Gaussian 09 GINC-KIMIK2030 CBGUSER 000003769 EM64L-G09RevD.01 25-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1575999999999 0 1 AuxInfo=1/0/N:12,13,14,15,9,10,11,8,6,7,5,2,3,4,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,11.1,13.1,14.1/rA:24SOO1O1O1NNN2CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s6;;s1s6;;s5s7s10;s10;s10;s8s12;s8s13;s9;s9;s6;s7;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3257.inp" -scrdir="/scratch/" chk=000003769.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 000003769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 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 1 1 1 1 2 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 13 13 14 15 2 3 4 9 24 11 7 9 18 11 19 14 15 16 17 11 12 13 14 20 15 21 22 23 1.6302 1.4485 1.4486 1.7884 0.9861 1.2288 1.3865 1.4595 1.0195 1.3838 1.0148 1.3519 1.3517 1.0955 1.0959 1.4865 1.3744 1.3744 1.3856 1.0838 1.3857 1.0829 1.085 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 7 7 9 6 6 11 14 1 1 1 6 6 16 11 11 12 5 5 7 10 10 14 10 10 15 8 8 12 8 8 13 1 1 1 1 1 1 2 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 9 4 9 9 24 9 18 18 11 19 19 15 6 16 17 16 17 17 12 13 13 7 10 10 14 20 20 15 21 21 12 22 22 13 23 23 108.743 108.707 97.0411 122.0148 108.807 108.6462 115.5187 110.1458 106.8512 109.3952 118.7115 117.2978 123.8401 116.3741 112.3142 106.6583 106.7725 111.1016 110.4462 109.3703 118.9571 118.9508 122.0921 125.1466 119.1788 115.6691 116.7353 122.9985 120.2654 116.7175 124.2984 118.9572 124.0313 115.1707 120.7979 124.0496 115.1517 120.7971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 4 9 2 2 2 3 3 3 4 4 4 9 9 18 18 7 7 7 18 18 18 6 6 19 19 15 15 14 14 12 12 13 13 11 11 13 13 11 11 12 12 10 10 20 20 10 10 21 21 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 2 2 2 9 9 9 9 9 9 9 9 9 7 7 7 7 9 9 9 9 9 9 11 11 11 11 14 14 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 24 24 24 6 16 17 6 16 17 6 16 17 11 19 11 19 1 16 17 1 16 17 5 10 5 10 12 22 13 23 5 7 5 7 14 20 14 20 15 21 15 21 8 22 8 22 8 23 8 23 40.4882 175.3946 -72.1513 172.5888 -65.472 51.3852 60.0015 -178.0593 -61.2021 -74.9074 47.0318 163.889 -121.2548 63.0324 120.0133 -55.6995 179.559 60.1842 -61.3686 -63.2789 177.3463 55.7936 0.0054 179.1368 175.4181 -5.4506 0.0046 -179.9183 -0.0168 -179.5632 -27.8176 152.9959 152.195 -26.9915 -179.991 -0.3009 -0.004 179.6861 179.9802 -1.9275 -0.0068 178.0855 0.0054 179.9241 -179.6937 0.225 0.018 179.54 -178.1809 1.3411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 122 144 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= 6328 NPrTT= 32219 LenC2= 5427 LenP2D= 17858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.53D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 69 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00306 0.00661 0.00875 0.01015 0.01171 0.01544 0.01809 0.01971 0.02212 0.02295 0.02304 0.02317 0.02351 0.02358 0.02407 0.02430 0.02700 0.02959 0.04388 0.04702 0.05179 0.07865 0.10253 0.11263 0.12835 0.14317 0.15147 0.15915 0.16028 0.16192 0.16285 0.17471 0.20131 0.21935 0.22147 0.23153 0.23756 0.24414 0.26093 0.28403 0.32385 0.33844 0.34266 0.35161 0.35394 0.35433 0.35590 0.35661 0.37762 0.39785 0.43899 0.45999 0.46697 0.48035 0.48639 0.49618 0.50876 0.52420 0.53582 0.54736 0.61942 0.69605 0.91820 1.68844 4.45718 RFO step: Lambda=-4.38390207D-07. 1 2 3 0.00139731 0.00000161 0.00000000 0.00000378 0.00000362 0.00000362 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.67680 3.04322 3.28466 7.71011 1.88870 2.42700 2.60407 2.48169 1.99766 2.67750 2.53411 2.58679 2.58281 2.09124 2.06549 2.81513 2.68408 2.68298 2.66322 2.06679 2.67206 2.07128 2.06989 2.06966 1.83139 1.71744 0.75890 1.83850 2.42991 1.14773 1.83825 2.22396 1.89857 2.16065 1.91014 2.10117 2.27102 2.04130 1.60711 0.54368 2.61102 2.11639 2.03397 2.13271 2.04449 2.17007 2.06851 2.08493 2.13358 2.06466 2.07579 2.08742 2.11998 2.06162 2.13759 2.08398 2.15355 2.02076 2.10887 2.16558 2.01987 2.09774 -0.23273 1.65970 2.36895 -2.71978 0.08467 0.75363 -1.85566 0.94879 1.61775 -0.36282 2.44163 3.11058 3.11306 -0.06880 -0.02457 3.07675 0.18277 -0.01877 3.13905 -2.96333 3.11831 -0.00705 0.02866 -3.10757 -3.06751 0.07945 0.00031 -3.14012 -0.00282 3.13805 0.09573 -3.05139 -3.02948 0.10659 -3.13155 0.00745 -0.00535 3.13365 3.12807 -0.01532 0.00306 -3.14032 0.00378 -3.13903 -3.13518 0.00520 0.00111 -3.13973 -3.13875 0.00360 0.00009 -0.00003 0.00007 -0.00012 -0.00001 0.00001 0.00006 -0.00010 0.00009 0.00003 0.00007 0.00001 0.00000 -0.00001 0.00002 0.00005 -0.00002 0.00001 0.00005 0.00000 0.00005 0.00000 0.00001 0.00001 0.00007 -0.00008 0.00006 0.00016 0.00014 -0.00015 0.00004 -0.00031 0.00016 0.00015 0.00001 0.00002 -0.00003 0.00000 -0.00036 0.00011 0.00018 -0.00023 0.00017 0.00006 -0.00003 0.00004 -0.00001 -0.00004 -0.00002 0.00006 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00010 0.00007 -0.00001 -0.00004 0.00006 0.00002 -0.00004 0.00007 0.00003 -0.00003 0.00007 0.00004 0.00005 0.00004 0.00000 0.00000 -0.00008 -0.00003 -0.00007 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00026 -0.00030 -0.00030 0.00196 -0.00002 0.00001 0.00006 0.00007 0.00003 -0.00009 0.00008 0.00003 -0.00001 -0.00008 0.00005 0.00016 -0.00008 0.00007 0.00009 0.00001 0.00011 -0.00001 0.00002 0.00003 0.00012 -0.00032 -0.00055 -0.00007 -0.00095 -0.00042 -0.00016 -0.00018 -0.00011 0.00030 -0.00010 0.00005 0.00003 0.00002 0.00005 -0.00038 0.00018 -0.00008 0.00014 -0.00006 0.00007 -0.00009 0.00002 -0.00010 0.00000 0.00011 0.00001 0.00009 -0.00010 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 0.00150 0.00135 0.00017 0.00026 0.00140 -0.00174 0.00150 0.00263 -0.00050 0.00140 0.00253 -0.00061 0.00089 0.00054 0.00043 0.00008 -0.00097 -0.00018 0.00017 -0.00044 0.00035 0.00070 0.00012 0.00001 0.00052 0.00040 0.00003 0.00004 -0.00003 0.00004 -0.00027 -0.00015 -0.00017 -0.00004 0.00005 0.00000 -0.00004 -0.00010 -0.00006 -0.00010 0.00005 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00001 -0.00008 0.00003 -0.00004 0.00006 -0.00010 0.00052 0.00079 0.00000 0.00005 0.00010 -0.00018 0.00015 0.00006 0.00129 -0.00002 0.00000 -0.00003 -0.00002 0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00036 -0.00005 -0.00009 -0.00007 0.00060 0.00035 0.00031 -0.00011 0.00012 -0.00001 -0.00009 0.00037 -0.00030 -0.00002 0.00017 -0.00022 -0.00013 -0.00009 -0.00007 0.00017 -0.00006 0.00009 -0.00002 -0.00001 -0.00014 0.00016 0.00002 0.00003 -0.00006 0.00001 0.00005 -0.00007 0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00004 -0.00177 -0.00178 -0.00110 0.00210 0.00186 0.00227 0.00148 0.00125 0.00166 0.00146 0.00122 0.00164 0.00031 -0.00010 0.00037 -0.00005 -0.00056 -0.00061 -0.00069 -0.00062 -0.00067 -0.00075 0.00017 0.00034 0.00062 0.00079 -0.00007 -0.00008 0.00003 0.00011 -0.00032 -0.00049 -0.00048 -0.00065 -0.00002 0.00001 0.00013 0.00016 0.00000 -0.00017 -0.00017 -0.00033 0.00000 0.00000 -0.00004 -0.00003 0.00009 0.00000 0.00025 0.00016 0.00033 -0.00040 0.00022 0.00275 -0.00003 0.00006 0.00015 -0.00011 0.00018 -0.00003 0.00137 0.00001 -0.00001 -0.00010 0.00003 0.00017 -0.00012 0.00006 0.00012 0.00000 0.00011 -0.00001 0.00002 0.00003 0.00048 -0.00035 -0.00065 -0.00014 -0.00036 -0.00009 0.00015 -0.00029 0.00000 0.00029 -0.00019 0.00042 -0.00027 0.00000 0.00022 -0.00061 0.00006 -0.00017 0.00007 0.00010 0.00000 0.00000 0.00000 -0.00012 -0.00015 0.00026 0.00003 0.00013 -0.00016 -0.00001 0.00005 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00004 -0.00028 -0.00043 -0.00093 0.00237 0.00326 0.00053 0.00299 0.00388 0.00116 0.00285 0.00374 0.00102 0.00121 0.00044 0.00079 0.00003 -0.00154 -0.00079 -0.00053 -0.00106 -0.00032 -0.00005 0.00029 0.00034 0.00114 0.00119 -0.00004 -0.00004 0.00000 0.00015 -0.00059 -0.00064 -0.00065 -0.00070 0.00003 0.00001 0.00008 0.00006 -0.00006 -0.00027 -0.00012 -0.00033 0.00000 0.00000 0.00002 0.00002 0.00008 -0.00008 0.00028 0.00012 3.67712 3.04282 3.28488 7.71286 1.88867 2.42706 2.60423 2.48158 1.99784 2.67747 2.53548 2.58680 2.58280 2.09114 2.06553 2.81530 2.68396 2.68303 2.66334 2.06679 2.67217 2.07126 2.06991 2.06969 1.83187 1.71709 0.75825 1.83837 2.42956 1.14764 1.83840 2.22367 1.89858 2.16094 1.90995 2.10159 2.27075 2.04130 1.60733 0.54308 2.61108 2.11622 2.03404 2.13281 2.04449 2.17007 2.06851 2.08481 2.13343 2.06493 2.07583 2.08754 2.11981 2.06161 2.13764 2.08394 2.15353 2.02079 2.10886 2.16557 2.01991 2.09770 -0.23301 1.65927 2.36802 -2.71741 0.08793 0.75416 -1.85267 0.95267 1.61890 -0.35997 2.44537 3.11160 3.11426 -0.06836 -0.02378 3.07678 0.18124 -0.01956 3.13853 -2.96440 3.11799 -0.00711 0.02895 -3.10723 -3.06637 0.08063 0.00027 -3.14016 -0.00282 3.13820 0.09514 -3.05202 -3.03013 0.10589 -3.13153 0.00746 -0.00527 3.13371 3.12801 -0.01558 0.00294 -3.14064 0.00378 -3.13903 -3.13516 0.00522 0.00119 -3.13981 -3.13847 0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000074 0.005957 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.136062e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 13 13 14 15 2 3 4 9 24 11 7 9 18 11 19 14 15 16 17 11 12 13 14 20 15 21 22 23 1.9457 1.6104 1.7382 4.08 0.9995 1.2843 1.378 1.3133 1.0571 1.4169 1.341 1.3689 1.3668 1.1066 1.093 1.4897 1.4204 1.4198 1.4093 1.0937 1.414 1.0961 1.0953 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 7 7 9 6 6 11 14 1 1 1 6 6 16 11 11 12 5 5 7 10 10 14 10 10 15 8 8 12 8 8 13 1 1 1 1 1 1 2 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 9 4 9 9 24 9 18 18 11 19 19 15 6 16 17 16 17 17 12 13 13 7 10 10 14 20 20 15 21 21 12 22 22 13 23 23 104.9311 98.402 43.4816 105.3384 139.2237 65.7603 105.3237 127.4234 108.7802 123.796 109.4428 120.3881 130.1197 116.958 92.0808 31.1508 149.6007 121.26 116.5379 122.1954 117.1404 124.336 118.5171 119.4577 122.2451 118.2964 118.9341 119.6001 121.4656 118.1221 122.4747 119.4032 123.3894 115.7811 120.8295 124.0786 115.7299 120.1916 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 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 3 4 9 2 2 2 3 3 3 4 4 4 9 9 18 18 7 7 7 18 18 18 6 6 19 19 15 15 14 14 12 12 13 13 11 11 13 13 11 11 12 12 10 10 20 20 10 10 21 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 2 2 2 9 9 9 9 9 9 9 9 9 7 7 7 7 9 9 9 9 9 9 11 11 11 11 14 14 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 24 24 24 6 16 17 6 16 17 6 16 17 11 19 11 19 1 16 17 1 16 17 5 10 5 10 12 22 13 23 5 7 5 7 14 20 14 20 15 21 15 21 8 22 8 22 8 23 8 -13.3345 95.0938 135.7309 -155.8316 4.8515 43.1798 -106.3213 54.3618 92.6901 -20.7881 139.895 178.2233 178.3651 -3.9419 -1.4079 176.2851 10.4722 -1.0752 179.8546 -169.7864 178.6662 -0.404 1.6419 -178.0508 -175.7554 4.5519 0.0179 -179.9157 -0.1615 179.797 5.4848 -174.8315 -173.5767 6.107 -179.4248 0.4268 -0.3068 179.5448 179.225 -0.8775 0.1755 -179.927 0.2164 -179.8533 -179.6323 0.298 0.0635 -179.8933 -179.8372 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1575999999999 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 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 0.74094 1.22754 0.97473 1.00716 1.17644 0.32716 1.80021 1.79840 1.80018 0.20827 0.20826 0.20725 0.75519 0.72935 0.75473 0.44023 0.34938 0.25325 1.13232 0.85943 0.93864 0.94630 1.29400 0.99268 1.18441 0.53397 0.24591 0.45978 1.13256 0.85903 0.96015 1.01294 1.20838 1.22858 0.96668 0.45750 0.45561 0.27306 1.13262 0.85893 0.96982 1.01924 1.24001 1.02362 1.12080 0.45818 0.30415 0.36857 1.13249 0.85918 0.97693 0.84272 1.32013 1.04632 1.02678 0.42966 0.21874 0.33860 1.15939 0.83085 0.84951 0.76283 0.81655 1.19817 1.01312 0.04008 0.35486 0.13272 1.15911 0.83116 0.82610 0.69822 0.89788 1.03085 1.18867 0.10433 0.25035 0.44838 1.15979 0.83030 0.89691 0.72887 1.14679 0.96708 0.80912 0.23475 -0.06714 0.27665 1.17421 0.81405 0.73477 0.72725 0.83281 0.89617 0.97194 0.06394 0.14283 0.22374 1.17431 0.81388 0.76611 0.36334 0.92544 0.94449 0.77522 -0.08175 -0.20954 0.21732 1.17445 0.81397 0.79532 0.19465 0.90665 0.85313 0.76708 0.09360 0.06918 0.13618 1.17431 0.81398 0.75584 0.53610 0.92881 0.97309 0.75133 -0.04115 0.18880 0.20536 1.17428 0.81399 0.75104 0.52380 0.94716 0.94004 0.77991 0.11434 0.03768 0.24286 1.17439 0.81413 0.77160 0.47806 0.96946 0.89113 0.74369 0.17240 0.11169 0.21669 1.17439 0.81413 0.76947 0.48019 0.90181 0.95561 0.74791 0.13841 0.15677 0.21198 0.50327 0.17952 0.51402 0.27378 0.50576 0.19515 0.49891 0.19669 0.51124 0.20692 0.52033 0.25198 0.52070 0.22369 0.52169 0.22821 0.47005 0.13352 1.4589 -6.8393 -2.5865 7.4561 -125.3361 -90.2298 -99.0146 22.8203 2.2983 -1.2770 -20.4759 14.6303 5.8456 22.8203 2.2983 -1.2770 134.7634 -25.3539 -2.1095 29.7698 -13.9975 -11.5629 54.0562 5.3999 -9.8938 -2.9295 -7608.4289 -568.0876 -254.3237 481.9574 21.8064 43.2188 -5.1964 1.6841 2.4979 -1048.2994 -1297.1493 -157.4844 7.8080 26.6481 -18.4436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1575999999999 AuxInfo=1/0/N:9,12,13,14,15,10,11,6,8,7,5,2,3,4,1,19/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1,15.3,16.2/rA:24S3OO1OO1NNN2C3C3C3C3C3C3C3HHHH2HHHHH/rB:s1;s1;s1;;;s6;;s6;;s5s7s10;s10;s10;s8s12;s8s13;s9;s9;s6;s4s7;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.945678 0.000000 1.610403 2.827314 0.000000 1.738168 2.791988 2.663735 0.000000 6.089724 6.039501 7.333225 4.718969 0.000000 4.331310 3.754641 5.674234 3.464256 2.513940 0.000000 3.785655 3.813243 5.033417 2.498776 2.333834 1.378016 0.000000 6.988164 8.120656 7.484517 5.407011 5.099239 6.484644 5.209126 0.000000 4.080016 2.985308 5.402879 3.720839 3.802000 1.313252 2.413099 7.620857 0.000000 5.326693 5.973607 6.265768 3.676097 2.431105 3.671698 2.495564 2.851574 4.875267 0.000000 5.013717 5.222362 6.180322 3.530109 1.284312 2.281726 1.416872 4.339067 3.559343 1.489703 0.000000 6.713361 7.376706 7.631912 5.076097 2.830677 4.762463 3.766559 2.446081 6.040848 1.420354 2.483357 0.000000 4.685536 5.675521 5.352247 3.021569 3.733686 4.325795 2.965915 2.456258 5.328237 1.419771 2.573114 2.441039 0.000000 7.389784 8.295731 8.113456 5.753293 4.238497 6.051405 4.930649 1.368870 7.292585 2.437305 3.779790 1.409314 2.780059 0.000000 5.702509 6.899804 6.126531 4.145851 4.859227 5.729311 4.375903 1.366764 6.741423 2.430565 3.834142 2.764369 1.413994 2.331988 0.000000 3.184816 1.885551 4.435773 3.175023 4.596458 2.111296 2.729035 7.772221 1.106638 5.201037 4.082429 6.495225 5.363271 7.635383 6.743842 0.000000 5.053121 3.749361 6.358661 4.810302 4.259204 2.049866 3.355373 8.529324 1.093012 5.720957 4.308793 6.772269 6.312793 8.088097 7.725657 1.925684 0.000000 5.352252 4.797239 6.699696 4.376151 1.873629 1.057115 1.988560 6.552801 2.094403 3.705204 2.215662 4.532443 4.656216 5.907816 5.998824 3.075128 2.391679 0.000000 2.542390 2.987228 3.721199 1.165074 3.615590 2.359395 1.340994 5.254331 2.857695 3.002254 2.500896 4.410681 2.813092 5.320752 4.155726 2.620882 3.941335 3.224051 0.000000 7.381778 7.849270 8.419785 5.792360 2.481584 4.804170 4.073825 3.432371 6.116709 2.179038 2.666614 1.093700 3.434305 2.188948 3.857922 6.735591 6.699686 4.339020 4.970323 0.000000 3.666437 4.729478 4.264044 2.007865 4.136937 4.056914 2.701963 3.426740 4.846481 2.210934 2.864917 3.455047 1.096073 3.874522 2.173143 4.679592 5.898879 4.621510 2.087322 4.370173 0.000000 8.471502 9.362932 9.201328 6.843631 4.909048 6.945493 5.905980 2.092328 8.218833 3.439809 4.665045 2.183612 3.874828 1.095341 3.306919 8.629907 8.954324 6.688105 6.381150 2.541572 4.968512 0.000000 5.676465 7.049040 5.831981 4.283514 5.848661 6.437784 5.063285 2.089795 7.328011 3.431125 4.743647 3.859062 2.180933 3.306823 1.095217 7.177977 8.361620 6.831440 4.577539 4.952388 2.502906 4.174877 0.000000 2.410891 0.999458 2.705681 3.201628 6.629951 4.401645 4.413482 8.471636 3.640147 6.457354 5.786633 7.868209 6.052767 8.726947 7.211916 2.577541 4.346173 5.427427 3.545508 8.386178 5.059452 9.804267 7.272465 0.000000 0.7405813 0.2907952 0.2114588 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5545 LenP2D= 18124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.36D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1133.49622665465 -1132.89163185975 0.604594794901 -1133.70655535328 -0.814923493528 -1133.89913604396 -0.192580690679 -1134.03696265750 -0.137826613544 -1134.06875251044 -0.031789852941 -1134.07235085579 -0.003598345349 -1134.07337132950 -0.001020473714 -1134.07347325183 -0.000101922328 -1134.07348133190 -0.000008080064 -1134.07344064349 0.000040688406 -1134.07343979138 0.000000852105 -1134.07344088890 -0.000001097518 -1134.07344091152 -0.000000022621 -1134.07344094208 -0.000000030558 -1134.07344094430 -0.000000002214 -1134.07344094444 -0.000000000147 -1134.07344094445 -0.000000000006 -1134.07344094446 -0.000000000008 -1134.07344094 19 1.132139184411e+03 -4.858804107033e+03 1.496996563039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.73991951e-01 -2.69077796e+00 -1.01760054e+00 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.075882454 -0.038517421 0.026277348 -0.035912857 -0.069960895 0.049563221 -0.056340935 0.003614138 -0.174098585 -0.028605061 0.125892258 0.103451590 -0.018223317 0.041210127 0.012069119 -0.020057800 0.000743698 -0.006625442 0.005394020 0.001469827 0.003986823 0.010110710 -0.006163130 0.000078279 0.046548734 -0.013938315 0.005078736 -0.044238824 0.004576257 -0.008786187 0.019511059 -0.015256638 -0.001561931 0.014079253 0.017131724 -0.000791036 0.007850856 -0.022558711 0.001361438 0.021122916 0.005799017 0.000277208 0.014588958 -0.019582634 0.002500724 0.000642015 0.001643537 0.002356746 -0.004250581 -0.014047980 -0.000732615 -0.009435608 0.011199352 -0.010955761 0.010038641 -0.007342038 -0.002794324 -0.005225174 0.005035585 0.000628680 -0.006251594 -0.003301289 0.001246308 0.005955317 0.004915116 -0.000277704 0.001608217 -0.007959375 0.000635041 -0.004791401 -0.004602213 -0.002887676 0.174098585 0.035051555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1134.25479775210 -1134.25482299707 -0.000025244972 -1134.25477898152 0.000044015546 -1134.25482757151 -0.000048589984 -1134.25482982649 -0.000002254985 -1134.25482992954 -0.000000103045 -1134.25482994696 -0.000000017428 -1134.25482994762 -0.000000000652 -1134.25482994787 -0.000000000249 -1134.25482994790 -0.000000000032 -1134.25482994789 0.000000000011 -1134.25482995 11 1.130009282857e+03 -4.802681081011e+03 1.471764269374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 V V -88.257441 -18.784496 -18.784216 -18.777749 -18.769253 -14.159568 -14.078382 -14.013679 -10.041629 -9.999916 -9.955262 -9.948898 -9.947167 -9.932435 -9.928945 -7.849015 -5.869280 -5.868898 -5.862261 -1.032053 -0.971429 -0.966483 -0.897457 -0.885232 -0.876988 -0.826650 -0.761497 -0.706218 -0.666490 -0.634187 -0.617759 -0.592189 -0.575768 -0.528923 -0.501873 -0.491141 -0.455436 -0.451003 -0.449276 -0.432826 -0.423309 -0.419722 -0.398585 -0.392870 -0.388100 -0.387246 -0.366466 -0.356849 -0.354160 -0.332960 -0.282132 -0.274213 -0.265525 -0.263182 -0.260875 -0.252176 -0.250391 -0.247757 -0.234738 -0.213080 -0.145034 -0.106699 -0.099908 -0.061823 -0.053796 -0.018663 -0.014630 0.027324 0.050817 0.055674 0.082054 0.104228 0.112263 0.124179 0.133023 0.144427 0.146460 0.156263 0.173927 0.202237 0.208010 0.223911 0.224736 0.234588 0.247602 0.251132 0.264844 0.271914 0.276325 0.281430 0.308678 0.312098 0.335472 0.344330 0.360235 0.363228 0.373008 0.374845 0.381677 0.399920 0.408118 0.416965 0.422168 0.426755 0.435107 0.456156 0.459678 0.473923 0.485949 0.507475 0.514872 0.523023 0.537325 0.575791 0.584384 0.594244 0.603998 0.619793 0.632748 0.639518 0.646016 0.661177 0.663358 0.683597 0.709410 0.722227 0.743870 0.766131 0.768378 0.799507 0.822913 0.832170 0.851556 0.877763 0.919356 0.935497 0.939259 0.959547 0.988964 1.003118 1.027562 1.055978 1.064650 1.105776 1.156235 1.178737 1.184387 1.200733 1.243868 1.314808 1.335618 1.425011 1.442038 1.493969 1.553249 1.653462 1.733708 4.986571 5.017692 5.057160 7.119281 22.275117 22.383301 22.484739 22.500881 22.600376 22.661419 22.707756 31.299827 31.490108 31.495909 41.347796 41.429618 41.514681 41.535260 191.313905 121.097578 29.120762 29.117617 29.118854 29.117558 22.045133 22.045142 22.046667 15.956097 15.955595 15.954275 15.955475 15.955297 15.953740 15.953182 18.405667 17.469374 17.473297 17.480292 2.089936 2.583317 2.550945 2.760226 2.762133 1.837241 2.126665 1.734114 1.672083 1.765919 2.495120 2.066254 1.603640 1.645480 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12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O N N N C C C C C C C H H H H H H H H H 0.990664 -0.678944 -0.559381 -0.708308 -0.324643 -0.070445 -0.357084 0.003857 -0.410828 0.289198 0.218171 -0.274881 -0.305223 -0.324435 -0.350448 0.358757 0.240708 0.364164 0.425094 0.271237 0.332997 0.246749 0.251929 0.371095 0.00000 -1.19022524e+00 3.80784789e-01 -2.32774226e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0253 0.9679 -5.9165 6.7152 -97.8772 -95.1354 -102.6188 0.4759 11.3350 6.7489 0.6666 3.4084 -4.0750 0.4759 11.3350 6.7489 -25.7285 62.8651 -134.0041 -8.0228 25.7782 -108.6420 -4.2362 42.9346 -32.6329 -23.0015 -4326.6486 -265.5558 -1964.3673 -189.4381 99.4331 -262.9204 170.8115 485.5952 272.1188 -686.9783 -1059.1161 -391.7073 69.5361 82.3226 -179.5091 0 -1134.2548299 4.826E-9 5.571E-5 0.4955973,2.5340955,-3.0296927,0.3538338,8.4273029,5.0176327 C01 [X(C7H9N3O4S1)] -1.1902252 0.3807848 -2.3277423 @ 0.000116245 -0.000154804 0.000042366 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AuxInfo=1/0/N:9,12,13,14,15,10,11,6,8,7,5,2,3,4,1,19/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1,15.3,16.2/rA:24S3OO1OO1NNN2C3C3C3C3C3C3C3HHHH2HHHHH/rB:s1;s1;s1;;;s6;;s6;;s5s7s10;s10;s10;s8s12;s8s13;s9;s9;s6;s4s7;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000003769 EM64L-G09RevD.01 25-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H9N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1575999999999 0 1 AuxInfo=1/0/N:9,12,13,14,15,10,11,6,8,7,5,2,3,4,1,19/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1,15.3,16.2/rA:24S3OO1OO1NNN2C3C3C3C3C3C3C3HHHH2HHHHH/rB:s1;s1;s1;;;s6;;s6;;s5s7s10;s10;s10;s8s12;s8s13;s9;s9;s6;s4s7;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28401.inp" -scrdir="/scratch/" chk=000003769-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 000003769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 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| 0.000191 0.000061 0.174611 0.034709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.748632e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.6527392341 176 408 176 60 60 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 0 222.1575999999999 AuxInfo=1/0/N:9,12,13,14,15,10,11,6,8,7,5,2,3,4,1,19/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1,15.3,16.2/rA:24S3OO1OO1NNN2C3C3C3C3C3C3C3HHHH2HHHHH/rB:s1;s1;s1;;;s6;;s6;;s5s7s10;s10;s10;s8s12;s8s13;s9;s9;s6;s4s7;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.945677 0.000000 1.610402 2.827313 0.000000 1.738168 2.791988 2.663735 0.000000 6.089724 6.039501 7.333225 4.718969 0.000000 4.331310 3.754641 5.674233 3.464256 2.513940 0.000000 3.785654 3.813243 5.033416 2.498775 2.333834 1.378016 0.000000 6.988164 8.120656 7.484518 5.407011 5.099239 6.484643 5.209126 0.000000 4.080015 2.985308 5.402879 3.720839 3.802000 1.313252 2.413099 7.620857 0.000000 5.326694 5.973608 6.265769 3.676097 2.431105 3.671698 2.495565 2.851574 4.875267 0.000000 5.013717 5.222362 6.180322 3.530108 1.284312 2.281725 1.416872 4.339067 3.559343 1.489704 0.000000 6.713360 7.376706 7.631912 5.076096 2.830676 4.762462 3.766558 2.446082 6.040847 1.420353 2.483357 0.000000 4.685536 5.675522 5.352248 3.021568 3.733686 4.325795 2.965915 2.456258 5.328237 1.419771 2.573114 2.441038 0.000000 7.389783 8.295731 8.113456 5.753293 4.238496 6.051404 4.930648 1.368871 7.292584 2.437304 3.779789 1.409314 2.780058 0.000000 5.702509 6.899803 6.126531 4.145850 4.859227 5.729310 4.375903 1.366765 6.741422 2.430565 3.834142 2.764370 1.413993 2.331988 0.000000 3.184816 1.885551 4.435773 3.175024 4.596459 2.111296 2.729035 7.772222 1.106638 5.201038 4.082429 6.495224 5.363271 7.635383 6.743842 0.000000 5.053121 3.749361 6.358661 4.810301 4.259204 2.049866 3.355373 8.529324 1.093012 5.720957 4.308793 6.772268 6.312793 8.088096 7.725656 1.925684 0.000000 5.352252 4.797240 6.699696 4.376152 1.873629 1.057116 1.988561 6.552802 2.094404 3.705205 2.215662 4.532442 4.656217 5.907816 5.998824 3.075128 2.391678 0.000000 2.542389 2.987228 3.721199 1.165073 3.615590 2.359394 1.340994 5.254332 2.857695 3.002255 2.500897 4.410682 2.813092 5.320752 4.155727 2.620882 3.941334 3.224052 0.000000 7.381777 7.849270 8.419785 5.792360 2.481584 4.804169 4.073825 3.432371 6.116709 2.179038 2.666614 1.093699 3.434304 2.188947 3.857922 6.735592 6.699686 4.339020 4.970323 0.000000 3.666437 4.729478 4.264044 2.007865 4.136937 4.056914 2.701962 3.426740 4.846481 2.210934 2.864917 3.455046 1.096073 3.874522 2.173142 4.679592 5.898878 4.621510 2.087322 4.370173 0.000000 8.471502 9.362931 9.201329 6.843631 4.909047 6.945493 5.905980 2.092329 8.218832 3.439808 4.665044 2.183612 3.874827 1.095341 3.306919 8.629907 8.954323 6.688105 6.381151 2.541572 4.968512 0.000000 5.676464 7.049040 5.831981 4.283514 5.848661 6.437783 5.063284 2.089795 7.328010 3.431125 4.743647 3.859061 2.180933 3.306823 1.095217 7.177977 8.361619 6.831440 4.577539 4.952387 2.502905 4.174877 0.000000 2.410890 0.999458 2.705680 3.201628 6.629952 4.401645 4.413482 8.471637 3.640147 6.457355 5.786634 7.868209 6.052768 8.726947 7.211916 2.577541 4.346173 5.427427 3.545508 8.386179 5.059453 9.804268 7.272465 0.000000 C7H9N3O4S 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 0 222.1575999999999 AuxInfo=1/0/N:9,12,13,14,15,10,11,6,8,7,5,2,3,4,1,19/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1,15.3,16.2/rA:24S3OO1OO1NNN2C3C3C3C3C3C3C3HHHH2HHHHH/rB:s1;s1;s1;;;s6;;s6;;s5s7s10;s10;s10;s8s12;s8s13;s9;s9;s6;s4s7;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7405814 0.2907952 0.2114588 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= 6328 NPrTT= 32219 LenC2= 5545 LenP2D= 18124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.36D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1133.69014740793 -1132.54696452050 1.143182887427 -1132.90279403642 -0.355829515916 -1130.30883054235 2.593963494072 -1134.07123039980 -3.762399857454 -1134.14661910485 -0.075388705045 -1134.23904967605 -0.092430571201 -1134.24754463908 -0.008494963034 -1134.25374205903 -0.006197419952 -1134.25441934324 -0.000677284211 -1134.25462220237 -0.000202859129 -1134.25465356528 -0.000031362907 -1134.25465930441 -0.000005739129 -1134.25480118694 -0.000141882530 -1134.25479852096 0.000002665979 -1134.25480137372 -0.000002852757 -1134.25480134247 0.000000031244 -1134.25480143972 -0.000000097250 -1134.25480144394 -0.000000004223 -1134.25480144457 -0.000000000625 -1134.25480144462 -0.000000000051 -1134.25480144465 -0.000000000028 -1134.25480144464 0.000000000010 -1134.25480144 23 1.130009198516e+03 -4.802680825873e+03 1.471764086678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093528. 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= 15576 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= 9.28D-15 1.33D-09 XBig12= 6.62D+02 1.20D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.28D-15 1.33D-09 XBig12= 4.69D+02 4.46D+00. 72 vectors produced by pass 2 Test12= 9.28D-15 1.33D-09 XBig12= 2.40D+00 3.02D-01. 72 vectors produced by pass 3 Test12= 9.28D-15 1.33D-09 XBig12= 3.88D-03 1.54D-02. 64 vectors produced by pass 4 Test12= 9.28D-15 1.33D-09 XBig12= 9.22D-07 1.68D-04. 15 vectors produced by pass 5 Test12= 9.28D-15 1.33D-09 XBig12= 4.03D-11 6.47D-07. 3 vectors produced by pass 6 Test12= 9.28D-15 1.33D-09 XBig12= 6.52D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 370 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.527 -19.877 172.599 9.436 3.939 59.647 460.125 -35.118 410.104 26.163 19.796 96.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1053.200S 2017-06-25T23:15:34.000+02:00 -88.25745 -18.78449 -18.78422 -18.77775 -18.76925 -14.15957 -14.07839 -14.01369 -10.04163 -9.99991 -9.95526 -9.94890 -9.94717 -9.93243 -9.92895 -7.84902 -5.86929 -5.86891 -5.86227 -1.03206 -0.97143 -0.96649 -0.89745 -0.88523 -0.87699 -0.82665 -0.76150 -0.70622 -0.66649 -0.63419 -0.61776 -0.59219 -0.57577 -0.52892 -0.50188 -0.49114 -0.45544 -0.45100 -0.44928 -0.43283 -0.42331 -0.41972 -0.39859 -0.39287 -0.38810 -0.38724 -0.36647 -0.35686 -0.35416 -0.33296 -0.28213 -0.27421 -0.26552 -0.26318 -0.26087 -0.25217 -0.25039 -0.24776 -0.23474 -0.21308 -0.14503 -0.10669 -0.09991 -0.06182 -0.05380 -0.01866 -0.01464 0.02732 0.05082 0.05568 0.08206 0.10423 0.11226 0.12417 0.13302 0.14443 0.14645 0.15626 0.17392 0.20224 0.20800 0.22391 0.22477 0.23457 0.24760 0.25114 0.26484 0.27190 0.27632 0.28142 0.30868 0.31210 0.33548 0.34434 0.36022 0.36324 0.37297 0.37480 0.38166 0.39986 0.40811 0.41694 0.42217 0.42676 0.43510 0.45615 0.45969 0.47392 0.48596 0.50748 0.51487 0.52303 0.53733 0.57579 0.58440 0.59426 0.60400 0.61980 0.63274 0.63951 0.64600 0.66118 0.66335 0.68361 0.70940 0.72223 0.74390 0.76613 0.76838 0.79953 0.82292 0.83217 0.85156 0.87777 0.91935 0.93550 0.93926 0.95953 0.98897 1.00310 1.02756 1.05596 1.06465 1.10576 1.15625 1.17873 1.18439 1.20076 1.24387 1.31481 1.33561 1.42502 1.44204 1.49395 1.55325 1.65347 1.73370 4.98660 5.01765 5.05715 7.11930 22.27512 22.38330 22.48474 22.50088 22.60038 22.66141 22.70775 31.29982 31.49010 31.49590 41.34780 41.42962 41.51468 41.53526 191.31390 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 S O O O O N N N C C C C C C C H H H H H H H H H 0.990659 -0.678954 -0.559386 -0.708307 -0.324646 -0.070427 -0.357154 0.003889 -0.410820 0.289214 0.218185 -0.274882 -0.305142 -0.324488 -0.350458 0.358760 0.240703 0.364159 0.425129 0.271241 0.332993 0.246736 0.251909 0.371086 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 S O O O O N N N C C C C C C C 0.990659 -0.307867 -0.559386 -0.283178 -0.324646 0.293733 -0.357154 0.003889 0.188643 0.289214 0.218185 -0.003641 0.027850 -0.077753 -0.098549 0.00000 -5.77722890e-01 2.57011304e+00 2.01909233e-01 2.18527191e+02 -1.98769481e+01 1.72598582e+02 9.43571134e+00 3.93865334e+00 5.96473854e+01 -19.0104 -4.7528 -1.0902 -0.0022 -0.0009 -0.0009 6.0527 25.5058 55.7455 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 -17.9855 25.2271 55.7301 71.7892 84.5210 115.8319 128.4384 146.2152 178.3113 207.6235 246.8080 256.6897 281.9047 309.7760 323.9736 339.0249 356.4334 369.5572 449.4902 467.1219 472.9833 536.8220 659.5538 668.1838 694.3594 708.8897 719.1910 754.5294 852.1194 883.6926 900.7771 904.6425 959.7916 989.4873 992.0073 1002.8568 1025.3059 1052.7162 1061.9330 1087.9844 1102.0439 1116.5421 1149.6410 1176.7367 1230.7772 1267.0860 1297.3539 1299.6737 1341.5505 1368.8092 1404.9599 1466.0246 1498.3565 1524.6585 1559.6271 1578.8262 1619.5557 1632.0880 2931.1447 3056.3466 3115.7487 3141.1211 3150.7254 3175.3503 3207.3330 3498.6460 7.8783 7.3379 5.3788 5.7948 7.7936 8.6902 5.9066 6.3139 7.3726 5.8659 3.6856 2.2383 4.8117 2.8284 6.4916 3.8924 3.2670 2.5722 8.0564 7.0737 6.3872 3.9842 6.9513 7.8249 2.8734 12.3593 1.6247 3.1858 1.5403 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