Gaussian 09 GINC-KIMIK2030 CBGUSER 000149209 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.1178999999999 0 1 AuxInfo=1/0/N:8,9,10,11,15,14,12,13,5,6,3,4,7,1,2/E:(1,2,3,4)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,14.1,15.1/rA:24O1O1NNN2N2NCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;s1s2;s3;s3s8;s4;s4s10;s3s5;s4s6;s7s12s13;s5s6;s8;s8;s9;s9;s10;s10;s11;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10743.inp" -scrdir="/scratch/" chk=000149209.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000149209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 R25 R26 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 13 15 7 7 8 9 12 10 11 13 12 15 13 15 14 9 16 17 18 19 11 20 21 22 23 14 14 24 1.2536 1.2534 1.4685 1.4685 1.4176 1.4686 1.4685 1.4176 1.3492 1.3466 1.3493 1.3467 1.4226 1.4852 1.0804 1.0796 1.0798 1.0801 1.4852 1.0803 1.0795 1.0799 1.0802 1.38 1.38 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 8 9 10 11 12 13 1 1 2 3 3 9 9 16 3 3 8 8 18 4 4 11 11 20 4 4 10 10 22 3 3 5 4 4 6 7 7 12 5 5 6 3 3 4 4 5 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 12 13 13 15 15 2 14 14 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 5 14 14 6 14 14 12 13 13 6 24 24 120.802 120.7757 120.7982 120.7767 114.9544 114.9523 122.2416 118.8724 118.8859 112.6424 116.2956 118.5766 119.3817 116.9743 115.64 112.6604 119.3858 118.6587 117.2044 112.6354 116.3004 118.5732 119.3789 116.981 115.6407 112.6567 119.3876 118.6603 117.2011 117.551 118.6916 123.7574 117.5543 118.6919 123.7537 122.1907 122.1812 115.6281 126.9541 116.5261 116.5198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 12 8 8 9 9 13 13 13 13 10 10 11 11 15 15 12 12 15 15 13 13 1 1 2 2 16 16 17 17 20 20 21 21 3 3 5 5 4 4 6 6 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 8 8 9 9 12 12 12 12 10 10 11 11 13 13 13 13 12 12 15 15 13 13 15 15 14 14 14 14 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 16 17 18 19 5 14 5 14 20 21 22 23 6 14 6 14 3 14 6 24 4 14 5 24 12 13 12 13 18 19 18 19 22 23 22 23 7 13 7 13 7 12 7 12 138.7082 -0.2574 0.004 -138.5785 30.012 -149.9995 -42.1108 137.8777 138.7084 -0.2654 -0.006 -138.5797 29.9773 -149.9969 -42.1405 137.8852 179.9896 0.0017 -0.0063 179.9954 -179.9802 -0.0073 0.0089 -179.9927 -0.0008 179.9393 179.9789 -0.081 -154.8991 0.0196 -0.8137 154.105 -154.9047 0.0135 -0.8165 154.1017 -0.0446 -179.9884 179.9431 -0.0007 0.0324 179.9762 -179.9401 0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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= 5886 NPrTT= 30723 LenC2= 5453 LenP2D= 18836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.50D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00664 0.01541 0.01608 0.02043 0.02310 0.02352 0.02369 0.02392 0.02395 0.02522 0.02650 0.03633 0.03640 0.03678 0.03737 0.03816 0.04354 0.04956 0.05015 0.09100 0.10988 0.12138 0.12346 0.12395 0.12509 0.12980 0.15374 0.16000 0.16003 0.17462 0.17919 0.24150 0.24932 0.24992 0.25158 0.25272 0.26724 0.29969 0.30319 0.32216 0.32341 0.32658 0.34730 0.35346 0.35790 0.35955 0.35973 0.35984 0.35997 0.36028 0.36051 0.36089 0.36429 0.41521 0.42637 0.44307 0.47444 0.52023 0.53554 0.55649 0.58068 0.64584 0.78697 0.82187 0.83835 RFO step: Lambda=-6.16000356D-07. 1 2 3 0.00096362 0.00000174 0.00000000 0.00000332 0.00000321 0.00000321 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.45076 2.45077 2.79209 2.79794 2.60170 2.79212 2.79800 2.60172 2.61056 2.56253 2.61055 2.56252 2.74919 2.90246 2.06878 2.06971 2.06810 2.06583 2.90244 2.06878 2.06971 2.06810 2.06583 2.72791 2.72788 2.06937 2.21325 2.34854 2.21321 2.34848 2.03998 2.03997 2.13919 2.07203 2.07197 2.01507 2.03737 2.08615 2.07380 2.01394 2.04394 2.01699 2.06527 2.09898 2.00795 2.01508 2.03735 2.08616 2.07378 2.01394 2.04398 2.01703 2.06527 2.09891 2.00795 2.01048 2.16653 2.10047 2.01055 2.16651 2.10049 2.11384 2.11375 2.05560 2.22981 2.02670 2.02668 2.14194 -0.31000 0.13379 -2.31918 -0.47831 2.77788 -1.97821 1.27798 2.14202 -0.30992 0.13374 -2.31935 -0.47829 2.77717 -1.97807 1.27738 -3.04105 -0.00936 0.00439 -3.13643 -3.04174 -0.00934 0.00513 -3.13723 -0.52041 2.62139 2.62059 -0.52080 -2.62353 0.00539 0.01083 2.63975 -2.62346 0.00533 0.01088 2.63967 -0.11481 3.02658 -3.13621 0.00519 -0.11510 3.02669 -3.13728 0.00451 0.00004 0.00004 0.00000 -0.00008 0.00001 0.00000 -0.00009 0.00001 0.00006 0.00003 0.00007 0.00004 -0.00015 -0.00004 -0.00001 0.00002 0.00003 -0.00001 -0.00005 -0.00001 0.00002 0.00002 -0.00001 -0.00015 -0.00012 0.00001 -0.00004 -0.00004 -0.00005 -0.00004 0.00001 0.00002 0.00009 -0.00007 -0.00002 0.00007 -0.00007 0.00007 -0.00010 0.00003 -0.00007 0.00005 -0.00009 0.00007 0.00002 0.00007 -0.00006 0.00007 -0.00009 0.00002 -0.00007 0.00005 -0.00010 0.00007 0.00002 0.00013 -0.00009 -0.00004 0.00010 -0.00004 -0.00006 -0.00011 -0.00001 0.00013 -0.00006 0.00003 0.00003 0.00000 -0.00005 0.00002 0.00001 -0.00004 -0.00005 0.00003 0.00002 -0.00001 -0.00005 0.00001 0.00001 -0.00005 -0.00002 0.00002 0.00004 0.00001 0.00001 0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00009 0.00008 0.00039 0.00039 0.00023 0.00039 0.00040 0.00023 -0.00015 0.00009 -0.00015 0.00007 0.00014 -0.00015 -0.00004 0.00001 0.00005 -0.00004 -0.00017 -0.00004 0.00001 0.00005 -0.00004 -0.00055 -0.00050 -0.00001 -0.00135 -0.00167 -0.00134 -0.00165 0.00009 0.00010 0.00039 -0.00024 -0.00015 -0.00002 -0.00021 0.00046 -0.00051 0.00011 -0.00035 0.00007 -0.00053 0.00037 0.00021 -0.00001 -0.00020 0.00045 -0.00052 0.00011 -0.00032 0.00011 -0.00055 0.00034 0.00021 0.00084 -0.00057 -0.00030 0.00074 -0.00045 -0.00031 -0.00040 -0.00021 0.00061 -0.00018 0.00009 0.00009 0.00152 0.00164 -0.00151 -0.00151 -0.00101 -0.00080 0.00179 0.00200 0.00151 0.00160 -0.00147 -0.00155 -0.00069 -0.00043 0.00210 0.00236 0.00119 0.00097 -0.00023 -0.00105 0.00151 0.00125 -0.00090 -0.00008 -0.00441 -0.00453 -0.00391 -0.00403 -0.00034 -0.00017 -0.00016 0.00001 -0.00026 -0.00020 -0.00014 -0.00007 -0.00086 -0.00074 -0.00071 -0.00059 -0.00065 -0.00077 -0.00045 -0.00056 -0.00001 -0.00001 0.00001 -0.00033 -0.00003 -0.00002 -0.00039 -0.00004 0.00013 -0.00003 0.00014 -0.00001 -0.00026 -0.00009 -0.00003 0.00003 0.00003 -0.00002 -0.00005 -0.00003 0.00003 0.00003 -0.00002 0.00014 0.00009 0.00001 0.00026 0.00052 0.00026 0.00051 0.00004 0.00006 -0.00017 0.00011 0.00005 0.00046 -0.00033 0.00024 -0.00052 0.00017 -0.00015 0.00028 -0.00043 0.00032 -0.00001 0.00041 -0.00035 0.00025 -0.00048 0.00017 -0.00025 0.00016 -0.00037 0.00043 -0.00002 -0.00029 0.00032 0.00001 -0.00021 0.00016 -0.00001 0.00010 -0.00004 -0.00006 -0.00003 0.00000 0.00003 -0.00068 -0.00117 0.00076 0.00062 0.00064 0.00025 -0.00001 -0.00040 -0.00073 -0.00112 0.00069 0.00084 -0.00005 0.00067 -0.00075 -0.00003 -0.00024 0.00016 0.00001 -0.00001 0.00048 -0.00019 0.00001 0.00003 0.00297 0.00290 0.00298 0.00291 0.00045 0.00017 0.00025 -0.00003 0.00022 0.00030 0.00016 0.00024 -0.00001 0.00006 -0.00041 -0.00034 -0.00034 -0.00041 0.00042 0.00035 0.00008 0.00007 0.00041 0.00007 0.00021 0.00037 0.00002 0.00019 -0.00002 0.00006 0.00000 0.00006 -0.00011 -0.00025 -0.00007 0.00004 0.00008 -0.00006 -0.00023 -0.00007 0.00004 0.00008 -0.00006 -0.00041 -0.00041 0.00000 -0.00110 -0.00116 -0.00109 -0.00114 0.00013 0.00016 0.00023 -0.00013 -0.00010 0.00043 -0.00054 0.00070 -0.00103 0.00028 -0.00050 0.00035 -0.00096 0.00068 0.00020 0.00041 -0.00055 0.00071 -0.00099 0.00028 -0.00058 0.00027 -0.00092 0.00077 0.00020 0.00055 -0.00025 -0.00029 0.00052 -0.00029 -0.00033 -0.00029 -0.00025 0.00054 -0.00022 0.00009 0.00012 0.00083 0.00047 -0.00075 -0.00089 -0.00036 -0.00055 0.00178 0.00160 0.00078 0.00048 -0.00079 -0.00071 -0.00073 0.00025 0.00134 0.00232 0.00096 0.00113 -0.00022 -0.00106 0.00199 0.00106 -0.00089 -0.00005 -0.00143 -0.00162 -0.00093 -0.00113 0.00012 0.00000 0.00009 -0.00002 -0.00004 0.00011 0.00002 0.00017 -0.00087 -0.00068 -0.00111 -0.00093 -0.00099 -0.00118 -0.00002 -0.00021 2.45084 2.45084 2.79249 2.79801 2.60191 2.79249 2.79801 2.60191 2.61054 2.56258 2.61054 2.56259 2.74908 2.90220 2.06871 2.06975 2.06818 2.06577 2.90221 2.06871 2.06975 2.06818 2.06577 2.72749 2.72747 2.06937 2.21214 2.34738 2.21212 2.34734 2.04011 2.04013 2.13941 2.07190 2.07188 2.01550 2.03683 2.08684 2.07277 2.01422 2.04344 2.01733 2.06431 2.09966 2.00815 2.01549 2.03680 2.08686 2.07278 2.01422 2.04341 2.01729 2.06435 2.09968 2.00815 2.01104 2.16628 2.10018 2.01107 2.16622 2.10017 2.11355 2.11350 2.05614 2.22959 2.02680 2.02680 2.14277 -0.30952 0.13303 -2.32007 -0.47868 2.77734 -1.97643 1.27958 2.14279 -0.30944 0.13295 -2.32006 -0.47901 2.77742 -1.97673 1.27970 -3.04010 -0.00823 0.00418 -3.13750 -3.03974 -0.00828 0.00424 -3.13728 -0.52184 2.61977 2.61965 -0.52193 -2.62342 0.00540 0.01091 2.63973 -2.62350 0.00543 0.01090 2.63984 -0.11568 3.02590 -3.13732 0.00426 -0.11609 3.02551 -3.13730 0.00430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000053 0.002939 0.000964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.084637e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 13 15 7 7 8 9 12 10 11 13 12 15 13 15 14 9 16 17 18 19 11 20 21 22 23 14 14 24 1.2969 1.2969 1.4775 1.4806 1.3768 1.4775 1.4806 1.3768 1.3814 1.356 1.3814 1.356 1.4548 1.5359 1.0948 1.0952 1.0944 1.0932 1.5359 1.0948 1.0952 1.0944 1.0932 1.4435 1.4435 1.0951 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 A41 8 9 10 11 12 13 1 1 2 3 3 9 9 16 3 3 8 8 18 4 4 11 11 20 4 4 10 10 22 3 3 5 4 4 6 7 7 12 5 5 6 3 3 4 4 5 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 12 13 13 15 15 2 14 14 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 5 14 14 6 14 14 12 13 13 6 24 24 126.8096 134.5616 126.8076 134.558 116.8821 116.8816 122.5663 118.7184 118.7153 115.455 116.7326 119.5273 118.82 115.3904 117.1092 115.5648 118.3313 120.2626 115.047 115.4558 116.7316 119.5281 118.8188 115.3904 117.1115 115.5671 118.3313 120.2586 115.0472 115.1923 124.1329 120.348 115.196 124.1321 120.3493 121.1141 121.1088 117.7771 127.7584 116.1214 116.1201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 12 12 12 12 8 8 9 9 13 13 13 13 10 10 11 11 15 15 12 12 15 15 13 13 1 1 2 2 16 16 17 17 20 20 21 21 3 3 5 5 4 4 6 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 8 8 9 9 12 12 12 12 10 10 11 11 13 13 13 13 12 12 15 15 13 13 15 15 14 14 14 14 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 16 17 18 19 5 14 5 14 20 21 22 23 6 14 6 14 3 14 6 24 4 14 5 24 12 13 12 13 18 19 18 19 22 23 22 23 7 13 7 13 7 12 7 122.7242 -17.7614 7.6653 -132.8792 -27.4053 159.161 -113.3433 73.223 122.7285 -17.7569 7.6625 -132.8887 -27.4038 159.12 -113.3351 73.1886 -174.2394 -0.5365 0.2518 -179.7044 -174.2787 -0.5351 0.294 -179.7498 -29.8171 150.1947 150.1486 -29.8396 -150.3174 0.3091 0.6203 151.2468 -150.3133 0.3052 0.6235 151.242 -6.5781 173.4105 -179.6914 0.2972 -6.5948 173.4166 -179.7529 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.1178999999999 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-0.00002 -0.00005 -0.02205 -0.13492 -0.02676 -0.00001 -0.00001 0.00165 0.00006 -0.00907 0.00019 0.03688 0.10078 -0.00084 0.17848 -0.00018 0.00012 -0.12487 0.06868 -0.00006 -0.00268 -0.00006 0.00000 -0.01742 0.00009 0.35775 -0.00186 0.27730 -0.00051 -1.04092 0.88236 0.00075 -0.16306 0.00027 0.00033 -0.07146 -0.41788 0.00035 0.34309 -0.05128 -0.00002 0.01098 -0.00001 0.02360 0.02288 -0.00420 0.00000 0.00000 0.00023 0.00000 -0.00307 -0.00226 0.01818 0.00001 -0.00148 0.00000 0.00060 0.00000 0.00009 0.00011 0.00088 0.00102 0.00159 0.00000 0.00000 0.00017 0.00389 -0.00005 0.00027 0.00035 0.00044 0.00005 0.00050 -0.00873 -0.00614 0.00000 -0.00001 -0.02063 -0.00001 -0.00950 -0.02594 0.00001 0.00321 -0.00869 0.00000 0.00090 0.00000 0.00002 -0.04338 0.00003 0.00000 -0.01222 -0.00719 0.00000 0.12617 0.00166 0.00001 -0.00564 -0.00016 -0.01107 0.00001 0.06059 -0.00014 -0.17758 0.00285 -0.00037 0.01514 -0.00491 0.00001 0.00001 -0.11462 -0.00016 -0.00004 -0.01467 -0.00007 -0.00012 0.00875 0.00907 -0.00027 -0.00005 -0.06925 -0.32784 -0.00064 -0.02003 0.00085 -0.72516 0.00072 0.17403 -0.00371 -0.74470 0.00004 -0.17676 0.00110 0.00195 -0.34741 -0.34650 0.00005 -0.00102 0.38982 0.00016 0.31662 -1.45885 -0.00827 -1.46805 -0.00166 -0.59036 -2.24633 -0.01138 0.00269 0.79803 0.00129 0.15551 0.00167 0.34342 0.00034 1.11548 0.00176 0.28038 -0.00199 -0.48668 0.00009 0.00022 -0.25551 -0.00556 0.92851 -0.10063 -0.68715 -0.00084 -0.00059 -0.00037 -0.31634 -2.13823 -0.37370 -0.00111 -0.00054 0.37388 0.00129 0.28361 -0.00443 -0.36440 -1.41006 0.00026 0.66780 0.00037 -0.00128 1.07728 -0.09881 -0.00003 -0.09245 -0.00002 -0.00001 -0.13975 -0.00019 -0.90402 0.00464 -0.48481 0.00130 3.61541 -1.66863 -0.00098 0.57447 -0.00011 -0.00158 0.17390 1.08637 -0.00159 -1.51069 0.72583 -0.00015 -0.22787 0.00008 -0.14889 -0.00896 -0.00769 0.00000 0.00000 0.00371 -0.00001 0.08590 -0.03778 -0.10649 -0.00006 0.02413 0.00001 -0.00404 0.00000 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13272 0.85878 0.99215 0.91881 1.02197 1.26718 1.02045 0.20957 0.36667 0.35369 1.13272 0.85878 0.99214 0.91875 1.02211 1.26714 1.02048 0.20955 0.36657 0.35364 1.15952 0.83042 0.85731 0.80434 0.85346 1.20951 0.94056 -0.06509 0.37273 0.18059 1.15952 0.83042 0.85732 0.80439 0.85345 1.20944 0.94057 -0.06505 0.37272 0.18062 1.15975 0.83023 0.89152 0.73764 1.10471 0.98496 0.85596 0.15769 -0.00285 0.29244 1.15975 0.83023 0.89152 0.73771 1.10466 0.98493 0.85594 0.15769 -0.00277 0.29246 1.15950 0.83053 0.89487 0.58733 0.97178 1.00952 0.99661 0.02067 0.18561 0.30904 1.17424 0.81421 0.75541 0.59813 0.82214 0.96576 0.88618 0.12684 0.20055 0.08689 1.17426 0.81418 0.75697 0.60157 0.81991 0.96575 0.88263 0.13490 0.20140 0.08797 1.17424 0.81421 0.75543 0.59809 0.82213 0.96582 0.88617 0.12688 0.20060 0.08686 1.17426 0.81418 0.75696 0.60161 0.81985 0.96570 0.88269 0.13485 0.20139 0.08797 1.17440 0.81390 0.78544 0.27783 0.91248 0.89489 0.75762 -0.00036 0.06652 0.20490 1.17440 0.81390 0.78544 0.27792 0.91247 0.89487 0.75761 -0.00039 0.06653 0.20492 1.17413 0.81378 0.76004 0.29380 0.96325 0.83096 0.87656 -0.02008 0.00059 0.18452 1.17442 0.81411 0.79062 0.46957 0.86264 0.98782 0.72924 0.21317 0.14531 0.18125 0.51997 0.22516 0.51603 0.22344 0.51735 0.22402 0.52040 0.22184 0.52000 0.22507 0.51605 0.22334 0.51734 0.22406 0.52036 0.22190 0.51995 0.22265 0.0016 4.3955 -0.0002 4.3955 -75.3825 -97.5630 -80.5338 -0.0010 -0.8131 0.0007 9.1106 -13.0699 3.9593 -0.0010 -0.8131 0.0007 0.0196 32.8354 0.0035 0.0030 -10.1292 -0.0014 0.0019 -4.7892 -0.0032 1.3402 -2496.2349 -1056.2298 -194.7797 0.0106 8.7885 -0.0167 0.0260 -0.4288 -0.0054 -664.7918 -431.3931 -194.3049 -0.0163 -1.3789 -0.0017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.1178999999999 AuxInfo=1/0/N:8,9,10,11,15,14,12,13,5,6,3,4,7,1,2/E:(1,2,3,4)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,14.1,15.1/rA:24O1O1NNN2N2NCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;s1s2;s3;s3s8;s4;s4s10;s3s5;s4s6;s7s12s13;s5s6;s8;s8;s9;s9;s10;s10;s11;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274754 0.000000 2.793016 4.159529 0.000000 4.159660 2.793064 4.971400 0.000000 4.250203 4.780573 2.328737 4.185105 0.000000 4.780865 4.249927 4.185076 2.328787 2.435071 0.000000 1.296887 1.296889 2.972866 2.972744 3.783295 3.783245 0.000000 3.994235 5.609638 1.477508 6.285594 2.908468 5.179868 4.388523 0.000000 2.782404 4.763263 1.480608 5.924966 3.569696 5.390940 3.536176 1.535914 0.000000 5.609596 3.993794 6.285475 1.477525 5.179842 2.908515 4.388176 7.567259 7.336382 0.000000 4.762637 2.781655 5.924673 1.480636 5.390777 3.569698 3.535487 7.336165 6.876282 1.535903 0.000000 2.890736 3.637796 1.376763 3.763893 1.381449 2.815563 2.524026 2.552665 2.635969 5.017100 4.850792 0.000000 3.637914 2.890660 3.763882 1.376772 2.815550 1.381441 2.523946 5.017146 4.850973 2.552666 2.635969 2.471811 0.000000 2.368870 2.368834 2.491916 2.491901 2.450991 2.450986 1.454808 3.860879 3.495402 3.860773 3.495153 1.443547 1.443530 0.000000 4.935194 4.934805 3.559901 3.559960 1.356031 1.356029 4.179014 4.259327 4.802942 4.259315 4.802791 2.332650 2.332636 2.724206 0.000000 4.723470 6.241732 2.184475 7.064319 3.571363 5.896589 5.105342 1.094753 2.283611 8.295827 8.016049 3.325554 5.778802 4.629542 4.913625 0.000000 4.611681 6.182015 2.199644 6.432941 2.751877 5.072117 4.924306 1.095243 2.276055 7.656021 7.630091 2.816140 5.136272 4.179087 4.018618 1.851021 0.000000 2.735752 4.850781 2.206050 5.837520 3.848892 5.436906 3.597603 2.269829 1.094392 7.277143 6.881230 2.948255 4.868568 3.605431 4.949190 3.187916 2.583273 0.000000 2.872426 4.888574 2.187284 6.502410 4.476562 6.204965 3.804857 2.290514 1.093191 7.925777 7.278772 3.430495 5.524135 4.097324 5.701056 2.626397 3.199730 1.845471 0.000000 6.242199 4.723530 7.064434 2.184497 5.896746 3.571475 5.105346 8.296142 8.016579 1.094750 2.283608 5.778920 3.325586 4.629616 4.913826 9.096333 8.296263 7.828855 8.649209 0.000000 6.181644 4.610737 6.432610 2.199647 5.071929 2.751850 4.923689 7.655742 7.630048 1.095241 2.276031 5.136085 2.816099 4.178828 4.018398 8.295641 7.718146 7.684247 8.247733 1.851019 0.000000 4.849410 2.734013 5.836931 2.206100 5.436553 3.848854 3.596386 7.276540 6.880852 2.269819 1.094391 4.868207 2.948265 3.604975 4.948825 7.827905 7.683906 7.053623 7.183850 3.187901 2.583242 0.000000 4.888294 2.872408 6.502351 2.187337 6.204962 4.476625 3.804531 7.925838 7.279061 2.290462 1.093193 5.524124 3.430565 4.097281 5.701063 8.648964 8.248051 7.184536 7.608199 2.626332 3.199668 1.845474 0.000000 6.006076 6.005702 4.410609 4.410642 2.084598 2.084582 5.274078 4.860523 5.622429 4.860565 5.622397 3.312588 3.312567 3.819270 1.095064 5.423685 4.449966 5.770301 6.557507 5.423819 4.449931 5.770202 6.557545 0.000000 1.0856681 0.4832309 0.3449265 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= 166 166 166 166 166 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 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= 5886 NPrTT= 30723 LenC2= 5439 LenP2D= 18616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.76D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -732.941276393775 -733.004378686243 -0.063102292468 -733.078463580077 -0.074084893834 -730.161168133212 2.917295446865 -733.186654396440 -3.025486263228 -733.189936397731 -0.003282001290 -733.239350017181 -0.049413619450 -733.261598757493 -0.022248740312 -733.262186681266 -0.000587923773 -733.262898701287 -0.000712020021 -733.263017443663 -0.000118742377 -733.263027177934 -0.000009734271 -733.263021030906 0.000006147029 -733.263021169482 -0.000000138576 -733.263021354295 -0.000000184813 -733.263021322708 0.000000031587 -733.263021422232 -0.000000099524 -733.263021425556 -0.000000003324 -733.263021425760 -0.000000000205 -733.263021425789 -0.000000000028 -733.263021425797 -0.000000000008 -733.263021426 21 7.316256819961e+02 -3.724147069568e+03 1.253841247525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.47281543e-04 1.72932385e+00 -7.36988525e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.037346871 -0.030997272 0.001242298 0.037491566 -0.031066596 -0.001184864 0.022472090 -0.014928772 -0.007954849 -0.022474884 -0.014884889 0.007954445 0.002609614 0.011942021 -0.002135028 -0.002625896 0.011874696 0.002097738 -0.000159216 -0.010941249 -0.000081462 -0.007329826 0.010720707 -0.014395723 -0.007952016 0.000868850 0.017743593 0.007274875 0.010692375 0.014333246 0.008002195 0.000834216 -0.017830716 -0.055290431 -0.005820962 0.000165869 0.055266843 -0.005735904 -0.000116172 0.000031327 0.009703582 0.000030695 0.000038788 0.021063240 0.000005410 -0.005948973 -0.004836933 -0.007317427 -0.003406210 0.012315134 -0.002760693 -0.003195266 0.011578371 0.005500330 -0.006696632 -0.005257706 0.007757601 0.005978553 -0.004875662 0.007354468 0.003387705 0.012353591 0.002789941 0.003203568 0.011552916 -0.005479422 0.006674171 -0.005198598 -0.007727590 -0.000005074 0.009044844 0.000008311 0.055290431 0.015011736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -733.337285060697 -733.337412085473 -0.000127024776 -733.337410764080 0.000001321393 -733.337413253459 -0.000002489380 -733.337466481440 -0.000053227981 -733.337461903468 0.000004577972 -733.337466871241 -0.000004967773 -733.337466911685 -0.000000040443 -733.337466942906 -0.000000031222 -733.337466944214 -0.000000001308 -733.337466944207 0.000000000006 -733.337466944228 -0.000000000021 -733.337466944209 0.000000000020 -733.337466944 13 7.302502530256e+02 -3.685807197478e+03 1.235580374256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791063 -18.791052 -14.206808 -14.046598 -14.046584 -14.012882 -14.012880 -10.014943 -10.014910 -9.979223 -9.979048 -9.957716 -9.957705 -9.952149 -9.952135 -1.101457 -0.947214 -0.945334 -0.931189 -0.902855 -0.829467 -0.783765 -0.702444 -0.702321 -0.628061 -0.593096 -0.584882 -0.560214 -0.545246 -0.509260 -0.506229 -0.480581 -0.480045 -0.466985 -0.462535 -0.453399 -0.427332 -0.415124 -0.394953 -0.356270 -0.354397 -0.351743 -0.338827 -0.328027 -0.321697 -0.316497 -0.294572 -0.272383 -0.259778 -0.243187 -0.233755 -0.223163 -0.220226 -0.211092 -0.130798 -0.070394 -0.061904 0.036366 0.037095 0.051962 0.054513 0.074774 0.075013 0.087920 0.089234 0.095196 0.097489 0.133202 0.147643 0.148996 0.160840 0.161253 0.191917 0.194051 0.204290 0.204372 0.219954 0.221911 0.226087 0.230096 0.247732 0.248566 0.252359 0.266757 0.275716 0.279389 0.282204 0.283177 0.290123 0.307399 0.312063 0.318406 0.329917 0.353687 0.360840 0.363985 0.372897 0.375937 0.391734 0.401472 0.407349 0.414964 0.430437 0.445140 0.478613 0.482387 0.510396 0.513861 0.540620 0.548409 0.561740 0.582518 0.590354 0.620509 0.633350 0.654962 0.674613 0.683413 0.703792 0.710075 0.736932 0.768154 0.778181 0.797253 0.803922 0.820011 0.837944 0.863327 0.884853 0.903232 0.923030 0.941741 0.958940 0.988067 1.015670 1.039695 1.074267 1.090096 1.098620 1.106510 1.119052 1.167972 1.195330 1.215669 1.219925 1.232886 1.324620 1.343102 1.356830 1.454204 1.548027 1.578792 1.736587 22.306672 22.456127 22.471082 22.474517 22.555473 22.563424 22.574996 22.669642 31.340897 31.461595 31.473613 31.527863 31.573792 41.463593 41.554049 29.116134 29.117245 22.047202 22.045077 22.045484 22.045095 22.045277 15.954918 15.958456 15.955245 15.953727 15.957392 15.957428 15.957070 15.957088 2.478723 1.813781 2.626860 2.029201 1.837412 2.044759 1.891654 1.872581 1.993221 1.829364 1.622450 1.410619 1.846864 1.706534 1.380476 1.564120 2.438278 1.464118 1.389187 1.027883 1.554870 2.430134 1.388351 1.252200 1.247399 1.084106 1.378578 1.608142 1.435762 1.485914 1.517279 1.454743 2.106819 2.468888 2.289290 2.405103 1.837054 1.804232 1.995341 2.488757 1.926449 1.982572 1.902798 1.961745 1.975768 1.828473 1.727316 2.955336 1.568880 1.350467 1.164638 1.245032 1.501069 1.642571 1.574968 2.146969 2.144153 2.348874 2.051720 1.055296 1.064666 1.162629 1.417117 0.927138 1.316080 1.710096 1.606315 1.644685 1.642017 1.900687 1.381584 1.900829 1.853538 2.101525 1.609714 1.651031 2.456768 2.101126 1.749485 1.936871 2.417542 1.679070 2.395831 1.677331 2.712982 2.763431 2.885893 2.143632 1.816504 2.097084 2.337669 2.204768 3.599251 2.042926 3.182495 2.130535 2.144991 2.100331 2.374419 2.165520 2.326853 2.251955 2.348329 2.396851 2.189757 2.235664 2.563441 2.506081 2.394477 2.273111 2.569432 2.474818 2.466678 2.893672 2.653025 2.566331 2.736237 2.769272 2.687402 2.626581 2.647325 2.860548 2.599239 2.589351 2.818700 2.770119 2.688448 2.632931 2.824701 2.738687 2.725134 3.956417 3.879711 3.865994 4.205027 4.404851 4.921354 5.342548 57.410326 57.403376 57.408536 57.405018 57.392573 57.377578 57.389223 57.388858 80.066953 80.071333 80.070448 80.073155 80.070928 105.852224 105.839428 7.302502530256D+02 PT3302.200S 2017-07-30T23:47:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N N N C C C C C C C C H H H H H H H H H -0.142003 -0.141872 -0.143354 -0.143407 -0.012059 -0.012129 0.034529 -0.430351 -0.439541 -0.430426 -0.439463 0.112384 0.112353 0.122454 -0.368163 0.254869 0.260535 0.258620 0.257763 0.254923 0.260611 0.258601 0.257734 0.257394 0.00000 -14.01288 -14.01288 -10.01494 -10.01491 -9.97922 -9.97905 -9.95772 -9.95771 -9.95215 -9.95213 -1.10146 -0.94721 -0.94533 -0.93119 -0.90285 -0.82947 -0.78376 -0.70244 -0.70232 -0.62806 -0.59310 -0.58488 -0.56021 -0.54525 -0.50926 -0.50623 -0.48058 -0.48005 -0.46699 -0.46253 -0.45340 -0.42733 -0.41512 -0.39495 -0.35627 -0.35440 -0.35174 -0.33883 -0.32803 -0.32170 -0.31650 -0.29457 -0.27238 -0.25978 -0.24319 -0.23376 -0.22316 -0.22023 -0.21109 -0.13080 -0.07039 -0.06190 0.03637 0.03710 0.05196 0.05451 0.07477 0.07501 0.08792 0.08923 0.09520 0.09749 0.13320 0.14764 0.14900 0.16084 0.16125 0.19192 0.19405 0.20429 0.20437 0.21995 0.22191 0.22609 0.23010 0.24773 0.24857 0.25236 0.26676 0.27572 0.27939 0.28220 0.28318 0.29012 0.30740 0.31206 0.31841 0.32992 0.35369 0.36084 0.36399 0.37290 0.37594 0.39173 0.40147 0.40735 0.41496 0.43044 0.44514 0.47861 0.48239 0.51040 0.51386 0.54062 0.54841 0.56174 0.58252 0.59035 0.62051 0.63335 0.65496 0.67461 0.68341 0.70379 0.71007 0.73693 0.76815 0.77818 0.79725 0.80392 0.82001 0.83794 0.86333 0.88485 0.90323 0.92303 0.94174 0.95894 0.98807 1.01567 1.03970 1.07427 1.09010 1.09862 1.10651 1.11905 1.16797 1.19533 1.21567 1.21993 1.23289 1.32462 1.34310 1.35683 1.45420 1.54803 1.57879 1.73659 22.30667 22.45613 22.47108 22.47452 22.55547 22.56342 22.57500 22.66964 31.34090 31.46160 31.47361 31.52786 31.57379 41.46359 41.55405 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 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15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13274 0.85886 0.98699 0.94008 0.99264 1.25829 1.04143 0.24159 0.40131 0.36067 1.13274 0.85886 0.98698 0.94008 0.99274 1.25854 1.04109 0.24161 0.40146 0.36050 1.15932 0.83084 0.83762 0.74640 0.90573 1.02537 1.11108 -0.03347 0.18016 0.35622 1.15932 0.83084 0.83761 0.74642 0.90573 1.02539 1.11105 -0.03343 0.18019 0.35617 1.15976 0.83029 0.88879 0.74855 1.08623 0.95376 0.89173 0.17233 0.01375 0.30611 1.15976 0.83029 0.88879 0.74854 1.08626 0.95375 0.89172 0.17236 0.01371 0.30611 1.15964 0.83052 0.88970 0.65745 0.94972 0.99501 0.97011 0.06990 0.17003 0.27458 1.17431 0.81428 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-0.000054204 -0.000047126 -0.000052199 -0.000107150 0.000025144 0.000025452 -0.000150363 0.000044511 -0.000050847 0.000110328 -0.000011201 0.000040544 0.000154051 -0.000011776 -0.000104893 -0.000019585 0.000038625 -0.000106482 -0.000059452 0.000000446 0.000097975 0.000029558 -0.000013401 0.000095576 0.000080671 -0.000008077 0.000038523 0.000024428 0.000051756 -0.000040872 0.000077882 0.000014055 0.000074085 0.000032622 0.000003418 -0.000013314 0.000039934 0.000008092 0.000039636 -0.000022598 -0.000052561 -0.000038496 -0.000077248 -0.000017432 0.000074663 -0.000026527 -0.000011174 -0.000015165 -0.000039527 0.000002518 0.000007259 -0.000028231 198.1178999999999 AuxInfo=1/0/N:8,9,10,11,15,14,12,13,5,6,3,4,7,1,2/E:(1,2,3,4)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,14.1,15.1/rA:24O1O1NNN2N2NCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;s1s2;s3;s3s8;s4;s4s10;s3s5;s4s6;s7s12s13;s5s6;s8;s8;s9;s9;s10;s10;s11;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000149209 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H9N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.1178999999999 0 1 AuxInfo=1/0/N:8,9,10,11,15,14,12,13,5,6,3,4,7,1,2/E:(1,2,3,4)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,14.1,15.1/rA:24O1O1NNN2N2NCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;s1s2;s3;s3s8;s4;s4s10;s3s5;s4s6;s7s12s13;s5s6;s8;s8;s9;s9;s10;s10;s11;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11743.inp" -scrdir="/scratch/" chk=000149209-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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| 0.000153 0.000059 0.018917 0.004044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.628094e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.6391704868 168 396 168 54 54 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 0 198.1178999999999 AuxInfo=1/0/N:8,9,10,11,15,14,12,13,5,6,3,4,7,1,2/E:(1,2,3,4)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,14.1,15.1/rA:24O1O1NNN2N2NCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;s1s2;s3;s3s8;s4;s4s10;s3s5;s4s6;s7s12s13;s5s6;s8;s8;s9;s9;s10;s10;s11;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274754 0.000000 2.793015 4.159528 0.000000 4.159659 2.793064 4.971399 0.000000 4.250202 4.780572 2.328737 4.185104 0.000000 4.780864 4.249927 4.185076 2.328787 2.435070 0.000000 1.296887 1.296889 2.972866 2.972744 3.783294 3.783245 0.000000 3.994234 5.609638 1.477508 6.285593 2.908468 5.179867 4.388522 0.000000 2.782404 4.763262 1.480609 5.924965 3.569696 5.390939 3.536176 1.535914 0.000000 5.609595 3.993794 6.285475 1.477525 5.179842 2.908516 4.388176 7.567258 7.336381 0.000000 4.762637 2.781655 5.924672 1.480636 5.390776 3.569697 3.535486 7.336164 6.876281 1.535903 0.000000 2.890736 3.637796 1.376763 3.763893 1.381448 2.815563 2.524026 2.552664 2.635969 5.017100 4.850791 0.000000 3.637914 2.890659 3.763882 1.376772 2.815550 1.381442 2.523946 5.017146 4.850973 2.552666 2.635968 2.471811 0.000000 2.368869 2.368833 2.491916 2.491900 2.450991 2.450986 1.454808 3.860879 3.495402 3.860773 3.495152 1.443548 1.443530 0.000000 4.935194 4.934805 3.559901 3.559960 1.356030 1.356029 4.179014 4.259326 4.802941 4.259315 4.802790 2.332650 2.332637 2.724206 0.000000 4.723470 6.241731 2.184475 7.064319 3.571364 5.896589 5.105341 1.094753 2.283611 8.295827 8.016049 3.325554 5.778802 4.629542 4.913625 0.000000 4.611681 6.182014 2.199645 6.432940 2.751877 5.072116 4.924306 1.095243 2.276055 7.656021 7.630090 2.816139 5.136272 4.179088 4.018618 1.851022 0.000000 2.735753 4.850781 2.206051 5.837521 3.848893 5.436907 3.597604 2.269829 1.094392 7.277144 6.881231 2.948256 4.868569 3.605432 4.949191 3.187916 2.583274 0.000000 2.872426 4.888574 2.187284 6.502410 4.476562 6.204964 3.804857 2.290514 1.093191 7.925776 7.278771 3.430495 5.524135 4.097324 5.701056 2.626396 3.199731 1.845471 0.000000 6.242199 4.723530 7.064434 2.184498 5.896746 3.571476 5.105347 8.296142 8.016579 1.094750 2.283608 5.778921 3.325586 4.629616 4.913826 9.096333 8.296263 7.828856 8.649210 0.000000 6.181644 4.610738 6.432610 2.199647 5.071928 2.751850 4.923689 7.655742 7.630048 1.095242 2.276031 5.136086 2.816099 4.178828 4.018398 8.295641 7.718146 7.684248 8.247733 1.851019 0.000000 4.849410 2.734013 5.836930 2.206100 5.436552 3.848854 3.596386 7.276539 6.880852 2.269818 1.094391 4.868207 2.948264 3.604974 4.948825 7.827904 7.683906 7.053623 7.183849 3.187901 2.583242 0.000000 4.888294 2.872408 6.502350 2.187338 6.204961 4.476626 3.804531 7.925838 7.279060 2.290462 1.093193 5.524125 3.430564 4.097281 5.701063 8.648964 8.248051 7.184536 7.608198 2.626333 3.199669 1.845474 0.000000 6.006076 6.005702 4.410609 4.410642 2.084598 2.084582 5.274078 4.860522 5.622428 4.860566 5.622397 3.312588 3.312568 3.819270 1.095064 5.423685 4.449965 5.770302 6.557506 5.423819 4.449931 5.770202 6.557545 0.000000 C8H9N5O2 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 0 198.1178999999999 AuxInfo=1/0/N:8,9,10,11,15,14,12,13,5,6,3,4,7,1,2/E:(1,2,3,4)(7,8)(9,10)(11,12)(14,15)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,14.1,15.1/rA:24O1O1NNN2N2NCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;s1s2;s3;s3s8;s4;s4s10;s3s5;s4s6;s7s12s13;s5s6;s8;s8;s9;s9;s10;s10;s11;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0856682 0.4832310 0.3449266 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= 5886 NPrTT= 30723 LenC2= 5439 LenP2D= 18616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.76D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -733.027673982498 -733.123246101253 -0.095572118755 -733.293762071011 -0.170515969759 -733.126767908165 0.166994162846 -733.322914040489 -0.196146132323 -733.336668755731 -0.013754715242 -733.337325520736 -0.000656765006 -733.337379555383 -0.000054034646 -733.337385945560 -0.000006390178 -733.337463913623 -0.000077968062 -733.337447387041 0.000016526582 -733.337463900935 -0.000016513894 -733.337464791964 -0.000000891029 -733.337464858794 -0.000000066830 -733.337464869176 -0.000000010382 -733.337464869988 -0.000000000812 -733.337464870055 -0.000000000068 -733.337464870053 0.000000000003 -733.337464870 18 7.302502411946e+02 -3.685807296428e+03 1.235580419877e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190899. 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= 14196 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= 8.21D-15 1.33D-09 XBig12= 6.35D+02 1.39D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.21D-15 1.33D-09 XBig12= 8.47D+02 1.08D+01. 72 vectors produced by pass 2 Test12= 8.21D-15 1.33D-09 XBig12= 1.59D+00 1.90D-01. 72 vectors produced by pass 3 Test12= 8.21D-15 1.33D-09 XBig12= 2.10D-03 5.20D-03. 61 vectors produced by pass 4 Test12= 8.21D-15 1.33D-09 XBig12= 3.84D-07 7.00D-05. 14 vectors produced by pass 5 Test12= 8.21D-15 1.33D-09 XBig12= 3.08D-11 9.31D-07. 2 vectors produced by pass 6 Test12= 8.21D-15 1.33D-09 XBig12= 5.04D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 365 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.966 -0.001 144.934 3.792 -0.006 69.706 434.130 -0.006 320.183 -0.398 -0.018 127.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1108.400S 2017-07-30T23:52:25.000+02:00 -18.79106 -18.79105 -14.20681 -14.04660 -14.04659 -14.01288 -14.01288 -10.01494 -10.01491 -9.97922 -9.97905 -9.95772 -9.95771 -9.95215 -9.95213 -1.10146 -0.94721 -0.94533 -0.93119 -0.90286 -0.82947 -0.78377 -0.70244 -0.70232 -0.62806 -0.59310 -0.58488 -0.56021 -0.54525 -0.50926 -0.50623 -0.48058 -0.48005 -0.46699 -0.46253 -0.45340 -0.42733 -0.41512 -0.39495 -0.35627 -0.35440 -0.35174 -0.33883 -0.32803 -0.32170 -0.31650 -0.29457 -0.27238 -0.25978 -0.24319 -0.23375 -0.22316 -0.22023 -0.21109 -0.13080 -0.07040 -0.06190 0.03637 0.03709 0.05196 0.05451 0.07477 0.07501 0.08792 0.08923 0.09520 0.09749 0.13320 0.14764 0.14900 0.16084 0.16125 0.19192 0.19405 0.20429 0.20437 0.21997 0.22191 0.22608 0.23010 0.24773 0.24857 0.25236 0.26676 0.27572 0.27940 0.28221 0.28317 0.29012 0.30740 0.31206 0.31840 0.32992 0.35368 0.36084 0.36398 0.37289 0.37593 0.39173 0.40147 0.40735 0.41496 0.43043 0.44514 0.47861 0.48239 0.51040 0.51386 0.54061 0.54841 0.56174 0.58252 0.59035 0.62051 0.63334 0.65496 0.67460 0.68342 0.70379 0.71008 0.73693 0.76816 0.77818 0.79725 0.80393 0.82001 0.83794 0.86331 0.88485 0.90323 0.92302 0.94174 0.95893 0.98806 1.01567 1.03969 1.07426 1.09010 1.09862 1.10652 1.11905 1.16797 1.19533 1.21567 1.21993 1.23288 1.32461 1.34310 1.35684 1.45423 1.54801 1.57879 1.73659 22.30667 22.45613 22.47108 22.47452 22.55547 22.56342 22.57500 22.66964 31.34090 31.46159 31.47361 31.52786 31.57379 41.46359 41.55405 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N N N C C C C C C C C H H H H H H H H H -0.214586 -0.214605 -0.119262 -0.119302 -0.051321 -0.051304 0.033351 -0.402388 -0.379386 -0.402420 -0.379386 0.146698 0.146694 0.089277 -0.366812 0.244492 0.262365 0.254597 0.257133 0.244490 0.262358 0.254639 0.257109 0.247569 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N N N C C C C C C C C -0.214586 -0.214605 -0.119262 -0.119302 -0.051321 -0.051304 0.033351 0.104468 0.132344 0.104429 0.132362 0.146698 0.146694 0.089277 -0.119242 0.00000 -3.93045264e-04 6.43665904e-01 3.06052890e-04 2.04966176e+02 -9.74191649e-04 1.44934188e+02 3.79151442e+00 -6.06792329e-03 6.97058127e+01 -10.7531 -3.1463 0.0007 0.0008 0.0011 3.7948 32.3637 34.6391 81.8157 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 32.3166 34.5794 81.8076 98.0729 150.1158 152.0347 164.5121 197.5473 221.0529 237.9009 273.7676 335.5739 368.6255 426.9106 458.0394 491.1288 529.1127 588.9710 662.4523 681.1388 712.0101 767.3020 781.7424 782.3242 787.7172 800.2875 892.5033 915.6844 922.0174 953.4879 992.6294 995.5561 1009.0025 1031.1808 1101.8917 1103.3369 1110.3645 1110.4552 1116.3918 1121.2054 1136.0624 1137.1083 1174.6869 1181.5923 1209.9923 1278.2474 1288.6140 1343.6609 1378.7441 1441.1272 1448.6728 1461.0386 1461.5158 1476.6981 1481.8458 1523.4021 1531.4131 3087.7487 3087.8269 3101.7408 3101.9400 3153.5029 3191.9402 3191.9513 3213.0680 3213.0766 13.6135 5.0058 2.6161 2.6311 4.2808 4.6144 3.2181 5.1533 6.5237 6.2235 6.0820 8.6123 4.9483 7.2584 5.5268 4.7842 6.4733 6.3130 10.5212 11.1137 10.6631 5.9452 1.0944 1.0326 6.7001 9.9807 5.1809 6.4100 4.8768 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