Gaussian 09 GINC-KIMIK2031 CBGUSER 000253042 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.10389999999995 0 1 AuxInfo=1/0/N:13,12,9,14,7,8,11,10,6,4,5,3,2,1/CRV:4.2,7.3,8.3,9.1,12.1,13.1/rA:27OO1O1NNN1CCCC3C3CCC2HHHHHHHHHHHHH/rB:;;;;;s4;s5;s7;s2s4s5;s1s3s8;s1;s12;s6s9;s7;s7;s8;s8;s4;s5;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14323.inp" -scrdir="/scratch/" chk=000253042.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253042 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 11 12 10 11 7 10 19 8 10 20 14 9 15 16 11 17 18 14 21 22 13 23 24 25 26 27 1.3707 1.4759 1.2223 1.2064 1.4792 1.4134 1.0159 1.4742 1.427 1.0232 1.1561 1.5444 1.1123 1.119 1.5195 1.1188 1.1271 1.4491 1.1236 1.1146 1.5107 1.1034 1.1037 1.098 1.1014 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|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 A42 A43 11 7 7 10 8 8 10 4 4 4 9 9 15 5 5 5 11 11 17 7 7 7 14 14 21 2 2 4 1 1 3 1 1 1 13 13 23 12 12 12 25 25 26 1 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 10 19 19 10 20 20 9 15 16 15 16 16 11 17 18 17 18 18 14 21 22 21 22 22 4 5 5 3 8 8 13 23 24 23 24 24 25 26 27 26 27 27 117.1298 117.8612 116.1106 120.6241 115.7659 113.2127 118.311 112.7068 108.317 108.6208 110.9119 108.5007 107.6375 114.4389 108.6465 110.0073 108.9235 108.5281 105.9525 112.2568 108.8941 109.8695 109.8644 110.5209 105.1823 122.2239 122.1994 115.2312 122.5308 110.2469 127.2156 103.9072 107.3889 107.2505 113.8793 113.7552 110.0642 111.1069 111.9689 111.9418 107.0834 107.7244 106.7428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 6 6 14 14 9 9 1 1 -1 -2 178.9796 estimate D2E/DX2|estimate D2E/DX2 179.7891 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 12 12 11 11 11 10 10 10 19 19 19 7 7 19 19 10 10 10 20 20 20 8 8 20 20 4 4 4 15 15 15 16 16 16 5 5 17 17 18 18 1 1 1 23 23 23 24 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 12 12 12 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 3 8 13 23 24 9 15 16 9 15 16 2 5 2 5 11 17 18 11 17 18 2 4 2 4 14 21 22 14 21 22 14 21 22 1 3 1 3 1 3 25 26 27 25 26 27 25 26 27 1.9515 -178.9254 -179.4938 -58.5263 59.7471 -67.6551 169.2452 52.608 86.6035 -36.4962 -153.1334 -8.7428 177.8713 -161.794 24.8202 91.031 -147.0107 -31.4438 -50.23 71.7283 -172.7047 22.9761 -163.6363 162.1886 -24.4237 -58.7461 63.133 177.8425 62.8946 -175.2263 -60.5167 -179.0783 -57.1992 57.5104 3.5592 -177.3692 -118.2477 60.8239 126.8341 -54.0943 179.7582 -60.555 59.2729 63.2504 -177.0628 -57.2349 -63.9614 55.7254 175.5533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5683 LenP2D= 19004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.87D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00319 0.00531 0.00586 0.00633 0.00796 0.01093 0.01107 0.01424 0.02120 0.02576 0.04131 0.04458 0.05040 0.05234 0.05284 0.05409 0.05539 0.05652 0.05868 0.05952 0.06224 0.06658 0.08276 0.09058 0.09458 0.10369 0.11196 0.12753 0.13548 0.14038 0.14859 0.15532 0.15775 0.16001 0.16062 0.16240 0.16393 0.21836 0.21932 0.22114 0.22694 0.23261 0.23645 0.24894 0.25152 0.25288 0.27477 0.28208 0.31029 0.31289 0.31420 0.31521 0.31736 0.32080 0.32427 0.32568 0.33262 0.33304 0.33585 0.33862 0.33965 0.34314 0.34779 0.35289 0.38241 0.39570 0.42527 0.43711 0.44936 0.49203 0.50905 0.79907 0.97600 1.23837 RFO step: Lambda=-1.50330026D-07. 1 2 3 0.00203763 0.00000196 0.00000000 0.00000122 0.00000025 0.00000025 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 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.62877 2.83592 2.40466 2.36346 2.76704 2.63968 1.92855 2.75407 2.64083 1.92954 2.25612 2.95417 2.08447 2.08476 2.90624 2.08903 2.08669 2.77878 2.08951 2.09012 2.88157 2.08827 2.08766 2.08921 2.08506 2.08646 2.03569 2.08638 2.06420 2.09813 2.08467 2.03907 2.07256 1.96928 1.89260 1.90562 1.92725 1.87077 1.89710 2.00384 1.94424 1.88081 1.87864 1.87855 1.87261 1.95694 1.88021 1.91799 1.90382 1.91722 1.88593 2.12677 2.14776 2.00859 2.16782 1.94859 2.16668 1.86581 1.88686 1.87894 1.97288 1.96556 1.88999 1.91000 1.94582 1.93769 1.88885 1.88574 1.89412 3.09871 3.12149 0.05757 -3.09776 -3.10785 -0.97881 1.05939 -1.17929 2.96329 0.89894 1.68399 -0.45662 -2.52096 -0.08778 3.06603 -2.94558 0.20823 1.65771 -2.48463 -0.43498 -1.04314 1.09771 -3.13583 0.30222 -2.85175 2.99465 -0.15932 -0.95471 1.14020 -3.09225 1.16640 -3.02188 -0.97115 -3.05306 -0.95815 1.09258 0.07115 -3.08418 -2.10462 1.02324 2.16509 -0.99024 -3.11433 -1.02538 1.08884 1.09485 -3.09939 -0.98517 -1.05424 1.03471 -3.13425 -0.00001 0.00000 0.00005 0.00003 0.00000 -0.00008 -0.00002 0.00004 0.00004 0.00001 -0.00023 0.00000 0.00001 0.00005 -0.00003 0.00002 0.00003 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00004 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00006 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00016 0.00004 -0.00003 0.00004 0.00004 0.00007 0.00001 0.00006 0.00010 -0.00002 0.00009 0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00004 -0.00005 0.00004 -0.00004 -0.00004 0.00001 -0.00015 -0.00014 -0.00011 0.00002 0.00004 -0.00019 0.00011 0.00002 -0.00001 -0.00010 -0.00010 0.00003 0.00007 0.00004 0.00008 -0.00003 0.00008 0.00006 -0.00008 -0.00006 0.00003 -0.00003 0.00001 0.00002 -0.00015 0.00008 0.00008 0.00010 -0.00003 -0.00006 0.00004 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00004 0.00013 0.00015 -0.00001 0.00016 0.00064 0.00073 0.00064 -0.00001 -0.00020 -0.00010 -0.00026 -0.00044 -0.00035 -0.00034 0.00004 -0.00009 0.00029 -0.00032 -0.00039 -0.00033 0.00069 0.00062 0.00068 0.00077 0.00038 -0.00027 -0.00066 0.00005 -0.00001 0.00010 0.00020 0.00013 0.00025 0.00026 0.00020 0.00031 0.00015 0.00032 0.00030 0.00047 0.00016 0.00032 -0.00016 -0.00017 -0.00011 -0.00021 -0.00022 -0.00017 -0.00017 -0.00018 -0.00013 -0.00005 0.00001 0.00006 0.00008 0.00001 -0.00020 -0.00004 0.00014 0.00010 0.00003 -0.00014 -0.00004 0.00000 0.00013 -0.00011 0.00002 0.00005 0.00004 0.00006 0.00000 -0.00007 -0.00003 0.00002 0.00001 -0.00005 -0.00006 -0.00014 0.00014 0.00015 0.00018 -0.00015 -0.00004 -0.00022 -0.00003 0.00003 0.00009 -0.00012 0.00003 0.00000 -0.00009 -0.00011 0.00007 0.00005 -0.00007 0.00018 -0.00014 -0.00001 0.00006 -0.00002 -0.00007 0.00019 0.00000 -0.00013 0.00013 -0.00009 0.00002 0.00007 0.00004 0.00003 -0.00024 0.00027 -0.00014 0.00002 -0.00028 -0.00010 0.00005 0.00003 -0.00004 0.00034 -0.00020 -0.00048 -0.00064 -0.00075 0.00233 0.00270 0.00260 -0.00152 -0.00137 -0.00144 0.00038 0.00053 0.00046 0.00047 0.00035 -0.00146 -0.00158 -0.00100 -0.00109 -0.00090 0.00001 -0.00008 0.00012 -0.00064 -0.00052 -0.00163 -0.00151 -0.00001 -0.00012 0.00013 -0.00007 -0.00018 0.00007 -0.00012 -0.00023 0.00002 -0.00093 -0.00104 -0.00075 -0.00086 -0.00095 -0.00106 -0.00013 -0.00033 0.00007 -0.00035 -0.00055 -0.00016 -0.00048 -0.00068 -0.00028 0.00002 0.00004 0.00005 0.00009 0.00000 -0.00022 -0.00004 0.00018 0.00026 0.00007 -0.00017 0.00000 0.00004 0.00020 -0.00010 0.00008 0.00015 0.00001 0.00016 0.00003 -0.00003 -0.00004 0.00001 0.00002 -0.00009 -0.00012 -0.00011 0.00010 0.00011 0.00020 -0.00030 -0.00018 -0.00033 -0.00001 0.00007 -0.00010 0.00000 0.00005 -0.00001 -0.00019 -0.00022 0.00010 0.00012 -0.00003 0.00026 -0.00017 0.00007 0.00012 -0.00010 -0.00013 0.00022 -0.00003 -0.00012 0.00015 -0.00024 0.00009 0.00015 0.00014 0.00000 -0.00030 0.00032 -0.00016 -0.00002 -0.00030 -0.00011 0.00006 0.00004 -0.00007 0.00038 -0.00007 -0.00033 -0.00065 -0.00059 0.00297 0.00343 0.00324 -0.00153 -0.00157 -0.00154 0.00013 0.00008 0.00012 0.00013 0.00039 -0.00154 -0.00128 -0.00132 -0.00148 -0.00123 0.00070 0.00054 0.00079 0.00013 -0.00014 -0.00190 -0.00216 0.00004 -0.00014 0.00024 0.00013 -0.00005 0.00032 0.00014 -0.00004 0.00033 -0.00077 -0.00072 -0.00045 -0.00039 -0.00079 -0.00074 -0.00029 -0.00049 -0.00005 -0.00056 -0.00077 -0.00032 -0.00065 -0.00086 -0.00041 2.62879 2.83597 2.40471 2.36355 2.76703 2.63946 1.92851 2.75425 2.64109 1.92961 2.25594 2.95417 2.08451 2.08496 2.90613 2.08911 2.08684 2.77879 2.08966 2.09015 2.88154 2.08823 2.08767 2.08923 2.08496 2.08635 2.03558 2.08649 2.06431 2.09833 2.08436 2.03889 2.07223 1.96928 1.89267 1.90551 1.92725 1.87082 1.89709 2.00365 1.94402 1.88091 1.87876 1.87852 1.87287 1.95677 1.88027 1.91811 1.90372 1.91709 1.88616 2.12674 2.14764 2.00874 2.16758 1.94869 2.16683 1.86596 1.88685 1.87864 1.97320 1.96540 1.88997 1.90970 1.94572 1.93775 1.88889 1.88567 1.89449 3.09864 3.12115 0.05692 -3.09835 -3.10488 -0.97538 1.06263 -1.18082 2.96171 0.89740 1.68411 -0.45654 -2.52085 -0.08765 3.06642 -2.94712 0.20695 1.65639 -2.48611 -0.43621 -1.04244 1.09825 -3.13504 0.30235 -2.85189 2.99275 -0.16149 -0.95466 1.14007 -3.09202 1.16653 -3.02193 -0.97082 -3.05291 -0.95819 1.09292 0.07037 -3.08490 -2.10507 1.02284 2.16430 -0.99098 -3.11462 -1.02588 1.08879 1.09428 -3.10016 -0.98549 -1.05489 1.03385 -3.13466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000028 0.008804 0.002038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.064211e-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 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 11 12 10 11 7 10 19 8 10 20 14 9 15 16 11 17 18 14 21 22 13 23 24 25 26 27 1.3911 1.5007 1.2725 1.2507 1.4643 1.3969 1.0205 1.4574 1.3975 1.0211 1.1939 1.5633 1.1031 1.1032 1.5379 1.1055 1.1042 1.4705 1.1057 1.106 1.5249 1.1051 1.1047 1.1056 1.1034 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 A41 A42 A43 11 7 7 10 8 8 10 4 4 4 9 9 15 5 5 5 11 11 17 7 7 7 14 14 21 2 2 4 1 1 3 1 1 1 13 13 23 12 12 12 25 25 26 1 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 10 19 19 10 20 20 9 15 16 15 16 16 11 17 18 17 18 18 14 21 22 21 22 22 4 5 5 3 8 8 13 23 24 23 24 24 25 26 27 26 27 27 116.6362 119.5409 118.27 120.214 119.4425 116.8303 118.7491 112.8317 108.4379 109.1838 110.4235 107.187 108.6961 114.8113 111.3965 107.7625 107.6384 107.633 107.2928 112.1247 107.7278 109.8926 109.0808 109.8485 108.056 121.8549 123.0576 115.0836 124.207 111.6462 124.1418 106.9032 108.1089 107.6556 113.0379 112.6182 108.2886 109.4349 111.4875 111.0212 108.2229 108.0451 108.5248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 6 14 9 1 -1 177.5429 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 12 12 11 11 11 10 10 10 19 19 19 7 7 19 19 10 10 10 20 20 20 8 8 20 20 4 4 4 15 15 15 16 16 16 5 5 17 17 18 18 1 1 1 23 23 23 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 11 11 12 12 12 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 3 8 13 23 24 9 15 16 9 15 16 2 5 2 5 11 17 18 11 17 18 2 4 2 4 14 21 22 14 21 22 14 21 22 1 3 1 3 1 3 25 26 27 25 26 27 25 26 3.2987 -177.4888 -178.0668 -56.0814 60.6985 -67.5686 169.7838 51.5056 96.4853 -26.1623 -144.4405 -5.0296 175.6706 -168.7692 11.931 94.9797 -142.3588 -24.9227 -59.7674 62.8941 -179.6699 17.3161 -163.3935 171.581 -9.1286 -54.7006 65.3288 -177.173 66.8299 -173.1407 -55.6425 -174.9272 -54.8978 62.6004 4.0763 -176.7106 -120.586 58.6271 124.0505 -56.7364 -178.4382 -58.7501 62.3858 62.73 -177.582 -56.4461 -60.4033 59.2848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 186.10389999999995 AuxInfo=1/0/N:13,12,9,14,7,8,11,10,6,4,5,3,2,1/CRV:4.2,7.3,8.3,9.1,12.1,13.1/rA:27OO1O1NNN1CCCC3C3CCC2HHHHHHHHHHHHH/rB:;;;;;s4;s5;s7;s2s4s5;s1s3s8;s1;s12;s6s9;s7;s7;s8;s8;s4;s5;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.838379 0.000000 2.261121 4.520130 0.000000 3.957592 2.309543 5.570395 0.000000 2.605656 2.321443 3.670748 2.398618 0.000000 4.593763 4.916708 6.555522 3.714446 5.151570 0.000000 5.058331 2.775622 6.606522 1.479175 3.756340 3.491599 0.000000 2.372632 2.774437 2.445737 3.712803 1.474181 5.988553 4.916494 0.000000 4.945354 3.137716 6.453764 2.517282 4.397224 2.605006 1.544381 5.279525 0.000000 3.246836 1.222288 4.420508 1.413376 1.426980 4.422838 2.477827 2.457307 3.118063 0.000000 1.370720 3.626046 1.206373 4.417418 2.517069 5.692672 5.536187 1.519513 5.527847 3.323353 0.000000 1.475948 5.074344 2.709054 5.121336 4.071164 4.703321 6.050539 3.755712 5.638830 4.572504 2.429487 0.000000 2.352091 5.568122 4.163399 5.004596 4.553538 3.810850 5.821126 4.696069 5.368135 4.878515 3.645241 1.510666 0.000000 4.584776 4.025581 6.391427 2.976510 4.665700 1.156051 2.485989 5.546659 1.449061 3.686588 5.480334 4.984076 4.389788 0.000000 5.809115 3.838649 7.529052 2.111678 4.507266 3.630369 1.112259 5.796330 2.201925 3.386009 6.415702 6.741733 6.302150 2.794556 0.000000 5.677127 2.612638 6.934901 2.120635 4.057660 4.511922 1.118985 5.102900 2.175769 2.703974 5.916836 6.770371 6.722489 3.429959 1.800960 0.000000 3.101034 3.692603 2.806103 4.497857 2.116523 6.968466 5.788913 1.118825 6.305074 3.327760 2.159483 4.402136 5.378327 6.566903 6.595880 5.925012 0.000000 3.158419 2.358763 2.767446 3.972833 2.140186 6.342427 4.940810 1.127058 5.232776 2.569375 2.160460 4.436849 5.451604 5.741830 5.926582 4.910083 1.793089 0.000000 3.836440 3.197051 5.723192 1.015946 2.613329 3.453973 2.131397 4.000465 3.011763 2.119599 4.536559 4.896917 4.550328 3.006197 2.361766 2.982853 4.699054 4.502985 0.000000 2.410397 3.198036 3.904312 2.583161 1.023247 4.946539 4.039136 2.099844 4.680208 2.113832 2.722942 3.778783 4.036571 4.664718 4.609739 4.553176 2.525713 3.017170 2.381182 0.000000 4.536952 2.526596 5.727939 2.797748 4.123713 3.164541 2.184348 4.727478 1.123587 2.850627 4.917694 5.241899 5.255981 2.113929 3.118487 2.481216 5.802349 4.515916 3.458543 4.583519 0.000000 6.022692 3.948825 7.444027 3.469924 5.445019 3.179241 2.190322 6.302646 1.114584 4.105679 6.569733 6.644498 6.333077 2.115283 2.547470 2.494076 7.328560 6.150963 3.980837 5.767367 1.777835 0.000000 2.090309 5.860872 2.644347 5.966706 4.593240 5.745561 7.010646 4.075555 6.698380 5.336875 2.676615 1.103422 2.202092 6.059957 7.690608 7.701548 4.473488 4.831746 5.698739 4.237208 6.286237 7.721851 0.000000 2.088726 5.064094 2.682499 5.460678 4.538353 4.789254 6.200633 4.066350 5.565966 4.813547 2.683329 1.103712 2.200818 4.992301 6.984468 6.843017 4.828263 4.493352 5.401627 4.462217 5.010790 6.483852 1.808688 0.000000 3.338847 6.567870 4.858644 6.020459 5.644937 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31.45753 31.49606 31.50390 41.49710 41.52863 41.56164 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 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 -18.80845 -18.76546 -18.74167 -14.03208 -14.02658 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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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13235 0.85932 0.94930 0.87485 1.21849 0.99147 1.22988 0.41212 0.15300 0.45495 1.13241 0.85929 0.96706 0.83685 1.28707 1.07510 1.06159 0.43832 0.35491 0.25615 1.13245 0.85922 0.97406 0.83491 1.06912 1.30410 1.03880 0.25358 0.42852 0.31281 1.15917 0.83120 0.82326 0.71205 0.93815 1.11546 1.05112 0.12217 0.37324 0.27180 1.15924 0.83108 0.82841 0.73644 0.91735 1.14648 1.02052 0.10666 0.38644 0.23758 1.16032 0.82968 0.94385 0.72579 0.84458 1.06365 0.84759 0.21495 0.16001 0.21598 1.17435 0.81432 0.73295 0.63144 0.82211 0.93604 0.85994 0.11438 0.18019 0.12194 1.17426 0.81422 0.72723 0.69669 0.81992 0.90947 0.92750 0.08925 0.14385 0.21226 1.17422 0.81425 0.72666 0.64014 0.95957 0.82881 0.91483 0.21098 0.05232 0.11901 1.17448 0.81443 0.79513 0.13625 0.85791 0.80506 0.83974 0.05889 0.13702 0.06301 1.17456 0.81399 0.81072 0.19726 0.82634 0.87377 0.77733 0.09618 0.02986 0.13476 1.17443 0.81422 0.75358 0.59483 0.94110 0.69476 0.94792 0.11940 0.02270 0.16498 1.17418 0.81431 0.72458 0.69064 0.90980 0.90688 0.92103 0.17651 0.17863 0.20028 1.17462 0.81381 0.78653 0.30512 0.79047 0.94771 0.80200 0.20324 0.11402 0.20040 0.51078 0.25828 0.50347 0.23315 0.50259 0.23889 0.48930 0.22076 0.49842 0.19889 0.49648 0.21189 0.49135 0.20987 0.50007 0.25071 0.51381 0.25955 0.51327 0.25412 0.50986 0.27417 0.50739 0.22320 0.51166 0.26938 2.0062 0.3608 -2.3279 3.0942 -81.9272 -92.6754 -79.4581 -9.9161 7.0498 1.1359 2.7597 -7.9885 5.2288 -9.9161 7.0498 1.1359 94.8887 -3.7350 -28.3607 -40.0864 -23.9981 -23.0833 13.6558 5.1052 -11.5778 -7.9393 -2571.1755 -1501.9668 -314.3408 -28.3004 60.9419 -11.9992 -43.9950 -55.8150 -46.3717 -658.1645 -454.1232 -316.1085 -13.8681 -33.3842 25.1941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10389999999995 AuxInfo=1/0/N:13,12,9,14,7,8,11,10,6,4,5,3,2,1/CRV:4.2,7.3,8.3,9.1,12.1,13.1/rA:27OO1O1NNN1CCCC3C3CCC2HHHHHHHHHHHHH/rB:;;;;;s4;s5;s7;s2s4s5;s1s3s8;s1;s12;s6s9;s7;s7;s8;s8;s4;s5;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.980507 0.000000 2.335711 4.639706 0.000000 4.035168 2.333805 5.642469 0.000000 2.664409 2.347801 3.699497 2.357806 0.000000 4.404511 4.833987 6.453291 3.690631 4.971682 0.000000 5.144246 2.798947 6.717382 1.464253 3.713637 3.544214 0.000000 2.424585 2.836982 2.467479 3.689351 1.457394 5.802155 4.913330 0.000000 5.049796 3.137706 6.608004 2.522754 4.365782 2.663619 1.563279 5.299466 0.000000 3.370299 1.272489 4.518337 1.396857 1.397469 4.345771 2.472275 2.465595 3.135551 0.000000 1.391086 3.731343 1.250690 4.444371 2.523936 5.510169 5.590070 1.537914 5.611174 3.392193 0.000000 1.500706 5.235796 2.784823 5.260218 4.157900 4.586494 6.202667 3.820644 5.813450 4.734962 2.461522 0.000000 2.430646 5.835186 4.269501 5.284535 4.750249 3.805673 6.098807 4.838164 5.649606 5.160068 3.727507 1.524863 0.000000 4.541806 3.964948 6.412548 2.960214 4.549580 1.193885 2.517466 5.451854 1.470466 3.642529 5.422905 5.022511 4.551716 0.000000 5.850661 3.859429 7.604592 2.093426 4.449548 3.712714 1.103053 5.765814 2.205456 3.366623 6.431041 6.853337 6.541247 2.841846 0.000000 5.782315 2.644951 7.061890 2.103026 4.036713 4.542139 1.103205 5.128508 2.163359 2.704412 5.996230 6.928495 6.995888 3.434397 1.792745 0.000000 3.140214 3.734430 2.770488 4.467311 2.126399 6.781897 5.768930 1.105466 6.310432 3.318820 2.148844 4.452804 5.508041 6.469510 6.551690 5.930736 0.000000 3.161298 2.373808 2.758847 3.916000 2.079717 6.113636 4.915802 1.104230 5.211697 2.534168 2.147870 4.445644 5.536072 5.597826 5.882853 4.928120 1.779633 0.000000 3.943762 3.237687 5.810179 1.020544 2.541626 3.568331 2.145009 3.948816 3.114523 2.104159 4.567162 5.101500 4.922183 3.128127 2.342720 2.958704 4.621641 4.423372 0.000000 2.617199 3.240069 4.053277 2.513902 1.021068 4.859465 3.968751 2.123648 4.688137 2.090004 2.840795 4.035508 4.398647 4.627267 4.498815 4.479722 2.534673 2.989629 2.268464 0.000000 4.724535 2.511462 5.958685 2.799214 4.123932 3.195086 2.172355 4.800068 1.105719 2.885939 5.078919 5.498650 5.603336 2.109009 3.091985 2.428644 5.853035 4.534830 3.565568 4.649572 0.000000 6.126697 3.996854 7.636424 3.463476 5.425672 3.230033 2.200871 6.354446 1.106046 4.141295 6.679842 6.811712 6.573962 2.118974 2.517986 2.513284 7.361465 6.187181 4.036743 5.757413 1.789991 0.000000 2.122311 6.012380 2.679088 6.102407 4.691417 5.645028 7.155426 4.139705 6.867213 5.490324 2.698525 1.105062 2.205729 6.103165 7.798983 7.850636 4.528927 4.836911 5.891889 4.507366 6.531334 7.885058 0.000000 2.116184 5.210707 2.774053 5.593403 4.601829 4.682888 6.362910 4.124098 5.753471 4.967858 2.724312 1.104742 2.200320 5.037000 7.109148 7.011506 4.865121 4.495543 5.609771 4.694817 5.284142 6.681613 1.791036 0.000000 3.400895 6.813834 4.915058 6.325208 5.833186 4.381267 7.042902 5.825028 6.446377 6.213788 4.588418 2.160869 1.105564 5.255272 7.458774 7.953201 6.471205 6.477282 5.968225 5.498078 6.391304 7.291623 2.560469 2.539280 0.000000 2.679778 5.347981 4.717778 4.657345 4.596159 2.715127 5.275844 4.914421 4.696994 4.711975 4.012243 2.185223 1.103364 3.510084 5.683559 6.212513 5.732391 5.501839 4.347491 4.315542 4.739818 5.565101 3.122667 2.562283 1.789582 0.000000 2.703467 6.160899 4.666987 5.296696 4.720823 4.181382 6.244336 4.953036 6.037692 5.294515 4.009864 2.179940 1.104110 4.944171 6.563477 7.181101 5.475111 5.807003 4.748384 4.150304 6.123610 6.990377 2.544826 3.115581 1.788174 1.791808 0.000000 0.8102814 0.4704378 0.3325357 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= 161 161 161 162 162 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5665 LenP2D= 18844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.85D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -701.377235811332 -701.229086487989 0.148149323343 -701.586715969287 -0.357629481298 -701.607574114455 -0.020858145168 -701.689622413126 -0.082048298671 -701.697209261966 -0.007586848840 -701.698460839380 -0.001251577414 -701.698575055148 -0.000114215768 -701.698582802558 -0.000007747409 -701.698595875454 -0.000013072896 -701.698594348408 0.000001527046 -701.698596292266 -0.000001943859 -701.698596270166 0.000000022101 -701.698596302990 -0.000000032824 -701.698596305546 -0.000000002556 -701.698596305660 -0.000000000114 -701.698596305662 -0.000000000002 -701.698596305678 -0.000000000016 -701.698596306 18 6.989276090895e+02 -3.453867706655e+03 1.146600761151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.89297715e-01 1.41934041e-01 -9.15851815e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014838847 0.002750923 -0.009534780 0.001817704 -0.029307807 0.057311898 -0.059311654 -0.000833531 0.037288600 0.000158989 -0.000356012 0.011160181 0.004028792 0.002204310 0.015459528 -0.014487444 0.080617800 -0.024361172 0.000250916 -0.013749544 -0.008392426 -0.001854918 -0.022096793 -0.004772104 0.000245090 -0.013284288 0.019619007 -0.001910719 0.023715062 -0.067102288 0.042328177 -0.008632944 -0.027211942 0.000441532 -0.000323673 -0.001070108 0.006912519 0.009294440 0.001109602 0.012923426 -0.067726189 0.022842650 -0.004493327 -0.000418046 0.002976029 -0.002261813 0.009399151 -0.002498768 0.002434390 0.004442321 0.006037890 0.001764455 0.009660301 -0.011292303 -0.002849933 0.001644498 -0.005718599 0.003602946 -0.001044110 -0.001691543 0.005739786 0.002935091 -0.008352061 -0.002436014 0.002221936 -0.003902454 -0.001348703 0.003098321 0.002460537 -0.002188952 0.003463374 0.000374582 -0.002058498 0.004497037 0.001367375 0.000562137 -0.001282547 0.002343523 -0.002847733 -0.000889081 -0.004450856 0.080617800 0.019936669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -701.713732083891 -701.713764631355 -0.000032547465 -701.713764131081 0.000000500275 -701.713764859643 -0.000000728562 -701.713764916150 -0.000000056507 -701.713764931811 -0.000000015662 -701.713764933718 -0.000000001906 -701.713764933860 -0.000000000142 -701.713764933883 -0.000000000023 -701.713764933880 0.000000000004 -701.713764934 10 6.984156249328e+02 -3.433655302909e+03 1.136920331343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -18.811554 -18.764404 -18.735323 -14.036039 -14.032627 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5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13242 0.85927 0.95300 0.88871 1.20666 0.98126 1.22368 0.41281 0.16315 0.45614 1.13250 0.85923 0.96904 0.85910 1.28584 1.07512 1.02621 0.45885 0.37967 0.26937 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0.23364 0.49749 0.20810 0.49583 0.19980 0.49689 0.20716 0.49726 0.19754 0.50391 0.24750 0.51283 0.25949 0.51298 0.25370 0.50679 0.28127 0.50554 0.21929 0.50937 0.27416 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 25 26 27 O O O N N N C C C C C C C C H H H H H H H H H H H H H -0.277104 -0.314938 -0.241214 -0.397553 -0.374145 -0.037988 -0.376917 -0.489431 -0.435805 0.334711 0.277185 -0.224173 -0.688743 -0.120573 0.228310 0.266688 0.258575 0.294412 0.304368 0.295956 0.305202 0.248591 0.227678 0.233321 0.211935 0.275176 0.216477 0.00000 9.84367520e-01 7.28218152e-02 -1.25527680e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5020 0.1851 -3.1906 4.0588 -81.6813 -91.6265 -78.4023 -10.2302 6.0767 3.3802 2.2221 -7.7232 5.5011 -10.2302 6.0767 3.3802 109.1629 6.2095 -35.0183 -39.3480 -19.1749 -22.7682 13.5489 3.0297 -15.7241 -7.6226 -2614.2671 -1572.9994 -305.1583 19.4142 47.5104 41.3730 -26.8509 -70.4881 -31.7250 -661.2987 -454.9552 -326.6677 -8.5065 -37.2445 40.7342 0 -701.7137649 3.857E-9 4.908E-5 1.6520746,-5.7419737,4.0898991,-7.605887,4.5179037,2.5130994 C01 [X(C8H13N3O3)] 0.9843675 0.0728218 -1.2552768 @ 0.000010832 -0.000010208 0.000046030 -0.000008892 -0.000019917 0.000042821 -0.000022405 0.000032746 0.000011961 -0.000067284 0.000016147 0.000063008 -0.000011725 -0.000024662 -0.000055016 0.000058866 -0.000216824 0.000056968 -0.000013439 0.000038551 -0.000041028 -0.000061728 0.000016663 0.000031199 0.000033428 -0.000021405 0.000007661 0.000108450 0.000054149 -0.000081865 0.000046400 -0.000052787 -0.000044522 -0.000038095 0.000055089 -0.000051069 0.000068947 -0.000029588 -0.000043079 -0.000065296 0.000223966 -0.000054041 0.000012189 0.000002731 0.000005748 0.000001267 -0.000042558 0.000020192 0.000003126 -0.000003864 -0.000030111 0.000009463 -0.000008482 0.000030516 0.000009106 -0.000025246 0.000000629 0.000004279 0.000027945 0.000005057 -0.000034127 -0.000002318 0.000012528 0.000007613 0.000018793 -0.000004150 -0.000000324 -0.000019456 0.000018201 0.000021237 -0.000014039 0.000002626 -0.000021494 -0.000005078 0.000000808 -0.000031040 0.000000284 0.000021598 -0.000019356 0.000009366 0.000027331 186.10389999999995 AuxInfo=1/0/N:13,12,9,14,7,8,11,10,6,4,5,3,2,1/CRV:4.2,7.3,8.3,9.1,12.1,13.1/rA:27OO1O1NNN1CCCC3C3CCC2HHHHHHHHHHHHH/rB:;;;;;s4;s5;s7;s2s4s5;s1s3s8;s1;s12;s6s9;s7;s7;s8;s8;s4;s5;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000253042 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10389999999995 0 1 AuxInfo=1/0/N:13,12,9,14,7,8,11,10,6,4,5,3,2,1/CRV:4.2,7.3,8.3,9.1,12.1,13.1/rA:27OO1O1NNN1CCCC3C3CCC2HHHHHHHHHHHHH/rB:;;;;;s4;s5;s7;s2s4s5;s1s3s8;s1;s12;s6s9;s7;s7;s8;s8;s4;s5;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15051.inp" -scrdir="/scratch/" chk=000253042-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 000253042 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000062 0.021765 0.008740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.380875e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.6055735849 166 388 166 53 53 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 27 27 27 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 0 0 0 186.10389999999995 AuxInfo=1/0/N:13,12,9,14,7,8,11,10,6,4,5,3,2,1/CRV:4.2,7.3,8.3,9.1,12.1,13.1/rA:27OO1O1NNN1CCCC3C3CCC2HHHHHHHHHHHHH/rB:;;;;;s4;s5;s7;s2s4s5;s1s3s8;s1;s12;s6s9;s7;s7;s8;s8;s4;s5;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.980507 0.000000 2.335711 4.639706 0.000000 4.035167 2.333806 5.642469 0.000000 2.664409 2.347801 3.699498 2.357806 0.000000 4.404511 4.833988 6.453292 3.690630 4.971682 0.000000 5.144245 2.798947 6.717382 1.464253 3.713637 3.544213 0.000000 2.424585 2.836982 2.467480 3.689351 1.457393 5.802155 4.913330 0.000000 5.049796 3.137706 6.608004 2.522753 4.365781 2.663619 1.563278 5.299466 0.000000 3.370299 1.272489 4.518338 1.396857 1.397469 4.345770 2.472275 2.465595 3.135550 0.000000 1.391086 3.731343 1.250691 4.444371 2.523936 5.510169 5.590070 1.537914 5.611174 3.392192 0.000000 1.500707 5.235797 2.784823 5.260218 4.157901 4.586495 6.202667 3.820644 5.813450 4.734962 2.461522 0.000000 2.430646 5.835187 4.269501 5.284535 4.750250 3.805674 6.098807 4.838165 5.649606 5.160068 3.727508 1.524863 0.000000 4.541805 3.964947 6.412548 2.960213 4.549580 1.193885 2.517466 5.451853 1.470466 3.642528 5.422904 5.022511 4.551717 0.000000 5.850661 3.859429 7.604592 2.093426 4.449548 3.712714 1.103053 5.765814 2.205455 3.366623 6.431041 6.853338 6.541248 2.841846 0.000000 5.782314 2.644950 7.061890 2.103025 4.036712 4.542138 1.103205 5.128507 2.163359 2.704411 5.996229 6.928495 6.995888 3.434396 1.792744 0.000000 3.140214 3.734431 2.770488 4.467312 2.126400 6.781898 5.768931 1.105467 6.310433 3.318821 2.148844 4.452805 5.508042 6.469510 6.551691 5.930737 0.000000 3.161298 2.373808 2.758847 3.916001 2.079717 6.113636 4.915802 1.104230 5.211696 2.534168 2.147870 4.445645 5.536072 5.597826 5.882853 4.928119 1.779633 0.000000 3.943761 3.237687 5.810179 1.020544 2.541625 3.568330 2.145010 3.948815 3.114523 2.104159 4.567161 5.101500 4.922183 3.128127 2.342721 2.958704 4.621641 4.423372 0.000000 2.617199 3.240069 4.053277 2.513902 1.021069 4.859465 3.968751 2.123648 4.688137 2.090005 2.840795 4.035509 4.398647 4.627268 4.498816 4.479722 2.534674 2.989629 2.268464 0.000000 4.724535 2.511462 5.958686 2.799214 4.123931 3.195086 2.172355 4.800068 1.105719 2.885939 5.078919 5.498650 5.603336 2.109008 3.091985 2.428643 5.853036 4.534830 3.565568 4.649572 0.000000 6.126697 3.996854 7.636425 3.463475 5.425672 3.230033 2.200870 6.354445 1.106047 4.141295 6.679842 6.811713 6.573962 2.118974 2.517986 2.513283 7.361466 6.187181 4.036744 5.757413 1.789991 0.000000 2.122311 6.012380 2.679087 6.102407 4.691417 5.645029 7.155426 4.139706 6.867213 5.490324 2.698525 1.105063 2.205729 6.103165 7.798983 7.850636 4.528927 4.836911 5.891888 4.507365 6.531334 7.885058 0.000000 2.116184 5.210707 2.774053 5.593403 4.601830 4.682888 6.362910 4.124098 5.753471 4.967858 2.724313 1.104742 2.200319 5.036999 7.109148 7.011506 4.865122 4.495543 5.609771 4.694817 5.284143 6.681613 1.791036 0.000000 3.400896 6.813835 4.915059 6.325208 5.833187 4.381267 7.042902 5.825029 6.446377 6.213788 4.588419 2.160869 1.105564 5.255272 7.458775 7.953201 6.471206 6.477282 5.968225 5.498079 6.391305 7.291623 2.560470 2.539280 0.000000 2.679778 5.347981 4.717778 4.657344 4.596159 2.715127 5.275844 4.914421 4.696993 4.711974 4.012243 2.185223 1.103365 3.510083 5.683559 6.212512 5.732391 5.501839 4.347490 4.315541 4.739818 5.565101 3.122668 2.562283 1.789583 0.000000 2.703468 6.160900 4.666987 5.296695 4.720824 4.181382 6.244336 4.953037 6.037692 5.294515 4.009865 2.179941 1.104110 4.944171 6.563477 7.181101 5.475112 5.807003 4.748384 4.150304 6.123610 6.990377 2.544826 3.115582 1.788175 1.791808 0.000000 C8H13N3O3 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 0 0 0 186.10389999999995 AuxInfo=1/0/N:13,12,9,14,7,8,11,10,6,4,5,3,2,1/CRV:4.2,7.3,8.3,9.1,12.1,13.1/rA:27OO1O1NNN1CCCC3C3CCC2HHHHHHHHHHHHH/rB:;;;;;s4;s5;s7;s2s4s5;s1s3s8;s1;s12;s6s9;s7;s7;s8;s8;s4;s5;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8102814 0.4704378 0.3325356 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= 6105 NPrTT= 31209 LenC2= 5665 LenP2D= 18844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.85D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -701.384816322399 -701.135788320729 0.249028001670 -701.588072733834 -0.452284413105 -701.613722545235 -0.025649811401 -701.696642955987 -0.082920410752 -701.710217562160 -0.013574606173 -701.713477414746 -0.003259852586 -701.713695866798 -0.000218452052 -701.713710862035 -0.000014995238 -701.713713469558 -0.000002607522 -701.713776201306 -0.000062731748 -701.713776067273 0.000000134033 -701.713776378801 -0.000000311527 -701.713776430175 -0.000000051374 -701.713776448066 -0.000000017891 -701.713776450063 -0.000000001998 -701.713776450244 -0.000000000181 -701.713776450236 0.000000000008 -701.713776450256 -0.000000000020 -701.713776450 19 6.984155093329e+02 -3.433655314608e+03 1.136920455240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407276. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.13D-15 1.19D-09 XBig12= 1.37D+02 5.20D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.13D-15 1.19D-09 XBig12= 9.89D+01 3.80D+00. 81 vectors produced by pass 2 Test12= 7.13D-15 1.19D-09 XBig12= 2.62D-01 5.41D-02. 81 vectors produced by pass 3 Test12= 7.13D-15 1.19D-09 XBig12= 2.00D-04 1.29D-03. 49 vectors produced by pass 4 Test12= 7.13D-15 1.19D-09 XBig12= 2.28D-08 1.69D-05. 4 vectors produced by pass 5 Test12= 7.13D-15 1.19D-09 XBig12= 2.36D-12 1.28D-07. 1 vectors produced by pass 6 Test12= 7.13D-15 1.19D-09 XBig12= 4.46D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 378 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.512 -0.029 119.480 0.516 8.336 89.608 196.402 4.640 195.450 -0.507 35.598 172.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1219.400S 2018-02-15T11:45:07.000+01:00 -18.81155 -18.76440 -18.73531 -14.03603 -14.03263 -14.02005 -10.03250 -10.03244 -9.96368 -9.95872 -9.95674 -9.95484 -9.94850 -9.89092 -1.01181 -0.96545 -0.93484 -0.86421 -0.85074 -0.84064 -0.73241 -0.70864 -0.67374 -0.61961 -0.58009 -0.55518 -0.53338 -0.51453 -0.48690 -0.46853 -0.44884 -0.43716 -0.42438 -0.42054 -0.40230 -0.40052 -0.39024 -0.36753 -0.36071 -0.35350 -0.35149 -0.34506 -0.34230 -0.31531 -0.30836 -0.30375 -0.29918 -0.29439 -0.26133 -0.24887 -0.22934 -0.22092 -0.21068 -0.04876 -0.02241 -0.01631 -0.00665 0.02400 0.05008 0.07366 0.08279 0.09234 0.09262 0.10777 0.11090 0.11946 0.13627 0.13997 0.14607 0.14997 0.15936 0.16771 0.17004 0.17438 0.17897 0.18551 0.19168 0.19973 0.20567 0.22420 0.24246 0.25473 0.25624 0.26415 0.26911 0.27584 0.28751 0.29720 0.30617 0.31174 0.32133 0.32629 0.33317 0.35538 0.36530 0.37493 0.38109 0.39482 0.40265 0.41357 0.42945 0.44857 0.45909 0.47171 0.48588 0.49134 0.51145 0.55280 0.55640 0.57345 0.59688 0.62602 0.63476 0.65496 0.69133 0.70971 0.71882 0.74448 0.77720 0.78430 0.78630 0.80604 0.80916 0.83213 0.86791 0.87656 0.88801 0.89401 0.91822 0.94227 0.94952 0.98100 0.99507 1.01666 1.05386 1.07026 1.07965 1.08391 1.09304 1.12619 1.13985 1.21255 1.21501 1.23994 1.26388 1.31502 1.32329 1.42646 1.49878 1.64249 1.67425 1.72964 22.34640 22.39197 22.42705 22.48844 22.54602 22.58221 22.61909 22.63047 31.45134 31.48478 31.49473 41.49324 41.52540 41.56164 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 25 26 27 O O O N N N C C C C C C C C H H H H H H H H H H H H H -0.277111 -0.314964 -0.241235 -0.397365 -0.374175 -0.037860 -0.377035 -0.489263 -0.435787 0.334503 0.277197 -0.224131 -0.688720 -0.120732 0.228324 0.266714 0.258530 0.294371 0.304366 0.295974 0.305229 0.248624 0.227673 0.233303 0.211918 0.275179 0.216471 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N N C C C C C C C C -0.277111 -0.314964 -0.241235 -0.092998 -0.078201 -0.037860 0.118003 0.063638 0.118067 0.334503 0.277197 0.236845 0.014849 -0.120732 0.00000 -8.67606014e-01 1.94856265e-01 1.32653654e+00 1.25511728e+02 -2.86395393e-02 1.19479662e+02 5.16087070e-01 8.33584750e+00 8.96076828e+01 -4.2157 -0.0004 0.0006 0.0008 4.6007 9.8683 29.5568 39.5495 46.8635 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 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|A|A|A|A|A|A|A|A|A 29.5232 39.4945 46.8323 52.0136 72.9215 81.7629 119.4935 140.9661 152.1424 166.3516 235.4966 261.8385 262.9763 299.9035 326.3225 350.7189 375.2223 386.8209 424.6203 537.8651 550.7364 557.6140 583.8859 611.2918 683.7434 724.0082 795.8130 801.9247 811.9492 849.1531 900.0073 903.8834 1000.7890 1016.9127 1021.2301 1061.6029 1076.6740 1112.0588 1137.0184 1166.3174 1194.6698 1205.4014 1229.7892 1246.9105 1251.2387 1270.2277 1315.9586 1330.5930 1356.1155 1362.5846 1407.7740 1431.0662 1443.9861 1447.6699 1467.3154 1472.3396 1476.3090 1492.3163 1514.0862 1633.7153 1641.1570 2193.9427 2992.6159 3005.3921 3012.1731 3015.7262 3029.7413 3067.4957 3071.2118 3078.9566 3088.5563 3099.2925 3105.8820 3549.9403 3559.9987 7.8204 4.1176 7.5668 5.6626 3.0789 5.0496 3.3473 3.6884 2.4442 3.8345 2.2861 1.6365 1.6085 2.9905 4.8216 2.3441 3.0044 2.4144 5.1011 2.7562 1.9825 2.6075 3.6284 3.7380 3.9364 9.4503 3.2534 1.2085 2.4424 3.2480 4.6334 2.7205 2.7505 2.3436 2.4599 2.3176 4.9319 2.2647 1.4631 5.4466 3.1205 1.1878 1.2779 1.2983 1.1755 1.5644 1.2011 1.2924 1.3777 1.2547 1.2471 1.0932 1.1941 1.0972 1.0400 1.3717 1.0730 1.0597 2.2561 4.8476 10.3551 12.3956 1.0361 1.0586 1.0582 1.0621 1.0609 1.1008 1.1064 1.0992 1.0986 1.1061 1.1031 1.0776 1.0773 0.0040 0.0038 0.0098 0.0090 0.0096 0.0199 0.0282 0.0432 0.0333 0.0625 0.0747 0.0661 0.0655 0.1585 0.3025 0.1699 0.2492 0.2129 0.5419 0.4698 0.3543 0.4777 0.7288 0.8230 1.0843 2.9187 1.2140 0.4579 0.9487 1.3799 2.2112 1.3095 1.6231 1.4279 1.5115 1.5389 3.3684 1.6501 1.1145 4.3653 2.6240 1.0168 1.1387 1.1893 1.0843 1.4871 1.2255 1.3482 1.4928 1.3725 1.4562 1.3191 1.4669 1.3548 1.3193 1.7519 1.3779 1.3905 3.0472 7.6231 16.4325 35.1534 5.4672 5.6337 5.6569 5.6909 5.7375 6.1030 6.1486 6.1393 6.1743 6.2600 6.2693 8.0012 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