0.000013918 0.000043430 -0.000059260 -0.000058347 -0.000049534 -0.000061627 -0.000102786 -0.000075127 -0.000063322 0.000047866 0.000149019 0.000049267 0.000036956 0.000017540 -0.000243097 0.000015319 0.000081453 0.000111298 -0.000050308 -0.000124564 0.000113418 0.000006076 -0.000004666 0.000091997 0.000005982 -0.000038410 0.000019474 -0.000001646 0.000053762 -0.000043699 -0.000011819 -0.000083061 0.000040916 0.000043880 -0.000003232 0.000051006 0.000102498 0.000013742 0.000001954 -0.000062939 -0.000039230 -0.000017717 -0.000037816 -0.000028484 -0.000058722 -0.000004741 0.000014470 0.000059651 0.000021199 0.000032803 -0.000035124 0.000008571 0.000039156 -0.000047331 0.000072389 -0.000021892 0.000034269 156.10109999999997 AuxInfo=1/0/N:6,7,11,9,12,8,10,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.2,12.1/rA:24O1NNN2NCCC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s2s6;s3s6;s4s8;s1s2;s5s10;s3s4;s6;s6;s7;s7;s2;s3;s9;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000191911 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.10109999999997 0 1 AuxInfo=1/0/N:6,7,11,9,12,8,10,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.2,12.1/rA:24O1NNN2NCCC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s2s6;s3s6;s4s8;s1s2;s5s10;s3s4;s6;s6;s7;s7;s2;s3;s9;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5875.inp" -scrdir="/scratch/" chk=000191911-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 000191911 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 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000343 0.000092 0.057494 0.019011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.849249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.6868428998 144 336 144 45 45 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 0 156.10109999999997 AuxInfo=1/0/N:6,7,11,9,12,8,10,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.2,12.1/rA:24O1NNN2NCCC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s2s6;s3s6;s4s8;s1s2;s5s10;s3s4;s6;s6;s7;s7;s2;s3;s9;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335867 0.000000 2.972796 3.374543 0.000000 5.134509 4.797245 2.260282 0.000000 2.887251 3.726813 5.026856 6.862120 0.000000 3.009076 2.572924 2.539805 3.797495 5.617376 0.000000 2.953077 1.480144 3.452303 4.680985 5.041997 1.557678 0.000000 3.372420 3.041928 1.403754 2.313509 5.698892 1.503378 2.585027 0.000000 4.697406 4.046718 2.220064 1.406518 6.765175 2.669858 3.583782 1.401033 0.000000 1.277433 1.374581 3.201351 5.048818 2.539310 3.135763 2.544799 3.417099 4.580117 0.000000 2.469063 2.480039 4.147532 5.780468 1.465184 4.607936 3.906819 4.621751 5.587420 1.555194 0.000000 4.240052 4.428705 1.388801 1.349904 5.859478 3.693669 4.575166 2.259730 2.188489 4.316493 4.960511 0.000000 2.522280 2.947099 2.685424 4.385107 5.362863 1.102953 2.175369 2.142204 3.455824 3.080201 4.607304 3.995773 0.000000 4.053231 3.464162 3.383677 4.185335 6.688576 1.105888 2.151284 2.140530 2.883578 4.187767 5.663115 4.361299 1.780579 0.000000 3.980562 2.081775 4.010731 4.729284 5.807193 2.186527 1.104727 2.940479 3.541529 3.379769 4.535614 4.909651 3.072832 2.399709 0.000000 3.201888 2.123914 4.321028 5.705889 5.289466 2.173284 1.108637 3.499660 4.567051 2.973626 4.348399 5.543362 2.402890 2.510777 1.788290 0.000000 3.222033 1.022143 4.032806 5.119752 3.935354 3.384766 2.143795 3.680628 4.432097 2.054070 2.560457 4.878558 3.912639 4.164516 2.267719 2.770808 0.000000 2.194051 3.267703 1.024822 3.252568 4.286931 2.787266 3.550332 2.143444 3.205454 2.705276 3.634503 2.182204 2.570379 3.761790 4.325806 4.254308 4.037246 0.000000 5.550285 4.590849 3.286306 2.175078 7.639266 3.119612 3.905093 2.243507 1.088333 5.348943 6.386786 3.220289 4.038923 2.975198 3.584636 4.826722 4.866080 4.243923 0.000000 3.321245 2.614117 4.947062 6.366961 2.106741 5.077414 4.073916 5.202806 6.072547 2.201895 1.106845 5.716604 5.220903 6.050789 4.508623 4.449084 2.300902 4.565619 6.743740 0.000000 2.981402 2.922243 3.811128 5.181885 2.102594 4.804906 4.305893 4.462881 5.227804 2.159688 1.108474 4.343311 4.918086 5.869115 4.820091 4.962743 2.901423 3.432687 6.074118 1.775129 0.000000 4.693623 5.162429 2.185488 2.168161 5.934129 4.672310 5.499201 3.300994 3.246305 4.825053 5.215005 1.087315 4.839970 5.394970 5.890427 6.442867 5.575895 2.632699 4.237773 6.042771 4.465883 0.000000 2.665575 4.090645 4.706253 6.657946 1.026834 5.563233 5.266660 5.556255 6.659473 2.752268 2.080410 5.528821 5.166599 6.648793 6.130889 5.535451 4.489638 3.849197 7.610817 2.981602 2.454741 5.501792 0.000000 3.152956 3.968610 5.692979 7.617550 1.026229 5.900606 5.192243 6.221841 7.374818 2.877919 2.092293 6.655713 5.571844 6.917607 5.987333 5.227392 4.193481 4.921332 8.196201 2.410655 2.981894 6.812859 1.682120 0.000000 C7H12N4O 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 0 156.10109999999997 AuxInfo=1/0/N:6,7,11,9,12,8,10,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.2,12.1/rA:24O1NNN2NCCC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s2s6;s3s6;s4s8;s1s2;s5s10;s3s4;s6;s6;s7;s7;s2;s3;s9;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5202444 0.5843437 0.4847831 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= 4656 NPrTT= 23724 LenC2= 4406 LenP2D= 15288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -567.216834868832 -567.281495669764 -0.064660800932 -567.345137709245 -0.063642039481 -566.939475951384 0.405661757860 -567.416044684164 -0.476568732779 -567.447670868980 -0.031626184817 -567.450124410982 -0.002453542002 -567.450264610290 -0.000140199307 -567.450276774046 -0.000012163756 -567.450279327463 -0.000002553417 -567.450251239862 0.000028087601 -567.450251442460 -0.000000202597 -567.450251403024 0.000000039435 -567.450251531048 -0.000000128023 -567.450251542854 -0.000000011806 -567.450251543147 -0.000000000293 -567.450251543176 -0.000000000029 -567.450251543178 -0.000000000002 -567.450251543 18 5.648068459633e+02 -2.735048720281e+03 8.971047798749e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. 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= 10440 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= 5.94D-15 1.33D-09 XBig12= 1.49D+02 7.19D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 4.53D+01 1.71D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 1.97D-01 6.27D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 1.38D-04 1.43D-03. 42 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 1.84D-08 1.78D-05. 3 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 2.02D-12 1.29D-07. 1 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 5.37D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 334 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.336 -3.432 108.965 9.935 -3.795 81.550 167.646 -6.599 190.695 34.767 -16.271 163.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT866.500S 2017-10-19T15:40:17.000+02:00 -18.74903 -14.04815 -14.04072 -13.98396 -13.97529 -10.01228 -9.95685 -9.94611 -9.94118 -9.93342 -9.91758 -9.90370 -0.95965 -0.92203 -0.86203 -0.81279 -0.78720 -0.72480 -0.67147 -0.63527 -0.59290 -0.54811 -0.54116 -0.52502 -0.48691 -0.47049 -0.46255 -0.42871 -0.42573 -0.40700 -0.39218 -0.38177 -0.37756 -0.36259 -0.35657 -0.35131 -0.34611 -0.33264 -0.31801 -0.23975 -0.23708 -0.22293 -0.20153 -0.19362 -0.18944 -0.04289 -0.00834 0.02445 0.03168 0.05624 0.07907 0.09100 0.10115 0.11324 0.12255 0.12423 0.13673 0.14041 0.14648 0.15268 0.16144 0.16492 0.17112 0.18059 0.19021 0.20509 0.21994 0.22269 0.24174 0.25369 0.26367 0.28079 0.28404 0.29568 0.30216 0.32140 0.33245 0.33714 0.34640 0.35606 0.36864 0.37602 0.39305 0.40673 0.42853 0.44024 0.45084 0.45962 0.46878 0.48550 0.49253 0.49848 0.52104 0.56671 0.57309 0.57779 0.59871 0.61461 0.62987 0.63469 0.66348 0.68250 0.71594 0.75734 0.79055 0.81440 0.82649 0.83313 0.85181 0.87282 0.91260 0.91640 0.94416 0.94669 0.97970 0.98088 0.99331 1.02025 1.06954 1.08567 1.11196 1.12977 1.14056 1.17823 1.20747 1.23744 1.33951 1.36907 1.38778 1.45937 1.48285 1.72209 22.37582 22.42302 22.47957 22.54709 22.58422 22.63791 22.67313 31.43758 31.45990 31.48080 31.52390 41.56259 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 N N N N C C C C C C C H H H H H H H H H H H H -0.317239 -0.350046 -0.413974 -0.082409 -0.518040 -0.525051 -0.346303 0.411378 -0.467015 0.233418 -0.519471 -0.244474 0.261733 0.224962 0.215003 0.239707 0.309129 0.343297 0.257646 0.218934 0.251925 0.255208 0.289112 0.272570 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N N C C C C C C C -0.317239 -0.040917 -0.070678 -0.082409 0.043642 -0.038356 0.108407 0.411378 -0.209369 0.233418 -0.048612 0.010733 0.00000 1.26738396e+00 1.39387491e+00 -2.92700621e-01 1.08336382e+02 -3.43214328e+00 1.08964689e+02 9.93460287e+00 -3.79450313e+00 8.15499495e+01 -13.3859 -6.6145 -0.0006 0.0002 0.0007 8.8601 32.2168 47.4103 72.0397 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 32.1207 47.3622 72.0291 99.1239 122.3761 135.4897 167.2213 219.5407 276.0265 300.5029 335.7464 387.7951 498.7299 538.7968 584.7326 621.5156 652.5976 669.8897 692.5747 745.4064 773.7534 781.4094 813.8827 839.0731 871.7570 891.8384 895.3482 930.5237 988.7829 1032.8184 1062.9931 1093.7574 1112.7350 1127.5049 1154.1734 1194.7869 1231.9745 1243.8953 1245.8308 1260.7464 1319.9080 1327.4227 1343.7776 1349.3254 1369.3222 1375.6496 1431.1937 1440.9263 1456.9200 1461.2009 1509.0765 1562.1622 1607.8386 1661.4807 2977.4897 2980.4657 3013.6807 3038.4595 3052.0673 3083.2275 3219.6815 3238.1139 3445.5947 3499.5165 3536.7117 3563.6054 5.5028 2.1842 5.3284 4.2671 4.4693 3.1921 2.6614 1.4375 3.6257 3.0075 2.2500 3.4960 3.4266 2.2087 1.4007 3.7875 3.6214 2.4479 2.0722 2.3569 1.3921 1.1556 1.4757 2.3876 3.2351 1.6307 5.1859 3.1391 3.3230 2.0461 3.5031 2.2558 1.8764 2.0971 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