Gaussian 09 GINC-KIMIK2031 CBGUSER 000226310 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.18419999999992 0 1 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s4;s1;s6;s6;s7s8;s7s9;s4;s4;s12;s13s14;s8;s9;s10;s11;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9776.inp" -scrdir="/scratch/" chk=000226310.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226310 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 2 3 5 7 6 12 13 24 25 8 9 10 11 10 16 11 17 18 19 14 20 15 21 15 22 23 1.4562 1.4563 1.7086 1.7461 1.3827 1.3774 1.3773 1.0274 1.0274 1.3948 1.3949 1.3948 1.3948 1.395 1.0842 1.3949 1.0842 1.0865 1.0864 1.3775 1.0801 1.3775 1.0801 1.4168 1.0808 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 5 6 6 12 1 1 24 4 4 8 1 1 10 6 6 10 6 6 11 7 7 8 7 7 9 4 4 14 4 4 15 12 12 15 13 13 14 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 5 7 5 7 7 12 13 13 24 25 25 8 9 9 10 11 11 10 16 16 11 17 17 8 18 18 9 19 19 14 20 20 15 21 21 15 22 22 14 23 23 119.7821 108.8235 108.3897 108.714 108.5187 100.9797 125.6044 125.6231 108.7724 117.6566 117.6494 113.8618 120.0087 119.9838 120.0075 119.9973 120.0008 120.0019 119.9923 123.7287 116.279 119.9961 123.7315 116.2723 120.0022 121.1886 118.8079 120.0 121.1915 118.8072 108.2397 123.719 128.0413 108.2379 123.7281 128.034 107.3728 125.6442 126.983 107.3773 125.6432 126.9795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 2 2 3 3 7 7 2 2 3 3 5 5 12 12 13 13 6 6 13 13 6 6 12 12 4 4 9 9 4 4 8 8 1 1 11 11 1 1 10 10 6 6 16 16 6 6 17 17 4 4 20 20 4 4 21 21 12 12 22 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 24 25 24 25 24 25 10 11 10 11 10 11 8 9 8 9 14 20 14 20 15 21 15 21 10 16 10 16 11 17 11 17 8 18 8 18 9 19 9 19 7 18 7 18 7 19 7 19 15 22 15 22 14 23 14 23 13 23 13 23 -5.0356 137.1623 -137.0669 5.131 108.8966 -108.9055 -155.7367 24.2535 -24.1789 155.8113 90.0046 -90.0053 0.0011 -179.96 179.868 -0.093 179.9224 -0.0974 0.0366 -179.9832 -179.9143 0.075 -0.0286 179.9608 -179.9518 0.1426 0.0093 -179.8964 179.9612 -0.1536 0.0001 179.8854 179.9995 -0.413 0.0093 179.5968 -179.9901 0.4215 0.0001 -179.5883 -0.014 -179.6113 179.8985 0.3012 -0.0048 179.5933 -179.8984 -0.3002 -0.0301 179.9815 179.9908 0.0024 0.0097 -179.9923 -179.9791 0.019 0.0127 -179.9854 -179.9991 0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5832 LenP2D= 19409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.25D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00537 0.01080 0.01182 0.01618 0.01763 0.01961 0.01989 0.02091 0.02101 0.02132 0.02135 0.02156 0.02164 0.02167 0.02192 0.02221 0.02267 0.02323 0.04205 0.05099 0.10042 0.10221 0.10620 0.12429 0.13717 0.14947 0.15899 0.15941 0.15951 0.15994 0.15995 0.15999 0.16011 0.16052 0.16886 0.18807 0.21996 0.22002 0.22839 0.24339 0.24977 0.24999 0.25015 0.26059 0.26831 0.35226 0.35280 0.35481 0.35582 0.35889 0.35956 0.35983 0.36199 0.38314 0.40192 0.41486 0.42322 0.42654 0.43183 0.43429 0.46134 0.46490 0.46524 0.46779 0.48961 0.49290 0.49628 0.54884 0.93198 RFO step: Lambda=-3.60546391D-07. 1 2 0.00066082 0.00000028 0.00000044 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D56 D57 D58 D59 D60 3.07854 3.07842 3.48337 3.54432 2.68904 2.66447 2.66447 1.95394 1.95392 2.68568 2.68548 2.65251 2.65236 2.65994 2.06643 2.66004 2.06640 2.06827 2.06817 2.63345 2.05458 2.63337 2.05449 2.73070 2.05744 2.05743 2.16011 1.85409 1.87788 1.85473 1.87817 1.80917 2.19488 2.19602 1.89228 1.88163 1.88223 1.97449 2.09563 2.09661 2.09091 2.06650 2.06616 2.15023 2.09977 2.09621 2.08665 2.09977 2.09664 2.08640 2.06275 2.10188 2.11777 2.06279 2.10243 2.11792 1.88839 2.11833 2.27398 1.88835 2.11877 2.27348 1.87778 2.19132 2.21402 1.87790 2.19115 2.21405 0.09581 2.23330 -2.23366 -0.09616 2.07239 -2.07331 -2.73688 0.37944 -0.37317 2.74315 1.58699 -1.57988 -0.45601 2.69489 2.68436 -0.44792 -3.13843 -0.06523 0.00420 3.07741 -3.13726 -0.06537 0.00329 3.07518 3.13481 -0.04302 -0.01606 3.08929 3.13664 -0.03449 0.00433 3.11639 3.11791 0.01858 0.00290 -3.09644 -3.12936 0.00198 -0.01434 3.11700 0.01245 3.11138 -3.09310 0.00583 0.01042 -3.12082 -3.10181 0.05013 -0.00978 3.12018 -3.07481 0.05515 -0.00922 3.11915 -3.07283 0.05555 0.01182 -3.11633 -3.11794 0.03709 0.00015 0.00019 0.00006 -0.00018 0.00006 -0.00004 -0.00005 -0.00006 -0.00006 -0.00004 -0.00008 -0.00004 -0.00004 0.00003 -0.00002 0.00003 -0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00008 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00013 0.00014 -0.00028 -0.00013 0.00016 0.00001 0.00003 -0.00007 -0.00007 0.00005 0.00007 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00006 0.00000 0.00000 0.00004 -0.00004 0.00005 -0.00004 -0.00010 0.00000 0.00000 0.00006 0.00000 -0.00006 -0.00003 -0.00006 0.00011 -0.00002 0.00011 -0.00008 0.00039 0.00036 0.00024 -0.00005 0.00009 -0.00004 -0.00009 -0.00007 0.00017 0.00005 0.00007 -0.00012 0.00004 0.00010 -0.00014 -0.00011 0.00004 0.00007 -0.00011 0.00005 0.00006 0.00006 -0.00001 -0.00001 0.00004 0.00001 -0.00004 -0.00001 0.00006 -0.00005 0.00000 0.00006 -0.00006 -0.00031 0.00042 -0.00036 0.00036 -0.00033 0.00040 0.00000 0.00017 -0.00002 0.00016 -0.00002 0.00015 -0.00074 -0.00088 -0.00066 -0.00079 -0.00018 0.00024 -0.00026 0.00016 0.00002 0.00017 0.00010 0.00024 -0.00004 0.00000 0.00009 0.00014 0.00015 0.00013 0.00001 0.00000 0.00019 -0.00002 0.00001 -0.00019 -0.00008 0.00007 0.00009 0.00024 -0.00011 0.00010 -0.00015 0.00005 -0.00011 -0.00026 -0.00010 -0.00025 0.00031 0.00018 -0.00016 -0.00029 0.00009 0.00004 -0.00007 -0.00012 -0.00025 -0.00020 -0.00012 -0.00007 0.00039 0.00043 0.00056 -0.00114 0.00008 -0.00009 -0.00012 -0.00001 0.00000 -0.00011 -0.00023 -0.00002 -0.00002 0.00008 -0.00002 0.00008 0.00003 -0.00010 -0.00010 -0.00003 -0.00005 -0.00002 -0.00001 -0.00012 -0.00002 -0.00002 -0.00012 0.00008 0.00014 0.00001 0.00006 -0.00020 -0.00001 -0.00022 0.00023 -0.00043 -0.00054 -0.00059 0.00018 -0.00023 0.00006 -0.00002 0.00006 -0.00005 0.00001 0.00018 -0.00017 -0.00002 0.00016 -0.00013 -0.00003 -0.00004 0.00006 0.00002 0.00001 -0.00003 -0.00018 0.00023 0.00006 -0.00018 0.00017 0.00010 0.00006 0.00004 -0.00011 0.00007 0.00004 -0.00010 0.00077 -0.00050 0.00085 -0.00042 0.00087 -0.00040 0.00045 0.00038 0.00046 0.00039 0.00040 0.00033 0.00016 0.00029 0.00068 0.00080 0.00013 0.00159 -0.00031 0.00115 -0.00013 0.00110 0.00031 0.00155 -0.00022 0.00024 -0.00034 0.00011 -0.00003 0.00042 0.00010 0.00055 0.00008 0.00022 0.00015 0.00029 -0.00032 0.00015 -0.00039 0.00007 0.00022 0.00008 -0.00024 -0.00038 0.00026 -0.00021 -0.00019 -0.00066 0.00019 0.00017 -0.00145 -0.00147 -0.00020 0.00029 -0.00158 -0.00109 0.00001 -0.00049 0.00003 -0.00047 0.00052 0.00057 0.00028 -0.00126 0.00024 -0.00008 -0.00009 -0.00008 -0.00007 -0.00006 -0.00016 -0.00004 -0.00003 0.00007 -0.00007 0.00007 -0.00003 -0.00010 -0.00010 0.00001 -0.00009 0.00002 -0.00005 -0.00022 -0.00002 -0.00002 -0.00006 0.00008 0.00008 -0.00002 0.00000 -0.00009 -0.00004 -0.00012 0.00015 -0.00004 -0.00018 -0.00034 0.00013 -0.00014 0.00001 -0.00011 -0.00001 0.00012 0.00006 0.00025 -0.00029 0.00002 0.00026 -0.00027 -0.00014 0.00001 0.00013 -0.00008 0.00006 0.00003 -0.00013 0.00021 0.00005 -0.00014 0.00018 0.00006 0.00005 0.00011 -0.00016 0.00007 0.00010 -0.00016 0.00045 -0.00009 0.00049 -0.00006 0.00054 0.00000 0.00046 0.00056 0.00044 0.00054 0.00038 0.00048 -0.00058 -0.00059 0.00002 0.00001 -0.00005 0.00182 -0.00057 0.00131 -0.00010 0.00127 0.00041 0.00179 -0.00026 0.00024 -0.00025 0.00025 0.00012 0.00056 0.00011 0.00055 0.00027 0.00020 0.00016 0.00010 -0.00040 0.00021 -0.00030 0.00031 0.00011 0.00018 -0.00039 -0.00033 0.00015 -0.00046 -0.00029 -0.00091 0.00050 0.00035 -0.00161 -0.00176 -0.00010 0.00033 -0.00165 -0.00121 -0.00024 -0.00069 -0.00009 -0.00054 3.07907 3.07899 3.48364 3.54306 2.68928 2.66439 2.66438 1.95386 1.95385 2.68562 2.68532 2.65247 2.65233 2.66001 2.06636 2.66011 2.06637 2.06818 2.06807 2.63346 2.05449 2.63340 2.05444 2.73048 2.05741 2.05741 2.16005 1.85417 1.87796 1.85471 1.87816 1.80908 2.19484 2.19591 1.89243 1.88158 1.88206 1.97414 2.09576 2.09647 2.09092 2.06639 2.06615 2.15035 2.09983 2.09645 2.08636 2.09979 2.09690 2.08613 2.06261 2.10188 2.11790 2.06270 2.10249 2.11795 1.88826 2.11854 2.27403 1.88821 2.11895 2.27354 1.87783 2.19143 2.21385 1.87797 2.19125 2.21389 0.09627 2.23322 -2.23317 -0.09622 2.07292 -2.07331 -2.73642 0.38000 -0.37273 2.74369 1.58736 -1.57941 -0.45659 2.69430 2.68439 -0.44790 -3.13849 -0.06340 0.00363 3.07871 -3.13736 -0.06410 0.00371 3.07696 3.13455 -0.04278 -0.01631 3.08954 3.13676 -0.03394 0.00444 3.11693 3.11818 0.01878 0.00306 -3.09634 -3.12976 0.00219 -0.01464 3.11732 0.01256 3.11156 -3.09349 0.00550 0.01057 -3.12129 -3.10210 0.04923 -0.00928 3.12053 -3.07642 0.05339 -0.00933 3.11948 -3.07447 0.05434 0.01158 -3.11702 -3.11804 0.03655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000036 0.002338 0.000661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.374580e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 2 3 5 7 6 12 13 24 25 8 9 10 11 10 16 11 17 18 19 14 20 15 21 15 22 23 1.6291 1.629 1.8433 1.8756 1.423 1.41 1.41 1.034 1.034 1.4212 1.4211 1.4036 1.4036 1.4076 1.0935 1.4076 1.0935 1.0945 1.0944 1.3936 1.0872 1.3935 1.0872 1.445 1.0887 1.0887 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 5 6 6 12 1 1 24 4 4 8 1 1 10 6 6 10 6 6 11 7 7 8 7 7 9 4 4 14 4 4 15 12 12 15 13 13 14 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 5 7 5 7 7 12 13 13 24 25 25 8 9 9 10 11 11 10 16 16 11 17 17 8 18 18 9 19 19 14 20 20 15 21 21 15 22 22 14 23 23 123.7649 106.2314 107.5947 106.2681 107.6112 103.6578 125.7572 125.8229 108.4199 107.8092 107.8439 113.1297 120.0708 120.127 119.8001 118.402 118.3821 123.199 120.3079 120.1038 119.556 120.3078 120.1288 119.542 118.1868 120.4286 121.339 118.189 120.4603 121.348 108.1968 121.3715 130.2892 108.1945 121.3964 130.2611 107.5888 125.5536 126.8538 107.5957 125.5439 126.8555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 2 2 3 3 7 7 2 2 3 3 5 5 12 12 13 13 6 6 13 13 6 6 12 12 4 4 9 9 4 4 8 8 1 1 11 11 1 1 10 10 6 6 16 16 6 6 17 17 4 4 20 20 4 4 21 21 12 12 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 24 25 24 25 24 25 10 11 10 11 10 11 8 9 8 9 14 20 14 20 15 21 15 21 10 16 10 16 11 17 11 17 8 18 8 18 9 19 9 19 7 18 7 18 7 19 7 19 15 22 15 22 14 23 14 23 13 23 13 5.4896 127.9588 -127.9791 -5.5098 118.7389 -118.7918 -156.8114 21.7404 -21.381 157.1708 90.9276 -90.5206 -26.1276 154.4059 153.8027 -25.6638 -179.819 -3.7372 0.2405 176.3223 -179.7517 -3.7457 0.1887 176.1948 179.6114 -2.4649 -0.9204 177.0034 179.7161 -1.9762 0.2482 178.5559 178.6433 1.0644 0.166 -177.4129 -179.2993 0.1134 -0.8217 178.591 0.7134 178.2692 -177.2217 0.3341 0.5971 -178.8101 -177.7205 2.8723 -0.5601 178.7733 -176.1735 3.1599 -0.5284 178.7142 -176.06 3.1826 0.6772 -178.5526 -178.645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.18419999999992 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s4;s1;s6;s6;s7s8;s7s9;s4;s4;s12;s13s14;s8;s9;s10;s11;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456173 0.000000 1.456301 2.519502 0.000000 5.918403 6.525626 6.528565 0.000000 1.708569 2.577820 2.576172 6.465528 0.000000 4.535750 5.182743 5.185468 1.382653 5.142499 0.000000 1.746113 2.602624 2.604808 4.172289 2.665435 2.789636 0.000000 4.024047 4.988369 4.338302 2.405432 4.648730 1.394769 2.416034 0.000000 4.023984 4.335403 4.990690 2.405227 4.648750 1.394882 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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 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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3.5519 4.5379 -103.8412 -87.0274 -98.9477 0.0017 17.8468 -0.0069 -7.2358 9.5780 -2.3423 0.0017 17.8468 -0.0069 -154.7551 0.0224 2.1975 -56.6482 -0.0208 82.6207 -1.9679 -0.0006 8.7920 -0.0155 -5368.4714 -557.3888 -237.8134 -0.2380 352.3342 0.0689 -0.0204 23.6376 0.0030 -1014.2239 -931.9505 -150.5518 0.0767 36.5708 -0.0052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.18419999999992 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s4;s1;s6;s6;s7s8;s7s9;s4;s4;s12;s13s14;s8;s9;s10;s11;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629096 0.000000 1.629028 2.873608 0.000000 6.086252 6.753815 6.754305 0.000000 1.843318 2.780382 2.780994 6.779960 0.000000 4.663294 5.379651 5.380351 1.422976 5.418176 0.000000 1.875574 2.831779 2.832022 4.210828 2.923746 2.787852 0.000000 4.137520 5.209432 4.480875 2.464005 4.912465 1.421199 2.412050 0.000000 4.137441 4.482935 5.212360 2.464613 4.904017 1.421096 2.412058 2.459016 0.000000 2.827096 4.083640 3.095624 3.751990 3.698078 2.453592 1.403649 1.407577 2.837902 0.000000 2.826748 3.096193 4.084731 3.752428 3.693507 2.453551 1.403571 2.837814 1.407633 2.469356 0.000000 7.005883 7.874442 7.488000 1.409978 7.551300 2.521457 5.162764 3.008445 3.757566 4.399540 4.945743 0.000000 7.003764 7.407475 7.798154 1.409977 7.777591 2.522195 5.164564 3.755875 3.009153 4.945311 4.401078 2.287450 0.000000 8.271388 9.017709 8.807699 2.270958 8.843754 3.648032 6.404207 4.338949 4.693446 5.734045 6.008687 1.393562 2.290733 0.000000 8.270162 8.764194 8.974743 2.270892 8.968480 3.648290 6.405062 4.691371 4.340425 6.007467 5.735691 2.290663 1.393522 1.445023 0.000000 4.993253 6.175470 5.062623 2.698218 5.713143 2.185068 3.405640 1.093506 3.450536 2.166915 3.930577 2.730871 4.040250 4.061385 4.698429 0.000000 4.993485 5.074889 6.187100 2.699531 5.677571 2.185234 3.405658 3.451064 1.093494 3.931071 2.166804 4.045482 2.729418 4.703521 4.063189 4.356944 0.000000 2.936344 4.404527 2.631859 4.647226 3.732229 3.453971 2.173535 2.186702 3.931723 1.094482 3.452283 5.090296 5.899325 6.452718 6.872688 2.516277 5.025034 0.000000 2.936260 2.638211 4.409165 4.647871 3.715372 3.454007 2.173758 3.931853 2.186803 3.452701 1.094430 5.904850 5.086962 6.877184 6.452439 5.024322 2.516652 4.342012 0.000000 6.838085 7.897874 7.168814 2.183164 7.251694 2.817422 5.087605 2.808388 4.153676 4.121755 5.140295 1.087235 3.315635 2.254684 3.358926 2.266788 4.646253 4.632791 6.165439 0.000000 6.834046 7.001057 7.746175 2.183385 7.712523 2.819066 5.091513 4.151988 2.808651 5.140656 4.124166 3.315662 1.087188 3.358814 2.254353 4.639409 2.259741 6.156526 4.624027 4.290983 0.000000 9.214560 10.034000 9.674344 3.322189 9.718376 4.654654 7.363705 5.196443 5.749387 6.595083 7.042112 2.211747 3.344247 1.088748 2.271712 4.759702 5.769643 7.223096 7.928924 2.730678 4.388516 0.000000 9.212325 9.596970 9.958435 3.322077 9.938695 4.655002 7.365074 5.746817 5.197915 7.040687 6.597075 3.344182 2.211612 2.271725 1.088743 5.763085 4.760756 7.922297 7.221383 4.388701 2.730050 2.751245 0.000000 2.373351 2.681047 3.486002 7.398290 1.033979 6.049228 3.576130 5.721202 5.328710 4.557315 4.058139 8.262968 8.279280 9.502752 9.513873 6.593914 5.959162 4.695313 3.796164 8.045139 8.108812 10.409923 10.435777 0.000000 2.373810 3.485700 2.682570 7.399190 1.033972 6.050236 3.576865 5.338468 5.713932 4.063810 4.553760 8.044913 8.492665 9.384312 9.631681 5.998064 6.560582 3.815749 4.680873 7.624650 8.506689 10.203982 10.637885 1.725727 0.000000 1.8104784 0.2215704 0.2088382 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= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5769 LenP2D= 19066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.49D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1043.37620945826 -1043.34522107883 0.030988379424 -1043.76694356041 -0.421722481575 -1043.78030695429 -0.013363393881 -1043.91216824776 -0.131861293474 -1043.91808192272 -0.005913674958 -1043.92007236538 -0.001990442661 -1043.92029272006 -0.000220354675 -1043.92029948581 -0.000006765758 -1043.92030106934 -0.000001583525 -1043.92024027723 0.000060792110 -1043.92024059125 -0.000000314019 -1043.92024049202 0.000000099228 -1043.92024061522 -0.000000123202 -1043.92024061712 -0.000000001894 -1043.92024061757 -0.000000000448 -1043.92024061766 -0.000000000092 -1043.92024061766 0.000000000002 -1043.92024061765 0.000000000002 -1043.92024062 19 1.041794450951e+03 -4.591344625666e+03 1.435650560606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 983040000 MDV= 856017867 LenX= 856017867 LenY= 855985742 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11114697e+00 6.81104197e-04 1.39741515e+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 25 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.066450859 0.000241041 0.085519325 0.053838124 -0.150283242 -0.061476991 0.053895928 0.149993272 -0.061506761 0.000675368 0.000097160 -0.000136496 0.021612793 -0.000111384 0.048014345 0.001342895 -0.000112638 -0.000086206 -0.042525577 0.000152429 -0.001238867 0.013881328 0.012760537 -0.000294809 0.013811998 -0.012729605 -0.000252871 0.000917268 0.007407470 0.001331302 0.000994206 -0.007419127 0.001314219 -0.006375780 0.023640831 0.000222534 -0.006427252 -0.023693251 0.000183138 -0.013597059 0.013736758 0.000209239 -0.013643715 -0.013783532 0.000238750 -0.006489549 0.002000651 -0.000021349 -0.006483680 -0.001958171 -0.000012694 0.005228920 0.003609504 -0.001711278 0.005232700 -0.003603824 -0.001717182 0.002759664 0.002259681 -0.000099292 0.002760410 -0.002237335 -0.000103851 -0.004139911 0.003496651 0.000026450 -0.004095881 -0.003468815 0.000026285 -0.003377083 0.000223735 -0.004194168 -0.003345258 -0.000218795 -0.004232769 0.150283242 0.032219906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1043.98703389070 -1043.98705846580 -0.000024575098 -1043.98704132535 0.000017140456 -1043.98706335708 -0.000022031735 -1043.98706409396 -0.000000736880 -1043.98706409731 -0.000000003353 -1043.98706410964 -0.000000012327 -1043.98706411047 -0.000000000827 -1043.98706411051 -0.000000000040 -1043.98706411050 0.000000000006 -1043.98706411 10 1.039897618747e+03 -4.510648753738e+03 1.396778656299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 983040000 MDV= 856017867 LenX= 856017867 LenY= 855985742 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 V V V V -88.315897 -18.773382 -18.773350 -14.074444 -14.036957 -9.987433 -9.968600 -9.948255 -9.948152 -9.942338 -9.942282 -9.936556 -9.936473 -9.905763 -9.905535 -7.906641 -5.926282 -5.925216 -5.923689 -0.987215 -0.926544 -0.891216 -0.825087 -0.820835 -0.759304 -0.719090 -0.700640 -0.672912 -0.640115 -0.592747 -0.578899 -0.531123 -0.527350 -0.511028 -0.491601 -0.483562 -0.455958 -0.450790 -0.434267 -0.416694 -0.413602 -0.401129 -0.399338 -0.392297 -0.377027 -0.358834 -0.354449 -0.348160 -0.340910 -0.281521 -0.279853 -0.265026 -0.259295 -0.250251 -0.248351 -0.240177 -0.217073 -0.204969 -0.093605 -0.087206 -0.073981 -0.037081 -0.009150 -0.005779 0.003496 0.022580 0.050584 0.070045 0.073484 0.092166 0.104777 0.116222 0.118430 0.123625 0.127765 0.136376 0.153356 0.163593 0.165873 0.176298 0.199849 0.225194 0.231597 0.234184 0.250343 0.267873 0.270439 0.278504 0.294321 0.305871 0.314489 0.317087 0.335866 0.342332 0.344990 0.349133 0.358150 0.365294 0.371821 0.373306 0.376460 0.389827 0.394591 0.403111 0.408453 0.419690 0.423220 0.429448 0.433044 0.438121 0.455259 0.476403 0.502973 0.523813 0.529584 0.547400 0.568080 0.575120 0.590791 0.596792 0.598585 0.610972 0.622772 0.624618 0.635213 0.684348 0.702438 0.703932 0.726416 0.779442 0.780224 0.803639 0.822096 0.827465 0.834190 0.873971 0.888156 0.889781 0.924340 0.925953 0.943083 0.949369 0.967824 1.014582 1.022798 1.024653 1.035224 1.093375 1.116301 1.143544 1.194727 1.200473 1.233213 1.324306 1.394196 1.411239 1.413539 1.461332 1.525782 5.030994 5.047274 5.090959 7.347878 22.246240 22.377470 22.459491 22.511044 22.540315 22.595825 22.608527 22.685918 22.720244 22.745848 31.374187 31.485628 41.424542 41.433252 191.588440 121.098361 29.118927 29.118925 22.045169 22.047641 15.956684 15.953070 15.954181 15.954658 15.953994 15.954783 15.956487 15.956557 15.956688 15.955822 18.407753 17.470004 17.476289 17.477324 2.554506 1.854486 2.839083 2.040065 1.592222 1.670995 1.614506 1.915271 1.655260 2.377251 1.492935 1.937719 1.313533 1.508768 1.322314 1.646436 1.420706 2.200150 1.420130 1.345723 1.204364 1.508247 2.073384 1.248695 1.775454 1.689385 1.355099 1.098701 1.343388 1.401877 1.206827 1.950060 1.195891 2.117656 2.253358 2.343446 1.942127 1.501667 1.203805 2.340142 2.776979 1.401990 2.366201 2.756328 2.073494 2.760190 1.445540 1.266006 1.416976 1.805322 1.295370 1.344953 1.790842 1.406315 1.230757 1.226806 1.478229 1.287518 1.624128 1.464871 1.293367 1.262781 1.215086 1.631701 1.221398 1.571300 1.136652 1.346488 1.685573 1.686722 1.453836 1.490804 1.505470 1.706277 1.657358 1.371614 1.239455 1.824656 1.754562 2.136613 1.950928 1.967280 1.823864 1.758223 1.818884 2.497785 1.613412 2.029018 2.072809 1.982392 2.233345 2.110586 1.694429 2.293268 2.072059 2.420470 2.254821 2.420774 2.416012 3.012734 2.528326 2.528135 2.837848 2.356664 2.319092 2.611973 2.668586 2.540159 2.499160 2.164499 2.547048 2.704413 2.611945 2.624836 2.564785 2.591781 2.845554 2.892491 2.802063 2.869352 2.762782 2.818888 2.815662 3.307089 3.060466 3.085675 2.845667 3.045197 2.918508 3.420550 2.586720 2.605516 2.687879 2.707849 2.794364 4.778733 2.965166 3.197524 3.949527 4.666445 13.820267 13.869086 13.881005 29.744206 57.407523 57.403508 57.401060 57.409419 57.407326 57.394484 57.400441 57.398070 57.385313 57.384277 80.077863 80.072244 105.855616 105.853849 495.371470 1.039897618747D+03 PT3629S 2018-01-12T03:33:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N N C C C C C C C C C C H H H H H H H H H H 1.122294 -0.558760 -0.558853 -0.165010 -0.822147 0.562603 -0.136352 -0.346290 -0.346228 -0.245539 -0.244924 -0.185819 -0.185847 -0.315175 -0.315148 0.243961 0.243925 0.276612 0.276665 0.244359 0.244377 0.251464 0.251421 0.354135 0.354274 0.00000 -9.98743 -9.96860 -9.94825 -9.94815 -9.94234 -9.94228 -9.93656 -9.93647 -9.90576 -9.90553 -7.90664 -5.92628 -5.92522 -5.92369 -0.98721 -0.92654 -0.89122 -0.82509 -0.82084 -0.75930 -0.71909 -0.70064 -0.67291 -0.64011 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|25 H 1S|2S 0.74104 1.22737 0.97783 1.00508 1.14661 0.58421 1.79835 1.79704 1.79524 0.20920 0.20751 0.21007 0.71472 0.71641 0.67021 0.52248 0.25798 0.47034 1.13287 0.85890 0.97995 1.01395 1.21695 0.85035 1.19371 0.49538 0.30895 0.48866 1.13287 0.85890 0.97992 1.01404 1.21317 0.91943 1.12841 0.49365 0.35118 0.44831 1.15919 0.83103 0.83038 0.71998 0.97903 1.00649 1.10655 0.07748 0.12764 0.38232 1.15966 0.83076 0.85760 0.86525 1.12806 0.96914 0.87855 0.50769 0.21340 0.30699 1.17439 0.81412 0.77007 0.30203 0.82240 0.95148 0.79947 -0.10558 -0.22090 0.17861 1.17443 0.81391 0.74964 0.58858 0.77419 0.94725 0.85872 -0.07517 -0.00874 0.24127 1.17434 0.81408 0.75062 0.55150 0.91831 0.92484 0.78433 0.05825 0.13231 0.24110 1.17434 0.81408 0.75057 0.55153 0.91903 0.92462 0.78395 0.06012 0.12929 0.24195 1.17438 0.81403 0.75422 0.55692 0.92485 0.93850 0.75121 0.00112 0.10532 0.20859 1.17438 0.81403 0.75423 0.55653 0.92369 0.94173 0.74905 -0.00200 0.10880 0.20859 1.17435 0.81432 0.75874 0.44616 0.88224 0.86228 0.85801 0.01714 0.12574 0.24816 1.17435 0.81432 0.75878 0.44623 0.87856 0.86597 0.85801 0.01543 0.12687 0.24784 1.17437 0.81426 0.75071 0.53022 0.92227 0.88931 0.80960 0.10235 0.06848 0.23905 1.17437 0.81426 0.75072 0.53018 0.92350 0.88814 0.80953 0.10546 0.06561 0.23865 0.51298 0.23071 0.51305 0.23165 0.50660 0.20891 0.50668 0.20952 0.51335 0.23458 0.51331 0.23466 0.51244 0.24005 0.51242 0.23994 0.48579 0.17860 0.48578 0.17858 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N N C C C C C C C C C C H H H H H H H H H H 0.948338 -0.539653 -0.539876 -0.220094 -0.717089 0.513911 -0.064073 -0.349699 -0.349481 -0.229139 -0.229028 -0.187121 -0.186347 -0.300613 -0.300429 0.256311 0.255302 0.284489 0.283798 0.252072 0.252023 0.247509 0.247639 0.335616 0.335633 0.00000 -1.07969402e+00 1.56012016e-01 1.11306035e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7443 0.3965 2.8291 3.9614 -100.8912 -89.0923 -100.9711 2.3651 16.4822 1.4098 -3.9063 7.8925 -3.9862 2.3651 16.4822 1.4098 -132.3473 10.0004 -10.0417 -58.3111 13.3456 82.2421 -12.3559 -0.6214 5.7559 -7.7234 -5494.8770 -597.7942 -299.0531 72.0037 375.1628 37.0173 -2.7737 -36.6196 -9.6278 -1098.9007 -1005.6101 -155.5901 50.0335 22.2803 -3.5266 0 -1043.9870641 5.489E-9 7.105E-5 -2.90426,5.8679144,-2.9636545,1.7583656,12.2541145,1.0481816 C01 [X(C10H10N2O2S1)] -1.079694 0.156012 1.1130603 @ -0.000290985 -0.000029832 0.000069717 0.000041331 -0.000141229 -0.000041986 0.000055949 0.000150929 -0.000098476 -0.000186641 0.000001609 -0.000041843 0.000063604 0.000004781 0.000070649 0.000165649 -0.000011618 0.000007798 0.000076238 -0.000003700 0.000008752 -0.000093841 -0.000073689 -0.000028039 -0.000133053 0.000096371 0.000035668 0.000101881 0.000053273 -0.000014241 0.000100068 -0.000042836 -0.000024247 0.000061027 -0.000040985 0.000158586 0.000067565 0.000023711 -0.000075928 0.000013913 -0.000056000 -0.000043556 0.000012822 0.000075927 0.000013891 0.000038134 0.000000527 0.000000722 0.000029335 -0.000013763 -0.000010154 -0.000012923 -0.000035618 -0.000006494 -0.000023375 0.000031520 0.000025888 -0.000016904 0.000010723 -0.000077984 -0.000011505 -0.000016849 0.000073998 -0.000001634 -0.000018857 -0.000000289 -0.000003908 0.000017546 0.000012678 -0.000023474 0.000067410 -0.000008363 -0.000029273 -0.000049350 -0.000006749 212.18419999999992 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s4;s1;s6;s6;s7s8;s7s9;s4;s4;s12;s13s14;s8;s9;s10;s11;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000226310 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.18419999999992 0 1 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s4;s1;s6;s6;s7s8;s7s9;s4;s4;s12;s13s14;s8;s9;s10;s11;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10844.inp" -scrdir="/scratch/" chk=000226310-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 000226310 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000280 0.000071 0.103860 0.028808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.426037e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1029.9853710347 178 412 178 58 58 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.18419999999992 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s4;s1;s6;s6;s7s8;s7s9;s4;s4;s12;s13s14;s8;s9;s10;s11;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629096 0.000000 1.629028 2.873609 0.000000 6.086252 6.753815 6.754305 0.000000 1.843318 2.780382 2.780994 6.779960 0.000000 4.663295 5.379651 5.380351 1.422976 5.418177 0.000000 1.875574 2.831779 2.832022 4.210828 2.923746 2.787853 0.000000 4.137520 5.209432 4.480875 2.464005 4.912466 1.421199 2.412050 0.000000 4.137442 4.482935 5.212360 2.464613 4.904017 1.421096 2.412058 2.459016 0.000000 2.827097 4.083641 3.095624 3.751990 3.698078 2.453593 1.403650 1.407578 2.837902 0.000000 2.826748 3.096192 4.084732 3.752428 3.693507 2.453551 1.403571 2.837814 1.407633 2.469356 0.000000 7.005884 7.874442 7.487999 1.409979 7.551300 2.521457 5.162764 3.008445 3.757567 4.399540 4.945743 0.000000 7.003764 7.407475 7.798154 1.409977 7.777591 2.522195 5.164564 3.755874 3.009153 4.945311 4.401078 2.287450 0.000000 8.271389 9.017709 8.807699 2.270959 8.843754 3.648031 6.404208 4.338949 4.693446 5.734045 6.008687 1.393562 2.290733 0.000000 8.270162 8.764194 8.974743 2.270892 8.968480 3.648289 6.405062 4.691371 4.340425 6.007467 5.735691 2.290664 1.393522 1.445023 0.000000 4.993253 6.175470 5.062623 2.698218 5.713143 2.185068 3.405640 1.093506 3.450535 2.166914 3.930577 2.730870 4.040249 4.061385 4.698429 0.000000 4.993485 5.074888 6.187100 2.699531 5.677571 2.185233 3.405657 3.451064 1.093493 3.931071 2.166803 4.045482 2.729417 4.703521 4.063189 4.356943 0.000000 2.936344 4.404528 2.631859 4.647226 3.732229 3.453971 2.173535 2.186703 3.931723 1.094482 3.452283 5.090296 5.899324 6.452718 6.872688 2.516277 5.025033 0.000000 2.936261 2.638211 4.409166 4.647870 3.715373 3.454006 2.173758 3.931853 2.186803 3.452701 1.094429 5.904850 5.086961 6.877183 6.452439 5.024321 2.516651 4.342012 0.000000 6.838086 7.897874 7.168814 2.183165 7.251694 2.817422 5.087606 2.808388 4.153676 4.121755 5.140295 1.087235 3.315635 2.254684 3.358926 2.266789 4.646253 4.632791 6.165439 0.000000 6.834046 7.001058 7.746175 2.183384 7.712523 2.819066 5.091514 4.151988 2.808652 5.140657 4.124166 3.315662 1.087187 3.358813 2.254353 4.639409 2.259741 6.156526 4.624027 4.290983 0.000000 9.214560 10.034000 9.674343 3.322189 9.718376 4.654654 7.363706 5.196442 5.749387 6.595083 7.042112 2.211747 3.344247 1.088748 2.271712 4.759702 5.769643 7.223096 7.928923 2.730678 4.388515 0.000000 9.212326 9.596971 9.958436 3.322078 9.938696 4.655002 7.365075 5.746818 5.197916 7.040688 6.597076 3.344183 2.211612 2.271725 1.088744 5.763085 4.760757 7.922298 7.221383 4.388702 2.730050 2.751245 0.000000 2.373351 2.681047 3.486003 7.398290 1.033979 6.049228 3.576130 5.721202 5.328710 4.557315 4.058139 8.262968 8.279280 9.502752 9.513873 6.593913 5.959162 4.695313 3.796164 8.045139 8.108813 10.409923 10.435778 0.000000 2.373810 3.485699 2.682570 7.399189 1.033972 6.050236 3.576865 5.338468 5.713932 4.063810 4.553760 8.044913 8.492665 9.384312 9.631680 5.998063 6.560581 3.815748 4.680873 7.624650 8.506689 10.203982 10.637886 1.725726 0.000000 C10H10N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.18419999999992 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s4;s1;s6;s6;s7s8;s7s9;s4;s4;s12;s13s14;s8;s9;s10;s11;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8104780 0.2215704 0.2088382 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= 6555 NPrTT= 33240 LenC2= 5769 LenP2D= 19066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.49D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1043.40218726487 -1042.99634474754 0.405842517329 -1043.46467727718 -0.468332529641 -1043.48985189067 -0.025174613484 -1043.94998884260 -0.460136951928 -1043.97377041450 -0.023781571907 -1043.98519177876 -0.011421364253 -1043.98651776825 -0.001325989494 -1043.98687415354 -0.000356385295 -1043.98697711674 -0.000102963200 -1043.98698801047 -0.000010893721 -1043.98708351442 -0.000095503956 -1043.98708249003 0.000001024395 -1043.98708378987 -0.000001299845 -1043.98708386549 -0.000000075618 -1043.98708391293 -0.000000047444 -1043.98708391929 -0.000000006355 -1043.98708392024 -0.000000000953 -1043.98708392027 -0.000000000032 -1043.98708392030 -0.000000000023 -1043.98708392 20 1.039897476656e+03 -4.510648386871e+03 1.396778455260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781496. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 5.67D+02 1.46D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 2.05D+02 3.64D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 6.01D-01 1.39D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 3.79D-04 2.67D-03. 64 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 1.39D-07 5.20D-05. 10 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 1.35D-11 3.48D-07. 3 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 1.99D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 377 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.461 0.538 142.865 -2.281 -0.749 82.788 430.131 -1.060 361.048 9.035 6.330 160.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1143.400S 2018-01-12T03:38:12.000+01:00 -88.31590 -18.77338 -18.77335 -14.07445 -14.03696 -9.98744 -9.96860 -9.94826 -9.94815 -9.94234 -9.94228 -9.93656 -9.93647 -9.90577 -9.90554 -7.90664 -5.92629 -5.92522 -5.92369 -0.98722 -0.92655 -0.89122 -0.82509 -0.82084 -0.75931 -0.71909 -0.70064 -0.67291 -0.64012 -0.59275 -0.57890 -0.53112 -0.52735 -0.51103 -0.49160 -0.48356 -0.45596 -0.45079 -0.43427 -0.41669 -0.41360 -0.40113 -0.39934 -0.39230 -0.37703 -0.35884 -0.35445 -0.34816 -0.34091 -0.28152 -0.27985 -0.26503 -0.25930 -0.25025 -0.24835 -0.24018 -0.21707 -0.20497 -0.09361 -0.08721 -0.07398 -0.03708 -0.00915 -0.00578 0.00348 0.02258 0.05058 0.07004 0.07348 0.09216 0.10478 0.11622 0.11843 0.12363 0.12776 0.13637 0.15335 0.16359 0.16587 0.17629 0.19985 0.22519 0.23158 0.23416 0.25034 0.26785 0.27042 0.27849 0.29431 0.30587 0.31448 0.31708 0.33586 0.34233 0.34497 0.34912 0.35815 0.36529 0.37182 0.37330 0.37645 0.38983 0.39458 0.40310 0.40845 0.41968 0.42322 0.42944 0.43303 0.43812 0.45525 0.47640 0.50298 0.52382 0.52957 0.54740 0.56808 0.57512 0.59079 0.59680 0.59859 0.61097 0.62277 0.62462 0.63521 0.68434 0.70244 0.70392 0.72641 0.77943 0.78022 0.80364 0.82209 0.82746 0.83418 0.87397 0.88815 0.88977 0.92434 0.92595 0.94308 0.94936 0.96781 1.01457 1.02280 1.02464 1.03520 1.09336 1.11630 1.14354 1.19473 1.20047 1.23321 1.32429 1.39419 1.41123 1.41354 1.46134 1.52578 5.03100 5.04727 5.09095 7.34787 22.24624 22.37747 22.45949 22.51104 22.54031 22.59582 22.60853 22.68592 22.72024 22.74585 31.37419 31.48563 41.42454 41.43325 191.58843 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N N C C C C C C C C C C H H H H H H H H H H 0.948328 -0.539632 -0.539867 -0.220090 -0.717067 0.513891 -0.064205 -0.349703 -0.349489 -0.229135 -0.228924 -0.187156 -0.186375 -0.300623 -0.300402 0.256328 0.255318 0.284483 0.283791 0.252087 0.252039 0.247522 0.247635 0.335612 0.335632 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 N N C C C C C C C C C C 0.948328 -0.539632 -0.539867 -0.220090 -0.045822 0.513891 -0.064205 -0.093375 -0.094171 0.055348 0.054867 0.064931 0.065664 -0.053101 -0.052766 0.00000 1.05919459e+00 -1.87653265e-01 1.12776675e+00 2.55460771e+02 5.37916520e-01 1.42865039e+02 -2.28142593e+00 -7.48993892e-01 8.27877634e+01 -6.8207 -1.0175 -0.0008 0.0022 0.0023 6.8782 18.5647 51.7953 65.8789 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5344 51.7792 65.8768 94.9875 106.8777 126.4564 169.7752 196.8366 217.5047 269.7292 297.6184 343.0941 372.1946 379.7212 413.7565 446.5756 464.0493 487.2089 539.5096 602.9564 613.3960 624.6635 690.5438 697.1606 726.1620 733.7884 795.0253 808.8796 832.4022 836.1951 848.2624 859.7906 885.6651 908.3785 908.7404 964.8676 975.6104 989.6977 1014.3169 1057.3103 1071.3423 1073.5298 1077.8452 1117.9691 1121.8282 1188.4136 1254.0463 1282.2414 1305.4243 1332.8410 1389.6635 1406.2242 1415.9166 1465.5762 1496.2046 1528.6087 1535.1356 1595.3223 1602.6455 3155.6962 3156.0390 3172.9100 3175.9401 3210.1430 3222.5294 3240.4409 3252.4956 3363.4227 3530.7910 3.9627 5.8629 2.9868 6.5690 1.5902 5.5353 5.7433 8.7566 6.7603 2.4728 8.6894 6.4583 8.0652 5.9564 2.9467 4.0878 7.0198 4.2109 2.9461 2.8126 4.7209 3.9852 1.3420 5.5602 1.4163 2.6623 2.7508 2.9390 1.2481 1.3273 1.6478 5.4367 1.3537 4.0583 3.9424 1.3599 1.3834 4.7330 1.8149 2.5613 1.4801 1.2836 1.9606 1.6777 1.3515 1.1279 1.5679 1.8203 1.5714 3.1453 10.1859 3.6741 3.4668 3.2146 3.2196 4.6222 1.0851 7.7612 6.1577 1.0888 1.0886 1.0965 1.0973 1.0890 1.0938 1.1011 1.1111 1.0414 1.1000 0.0008 0.0093 0.0076 0.0349 0.0107 0.0522 0.0975 0.1999 0.1884 0.1060 0.4535 0.4479 0.6583 0.5060 0.2972 0.4803 0.8906 0.5889 0.5052 0.6025 1.0465 0.9162 0.3770 1.5922 0.4400 0.8446 1.0244 1.1330 0.5095 0.5468 0.6986 2.3679 0.6256 1.9730 1.9182 0.7459 0.7758 2.7315 1.1001 1.6870 1.0009 0.8716 1.3420 1.2355 1.0021 0.9386 1.4528 1.7633 1.5777 3.2921 11.5896 4.2806 4.0950 4.0681 4.2466 6.3635 1.5066 11.6380 9.3184 6.3882 6.3884 6.5038 6.5213 6.6117 6.6927 6.8121 6.9251 6.9412 8.0798 0.9581 1.0268 5.7915 2.6548 34.4606 1.4079 1.4587 3.2313 2.2903 3.9753 2.2820 0.1828 76.6486 3.0615 5.0766 5.8853 51.2764 122.5013 81.0117 3.1058 3.9847 6.1049 1.3944 8.4233 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