Gaussian 09 GINC-KIMIK2070 CBGUSER 000225351 EM64L-G09RevD.01 10-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 184.17739999999992 0 1 AuxInfo=1/0/N:10,13,7,12,9,8,6,11,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3CC3C3CC3C3CHHHHHHHHHH/rB:;;;;s2s4;s2;s3s6;s2s3;s7;s1s5s8;s4s5;s1;s7;s7;s9;s10;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11773.inp" -scrdir="/scratch/" chk=000225351.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 000225351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 5 5 6 7 7 7 8 9 10 10 10 12 13 13 13 11 13 6 7 9 8 9 6 12 11 12 8 10 14 15 11 16 17 18 19 20 21 22 23 1.7462 1.796 1.3973 1.4773 1.4259 1.403 1.3415 1.3719 1.3546 1.3513 1.3813 1.4519 1.5245 1.1196 1.1141 1.4139 1.082 1.0965 1.0976 1.1 1.103 1.0997 1.0996 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 7 8 6 11 2 2 4 2 2 2 10 10 14 3 3 6 2 2 3 7 7 7 17 17 18 1 1 5 4 4 5 1 1 1 21 21 22 1 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 7 9 9 9 12 12 4 8 8 10 14 15 14 15 15 6 11 11 3 16 16 17 18 19 18 19 19 5 8 8 5 20 20 21 22 23 22 23 23 105.628 126.3967 106.1615 127.2535 106.1133 113.5916 119.2449 129.7163 105.9614 124.314 111.3062 108.2551 108.6295 110.2957 110.9932 107.2275 109.3216 134.5 116.1782 112.4274 121.8629 125.705 112.4692 110.8787 111.5309 107.5495 107.0897 107.053 113.2594 126.757 119.9836 126.6875 117.4662 115.8463 112.4976 112.5046 107.6136 106.745 108.6902 108.688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 7 7 9 9 6 6 6 9 9 9 6 6 7 7 9 9 8 8 12 12 6 6 12 12 11 11 2 2 4 4 2 2 2 14 14 14 15 15 15 3 3 6 6 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 13 13 13 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 9 9 6 6 12 12 11 11 12 12 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 5 8 21 22 23 4 8 4 8 10 14 15 10 14 15 3 16 3 16 6 11 2 16 2 8 5 20 1 8 4 20 3 11 3 11 17 18 19 17 18 19 17 18 19 1 5 1 5 179.974 -0.0597 60.3609 -60.2458 -179.9431 -4.6083 176.4261 -179.8965 1.1379 -98.9041 22.4742 138.5973 75.4073 -163.2144 -47.0912 -1.2502 179.4972 -176.4853 4.2622 -0.0262 -179.8524 0.7827 -179.9991 -178.9357 -0.1398 0.0444 -179.9355 179.835 -0.1339 0.0924 -179.9274 -0.7254 179.1365 -179.762 0.0998 -60.107 179.4296 60.2269 179.7129 59.2494 -59.9533 61.0187 -59.4448 -178.6475 -0.1016 179.8627 -179.9188 0.0455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4865 LenP2D= 16483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.81D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00422 0.00441 0.00860 0.01041 0.01656 0.01695 0.01754 0.01869 0.02091 0.02148 0.03802 0.04232 0.04637 0.05168 0.05396 0.05598 0.05730 0.09365 0.09706 0.10298 0.10451 0.12876 0.14756 0.15323 0.15673 0.16004 0.16022 0.16112 0.16271 0.18892 0.20678 0.22542 0.23219 0.23973 0.24774 0.25015 0.25460 0.26030 0.27994 0.30279 0.31944 0.32242 0.33218 0.33384 0.33541 0.33742 0.33782 0.33871 0.34067 0.34271 0.35488 0.36241 0.38168 0.40513 0.42669 0.45741 0.47668 0.48698 0.51281 0.52436 0.53444 0.55770 RFO step: Lambda=-5.42937462D-07. 1 2 3 0.00136907 0.00000108 0.00000000 0.00000142 0.00000123 0.00000123 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 3.42058 3.56585 2.63851 2.79077 2.64710 2.67001 2.54074 2.56886 2.58352 2.58513 2.58138 2.71769 2.91386 2.08614 2.08757 2.68882 2.05697 2.08644 2.08747 2.08407 2.06634 2.07351 2.07361 2.08145 1.82449 2.19155 1.85296 2.23774 1.82037 1.95136 2.08720 2.22146 1.84620 2.21550 1.96079 1.87347 1.87920 1.92107 1.93931 1.88717 1.91901 2.35101 2.01315 1.98620 2.12458 2.17237 1.94253 1.91652 1.92652 1.89047 1.89752 1.88908 1.97752 2.22773 2.07794 2.22121 2.03554 2.02643 1.92846 1.92869 1.82045 1.91233 1.93647 1.93613 -3.13980 0.00003 1.05543 -1.06400 3.13746 -0.04375 3.10505 3.14114 0.00676 -1.38428 0.72991 2.75803 1.70437 -2.46463 -0.43650 -0.00770 3.14120 -3.10446 0.04444 -0.00039 -3.13729 0.00498 3.13904 -3.13109 0.00182 -0.00270 3.14039 3.13923 -0.00077 0.00232 -3.14076 -0.00412 3.13378 -3.13853 -0.00063 -1.04984 3.14018 1.05884 -3.13649 1.05354 -1.02780 1.05674 -1.03642 -3.11776 -0.00302 3.13672 -3.13973 0.00002 -0.00007 -0.00004 -0.00021 0.00001 0.00000 -0.00012 -0.00003 -0.00005 -0.00004 0.00001 0.00001 0.00001 -0.00007 -0.00003 -0.00005 0.00001 0.00000 0.00005 0.00002 0.00002 -0.00002 0.00002 0.00003 0.00003 -0.00011 -0.00012 -0.00004 0.00016 -0.00010 0.00000 0.00004 -0.00006 0.00001 0.00005 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00005 -0.00002 -0.00004 0.00007 -0.00003 -0.00004 0.00000 0.00005 0.00000 -0.00001 -0.00001 -0.00004 0.00011 -0.00008 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00007 0.00001 0.00005 0.00000 0.00007 0.00004 -0.00009 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00002 -0.00050 0.00000 -0.00005 0.00011 0.00015 -0.00018 -0.00004 0.00000 -0.00004 0.00010 -0.00001 0.00008 0.00000 0.00006 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00018 0.00004 -0.00011 0.00005 -0.00023 -0.00006 0.00007 0.00005 -0.00011 0.00003 0.00001 0.00003 0.00007 0.00003 -0.00002 -0.00012 0.00025 -0.00029 0.00004 0.00019 -0.00013 -0.00006 0.00017 0.00005 -0.00017 -0.00002 -0.00002 -0.00001 0.00025 -0.00012 -0.00013 0.00004 -0.00005 0.00001 0.00008 0.00010 0.00004 -0.00011 -0.00002 -0.00007 -0.00065 -0.00001 -0.00005 -0.00003 -0.00001 -0.00097 -0.00070 -0.00056 -0.00029 -0.00092 -0.00086 -0.00095 -0.00142 -0.00136 -0.00145 0.00106 0.00015 0.00148 0.00057 0.00110 0.00054 -0.00133 -0.00039 0.00020 -0.00013 -0.00027 0.00082 0.00014 -0.00044 0.00058 -0.00051 -0.00050 -0.00006 -0.00023 0.00021 0.00008 -0.00003 0.00005 0.00001 -0.00011 -0.00002 0.00016 0.00004 0.00013 0.00000 0.00067 -0.00058 0.00009 -0.00003 -0.00031 -0.00035 -0.00007 -0.00013 -0.00013 -0.00001 -0.00011 -0.00005 0.00001 -0.00001 -0.00006 -0.00026 -0.00014 -0.00015 0.00015 0.00005 0.00013 0.00007 0.00011 -0.00006 0.00007 0.00008 0.00013 0.00000 -0.00045 -0.00004 0.00052 0.00001 0.00006 0.00014 -0.00026 0.00016 0.00010 0.00008 0.00019 -0.00009 -0.00019 -0.00004 0.00006 -0.00013 0.00021 -0.00009 0.00000 -0.00003 0.00004 -0.00006 0.00030 0.00008 0.00012 -0.00012 -0.00032 0.00011 -0.00004 -0.00008 -0.00014 0.00019 -0.00004 0.00010 0.00008 -0.00021 -0.00001 0.00001 0.00003 -0.00042 -0.00010 -0.00014 -0.00025 -0.00020 0.00038 0.00041 -0.00045 -0.00043 -0.00089 -0.00095 -0.00083 0.00010 0.00005 0.00016 0.00058 0.00059 -0.00025 -0.00024 0.00016 0.00054 -0.00046 -0.00046 -0.00068 -0.00071 0.00139 -0.00095 0.00048 0.00019 -0.00120 0.00113 0.00017 -0.00012 0.00020 -0.00009 0.00054 0.00024 0.00039 0.00038 0.00008 0.00023 0.00045 0.00015 0.00031 -0.00035 -0.00002 0.00004 0.00038 -0.00053 -0.00031 -0.00041 0.00004 0.00002 -0.00031 -0.00004 -0.00011 -0.00009 0.00011 -0.00003 0.00002 -0.00027 -0.00008 -0.00015 0.00016 0.00001 0.00015 0.00007 0.00008 -0.00006 0.00007 0.00008 0.00011 -0.00018 -0.00040 -0.00014 0.00057 -0.00021 0.00000 0.00021 -0.00020 0.00006 0.00014 0.00009 0.00022 -0.00003 -0.00016 -0.00006 -0.00007 0.00012 -0.00007 -0.00004 0.00019 -0.00016 -0.00003 0.00010 0.00034 -0.00009 0.00010 -0.00014 -0.00033 0.00037 -0.00016 -0.00021 -0.00010 0.00013 -0.00003 0.00018 0.00018 -0.00017 -0.00013 -0.00001 -0.00004 -0.00107 -0.00011 -0.00019 -0.00027 -0.00021 -0.00059 -0.00029 -0.00102 -0.00072 -0.00181 -0.00180 -0.00178 -0.00132 -0.00131 -0.00129 0.00164 0.00073 0.00123 0.00033 0.00126 0.00108 -0.00179 -0.00086 -0.00048 -0.00084 0.00112 -0.00014 0.00062 -0.00025 -0.00062 0.00062 -0.00032 -0.00018 -0.00002 0.00012 0.00062 0.00020 0.00045 0.00038 -0.00003 0.00021 0.00061 0.00019 0.00044 -0.00035 0.00066 -0.00054 0.00047 3.42005 3.56554 2.63810 2.79082 2.64711 2.66970 2.54070 2.56875 2.58343 2.58523 2.58136 2.71770 2.91359 2.08605 2.08742 2.68898 2.05698 2.08659 2.08754 2.08415 2.06629 2.07358 2.07369 2.08156 1.82431 2.19115 1.85281 2.23831 1.82016 1.95136 2.08742 2.22126 1.84626 2.21564 1.96088 1.87369 1.87917 1.92092 1.93925 1.88710 1.91913 2.35094 2.01311 1.98639 2.12443 2.17235 1.94263 1.91686 1.92643 1.89057 1.89738 1.88875 1.97789 2.22757 2.07773 2.22111 2.03567 2.02640 1.92864 1.92887 1.82028 1.91220 1.93646 1.93608 -3.14087 -0.00008 1.05524 -1.06427 3.13724 -0.04435 3.10476 3.14013 0.00604 -1.38609 0.72810 2.75625 1.70305 -2.46594 -0.43779 -0.00606 -3.14125 -3.10322 0.04477 0.00087 -3.13621 0.00319 3.13818 -3.13158 0.00097 -0.00158 3.14026 3.13985 -0.00102 0.00170 -3.14014 -0.00444 3.13360 -3.13856 -0.00052 -1.04923 3.14039 1.05929 -3.13610 1.05351 -1.02759 1.05735 -1.03622 -3.11732 -0.00338 3.13738 -3.14027 0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000046 0.005035 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.127663e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 5 5 6 7 7 7 8 9 10 10 10 12 13 13 13 11 13 6 7 9 8 9 6 12 11 12 8 10 14 15 11 16 17 18 19 20 21 22 23 1.8101 1.887 1.3962 1.4768 1.4008 1.4129 1.3445 1.3594 1.3671 1.368 1.366 1.4381 1.5419 1.1039 1.1047 1.4229 1.0885 1.1041 1.1046 1.1028 1.0935 1.0973 1.0973 1.1015 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 11 6 6 7 8 6 11 2 2 4 2 2 2 10 10 14 3 3 6 2 2 3 7 7 7 17 17 18 1 1 5 4 4 5 1 1 1 21 21 22 1 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 7 9 9 9 12 12 4 8 8 10 14 15 14 15 15 6 11 11 3 16 16 17 18 19 18 19 19 5 8 8 5 20 20 21 22 23 22 23 23 104.5357 125.5666 106.1667 128.2132 104.2998 111.8049 119.588 127.2802 105.7795 126.9389 112.3448 107.3417 107.6702 110.0694 111.1141 108.1267 109.9512 134.7032 115.3451 113.801 121.7296 124.4679 111.2987 109.8084 110.3814 108.316 108.7202 108.2364 113.3036 127.6394 119.057 127.266 116.6278 116.1061 110.4926 110.5057 104.3041 109.5685 110.9518 110.9319 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 13 13 11 11 11 7 7 9 9 6 6 6 9 9 9 6 6 7 7 9 9 8 8 12 12 6 6 12 12 11 11 2 2 4 4 2 2 2 14 14 14 15 15 15 3 3 6 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 11 11 13 13 13 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 9 9 6 6 12 12 11 11 12 12 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 5 8 21 22 23 4 8 4 8 10 14 15 10 14 15 3 16 3 16 6 11 2 16 2 8 5 20 1 8 4 20 3 11 3 11 17 18 19 17 18 19 17 18 19 1 5 1 -179.8975 0.0018 60.4719 -60.9628 179.7629 -2.5069 177.9063 179.9743 0.3875 -79.3132 41.8207 158.0236 97.6534 -141.2128 -25.0098 -0.441 -180.0224 -177.8723 2.5464 -0.0225 -179.7533 0.2854 179.8536 -179.3984 0.1041 -0.1544 179.9312 179.8649 -0.0439 0.133 -179.9523 -0.236 179.5523 -179.8247 -0.0364 -60.1516 179.9192 60.6671 -179.7075 60.3633 -58.8889 60.547 -59.3822 -178.6344 -0.1733 179.7209 -179.8933 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17739999999992 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22735 0.97768 1.00716 1.09195 0.79761 1.79495 1.79505 1.80701 0.21117 0.21057 0.20927 0.65961 0.66881 0.81306 0.44341 0.38955 0.79371 1.15925 0.83098 0.83187 0.71111 0.98105 0.99000 1.09913 0.08112 0.10918 0.37146 1.15979 0.83026 0.88659 0.77063 1.02010 0.99218 0.90165 0.05731 0.16120 0.28964 1.15973 0.83037 0.88574 0.72641 1.10374 0.93779 0.89387 0.18647 0.02110 0.27059 1.15972 0.83037 0.88429 0.73729 1.07488 0.98255 0.87941 0.13959 0.05768 0.24452 1.17431 0.81409 0.76649 0.27635 0.87095 0.86989 0.83693 0.08142 -0.01004 0.18882 1.17431 0.81432 0.73435 0.64152 0.73975 0.96939 0.92641 0.06044 0.18124 0.10903 1.17425 0.81396 0.75419 0.36170 0.91738 0.85297 0.85367 -0.12723 0.07075 0.21789 1.17443 0.81420 0.77931 0.43615 0.86452 0.87828 0.81899 0.11080 0.14025 0.20593 1.17421 0.81439 0.72806 0.67002 0.92107 0.93434 0.87155 0.19860 0.23027 0.12454 1.17434 0.81398 0.75326 0.64402 0.91008 0.88747 0.80216 0.07403 0.10201 0.21833 1.17448 0.81424 0.78180 0.48381 0.83208 0.93548 0.78237 0.20857 0.16205 0.20207 1.17417 0.81435 0.72477 0.81490 0.96445 0.83180 0.94944 0.22821 0.12989 0.25710 0.50235 0.24106 0.51004 0.26872 0.51432 0.21156 0.51363 0.25924 0.51091 0.25983 0.50973 0.24413 0.51059 0.24406 0.50440 0.21070 0.50446 0.21106 0.50755 0.23702 -4.2523 3.1925 -1.1310 5.4363 -76.8426 -85.8482 -84.5257 3.3918 -0.6438 -0.1583 5.5629 -3.4427 -2.1202 3.3918 -0.6438 -0.1583 -132.3274 70.5606 38.6108 -40.0793 64.6148 -3.8015 -32.1039 23.0474 13.6588 -2.5996 -2717.0531 -860.4516 -314.6504 159.9991 -44.6236 39.3451 114.4832 0.9196 137.5546 -652.7405 -529.9944 -196.9109 37.9290 7.1223 17.7831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17739999999992 AuxInfo=1/0/N:10,13,7,12,9,8,6,11,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3CC3C3CC3C3CHHHHHHHHHH/rB:;;;;s2s4;s2;s3s6;s2s3;s7;s1s5s8;s4s5;s1;s7;s7;s9;s10;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.166423 0.000000 3.548202 2.299996 0.000000 4.669508 2.469152 3.650017 0.000000 2.665898 4.081702 3.785987 2.448812 0.000000 4.165780 1.396240 2.334789 1.359380 2.704885 0.000000 6.598781 1.476813 3.724852 3.081350 5.207230 2.555224 0.000000 2.906314 2.260489 1.412908 2.503176 2.405544 1.438138 3.699215 0.000000 4.811448 1.400784 1.344502 3.563815 4.504800 2.236251 2.588923 2.177706 0.000000 7.241644 2.507997 4.548355 3.596111 5.738845 3.315064 1.541949 4.454871 3.499373 0.000000 1.810095 3.578296 2.617093 2.871091 1.367989 2.417575 4.935341 1.422862 3.590986 5.583445 0.000000 3.966590 3.609094 4.117321 1.367139 1.366009 2.257791 4.423112 2.734096 4.435752 4.877067 2.362782 0.000000 1.886965 5.219736 3.045989 5.593446 4.181450 4.667493 6.691641 3.229365 4.379838 7.401087 2.924311 5.286179 0.000000 6.849825 2.090823 4.337204 2.840253 5.146725 2.733199 1.103935 4.043552 3.357287 2.182782 5.109716 4.182085 7.164221 0.000000 7.206469 2.095643 4.014669 4.086106 6.082857 3.391422 1.104692 4.319056 2.719313 2.196623 5.653512 5.399846 7.050693 1.788252 0.000000 5.704091 2.179633 2.156160 4.558083 5.589381 3.273774 2.896659 3.235898 1.088500 3.741839 4.629059 5.504660 4.991089 3.786654 2.616625 0.000000 7.266404 2.792404 4.415951 4.242723 6.101128 3.705258 2.198501 4.570887 3.378751 1.104097 5.755492 5.430899 7.212166 3.107644 2.560785 3.437075 0.000000 8.310835 3.453141 5.577047 4.416801 6.693030 4.293431 2.179965 5.502028 4.447595 1.104639 6.621370 5.720306 8.478801 2.521313 2.531161 4.549743 1.790478 0.000000 6.914684 2.781827 4.709634 3.056814 5.168573 3.109995 2.185943 4.310323 3.906686 1.102845 5.222738 4.220604 7.324804 2.519629 3.108327 4.389498 1.793570 1.788566 0.000000 4.751053 4.535501 5.209884 2.098748 2.091932 3.255092 5.140184 3.826921 5.475033 5.469103 3.328528 1.093461 6.236300 4.739659 6.157478 6.527841 6.121440 6.192416 4.691345 0.000000 2.492850 4.908502 2.728036 5.539222 4.419897 4.516444 6.351998 3.138055 3.982040 7.251892 3.127162 5.391532 1.097254 6.788977 6.585987 4.508765 7.118545 8.285864 7.302880 6.383285 0.000000 2.493064 4.921099 2.738581 5.546789 4.424447 4.524610 6.352789 3.145221 3.993422 6.892487 3.131681 5.398127 1.097306 6.965280 6.698342 4.521700 6.565573 7.978774 6.844370 6.389724 1.792926 0.000000 2.408498 6.320472 4.126447 6.615796 4.989299 5.747167 7.791471 4.310522 5.448290 8.484225 3.844376 6.192089 1.101455 8.260203 8.131667 5.995056 8.262296 9.565951 8.390981 7.077947 1.811492 1.811318 0.000000 1.3898033 0.4752400 0.3683004 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4860 LenP2D= 16451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.82D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -926.933035152683 -926.940847950587 -0.007812797904 -927.090010112339 -0.149162161753 -927.081279688794 0.008730423545 -927.126064833255 -0.044785144461 -927.129910763371 -0.003845930116 -927.130218089686 -0.000307326315 -927.130253188943 -0.000035099258 -927.130257120966 -0.000003932023 -927.130246577853 0.000010543113 -927.130246490751 0.000000087103 -927.130246796461 -0.000000305710 -927.130246935819 -0.000000139358 -927.130246949441 -0.000000013622 -927.130246949933 -0.000000000492 -927.130246950058 -0.000000000125 -927.130246950096 -0.000000000038 -927.130246950092 0.000000000004 -927.130246950 18 9.238512800065e+02 -3.908174722725e+03 1.191636933962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67298500e+00 1.25604388e+00 -4.44984036e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.031413524 -0.020086123 0.004580625 0.005616651 0.003657923 -0.001571759 0.001156147 0.009128100 -0.004208933 -0.014515864 0.009883034 -0.002351913 -0.012496902 -0.019013144 0.008578473 0.015374041 -0.004593985 0.001847191 -0.001791837 -0.000895330 0.011742739 -0.023037057 0.000314139 0.001978523 -0.000356189 -0.020627060 0.009476561 -0.003991685 -0.004820058 -0.007111316 -0.013477057 0.003143765 0.000035786 0.013636851 0.000301415 -0.001626672 -0.006117776 0.032543306 -0.011781846 0.004786385 0.007029897 -0.005845322 0.002775786 -0.003896474 -0.002195284 -0.001654879 0.003579345 -0.000926861 0.001213558 0.005282045 -0.002076623 -0.004796904 0.000093151 0.001866620 0.002112996 -0.002621719 0.000664558 -0.000312679 0.006088041 -0.002290972 0.000259787 -0.000989258 0.000712155 0.000212091 -0.001220089 0.000032842 0.003991011 -0.002280920 0.000471430 0.032543306 0.009257817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -927.128832589039 -927.137679894175 -0.008847305136 -927.137665282847 0.000014611328 -927.137704981530 -0.000039698682 -927.137709676526 -0.000004694997 -927.137713134540 -0.000003458013 -927.137713110139 0.000000024401 -927.137713275615 -0.000000165476 -927.137713391863 -0.000000116248 -927.137713419470 -0.000000027608 -927.137713420273 -0.000000000803 -927.137713420343 -0.000000000070 -927.137713420377 -0.000000000035 -927.137713420369 0.000000000009 -927.137713420 14 9.236695703798e+02 -3.898901979929e+03 1.187121319140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.099614 -14.077902 -14.015306 -14.013270 -14.007252 -9.986565 -9.986165 -9.981533 -9.969013 -9.963746 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0.813697 0.821939 0.866970 0.874764 0.898016 0.920958 0.938702 0.955950 1.017613 1.031441 1.059182 1.079538 1.084631 1.093308 1.097657 1.108396 1.123756 1.170203 1.194877 1.249898 1.272914 1.382085 1.404151 1.467224 1.506366 5.117538 5.131103 5.218228 7.448408 22.353352 22.439518 22.486090 22.497242 22.544235 22.579230 22.604942 22.700111 31.463430 31.509273 31.517675 31.553344 191.703960 121.096034 22.044615 22.045994 22.046661 22.045931 15.955692 15.952906 15.955081 15.956219 15.959105 15.952064 15.956200 15.957052 18.392871 17.452653 17.461969 17.472498 1.787259 1.852017 1.993304 2.092112 1.933714 1.651510 1.799350 1.638821 1.580145 1.707902 1.715306 1.792775 1.437240 1.658718 1.428561 1.263129 1.383738 1.272226 1.459277 1.236961 1.177197 1.078153 1.222164 1.414891 1.261991 1.100340 1.389026 1.908836 1.984690 1.698973 1.463452 1.941100 1.952330 1.854031 1.783526 1.859501 1.936560 1.986869 2.473032 1.219489 1.606755 1.617818 1.389148 1.854269 1.551578 1.386500 1.199314 1.403949 1.160014 1.281767 1.480207 1.001657 1.356125 1.431126 1.326029 1.398785 1.100928 2.045069 1.594607 1.338141 1.457541 1.484830 1.520742 1.696959 1.650756 1.601973 1.414249 1.457461 1.696322 1.853995 1.591593 2.469969 1.335613 1.773875 2.350896 1.848010 2.331594 2.108457 2.443611 2.137673 3.064573 1.683936 2.848858 2.689006 2.393678 3.066989 2.133412 2.856532 2.502818 2.876029 2.269632 2.232703 2.253572 2.384767 2.183250 2.088820 2.236544 2.337809 2.522923 2.717966 2.593961 2.985082 2.678607 2.638471 3.066272 2.804495 2.429098 2.706868 2.822066 2.578874 2.593800 2.687514 2.647927 3.027258 2.783212 2.729308 2.774105 2.728355 2.765817 2.935521 3.982650 3.931836 3.844401 4.262820 13.839473 13.876981 13.883380 29.775515 57.407291 57.402297 57.398692 57.406351 57.393055 57.401579 57.382471 57.392228 80.073217 80.071489 80.069209 80.069326 495.266408 9.236695703798D+02 PT3206.800S 2017-12-10T03:31:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S N 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09961 -14.07790 -14.01531 -14.01327 -14.00725 -9.98656 -9.98617 -9.98153 -9.96901 -9.96375 -9.95377 -9.91641 -9.90662 -7.70055 -5.72381 -5.71806 -5.71045 -0.96751 -0.90684 -0.84939 -0.81887 -0.73724 -0.71555 -0.69846 -0.63159 -0.60955 -0.59783 -0.58482 -0.52477 -0.50302 -0.48517 -0.45184 -0.43278 -0.42314 -0.41610 -0.39569 -0.38970 -0.38511 -0.37395 -0.35442 -0.35318 -0.34437 -0.33138 -0.31153 -0.29283 -0.26729 -0.24895 -0.24690 -0.23663 -0.20631 -0.19942 -0.08102 -0.05062 -0.02002 0.00669 0.02671 0.07077 0.07843 0.08366 0.08934 0.09461 0.11721 0.12006 0.13575 0.14619 0.14867 0.15408 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0.02195 0.30142 1.23913 1.23996 -0.09498 -1.36633 -1.01846 -0.42009 -0.41338 1.66439 -0.71478 -0.22592 -0.12838 0.56857 0.36409 0.00071 -0.01238 0.03476 0.03852 -0.00467 -0.02181 -0.01883 -0.00322 -0.12800 -0.01177 0.00213 0.06604 0.00815 -0.03111 -0.00033 0.03681 0.00751 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22728 0.97859 1.00684 1.09402 0.82779 1.79300 1.79357 1.80789 0.21179 0.21122 0.20954 0.62907 0.64313 0.81845 0.45402 0.42370 0.84866 1.15922 0.83097 0.83273 0.70089 0.98542 0.99086 1.10644 0.08316 0.08694 0.37934 1.15983 0.83021 0.88943 0.78225 1.01800 0.98433 0.89846 0.06507 0.15042 0.29605 1.15976 0.83031 0.88834 0.73943 1.10518 0.93606 0.88676 0.19948 -0.00432 0.27886 1.15973 0.83037 0.88525 0.73505 1.06492 0.99641 0.87329 0.11443 0.06543 0.26106 1.17429 0.81405 0.76866 0.26528 0.87797 0.87447 0.83929 0.08431 -0.02975 0.19579 1.17431 0.81431 0.73710 0.63248 0.73764 0.96185 0.93745 0.06253 0.14733 0.13496 1.17426 0.81395 0.75414 0.37303 0.91431 0.85541 0.85067 -0.13153 0.05117 0.22294 1.17441 0.81419 0.77951 0.43035 0.86666 0.88885 0.81367 0.11977 0.13676 0.20714 1.17424 0.81440 0.72682 0.68057 0.91512 0.92302 0.87467 0.19585 0.21011 0.14253 1.17443 0.81401 0.74869 0.67960 0.88840 0.87864 0.78282 0.05896 0.10424 0.22645 1.17446 0.81423 0.78266 0.47748 0.83484 0.94684 0.77584 0.20838 0.16131 0.20480 1.17428 0.81434 0.72736 0.81559 0.95759 0.78456 0.95081 0.21393 0.13876 0.25723 0.50983 0.23878 0.51395 0.27144 0.51225 0.21798 0.50956 0.26942 0.50848 0.26727 0.50786 0.23625 0.51489 0.23614 0.50557 0.21076 0.50568 0.21147 0.50668 0.24747 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 S N N N N C C C C C C C C H H H H H H H H H H 0.280360 -0.155991 -0.074060 -0.019847 0.014077 0.135626 -0.339961 0.121656 -0.231315 -0.657320 -0.356230 -0.380826 -0.834444 0.251392 0.214616 0.269767 0.221018 0.224251 0.255892 0.248969 0.283670 0.282846 0.245854 0.00000 -1.61980215e+00 1.26002416e+00 -3.17838432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1171 3.2027 -0.8079 5.2783 -76.4818 -85.6721 -84.7347 3.1747 -0.6292 -0.3244 5.8144 -3.3759 -2.4385 3.1747 -0.6292 -0.3244 -120.9016 67.5219 47.4814 -41.6801 65.1508 1.9276 -31.3603 22.3158 16.7531 -2.6371 -2723.8081 -894.7033 -266.8027 129.6616 -21.8818 17.9068 85.9187 20.7432 103.0150 -662.8215 -532.7012 -201.2109 24.7402 13.3042 11.4945 0 -927.1377134 3.855E-9 6.864E-5 4.3228639,-2.5098778,-1.812986,2.3603479,-0.4678253,-0.2411512 C01[X(C8H10N4S1)] -1.6198022 1.2600242 -0.3178384 @ -0.000034494 0.000035039 -0.000029873 0.000027269 -0.000017626 -0.000138795 0.000040609 -0.000088322 -0.000189109 0.000016991 0.000073547 0.000055022 -0.000061415 0.000034093 -0.000005230 -0.000102285 0.000041750 -0.000022497 0.000015667 -0.000109468 0.000003438 -0.000072157 0.000207951 0.000027784 0.000131929 -0.000085373 0.000213184 0.000007916 0.000089932 0.000135919 0.000145327 -0.000007749 0.000098738 -0.000067381 -0.000074440 -0.000090141 -0.000052349 -0.000068479 0.000025119 -0.000022802 0.000001032 -0.000032866 0.000019093 -0.000047010 -0.000005118 0.000001868 0.000007318 0.000020243 0.000021088 0.000014330 -0.000045069 -0.000023443 -0.000045232 -0.000014540 -0.000009825 -0.000023868 0.000001239 0.000014866 0.000025266 0.000014028 -0.000010395 0.000022248 0.000006568 -0.000013354 0.000018381 -0.000023885 0.000027276 -0.000003318 -0.000004159 184.17739999999992 AuxInfo=1/0/N:10,13,7,12,9,8,6,11,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3CC3C3CC3C3CHHHHHHHHHH/rB:;;;;s2s4;s2;s3s6;s2s3;s7;s1s5s8;s4s5;s1;s7;s7;s9;s10;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000225351 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17739999999992 0 1 AuxInfo=1/0/N:10,13,7,12,9,8,6,11,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3CC3C3CC3C3CHHHHHHHHHH/rB:;;;;s2s4;s2;s3s6;s2s3;s7;s1s5s8;s4s5;s1;s7;s7;s9;s10;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12897.inp" -scrdir="/scratch/" chk=000225351-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 000225351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000263 0.000077 0.008019 0.002034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.711330e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.9733673028 158 364 158 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 184.17739999999992 AuxInfo=1/0/N:10,13,7,12,9,8,6,11,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3CC3C3CC3C3CHHHHHHHHHH/rB:;;;;s2s4;s2;s3s6;s2s3;s7;s1s5s8;s4s5;s1;s7;s7;s9;s10;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.166424 0.000000 3.548203 2.299996 0.000000 4.669508 2.469152 3.650016 0.000000 2.665898 4.081703 3.785987 2.448812 0.000000 4.165780 1.396240 2.334788 1.359379 2.704885 0.000000 6.598781 1.476812 3.724851 3.081350 5.207230 2.555223 0.000000 2.906315 2.260489 1.412907 2.503176 2.405545 1.438138 3.699215 0.000000 4.811449 1.400784 1.344502 3.563815 4.504801 2.236252 2.588922 2.177706 0.000000 7.241644 2.507997 4.548355 3.596110 5.738845 3.315064 1.541949 4.454871 3.499373 0.000000 1.810094 3.578297 2.617092 2.871091 1.367990 2.417576 4.935341 1.422863 3.590986 5.583445 0.000000 3.966590 3.609094 4.117321 1.367139 1.366009 2.257791 4.423112 2.734096 4.435753 4.877067 2.362783 0.000000 1.886966 5.219736 3.045990 5.593446 4.181451 4.667494 6.691640 3.229365 4.379838 7.401087 2.924311 5.286179 0.000000 6.849825 2.090822 4.337203 2.840253 5.146725 2.733199 1.103935 4.043551 3.357287 2.182781 5.109716 4.182085 7.164220 0.000000 7.206469 2.095642 4.014669 4.086105 6.082857 3.391422 1.104692 4.319055 2.719312 2.196623 5.653512 5.399846 7.050693 1.788251 0.000000 5.704091 2.179633 2.156159 4.558083 5.589381 3.273774 2.896658 3.235898 1.088499 3.741840 4.629058 5.504661 4.991088 3.786653 2.616625 0.000000 7.266404 2.792404 4.415950 4.242723 6.101128 3.705257 2.198501 4.570886 3.378751 1.104097 5.755492 5.430899 7.212165 3.107643 2.560785 3.437075 0.000000 8.310835 3.453141 5.577046 4.416800 6.693030 4.293431 2.179965 5.502027 4.447595 1.104639 6.621370 5.720306 8.478801 2.521313 2.531161 4.549743 1.790478 0.000000 6.914684 2.781827 4.709633 3.056814 5.168574 3.109995 2.185943 4.310323 3.906686 1.102844 5.222739 4.220604 7.324804 2.519628 3.108327 4.389498 1.793570 1.788565 0.000000 4.751054 4.535502 5.209884 2.098749 2.091932 3.255092 5.140185 3.826922 5.475033 5.469103 3.328529 1.093461 6.236301 4.739659 6.157478 6.527842 6.121440 6.192416 4.691345 0.000000 2.492850 4.908502 2.728036 5.539222 4.419897 4.516444 6.351997 3.138055 3.982040 7.251891 3.127161 5.391531 1.097254 6.788976 6.585987 4.508765 7.118544 8.285863 7.302879 6.383285 0.000000 2.493064 4.921099 2.738582 5.546789 4.424447 4.524610 6.352788 3.145220 3.993422 6.892486 3.131680 5.398127 1.097306 6.965280 6.698341 4.521700 6.565572 7.978773 6.844370 6.389724 1.792926 0.000000 2.408497 6.320473 4.126448 6.615795 4.989300 5.747168 7.791471 4.310522 5.448291 8.484226 3.844376 6.192089 1.101456 8.260202 8.131667 5.995056 8.262296 9.565951 8.390981 7.077948 1.811492 1.811319 0.000000 C8H10N4S 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 0 184.17739999999992 AuxInfo=1/0/N:10,13,7,12,9,8,6,11,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3CC3C3CC3C3CHHHHHHHHHH/rB:;;;;s2s4;s2;s3s6;s2s3;s7;s1s5s8;s4s5;s1;s7;s7;s9;s10;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3898033 0.4752399 0.3683004 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= 5253 NPrTT= 26408 LenC2= 4860 LenP2D= 16451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.82D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -926.943055195883 -926.946343094480 -0.003287898597 -927.103360098833 -0.157017004353 -927.099270213960 0.004089884874 -927.134301155742 -0.035030941782 -927.137403602845 -0.003102447103 -927.137685601910 -0.000281999065 -927.137712712945 -0.000027111035 -927.137716166780 -0.000003453835 -927.137716235139 -0.000000068359 -927.137716167698 0.000000067442 -927.137716391773 -0.000000224075 -927.137716546028 -0.000000154256 -927.137716559670 -0.000000013642 -927.137716560158 -0.000000000487 -927.137716560298 -0.000000000140 -927.137716560277 0.000000000021 -927.137716560308 -0.000000000031 -927.137716560 18 9.236695629259e+02 -3.898901925606e+03 1.187121278817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 4.77D+02 1.73D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 2.11D+02 2.38D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 1.04D+00 1.72D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 7.42D-04 3.56D-03. 52 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.72D-07 1.10D-04. 11 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.67D-11 4.39D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 1.50D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 341 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.043 -3.372 144.087 6.230 0.490 67.001 369.847 -5.155 306.526 23.682 1.533 103.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT877S 2017-12-10T03:35:08.000+01:00 -88.09961 -14.07791 -14.01530 -14.01327 -14.00725 -9.98656 -9.98617 -9.98154 -9.96902 -9.96375 -9.95377 -9.91641 -9.90661 -7.70054 -5.72381 -5.71806 -5.71044 -0.96751 -0.90684 -0.84939 -0.81887 -0.73724 -0.71555 -0.69846 -0.63159 -0.60955 -0.59783 -0.58482 -0.52477 -0.50302 -0.48517 -0.45184 -0.43278 -0.42314 -0.41610 -0.39569 -0.38970 -0.38511 -0.37395 -0.35442 -0.35318 -0.34437 -0.33138 -0.31153 -0.29283 -0.26729 -0.24895 -0.24690 -0.23663 -0.20631 -0.19942 -0.08102 -0.05062 -0.02003 0.00670 0.02672 0.07077 0.07842 0.08365 0.08932 0.09461 0.11721 0.12006 0.13574 0.14619 0.14868 0.15408 0.16915 0.17095 0.17970 0.18317 0.19535 0.21374 0.21658 0.22621 0.24092 0.24710 0.25098 0.25784 0.26116 0.26689 0.27731 0.28527 0.29692 0.30422 0.31352 0.31659 0.33030 0.33859 0.35058 0.36471 0.38906 0.39578 0.40492 0.41694 0.42452 0.44579 0.45459 0.47442 0.49162 0.51022 0.54318 0.55361 0.56949 0.58397 0.59371 0.60148 0.61971 0.65160 0.66723 0.68264 0.69029 0.70307 0.70886 0.75445 0.79692 0.81370 0.82190 0.86697 0.87474 0.89801 0.92096 0.93871 0.95596 1.01761 1.03144 1.05919 1.07954 1.08462 1.09330 1.09763 1.10839 1.12373 1.17019 1.19487 1.24989 1.27289 1.38210 1.40414 1.46718 1.50637 5.11753 5.13112 5.21824 7.44841 22.35335 22.43951 22.48609 22.49724 22.54424 22.57923 22.60494 22.70011 31.46343 31.50927 31.51768 31.55334 191.70397 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 S N N N N C C C C C C C C H H H H H H H H H H 0.280357 -0.155994 -0.074095 -0.019712 0.014136 0.135472 -0.339923 0.121859 -0.231380 -0.657329 -0.356264 -0.380950 -0.834420 0.251380 0.214610 0.269796 0.221025 0.224250 0.255881 0.248976 0.283654 0.282833 0.245839 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N N N N C C C C C C C C 0.280357 -0.155994 -0.074095 -0.019712 0.014136 0.135472 0.126067 0.121859 0.038416 0.043827 -0.356264 -0.131974 -0.022095 0.00000 -1.61321853e+00 -1.30562482e+00 -6.92720176e-02 1.86043135e+02 -3.37233884e+00 1.44086615e+02 6.23024872e+00 4.89985900e-01 6.70010083e+01 -4.8386 -0.0014 -0.0009 0.0005 2.1093 10.9762 41.7733 48.6653 68.0505 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 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