Gaussian 09 GINC-KIMIK2027 CBGUSER 000170561 EM64L-G09RevD.01 6-Sep-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 222.15429999999986 0 1 AuxInfo=1/0/N:14,15,12,10,8,11,13,9,7,4,5,6,2,3,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:24SO1O1OO1O1NCC3CC3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s1;s4s8;s9;s9;s7s11;s12;s13s14;s8;s8;s10;s10;s11;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20931.inp" -scrdir="/scratch/" chk=000170561.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 000170561 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 16 14 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 4 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 2 3 8 9 10 24 7 7 13 10 16 17 11 12 18 19 13 20 14 21 15 15 22 23 1.456 1.4565 1.7786 1.7459 1.4219 0.9724 1.2549 1.2549 1.4197 1.5164 1.0937 1.095 1.395 1.3949 1.0947 1.0945 1.395 1.087 1.3949 1.0863 1.3949 1.3948 1.0861 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 10 5 5 6 1 1 1 10 10 16 1 1 11 4 4 4 8 8 18 9 9 13 9 9 14 7 7 11 12 12 15 13 13 14 1 1 1 1 1 1 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 8 9 8 9 9 24 6 13 13 10 16 17 16 17 17 11 12 12 8 18 19 18 19 19 13 20 20 14 21 21 11 15 15 15 22 22 14 23 23 119.7458 107.8944 107.9439 106.929 108.9086 104.3744 107.0537 122.0079 118.9936 118.9985 111.6959 107.9433 106.6288 110.5367 110.3194 109.6047 120.0327 119.9724 119.9949 110.4493 108.2462 108.3344 111.0499 110.0445 108.6418 119.9961 119.2037 120.7984 120.0098 121.2672 118.7214 120.0253 119.9754 119.9993 119.9958 119.9872 120.0169 120.0041 122.0372 117.9587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 2 3 3 3 9 9 9 2 2 3 3 8 8 24 24 24 5 5 6 6 1 1 1 16 16 16 17 17 17 1 1 12 12 1 1 11 11 9 9 20 20 9 9 21 21 7 7 11 11 12 12 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 16 17 10 16 17 10 16 17 11 12 11 12 11 12 8 18 19 11 15 11 15 4 18 19 4 18 19 4 18 19 13 20 13 20 14 21 14 21 7 15 7 15 15 22 15 22 14 23 14 23 13 23 13 23 65.3558 -172.9293 -55.2326 -64.6803 57.0347 174.7313 179.9985 -58.2865 59.4101 -155.4722 24.6057 -24.0045 156.0735 89.9199 -90.0021 -179.7134 58.5133 -59.1208 -179.9177 0.0057 0.0598 179.9831 -60.8514 59.2517 179.5837 178.9426 -60.9543 59.3776 57.557 177.6601 -62.0079 -179.9272 -0.4093 -0.0052 179.5128 179.9359 0.3891 0.0138 -179.5329 179.92 -0.0034 0.4098 -179.5135 -0.0139 -179.8862 179.5443 -0.328 -179.9201 0.0301 0.0033 179.9534 0.0053 -179.9468 179.8776 -0.0745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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= 5653 LenP2D= 18681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.24D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00486 0.00624 0.01430 0.01762 0.01834 0.01945 0.02147 0.02156 0.02157 0.02158 0.02160 0.02177 0.02249 0.04174 0.04698 0.05715 0.06225 0.07765 0.08153 0.08851 0.09505 0.11295 0.11884 0.13048 0.14202 0.14649 0.15790 0.15955 0.16006 0.16656 0.19324 0.20256 0.21724 0.22030 0.22830 0.23542 0.23951 0.25009 0.25034 0.25274 0.25629 0.26254 0.31331 0.34253 0.34461 0.34556 0.34924 0.35169 0.35201 0.35259 0.35317 0.37851 0.41881 0.42284 0.42444 0.42599 0.46164 0.46411 0.46526 0.46760 0.48238 0.56994 0.81221 0.81585 0.87512 RFO step: Lambda=-8.24708991D-08. 1 2 3 0.00142176 0.00000131 0.00000000 0.00000098 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.08597 3.12270 3.69692 3.59378 2.74401 1.89538 2.43613 2.43439 2.81823 2.89793 2.08428 2.08290 2.64558 2.65623 2.10210 2.08910 2.66669 2.06855 2.67382 2.07028 2.66806 2.66740 2.06735 2.06595 2.14406 1.89034 1.86305 1.84915 1.84329 1.85614 1.87141 2.17598 2.05306 2.05414 1.91721 1.82329 1.77607 2.00999 1.96384 1.95254 2.06418 2.05174 2.16525 1.95932 1.96061 1.85023 1.93560 1.87753 1.87449 2.02666 2.13765 2.11820 2.05924 2.09584 2.12752 2.06870 2.07671 2.13776 2.09949 2.09147 2.09219 2.07759 2.07954 2.12599 2.78866 -1.32935 0.70453 0.45814 2.62332 -1.62599 -1.49763 0.66755 2.70143 -2.69412 0.38199 -0.38619 2.68992 1.57364 -1.63343 1.09729 -1.09831 -3.14061 3.11761 -0.01792 -0.02823 3.11943 -1.19842 1.01072 3.05585 3.03256 -1.04148 1.00365 0.76679 2.97593 -1.26213 3.10219 -0.00056 0.03068 -3.07207 -3.09866 0.00681 -0.02670 3.07878 3.13361 -0.01428 -0.04636 3.08894 0.00539 3.13791 -3.09940 0.03313 3.13041 0.00136 -0.00486 -3.13391 0.00945 3.13816 -3.12307 0.00564 0.00004 -0.00009 0.00003 0.00006 0.00003 -0.00006 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00002 -0.00001 0.00002 -0.00004 0.00006 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00015 0.00002 0.00029 0.00009 0.00017 -0.00008 -0.00008 0.00003 -0.00008 0.00003 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00034 -0.00017 -0.00008 -0.00010 0.00002 0.00012 0.00002 -0.00002 0.00000 0.00005 -0.00007 0.00019 0.00004 -0.00002 -0.00017 -0.00006 -0.00004 0.00008 -0.00006 0.00011 0.00002 0.00005 -0.00010 -0.00003 -0.00002 -0.00003 0.00005 -0.00006 0.00008 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00004 0.00003 -0.00007 0.00180 0.00184 0.00171 0.00165 0.00169 0.00155 0.00178 0.00182 0.00168 0.00077 0.00056 0.00056 0.00036 0.00044 0.00024 -0.00131 -0.00142 -0.00145 0.00005 0.00003 0.00005 0.00003 -0.00035 -0.00021 -0.00028 -0.00032 -0.00018 -0.00025 -0.00010 0.00004 -0.00003 -0.00018 -0.00025 0.00004 -0.00003 0.00015 0.00013 -0.00007 -0.00009 -0.00002 -0.00001 0.00005 0.00007 0.00005 0.00010 0.00007 0.00012 0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00006 -0.00003 0.00001 -0.00015 0.00005 0.00020 0.00000 -0.00018 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00014 0.00004 -0.00016 0.00019 -0.00019 0.00016 0.00004 -0.00001 -0.00003 -0.00018 0.00008 0.00002 0.00005 -0.00005 0.00008 -0.00002 0.00003 -0.00001 0.00011 -0.00005 -0.00003 0.00001 -0.00002 -0.00002 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00005 -0.00006 0.00030 0.00030 0.00042 0.00038 0.00038 0.00051 0.00032 0.00033 0.00045 0.00015 0.00007 0.00023 0.00016 0.00005 -0.00002 -0.00022 -0.00028 -0.00020 0.00003 0.00005 0.00005 0.00007 -0.00019 -0.00016 -0.00020 -0.00020 -0.00017 -0.00020 -0.00031 -0.00028 -0.00032 -0.00021 0.00000 -0.00013 0.00008 0.00015 0.00009 0.00007 0.00001 0.00013 0.00011 -0.00008 -0.00010 0.00003 -0.00011 0.00009 -0.00005 -0.00004 0.00003 -0.00003 0.00004 -0.00004 -0.00012 0.00009 0.00002 -0.00001 -0.00030 0.00007 0.00049 0.00009 -0.00002 -0.00007 -0.00007 0.00000 -0.00006 0.00003 0.00000 -0.00002 -0.00003 -0.00005 0.00003 0.00003 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00008 0.00048 -0.00012 -0.00024 0.00009 -0.00016 0.00028 0.00005 -0.00003 -0.00003 -0.00013 0.00001 0.00020 0.00009 -0.00007 -0.00009 -0.00008 0.00000 0.00007 0.00006 0.00006 -0.00001 0.00005 -0.00012 -0.00005 0.00001 -0.00006 0.00005 -0.00007 0.00010 -0.00003 0.00004 0.00003 -0.00007 0.00001 0.00002 -0.00003 0.00005 0.00008 -0.00013 0.00210 0.00214 0.00213 0.00203 0.00207 0.00206 0.00211 0.00215 0.00213 0.00091 0.00064 0.00079 0.00052 0.00049 0.00022 -0.00153 -0.00170 -0.00165 0.00008 0.00008 0.00010 0.00010 -0.00054 -0.00037 -0.00048 -0.00051 -0.00035 -0.00046 -0.00041 -0.00024 -0.00035 -0.00039 -0.00025 -0.00009 0.00005 0.00030 0.00022 0.00000 -0.00008 0.00011 0.00010 -0.00003 -0.00003 0.00008 -0.00001 0.00016 0.00007 -0.00003 0.00001 -0.00003 0.00001 -0.00006 -0.00010 0.00002 -0.00001 3.08596 3.12240 3.69699 3.59427 2.74410 1.89536 2.43606 2.43432 2.81823 2.89787 2.08431 2.08291 2.64556 2.65620 2.10205 2.08913 2.66671 2.06856 2.67385 2.07027 2.66804 2.66742 2.06735 2.06595 2.14398 1.89082 1.86293 1.84892 1.84338 1.85597 1.87170 2.17604 2.05303 2.05411 1.91708 1.82329 1.77628 2.01008 1.96377 1.95245 2.06410 2.05173 2.16532 1.95938 1.96067 1.85022 1.93566 1.87741 1.87443 2.02668 2.13759 2.11824 2.05917 2.09595 2.12748 2.06874 2.07674 2.13769 2.09950 2.09149 2.09215 2.07764 2.07962 2.12586 2.79076 -1.32721 0.70666 0.46017 2.62539 -1.62393 -1.49552 0.66969 2.70356 -2.69320 0.38263 -0.38540 2.69043 1.57414 -1.63321 1.09576 -1.10000 3.14092 3.11769 -0.01784 -0.02813 3.11953 -1.19896 1.01035 3.05537 3.03205 -1.04183 1.00319 0.76638 2.97569 -1.26247 3.10180 -0.00081 0.03059 -3.07202 -3.09836 0.00703 -0.02669 3.07870 3.13371 -0.01417 -0.04639 3.08891 0.00546 3.13790 -3.09923 0.03320 3.13038 0.00136 -0.00489 -3.13391 0.00939 3.13806 -3.12304 0.00563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000019 0.005356 0.001422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.215014e-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 4 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 2 3 8 9 10 24 7 7 13 10 16 17 11 12 18 19 13 20 14 21 15 15 22 23 1.633 1.6525 1.9563 1.9017 1.4521 1.003 1.2891 1.2882 1.4913 1.5335 1.103 1.1022 1.4 1.4056 1.1124 1.1055 1.4112 1.0946 1.4149 1.0955 1.4119 1.4115 1.094 1.0933 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 8 10 5 5 6 1 1 1 10 10 16 1 1 11 4 4 4 8 8 18 9 9 13 9 9 14 7 7 11 12 12 15 13 13 14 1 1 1 1 1 1 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 8 9 8 9 9 24 6 13 13 10 16 17 16 17 17 11 12 12 8 18 19 18 19 19 13 20 20 14 21 21 11 15 15 15 22 22 14 23 23 122.8454 108.3083 106.745 105.9487 105.6127 106.3488 107.2242 124.6746 117.6315 117.6934 109.8482 104.4665 101.7616 115.1639 112.5198 111.8724 118.2686 117.5559 124.0597 112.2607 112.3348 106.0104 110.9019 107.5746 107.4002 116.1192 122.4786 121.3639 117.9856 120.0829 121.8978 118.528 118.9864 122.4846 120.2921 119.8324 119.8735 119.037 119.1488 121.8102 -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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 2 3 3 3 9 9 9 2 2 3 3 8 8 24 24 24 5 5 6 6 1 1 1 16 16 16 17 17 17 1 1 12 12 1 1 11 11 9 9 20 20 9 9 21 21 7 7 11 11 12 12 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 16 17 10 16 17 10 16 17 11 12 11 12 11 12 8 18 19 11 15 11 15 4 18 19 4 18 19 4 18 19 13 20 13 20 14 21 14 21 7 15 7 15 15 22 15 22 14 23 14 23 13 23 13 159.7784 -76.1661 40.3666 26.2495 150.305 -93.1624 -85.8078 38.2478 154.7804 -154.3615 21.8864 -22.127 154.1209 90.1632 -93.5888 62.8699 -62.9284 180.0561 178.6257 -1.0267 -1.6175 178.7301 -68.6646 57.91 175.0871 173.753 -59.6724 57.5046 43.9338 170.5084 -72.3145 177.7422 -0.0321 1.7578 -176.0165 -177.5404 0.3903 -1.5296 176.4011 179.5425 -0.818 -2.6564 176.9831 0.3087 179.7892 -177.5823 1.8983 179.3594 0.0779 -0.2785 -179.56 0.5417 179.8033 -178.9386 -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|-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 0 222.15429999999986 AuxInfo=1/0/N:14,15,12,10,8,11,13,9,7,4,5,6,2,3,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:24SO1O1OO1O1NCC3CC3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s1;s4s8;s9;s9;s7s11;s12;s13s14;s8;s8;s10;s10;s11;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456029 0.000000 1.456525 2.519109 0.000000 3.081205 2.821734 3.695910 0.000000 6.286067 7.275243 6.407057 9.157739 0.000000 5.251887 6.485342 4.954944 8.057234 2.195204 0.000000 5.161020 6.243446 5.188960 8.045006 1.254860 1.254940 0.000000 1.778634 2.622028 2.606476 2.414090 6.911700 5.845502 5.813357 0.000000 1.745907 2.595106 2.611091 4.620036 4.721582 4.122491 3.714269 2.784524 0.000000 2.730740 3.168902 3.143787 1.421932 8.338007 7.085689 7.195351 1.516351 4.159161 0.000000 2.726162 3.845587 2.969902 5.661688 3.570093 2.728307 2.437911 3.570447 1.394956 4.938891 0.000000 2.725293 2.948759 3.859861 5.140548 4.940773 4.941509 4.209379 3.570459 1.394889 4.938553 2.416015 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74089 1.22759 0.97465 1.00661 1.14641 0.42798 1.79978 1.80059 1.80024 0.20820 0.20700 0.20842 0.75016 0.76328 0.75066 0.45563 0.22349 0.41899 1.13255 0.85904 0.95789 1.03095 1.15580 1.05791 1.18973 0.39069 0.34122 0.43120 1.13253 0.85909 0.95335 1.03338 1.23215 1.00965 1.16790 0.46695 0.30916 0.41911 1.13231 0.85950 0.94583 0.90581 0.99718 1.15352 1.30988 0.20708 0.41639 0.48609 1.13268 0.85887 0.98677 0.92234 0.96314 1.31963 1.03444 0.21269 0.40723 0.35281 1.13269 0.85886 0.98741 0.92174 1.36089 0.91782 1.03755 0.42990 0.18531 0.35302 1.15951 0.83050 0.89762 0.58432 1.00095 0.99026 0.98290 0.12558 0.10733 0.29562 1.17415 0.81405 0.72483 0.70400 0.91603 0.96326 0.85682 0.12189 0.21796 0.10447 1.17423 0.81383 0.74493 0.54514 0.89275 0.94094 0.84132 -0.09644 -0.02067 0.23239 1.17431 0.81428 0.74504 0.59399 0.82204 0.86103 0.94272 0.07429 0.09906 0.17135 1.17434 0.81393 0.75396 0.57143 0.90696 0.98853 0.73579 0.04283 0.24392 0.17458 1.17439 0.81397 0.76009 0.54349 0.95775 0.93252 0.72544 0.10783 0.05530 0.18417 1.17428 0.81394 0.77078 0.29353 0.86922 0.89960 0.85827 -0.12506 -0.17866 0.20116 1.17437 0.81409 0.75794 0.51949 0.91242 0.95522 0.75991 -0.09237 0.13275 0.22408 1.17438 0.81400 0.75991 0.56463 0.97500 0.91488 0.73316 0.16011 0.07981 0.19680 0.50558 0.23123 0.50530 0.22428 0.51704 0.24596 0.52013 0.26552 0.50294 0.16000 0.51083 0.18946 0.51586 0.22672 0.50930 0.19115 0.49767 0.14339 2.1234 2.3133 -5.1293 6.0141 -99.5307 -93.4073 -97.0157 -21.3521 -14.1256 2.3313 -2.8795 3.2439 -0.3644 -21.3521 -14.1256 2.3313 114.5500 43.6684 -12.5176 -20.8044 -19.1204 -37.5832 -28.1151 -1.9745 -16.0226 9.2892 -3729.2157 -803.1318 -337.2793 -367.6833 -167.6337 -30.4800 -3.8727 -23.7021 8.0139 -842.6321 -729.4919 -211.4395 15.5009 -11.8979 14.7768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.15429999999986 AuxInfo=1/0/N:14,15,12,10,8,11,13,9,7,4,5,6,2,3,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:24SO1O1OO1O1NCC3CC3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s1;s4s8;s9;s9;s7s11;s12;s13s14;s8;s8;s10;s10;s11;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633024 0.000000 1.652460 2.885237 0.000000 3.308037 4.551340 2.803077 0.000000 6.480785 7.545314 6.548571 7.930204 0.000000 5.400396 6.763430 5.006784 6.149125 2.282767 0.000000 5.337687 6.519313 5.302914 6.672699 1.289145 1.288225 0.000000 1.956326 2.915665 2.886937 2.479370 7.274434 6.110919 6.141423 0.000000 1.901748 2.841292 2.835278 4.572568 4.766337 4.162945 3.754586 3.088421 0.000000 2.866378 4.197747 3.014172 1.452066 7.147730 5.641714 5.958328 1.533520 3.754977 0.000000 2.845777 4.081089 3.078107 4.707691 3.648001 2.765961 2.495119 3.842339 1.399979 3.980133 0.000000 2.840010 3.085012 4.078594 5.771603 5.027588 5.035088 4.301879 3.872515 1.405617 4.824709 2.477882 0.000000 4.146021 5.182373 4.462525 6.030803 2.381028 2.381034 1.491341 5.059009 2.385528 5.196479 1.411150 2.810568 0.000000 4.160745 4.472026 5.205390 6.892587 4.185955 4.813533 3.794100 5.099335 2.417496 5.873050 2.855226 1.414922 2.433189 0.000000 4.687289 5.365370 5.370424 7.009634 2.775061 3.652323 2.501646 5.602461 2.786594 6.035768 2.474839 2.451374 1.411874 1.411529 0.000000 2.474225 3.207265 3.718501 3.461974 7.052997 6.196917 6.035703 1.102954 3.011111 2.237541 3.868014 3.465909 4.870519 4.583326 5.189556 0.000000 2.433351 2.876851 3.289618 2.674076 8.321107 7.130060 7.179176 1.102226 3.928844 2.204848 4.808382 4.587094 6.059278 5.904442 6.542556 1.826802 0.000000 3.027575 4.555409 3.053752 2.138584 6.141668 4.606537 4.962497 2.192322 3.359170 1.112383 3.239061 4.515315 4.347850 5.366462 5.302221 2.604953 3.120608 0.000000 3.843158 5.027658 4.109367 2.053325 7.801951 6.364088 6.674428 2.144206 4.638444 1.105506 4.866789 5.570852 5.965607 6.557917 6.734273 2.536768 2.595602 1.787466 0.000000 2.984621 4.433396 2.644452 4.119437 3.997786 2.451441 2.719669 3.871981 2.191798 3.643646 1.094632 3.472007 2.190319 3.948977 3.466738 4.151298 4.812208 2.835444 4.580001 0.000000 2.929056 2.607904 4.391601 6.011711 6.104519 6.099895 5.396239 3.880408 2.172500 5.098890 3.455381 1.095547 3.905058 2.200092 3.455025 3.428756 4.367392 5.017294 5.788808 4.357971 0.000000 5.016449 5.058181 6.176512 7.848138 4.842540 5.782094 4.673438 5.889845 3.413949 6.784764 3.949143 2.176901 3.426948 1.093995 2.174290 5.264997 6.613712 6.340578 7.405158 5.042657 2.538301 0.000000 5.780055 6.423331 6.413282 8.017239 2.422320 3.967814 2.689916 6.647847 3.879378 7.022544 3.450199 3.453098 2.166158 2.194182 1.093253 6.182540 7.603393 6.229283 7.669954 4.349878 4.378440 2.532776 0.000000 2.831372 4.099112 1.934893 1.002994 7.561821 5.745862 6.280017 2.668490 4.155173 1.994245 4.257084 5.423213 5.630997 6.555087 6.650011 3.707335 2.904606 2.407475 2.881283 3.608180 5.697811 7.538777 7.672237 0.000000 0.8290821 0.3231608 0.2612930 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5684 LenP2D= 18658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.58D-04 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= 173 173 174 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1137.21392422237 -1137.30760598304 -0.093681760669 -1135.19932556570 2.108280417340 -1137.58588203831 -2.386556472614 -1137.81813646044 -0.232254422130 -1137.84698118010 -0.028844719658 -1137.85281011489 -0.005828934790 -1137.86909812804 -0.016288013145 -1137.87036386240 -0.001265734365 -1137.87045583423 -0.000091971831 -1137.87047232518 -0.000016490943 -1137.87048446132 -0.000012136142 -1137.87049052611 -0.000006064790 -1137.87049358500 -0.000003058893 -1137.87049439648 -0.000000811475 -1137.87039662934 0.000097767136 -1137.87039678310 -0.000000153760 -1137.87039673183 0.000000051267 -1137.87039677872 -0.000000046887 -1137.87039679412 -0.000000015403 -1137.87039679471 -0.000000000583 -1137.87039679474 -0.000000000034 -1137.87039679474 0.000000000002 -1137.87039679476 -0.000000000025 -1137.87039679 24 1.135779959153e+03 -4.977164060608e+03 1.553979720517e+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. 8.35405907e-01 9.10125827e-01 -2.01801337e+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 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.031513814 0.011636005 -0.087981630 0.085402021 0.138331587 0.069758315 -0.013917268 -0.157916796 0.088818413 0.003357767 0.027143822 0.007061755 -0.042715013 0.025221876 -0.009733368 0.016833824 -0.046556196 0.008219508 -0.005775600 -0.006600443 0.000288493 0.017535255 -0.004036315 -0.048409334 -0.056932021 0.016167625 -0.015962583 -0.002246150 -0.014432924 -0.001622680 0.009907541 -0.014958694 0.001924661 0.010696569 0.011566589 -0.001173381 0.023445182 0.021214756 0.001632067 -0.001848909 0.003205590 -0.000108699 -0.012306150 0.014562988 -0.003594110 -0.002612659 -0.003968598 -0.002560942 0.000436530 0.004056426 -0.003894300 -0.006962969 -0.012761861 0.002183838 -0.005802779 -0.006599683 -0.013350775 -0.001602364 -0.006535800 0.002648171 0.007653849 0.001450942 0.002725054 -0.001094875 0.004919881 -0.000735852 -0.006474310 -0.004273126 -0.000269435 0.016536339 -0.000837652 0.004136814 0.157916796 0.035113388 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1137.96545862735 -1137.96550424491 -0.000045617560 -1137.96550032264 0.000003922264 -1137.96550502071 -0.000004698068 -1137.96550553389 -0.000000513185 -1137.96550559650 -0.000000062605 -1137.96550564009 -0.000000043586 -1137.96550564216 -0.000000002071 -1137.96550564236 -0.000000000207 -1137.96550564239 -0.000000000023 -1137.96550564240 -0.000000000012 -1137.96550564 11 1.133666607166e+03 -4.907786499416e+03 1.520503235017e+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 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0.05453 0.25040 0.08963 0.02599 -0.10330 -0.11193 -0.01217 -0.13243 0.13231 0.12527 0.08846 0.08489 0.04250 -0.06089 0.02528 0.03186 -0.00449 -0.00107 -0.11927 -0.06840 -0.07283 -0.31522 0.11311 -0.08916 0.07490 -0.05758 -0.16878 -0.15549 -0.15290 0.05713 -0.04092 -0.00586 -0.02140 0.08613 -0.21974 -0.10760 0.15107 0.10009 0.01483 -0.61154 0.39913 0.54140 1.32347 0.98540 0.32574 0.94298 0.95339 -1.62756 -0.67605 0.42521 -0.29503 0.39065 -0.17768 -0.10734 -0.08794 0.99432 0.07331 0.24391 -0.05348 -0.22461 -0.03504 -0.11077 -0.00532 0.07200 -0.04825 -0.00025 -0.04403 -0.00494 -0.00748 0.02478 -0.00252 0.01266 0.00215 -0.00309 -0.04709 -0.01194 -0.00020 -0.09016 0.00268 -0.01090 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74104 1.22737 0.97791 1.00526 1.13008 0.62396 1.79742 1.79630 1.79769 0.20968 0.20800 0.20946 0.70014 0.70327 0.70402 0.51945 0.27085 0.47672 1.13288 0.85889 0.98070 1.02103 1.20912 0.85121 1.19469 0.48695 0.30785 0.48270 1.13284 0.85897 0.97408 1.02000 1.24048 0.91241 1.11352 0.51492 0.33993 0.45085 1.13235 0.85949 0.94644 0.90491 1.18150 1.25570 1.00302 0.44080 0.48893 0.21508 1.13277 0.85880 0.99326 0.93131 0.88921 1.35745 1.03554 0.18884 0.44202 0.36235 1.13278 0.85880 0.99397 0.93064 1.27043 0.98469 1.02643 0.39259 0.23859 0.35559 1.15967 0.83046 0.89547 0.64488 0.96405 0.98277 0.96162 0.09649 0.13941 0.29973 1.17446 0.81400 0.73749 0.74266 0.91394 0.92302 0.77085 0.26150 0.10417 0.13625 1.17445 0.81388 0.74713 0.58927 0.80133 0.94004 0.82790 -0.03066 -0.06108 0.23513 1.17439 0.81433 0.74311 0.59484 0.89939 0.81804 0.87577 0.14302 0.06961 0.15491 1.17437 0.81396 0.75611 0.57083 0.90237 0.96716 0.74991 0.04833 0.19367 0.18527 1.17442 0.81403 0.75925 0.56188 0.92938 0.93741 0.73547 0.04547 0.10607 0.19241 1.17442 0.81394 0.77056 0.36408 0.88378 0.83830 0.84428 -0.16220 -0.12331 0.20225 1.17442 0.81413 0.75868 0.53328 0.90453 0.94262 0.75636 -0.04574 0.10559 0.22591 1.17441 0.81404 0.75963 0.56942 0.97154 0.89817 0.73681 0.15889 0.06453 0.19916 0.50399 0.23539 0.50037 0.17985 0.51096 0.27683 0.50987 0.24628 0.49622 0.16493 0.50432 0.19536 0.51149 0.23103 0.50449 0.19771 0.46445 0.16164 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 O N C C C C C C C C H H H H H H H H H 0.901388 -0.526031 -0.558005 -0.428221 -0.191556 -0.184505 0.025443 -0.578334 -0.037389 -0.287389 -0.361966 -0.255789 0.393889 -0.169777 -0.346593 0.260625 0.319779 0.212214 0.243855 0.338850 0.300320 0.257483 0.297801 0.373906 0.00000 -7.03626899e-01 1.84021091e+00 -1.88331818e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7884 4.6773 -4.7869 6.9275 -115.0171 -103.8762 -95.9726 -7.9121 -10.1753 -4.3773 -10.0618 1.0791 8.9827 -7.9121 -10.1753 -4.3773 -137.4492 35.7071 -24.3286 -70.0253 60.7298 -30.6907 -39.2222 -10.0952 -15.4056 -12.7727 -4010.8133 -1302.9578 -400.5670 -49.8197 -31.4998 -131.7162 -78.7324 -40.6331 -28.7065 -985.3265 -641.2367 -285.1719 -78.0666 10.9040 -31.6830 0 -1137.9655056 3.642E-9 3.089E-5 -7.4807015,0.8022961,6.6784054,-5.8824323,-7.5650501,-3.2544439 C01 [X(C8H9N1O5S1)] -0.7036269 1.8402109 -1.8833182 @ 0.000059791 -0.000122351 0.000071279 -0.000011759 0.000032839 0.000049837 0.000000656 0.000070647 -0.000056225 -0.000052205 0.000009058 0.000074807 0.000043656 -0.000001111 -0.000001568 -0.000010130 0.000030779 -0.000016403 -0.000019158 -0.000012580 -0.000005786 0.000001073 -0.000018912 -0.000028583 -0.000057058 0.000020617 -0.000027450 -0.000038086 0.000002717 0.000003607 -0.000002361 0.000012133 -0.000009765 0.000030893 -0.000004461 0.000012190 -0.000036940 -0.000037672 0.000001854 -0.000012875 0.000007809 0.000001733 0.000015653 -0.000025131 0.000008709 0.000004129 0.000001860 -0.000010656 0.000004000 -0.000007257 -0.000002536 0.000022013 0.000014571 -0.000011567 0.000003096 0.000023996 -0.000017873 0.000008215 -0.000002133 -0.000002778 -0.000006899 0.000001133 0.000007827 -0.000003901 -0.000000889 0.000008952 -0.000000600 0.000017110 0.000000028 0.000058796 -0.000012773 -0.000049633 222.15429999999986 AuxInfo=1/0/N:14,15,12,10,8,11,13,9,7,4,5,6,2,3,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:24SO1O1OO1O1NCC3CC3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s1;s4s8;s9;s9;s7s11;s12;s13s14;s8;s8;s10;s10;s11;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000170561 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H9NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.15429999999986 0 1 AuxInfo=1/0/N:14,15,12,10,8,11,13,9,7,4,5,6,2,3,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:24SO1O1OO1O1NCC3CC3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s1;s4s8;s9;s9;s7s11;s12;s13s14;s8;s8;s10;s10;s11;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21928.inp" -scrdir="/scratch/" chk=000170561-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 000170561 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 16 14 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000052 0.065396 0.022869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.271164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.6511183960 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 0 222.15429999999986 AuxInfo=1/0/N:14,15,12,10,8,11,13,9,7,4,5,6,2,3,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:24SO1O1OO1O1NCC3CC3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s1;s4s8;s9;s9;s7s11;s12;s13s14;s8;s8;s10;s10;s11;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633025 0.000000 1.652460 2.885237 0.000000 3.308037 4.551341 2.803078 0.000000 6.480785 7.545314 6.548571 7.930204 0.000000 5.400396 6.763430 5.006783 6.149125 2.282767 0.000000 5.337687 6.519313 5.302914 6.672699 1.289146 1.288225 0.000000 1.956326 2.915665 2.886938 2.479370 7.274434 6.110919 6.141423 0.000000 1.901748 2.841292 2.835279 4.572569 4.766337 4.162945 3.754586 3.088421 0.000000 2.866377 4.197747 3.014171 1.452066 7.147730 5.641714 5.958327 1.533520 3.754977 0.000000 2.845778 4.081090 3.078108 4.707691 3.648001 2.765960 2.495118 3.842339 1.399980 3.980132 0.000000 2.840009 3.085012 4.078594 5.771603 5.027588 5.035088 4.301879 3.872515 1.405616 4.824708 2.477882 0.000000 4.146021 5.182374 4.462526 6.030804 2.381028 2.381034 1.491341 5.059009 2.385529 5.196479 1.411151 2.810568 0.000000 4.160745 4.472026 5.205389 6.892587 4.185954 4.813532 3.794100 5.099335 2.417496 5.873050 2.855226 1.414922 2.433189 0.000000 4.687289 5.365371 5.370424 7.009634 2.775061 3.652323 2.501646 5.602461 2.786594 6.035768 2.474839 2.451374 1.411874 1.411529 0.000000 2.474224 3.207265 3.718501 3.461973 7.052997 6.196917 6.035702 1.102953 3.011111 2.237540 3.868015 3.465909 4.870520 4.583326 5.189556 0.000000 2.433351 2.876851 3.289618 2.674076 8.321108 7.130060 7.179176 1.102226 3.928844 2.204848 4.808382 4.587094 6.059278 5.904442 6.542556 1.826802 0.000000 3.027575 4.555410 3.053752 2.138584 6.141669 4.606538 4.962498 2.192322 3.359170 1.112383 3.239061 4.515315 4.347850 5.366462 5.302221 2.604953 3.120608 0.000000 3.843158 5.027659 4.109367 2.053325 7.801951 6.364088 6.674427 2.144206 4.638443 1.105506 4.866789 5.570852 5.965607 6.557916 6.734273 2.536767 2.595602 1.787466 0.000000 2.984621 4.433397 2.644452 4.119437 3.997787 2.451441 2.719669 3.871981 2.191798 3.643646 1.094631 3.472006 2.190320 3.948976 3.466738 4.151298 4.812208 2.835445 4.580001 0.000000 2.929056 2.607904 4.391602 6.011712 6.104519 6.099895 5.396239 3.880408 2.172500 5.098890 3.455382 1.095547 3.905058 2.200092 3.455024 3.428756 4.367392 5.017295 5.788809 4.357970 0.000000 5.016450 5.058182 6.176513 7.848138 4.842539 5.782093 4.673437 5.889845 3.413949 6.784764 3.949144 2.176902 3.426947 1.093996 2.174290 5.264998 6.613713 6.340578 7.405157 5.042657 2.538301 0.000000 5.780056 6.423332 6.413282 8.017240 2.422319 3.967814 2.689916 6.647847 3.879379 7.022544 3.450199 3.453099 2.166158 2.194182 1.093253 6.182541 7.603394 6.229284 7.669953 4.349878 4.378440 2.532775 0.000000 2.831373 4.099113 1.934893 1.002994 7.561822 5.745862 6.280017 2.668491 4.155173 1.994245 4.257085 5.423213 5.630998 6.555087 6.650012 3.707335 2.904607 2.407476 2.881283 3.608180 5.697812 7.538777 7.672237 0.000000 C8H9NO5S 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 0 222.15429999999986 AuxInfo=1/0/N:14,15,12,10,8,11,13,9,7,4,5,6,2,3,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:24SO1O1OO1O1NCC3CC3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s1;s4s8;s9;s9;s7s11;s12;s13s14;s8;s8;s10;s10;s11;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8290821 0.3231608 0.2612930 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= 5684 LenP2D= 18658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.58D-04 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= 173 173 173 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1137.25697755693 -1137.29223222990 -0.035254672969 -1134.89375975684 2.398472473064 -1135.36391536765 -0.470155610817 -1137.70797690462 -2.344061536964 -1137.58737835414 0.120598550481 -1137.81390620024 -0.226527846100 -1137.72259540484 0.091310795396 -1137.87870915428 -0.156113749438 -1137.95935732502 -0.080648170740 -1137.96156111276 -0.002203787743 -1137.96521350438 -0.003652391622 -1137.96546133963 -0.000247835249 -1137.96549464396 -0.000033304325 -1137.96549806684 -0.000003422880 -1137.96546364571 0.000034421129 -1137.96545224259 0.000011403119 -1137.96546486006 -0.000012617470 -1137.96546530589 -0.000000445829 -1137.96546538710 -0.000000081217 -1137.96546540537 -0.000000018267 -1137.96546542543 -0.000000020055 -1137.96546542856 -0.000000003130 -1137.96546542866 -0.000000000108 -1137.96546542870 -0.000000000033 -1137.96546542868 0.000000000015 -1137.96546543 26 1.133666803315e+03 -4.907786660928e+03 1.520503273788e+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=124093507. 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= 4.30D+02 1.17D+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= 5.72D+02 7.13D+00. 72 vectors produced by pass 2 Test12= 9.28D-15 1.33D-09 XBig12= 1.22D+00 1.93D-01. 72 vectors produced by pass 3 Test12= 9.28D-15 1.33D-09 XBig12= 1.52D-03 4.59D-03. 61 vectors produced by pass 4 Test12= 9.28D-15 1.33D-09 XBig12= 3.18D-07 6.48D-05. 12 vectors produced by pass 5 Test12= 9.28D-15 1.33D-09 XBig12= 2.46D-11 6.12D-07. 3 vectors produced by pass 6 Test12= 9.28D-15 1.33D-09 XBig12= 7.17D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 364 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.228 0.319 149.415 4.546 10.145 86.394 352.288 6.050 379.906 31.595 52.403 176.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1149.900S Wed Sep 6 08:56:26 2017 -88.31369 -18.82671 -18.82665 -18.78655 -18.78636 -18.76343 -14.23744 -10.01270 -9.99797 -9.98270 -9.98055 -9.97941 -9.97797 -9.97464 -9.97222 -7.90617 -5.92610 -5.92417 -5.92301 -1.13684 -0.98865 -0.98225 -0.93873 -0.89822 -0.85802 -0.78103 -0.75899 -0.74273 -0.68133 -0.66471 -0.61296 -0.59667 -0.56131 -0.53120 -0.49533 -0.49156 -0.48891 -0.48615 -0.47801 -0.45568 -0.44784 -0.44657 -0.44219 -0.41697 -0.39790 -0.39569 -0.38734 -0.38627 -0.37662 -0.30233 -0.30076 -0.29725 -0.29097 -0.28281 -0.27351 -0.26419 -0.26226 -0.26135 -0.24987 -0.23269 -0.16550 -0.11446 -0.10027 -0.08710 -0.04819 -0.03695 -0.02178 0.03559 0.04326 0.05747 0.07442 0.08158 0.08567 0.09567 0.10568 0.11806 0.13117 0.13597 0.14366 0.14589 0.16699 0.18092 0.19372 0.20128 0.20870 0.22353 0.23733 0.25026 0.26146 0.27028 0.27443 0.28039 0.28613 0.30218 0.31062 0.31513 0.32583 0.33207 0.34553 0.35944 0.36457 0.36745 0.37379 0.38783 0.43050 0.44253 0.44706 0.46020 0.48820 0.50563 0.51380 0.52611 0.54999 0.55875 0.56894 0.59032 0.60387 0.62953 0.63436 0.64064 0.65323 0.65654 0.68239 0.69865 0.71549 0.73454 0.75330 0.76474 0.79283 0.79990 0.81361 0.82148 0.86251 0.88527 0.88644 0.90130 0.94006 0.94440 0.96142 0.97569 0.99056 1.03265 1.03753 1.07543 1.09511 1.10051 1.13247 1.19605 1.22120 1.28136 1.34228 1.38542 1.41184 1.49448 1.52193 1.62929 1.72122 5.04862 5.09129 5.13715 7.37387 22.21026 22.43110 22.49350 22.50102 22.56301 22.58797 22.63388 22.71570 31.31540 41.40072 41.41763 41.42377 41.48480 41.52904 191.62073 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 O N C C C C C C C C H H H H H H H H H 0.901562 -0.526000 -0.558110 -0.428246 -0.191564 -0.184489 0.025453 -0.578443 -0.037442 -0.287197 -0.361958 -0.255800 0.393926 -0.169793 -0.346646 0.260625 0.319766 0.212179 0.243821 0.338854 0.300343 0.257481 0.297791 0.373889 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 O N C C C C C C C C 0.901562 -0.526000 -0.558110 -0.054357 -0.191564 -0.184489 0.025453 0.001948 -0.037442 0.168803 -0.023104 0.044542 0.393926 0.087689 -0.048855 0.00000 5.58678621e-01 1.71377175e+00 2.04427445e+00 1.79227905e+02 3.19156331e-01 1.49414512e+02 4.54576500e+00 1.01454808e+01 8.63943700e+01 -12.5956 -3.8741 -0.0011 0.0007 0.0015 8.0343 26.1316 30.3692 52.8543 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 25.5420 30.2721 52.8411 87.5126 102.8436 161.3159 178.6628 189.5698 208.7567 217.0815 239.6378 272.1932 327.8134 351.1974 390.0464 396.9480 425.4894 450.1575 493.2743 515.4182 547.6497 635.5494 663.4947 668.4553 686.9892 702.9547 762.3721 801.3263 822.1072 835.5093 899.3843 921.2951 941.3921 960.4853 980.3705 1003.1236 1009.3427 1031.0251 1052.7102 1081.0159 1098.8534 1139.9301 1171.1432 1179.1821 1212.3590 1257.3866 1266.2642 1347.4590 1377.3451 1384.8476 1401.1523 1403.2793 1424.9479 1445.7711 1451.4136 1584.7558 1600.3581 2949.6650 3037.8176 3047.4567 3137.8061 3150.6538 3167.5546 3169.1809 3188.2918 3353.8422 5.7970 7.8569 10.6568 3.9439 10.1525 5.1027 5.5872 4.6704 5.6108 8.9871 7.2833 3.7651 6.7819 4.8104 9.7193 8.2555 3.1555 3.3198 4.0054 6.7862 5.5589 6.8370 1.1724 3.4648 6.7723 3.9586 11.6674 9.3749 1.4265 2.2520 2.6126 3.7125 1.4201 1.3951 5.2874 1.9787 1.3661 3.2215 1.9762 1.9712 2.4240 1.2403 1.1278 1.1427 9.8009 1.2263 1.3261 1.2447 8.4738 1.1071 2.3384 1.8193 2.9941 2.2716 1.1015 6.8947 7.6689 1.0677 1.0648 1.0849 1.1099 1.0895 1.0927 1.0932 1.0974 1.0661 0.0022 0.0042 0.0175 0.0178 0.0633 0.0782 0.1051 0.0989 0.1441 0.2495 0.2464 0.1644 0.4294 0.3496 0.8712 0.7664 0.3366 0.3964 0.5742 1.0622 0.9823 1.6271 0.3041 0.9122 1.8832 1.1525 3.9954 3.5468 0.5681 0.9262 1.2451 1.8566 0.7415 0.7583 2.9942 1.1731 0.8200 2.0176 1.2903 1.3572 1.7245 0.9496 0.9113 0.9361 8.4875 1.1423 1.2528 1.3315 9.4714 1.2509 2.7049 2.1107 3.5819 2.7976 1.3672 10.2022 11.5723 5.4733 5.7894 5.9363 6.4384 6.3720 6.4595 6.4694 6.5723 7.0656 3.1611 0.5473 1.8259 4.9677 3.6840 1.0468 5.4612 2.8517 0.6099 7.1794 9.9511 9.2481 23.6654 7.1067 25.3939 9.6326 2.0921 13.6114 3.4051 0.5800 53.8788 3.5020 150.9281 16.2555 5.3071 28.6118 55.3211 20.5969 35.3527 11.2609 52.4581 97.1831 9.0131 3.9900 3.1655 34.0170 1.4682 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