Gaussian 09 GINC-KIMIK2076 CBGUSER 000193436 EM64L-G09RevD.01 22-Oct-2017 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 222.15429999999986 0 1 AuxInfo=1/0/N:12,13,9,10,14,11,8,15,7,5,6,3,4,2,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24SOO1O1OO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s2;s9s11;s10s11;s2;s5s6s14;s9;s10;s12;s13;s14;s14;s7;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3425.inp" -scrdir="/scratch/" chk=000193436.chk nprocshared=4 mem=3GB #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 000193436 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 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 3 4 7 8 11 14 15 24 15 22 23 9 10 12 16 13 17 12 13 18 19 15 20 21 1.4496 1.4493 1.7228 1.7186 1.3832 1.4368 1.3701 0.9985 1.2046 1.0175 1.0175 1.3989 1.4046 1.3966 1.0977 1.3892 1.0975 1.3989 1.4107 1.0898 1.0885 1.5209 1.1158 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 11 15 1 1 22 1 1 9 8 8 12 8 8 13 2 2 12 9 9 11 10 10 11 2 2 2 15 15 20 5 5 6 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 4 7 8 7 8 8 14 24 22 23 23 9 10 10 12 16 16 13 17 17 12 13 13 11 18 18 11 19 19 15 20 21 20 21 21 6 14 14 121.2546 105.4472 109.519 105.3774 109.6214 104.1197 119.6783 113.0383 117.9969 117.9626 108.9236 120.0894 119.6908 120.2168 120.6451 120.07 119.2807 120.4325 119.9114 119.6547 125.8323 111.7426 122.423 118.0541 120.0388 121.8279 118.2096 121.9105 119.8791 111.0797 101.2513 111.6635 111.4889 110.8227 110.1987 121.1533 108.856 129.9427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 7 7 14 14 11 11 11 24 24 1 1 10 10 1 1 9 9 8 8 16 16 8 8 17 17 2 2 13 13 2 2 12 12 2 2 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 14 14 14 15 15 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 22 23 22 23 22 23 9 10 9 10 9 10 12 13 15 20 21 6 14 12 16 12 16 13 17 13 17 11 18 11 18 11 19 11 19 9 18 9 18 10 19 10 19 5 6 5 6 5 6 -2.9851 131.2871 -132.351 1.9212 112.2891 -113.4387 -157.499 21.8765 -22.1996 157.1758 90.1323 -90.4923 -11.377 169.1375 80.3747 -161.1377 -43.8913 2.1572 179.8753 -179.2656 1.489 1.3623 -177.8832 179.2537 -1.1629 -1.3717 178.2118 -0.2794 -177.102 178.972 2.1494 0.3018 179.9889 -179.2827 0.4044 179.7496 -3.4879 -0.8165 175.946 -179.6883 0.618 0.8059 -178.8879 112.4169 -70.1303 0.3012 177.754 -122.8416 54.6112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 121 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5530 LenP2D= 18299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.38D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00814 0.00974 0.01407 0.01622 0.01825 0.01920 0.02088 0.02094 0.02114 0.02130 0.02147 0.02199 0.02234 0.02371 0.02591 0.04281 0.06636 0.07503 0.10644 0.10881 0.11786 0.12820 0.13716 0.15032 0.15918 0.15958 0.15993 0.16002 0.16171 0.16319 0.18500 0.18810 0.20589 0.21988 0.23411 0.23977 0.24930 0.25025 0.25621 0.26025 0.26983 0.27754 0.30994 0.32241 0.33041 0.33938 0.33966 0.34546 0.35008 0.39462 0.40771 0.42253 0.42389 0.43694 0.44739 0.45684 0.45905 0.47271 0.47804 0.48322 0.49305 0.51846 0.56544 0.96109 1.04323 RFO step: Lambda=-1.05343550D-07. 1 2 3 0.00140772 0.00000127 0.00000000 0.00000086 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.07924 3.08028 3.48897 3.53759 2.65343 2.74187 2.64792 1.88112 2.34773 1.95398 1.95414 2.64877 2.65842 2.66684 2.06837 2.65561 2.06781 2.67849 2.67932 2.06613 2.06598 2.89455 2.08328 2.09249 2.15881 1.85456 1.88180 1.84725 1.88173 1.81001 2.07912 1.91988 1.87993 1.87639 1.97238 2.06309 2.06717 2.15264 2.06737 2.09984 2.11555 2.05990 2.10422 2.11880 2.17588 1.99550 2.11175 2.08216 2.07452 2.12635 2.09232 2.11814 2.07272 1.96797 1.84004 1.96380 1.89102 1.91252 1.88401 2.16192 1.89264 2.22855 0.06813 2.19873 -2.25503 -0.12444 2.04960 -2.10299 -2.72336 0.39369 -0.35550 2.76154 1.59805 -1.56809 -0.01612 3.11524 1.35281 -2.87045 -0.82119 0.01963 -3.10932 3.12990 0.01895 0.01414 -3.09681 -3.13224 -0.01519 -0.01654 3.10052 0.00351 -3.11941 3.11417 -0.00875 0.00126 3.13818 -3.11558 0.02134 3.11245 -0.04839 -0.01827 3.10407 -3.11591 0.03023 0.01587 -3.12117 3.11577 -0.01256 1.08601 -2.04232 -0.96560 2.18925 -0.00006 -0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00006 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00010 0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00002 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00006 -0.00003 0.00016 0.00008 -0.00011 0.00007 0.00001 0.00003 0.00003 0.00007 0.00008 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00006 -0.00006 0.00004 -0.00003 -0.00001 0.00003 0.00006 0.00002 -0.00008 0.00006 -0.00006 -0.00023 -0.00016 -0.00035 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00006 0.00000 -0.00006 0.00004 -0.00011 0.00006 0.00003 -0.00002 -0.00002 0.00007 -0.00012 -0.00006 0.00016 0.00013 -0.00019 -0.00010 0.00026 -0.00016 0.00050 -0.00014 0.00051 -0.00013 0.00050 -0.00015 0.00000 -0.00005 0.00000 -0.00005 0.00003 -0.00002 0.00202 0.00194 -0.00058 -0.00042 -0.00076 -0.00036 -0.00059 0.00000 0.00002 0.00005 0.00007 0.00012 -0.00022 0.00007 -0.00028 0.00006 0.00057 0.00003 0.00054 -0.00029 -0.00022 0.00006 0.00012 -0.00036 -0.00089 -0.00028 -0.00081 0.00047 0.00041 0.00040 0.00034 0.00177 0.00152 0.00178 0.00153 0.00184 0.00159 -0.00006 -0.00003 0.00055 -0.00012 -0.00003 -0.00008 -0.00019 -0.00002 0.00001 0.00011 0.00010 -0.00003 0.00002 0.00001 0.00001 -0.00005 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00006 0.00006 0.00002 -0.00006 -0.00003 0.00007 0.00013 0.00002 -0.00016 0.00016 0.00002 -0.00067 -0.00058 -0.00062 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00014 -0.00002 0.00012 0.00012 0.00012 -0.00021 0.00004 -0.00018 0.00015 0.00121 -0.00025 0.00122 -0.00024 0.00121 -0.00025 0.00005 -0.00001 0.00005 -0.00002 0.00013 0.00006 0.00027 -0.00006 0.00045 0.00050 0.00030 -0.00005 -0.00026 -0.00003 -0.00006 0.00004 0.00001 -0.00021 0.00026 -0.00029 0.00019 0.00006 -0.00019 0.00009 -0.00016 0.00043 0.00023 -0.00005 -0.00024 -0.00025 0.00000 0.00010 0.00035 -0.00003 0.00016 -0.00035 -0.00016 -0.00106 -0.00128 -0.00103 -0.00125 -0.00091 -0.00114 -0.00012 -0.00006 0.00071 -0.00005 -0.00014 -0.00001 -0.00018 0.00002 0.00004 0.00018 0.00017 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00011 0.00000 0.00006 -0.00010 -0.00004 0.00011 0.00019 0.00004 -0.00024 0.00022 -0.00003 -0.00090 -0.00075 -0.00097 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00010 -0.00003 -0.00008 0.00005 -0.00009 0.00004 0.00006 0.00000 -0.00006 -0.00007 -0.00014 0.00005 0.00028 0.00025 -0.00040 -0.00006 0.00008 -0.00001 0.00171 -0.00040 0.00173 -0.00037 0.00171 -0.00040 0.00005 -0.00007 0.00005 -0.00007 0.00017 0.00005 0.00229 0.00189 -0.00013 0.00008 -0.00045 -0.00040 -0.00086 -0.00003 -0.00004 0.00009 0.00009 -0.00009 0.00003 -0.00022 -0.00009 0.00011 0.00037 0.00012 0.00038 0.00014 0.00001 0.00001 -0.00012 -0.00062 -0.00089 -0.00019 -0.00046 0.00044 0.00057 0.00005 0.00018 0.00072 0.00024 0.00075 0.00028 0.00093 0.00045 3.07912 3.08022 3.48968 3.53755 2.65329 2.74187 2.64774 1.88113 2.34777 1.95416 1.95431 2.64873 2.65843 2.66684 2.06838 2.65559 2.06781 2.67846 2.67936 2.06612 2.06599 2.89444 2.08328 2.09255 2.15872 1.85452 1.88190 1.84744 1.88178 1.80977 2.07934 1.91985 1.87903 1.87564 1.97141 2.06307 2.06721 2.15263 2.06737 2.09984 2.11555 2.05988 2.10424 2.11880 2.17599 1.99548 2.11167 2.08221 2.07443 2.12639 2.09238 2.11814 2.07266 1.96789 1.83990 1.96385 1.89130 1.91277 1.88361 2.16185 1.89272 2.22854 0.06984 2.19833 -2.25330 -0.12482 2.05131 -2.10339 -2.72331 0.39362 -0.35546 2.76147 1.59821 -1.56804 -0.01383 3.11712 1.35268 -2.87036 -0.82164 0.01923 -3.11018 3.12986 0.01891 0.01423 -3.09672 -3.13234 -0.01515 -0.01676 3.10043 0.00363 -3.11903 3.11429 -0.00837 0.00141 3.13819 -3.11556 0.02122 3.11183 -0.04928 -0.01845 3.10362 -3.11547 0.03081 0.01592 -3.12099 3.11649 -0.01232 1.08676 -2.04205 -0.96467 2.18971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000019 0.005736 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.523082e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 3 4 7 8 11 14 15 24 15 22 23 9 10 12 16 13 17 12 13 18 19 15 20 21 1.6295 1.63 1.8463 1.872 1.4041 1.4509 1.4012 0.9954 1.2424 1.034 1.0341 1.4017 1.4068 1.4112 1.0945 1.4053 1.0942 1.4174 1.4178 1.0933 1.0933 1.5317 1.1024 1.1073 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 11 15 1 1 22 1 1 9 8 8 12 8 8 13 2 2 12 9 9 11 10 10 11 2 2 2 15 15 20 5 5 6 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 4 7 8 7 8 8 14 24 22 23 23 9 10 10 12 16 16 13 17 17 12 13 13 11 18 18 11 19 19 15 20 21 20 21 21 6 14 14 123.6909 106.2586 107.8189 105.8399 107.8154 103.7062 119.125 110.0009 107.7119 107.5092 113.009 118.2065 118.4401 123.3374 118.4516 120.3122 121.2123 118.0234 120.5627 121.3985 124.6689 114.3339 120.9946 119.2989 118.8613 121.8309 119.8812 121.3603 118.7579 112.7561 105.4267 112.5173 108.3477 109.5792 107.946 123.8686 108.4402 127.6867 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 3 3 4 4 7 7 14 14 11 11 11 24 24 1 1 10 10 1 1 9 9 8 8 16 16 8 8 17 17 2 2 13 13 2 2 12 12 2 2 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 14 14 14 15 15 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 22 23 22 23 22 23 9 10 9 10 9 10 12 13 15 20 21 6 14 12 16 12 16 13 17 13 17 11 18 11 18 11 19 11 19 9 18 9 18 10 19 10 19 5 6 5 6 5 3.9037 125.9777 -129.204 -7.13 117.4336 -120.4924 -156.0372 22.5566 -20.3689 158.2248 91.5613 -89.8449 -0.9239 178.4901 77.5101 -164.4646 -47.0507 1.1249 -178.151 179.3299 1.0859 0.81 -177.434 -179.4643 -0.8701 -0.9476 177.6466 0.2013 -178.7288 178.4287 -0.5013 0.0723 179.8047 -178.5094 1.2229 178.3304 -2.7725 -1.0467 177.8504 -178.5286 1.7321 0.9091 -178.8302 178.5205 -0.7198 62.2237 -117.0165 -55.325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 0.74090 1.22759 0.97468 1.00660 1.15782 0.38480 1.80075 1.80106 1.79756 0.20795 0.20679 0.20911 0.76354 0.76769 0.71543 0.45933 0.18969 0.45704 1.13229 0.85936 0.94425 0.89916 1.00377 1.15238 1.29573 0.16639 0.33015 0.45713 1.13253 0.85906 0.95670 1.01605 1.20475 1.01716 1.19223 0.43662 0.30996 0.44183 1.13253 0.85906 0.95668 1.01654 1.24499 1.02750 1.14181 0.46307 0.32432 0.39988 1.13233 0.85941 0.95441 0.87066 1.06657 1.24415 1.15039 0.27082 0.48432 0.37347 1.13246 0.85920 0.97703 0.82694 1.24399 1.03040 1.13510 0.38595 0.30220 0.29454 1.15926 0.83118 0.82517 0.79989 1.12552 0.97971 1.00681 0.49679 0.25376 0.34075 1.17418 0.81394 0.74723 0.53491 0.85734 0.94984 0.88444 -0.10399 0.03559 0.23780 1.17437 0.81398 0.75259 0.56116 0.91679 0.94540 0.75479 -0.02043 0.13325 0.20052 1.17437 0.81404 0.75494 0.52830 0.93608 0.93201 0.75103 0.02284 0.08565 0.19012 1.17446 0.81398 0.78370 0.28814 0.76945 0.96746 0.80611 -0.04483 -0.10038 0.18115 1.17428 0.81410 0.75034 0.51165 0.93287 0.92297 0.80208 0.04016 0.10760 0.23957 1.17432 0.81408 0.75128 0.54451 0.91641 0.93153 0.79331 0.04145 0.15870 0.22947 1.17432 0.81415 0.74811 0.64745 0.86427 0.85673 0.90453 0.13727 0.13446 0.11793 1.17459 0.81401 0.81608 0.18490 0.80096 0.78278 0.88638 0.07234 0.13767 0.11525 0.50787 0.21762 0.50835 0.21431 0.50989 0.21006 0.51155 0.21830 0.50270 0.22504 0.50839 0.25654 0.48809 0.16761 0.48799 0.16726 0.46781 0.14810 -4.9576 0.8459 4.1225 6.5029 -86.3640 -93.7647 -97.1121 -2.6251 17.9577 2.2937 6.0496 -1.3511 -4.6985 -2.6251 17.9577 2.2937 -198.5253 -28.7872 24.2796 -43.5983 37.0349 59.4656 -61.1645 -9.6315 23.7089 2.7850 -4705.2761 -585.4020 -383.8989 92.6128 660.7591 175.2462 71.9281 79.7311 76.0329 -1014.4247 -849.6993 -180.2416 7.2257 54.2555 41.1946 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:12,13,9,10,14,11,8,15,7,5,6,3,4,2,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24SOO1O1OO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s2;s9s11;s10s11;s2;s5s6s14;s9;s10;s12;s13;s14;s14;s7;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.044042 0.000000 1.629464 6.698683 0.000000 1.630014 6.749137 2.873810 0.000000 8.398261 3.680408 9.366536 8.440908 0.000000 7.010838 2.874500 7.703360 7.171019 2.333918 0.000000 1.846284 6.725580 2.783611 2.776432 9.231015 8.177301 0.000000 1.872014 4.172541 2.833105 2.833468 6.697566 5.345516 2.924223 0.000000 2.819490 3.760132 4.078520 3.088751 5.638899 4.572400 3.700885 1.401668 0.000000 2.826977 3.675537 3.104460 4.092610 6.783764 5.281415 3.689526 1.406773 2.472042 0.000000 4.644602 1.404133 5.371418 5.367656 4.428081 3.292032 5.397432 2.772636 2.440963 2.443443 0.000000 4.136329 2.498959 5.215385 4.480424 4.346642 3.439002 4.913605 2.416819 1.411229 2.847922 1.417395 0.000000 4.133450 2.371182 4.488658 5.215542 5.755328 4.338871 4.896670 2.410703 2.838256 1.405290 1.417837 2.467594 0.000000 6.943851 1.450937 7.799797 7.390593 2.380634 2.493272 7.587057 5.103050 4.327518 4.900451 2.461704 2.918429 3.716150 0.000000 7.306269 2.484098 8.148521 7.508003 1.401218 1.242365 8.230913 5.551408 4.650062 5.506057 3.191543 3.327595 4.446978 1.531731 0.000000 2.925181 4.676662 4.392637 2.615822 5.987027 5.105570 3.736199 2.170557 1.094536 3.454076 3.443456 2.188716 3.932094 5.015710 5.177335 0.000000 2.940257 4.555415 2.650412 4.419009 7.798434 6.192040 3.716876 2.177574 3.454834 1.094240 3.445444 3.941576 2.185056 5.867445 6.485995 4.342798 0.000000 4.981794 2.802331 6.174566 5.048760 3.580021 3.148226 5.699197 3.404458 2.162527 3.940920 2.199794 1.093348 3.466636 2.640645 2.829729 2.506284 5.034227 0.000000 5.010583 2.542957 5.106393 6.202504 6.124470 4.691929 5.701416 3.417100 3.931042 2.183846 2.167262 3.445596 1.093271 3.992979 4.798994 5.024937 2.544412 4.356604 0.000000 7.907405 2.042436 8.691584 8.440788 2.637628 3.155412 8.466379 6.048323 5.364926 5.689960 3.322486 3.967848 4.399512 1.102427 2.150499 6.083895 6.580342 3.717095 4.439437 0.000000 6.802028 2.135856 7.844785 7.145700 2.604084 3.214388 7.254542 5.040027 4.096054 5.066245 2.717816 2.751121 4.055619 1.107300 2.170037 4.636216 6.090030 2.246130 4.512234 1.787097 0.000000 2.374766 7.313592 2.681751 3.488818 10.049458 8.894643 1.034002 3.565329 4.551068 4.037274 6.014454 5.712231 5.304269 8.291523 8.986343 4.693976 3.779687 6.572792 5.969336 9.121326 8.028037 0.000000 2.372110 7.376901 3.473190 2.671066 9.577516 8.649782 1.034087 3.586839 4.082465 4.558317 6.045434 5.356245 5.718697 8.100413 8.676701 3.836708 4.684908 6.000066 6.592191 9.017734 7.665493 1.724639 0.000000 8.826768 4.441251 9.768396 8.743663 0.995443 2.436027 9.791496 7.199685 6.123355 7.344289 5.093055 4.925120 6.380510 3.264881 1.976988 6.385544 8.345866 4.140836 6.766167 3.543578 3.539892 10.624454 10.104254 0.000000 1.3577495 0.2141054 0.2029629 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= 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 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= 5504 LenP2D= 18083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.07D-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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1137.39271008745 -1137.33504389600 0.057666191450 -1137.78546627603 -0.450422380029 -1137.75180519004 0.033661085989 -1137.91444648344 -0.162641293404 -1137.95437330540 -0.039926821961 -1137.95871458883 -0.004341283429 -1137.95924796294 -0.000533374111 -1137.95930336953 -0.000055406594 -1137.95930522190 -0.000001852361 -1137.95927159634 0.000033625551 -1137.95927144198 0.000000154362 -1137.95927182853 -0.000000386546 -1137.95927193211 -0.000000103578 -1137.95927194723 -0.000000015124 -1137.95927194813 -0.000000000901 -1137.95927194820 -0.000000000070 -1137.95927194821 -0.000000000012 -1137.95927194822 -0.000000000004 -1137.95927195 19 1.135535897748e+03 -4.912352973903e+03 1.522116491747e+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= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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. -1.95046223e+00 3.32807348e-01 1.62191162e+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 -0.037042765 0.009572772 0.105486412 -0.000442059 -0.008064099 -0.000529029 0.067100292 -0.160825322 -0.053850034 0.024242971 0.152677002 -0.097581508 -0.028011570 -0.011050912 0.000452879 0.043743069 0.038589442 -0.042597740 0.020294803 0.008477383 0.041569437 -0.060049436 -0.006852372 0.009597529 0.007740391 0.013991244 -0.001566585 0.011981142 -0.013606240 0.001038118 -0.000400811 -0.014129439 0.002090860 -0.002247009 0.005657442 0.000318155 0.002968331 0.003906813 -0.002433877 -0.012141641 -0.006120904 0.013661702 -0.034199334 -0.023638627 0.036661179 0.000643332 -0.001979351 -0.000214141 0.000367891 0.001831121 -0.000580610 -0.000263226 0.000557280 -0.000543097 -0.001933624 -0.001701213 0.000812424 0.001833298 0.013169650 -0.006034963 -0.000011137 0.001386894 -0.000855719 -0.002670272 -0.013663024 -0.001659342 -0.005995549 0.011538262 -0.005342061 0.004492915 0.000276197 0.002100011 0.160825322 0.036586817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1138.03517313209 -1138.03525853963 -0.000085407538 -1138.03525832265 0.000000216980 -1138.03525890044 -0.000000577789 -1138.03519322056 0.000065679886 -1138.03519250259 0.000000717962 -1138.03519334591 -0.000000843319 -1138.03519344538 -0.000000099472 -1138.03519351123 -0.000000065844 -1138.03519351653 -0.000000005302 -1138.03519351672 -0.000000000194 -1138.03519351675 -0.000000000025 -1138.03519351676 -0.000000000009 -1138.03519352 13 1.133732196488e+03 -4.836335952311e+03 1.485503474020e+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= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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. (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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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 0.97780 1.00513 1.14721 0.58262 1.79818 1.79704 1.79540 0.20929 0.20757 0.20993 0.71205 0.71592 0.67313 0.51257 0.26440 0.47528 1.13232 0.85935 0.94539 0.90363 0.98191 1.15313 1.29980 0.17202 0.33939 0.45967 1.13287 0.85890 0.97980 1.01420 1.18817 0.90107 1.17153 0.48187 0.33658 0.47589 1.13287 0.85890 0.97958 1.01414 1.24643 0.88728 1.12770 0.51160 0.33491 0.45008 1.13237 0.85939 0.95394 0.88627 1.14243 1.14875 1.15436 0.37672 0.38589 0.37285 1.13257 0.85910 0.98273 0.85218 1.13199 1.12881 1.10552 0.38307 0.38146 0.23757 1.15966 0.83075 0.85808 0.86661 1.07545 0.96642 0.93165 0.44315 0.21238 0.37353 1.17441 0.81393 0.74852 0.58469 0.78031 0.94119 0.86330 -0.07143 -0.01393 0.24203 1.17438 0.81402 0.75413 0.55985 0.90404 0.95067 0.75744 -0.02283 0.13951 0.20319 1.17439 0.81407 0.75639 0.53509 0.93025 0.92888 0.75352 0.04865 0.06412 0.19669 1.17449 0.81403 0.78234 0.29270 0.76835 0.95294 0.80041 -0.05620 -0.10647 0.17661 1.17431 0.81414 0.74927 0.51652 0.91894 0.91130 0.80797 0.07715 0.08502 0.25684 1.17434 0.81410 0.75155 0.55452 0.90397 0.93404 0.78920 0.03471 0.16080 0.23143 1.17433 0.81415 0.74659 0.64289 0.84976 0.85988 0.91037 0.13681 0.13995 0.12424 1.17469 0.81403 0.81458 0.22019 0.75772 0.75461 0.91319 0.12718 0.13459 0.09595 0.50666 0.21067 0.50701 0.20832 0.51444 0.23992 0.50923 0.22418 0.50626 0.20741 0.50596 0.24477 0.48634 0.18048 0.48612 0.17957 0.46975 0.13988 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 0.948084 -0.246622 -0.540883 -0.543475 -0.412955 -0.194999 -0.717684 -0.063017 -0.234414 -0.202058 0.400803 -0.311482 -0.348646 -0.398974 0.193285 0.282674 0.284671 0.245643 0.266587 0.286326 0.249265 0.333185 0.334311 0.390374 0.00000 -1.71705334e+00 6.82144542e-01 1.67939541e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3643 1.7338 4.2686 6.3462 -83.9765 -91.1222 -103.1776 -5.8722 15.1158 -2.3288 8.7822 1.6366 -10.4188 -5.8722 15.1158 -2.3288 -170.3264 -17.9312 27.9368 -54.8516 39.2901 71.6635 -56.2684 -0.6727 12.9480 21.5536 -4719.8349 -612.1704 -471.7145 83.2546 568.9298 74.8573 43.9433 19.3854 57.6607 -1012.3305 -979.4256 -185.3694 -64.2430 102.9462 -1.5518 0 -1138.0351935 6.676E-9 2.891E-5 6.5293657,1.2167526,-7.7461183,-4.3658191,11.2382381,-1.7314055 C01 [X(C8H9N1O5S1)] -1.7170533 0.6821445 1.6793954 @ 0.000048419 -0.000018712 -0.000078142 0.000019061 0.000055388 0.000027870 -0.000021978 0.000046696 0.000026202 -0.000001390 -0.000037678 0.000006290 0.000051784 -0.000046929 -0.000013797 -0.000007033 0.000029296 -0.000009304 -0.000073227 -0.000017982 0.000077767 -0.000020545 0.000020402 0.000015372 0.000019784 -0.000011070 0.000001829 -0.000013319 -0.000017412 0.000000467 -0.000051142 0.000006370 -0.000018145 0.000002459 -0.000022117 0.000025970 0.000026863 0.000006176 -0.000002814 0.000019483 -0.000005298 -0.000067988 -0.000067021 -0.000029788 0.000005994 0.000002093 -0.000000774 -0.000002960 -0.000001746 -0.000000655 0.000006128 0.000015349 -0.000002002 -0.000010553 -0.000009174 0.000000246 0.000000784 0.000012458 0.000021845 0.000025080 -0.000015045 0.000004707 0.000039665 0.000033158 0.000002234 -0.000030056 0.000025930 -0.000001720 -0.000021115 0.000004782 0.000018778 -0.000004543 222.15429999999986 AuxInfo=1/0/N:12,13,9,10,14,11,8,15,7,5,6,3,4,2,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24SOO1O1OO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s2;s9s11;s10s11;s2;s5s6s14;s9;s10;s12;s13;s14;s14;s7;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000193436 EM64L-G09RevD.01 22-Oct-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:12,13,9,10,14,11,8,15,7,5,6,3,4,2,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24SOO1O1OO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s2;s9s11;s10s11;s2;s5s6s14;s9;s10;s12;s13;s14;s14;s7;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4362.inp" -scrdir="/scratch/" chk=000193436-Freq.chk nprocshared=4 mem=3GB #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 000193436 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| 0.000115 0.000040 0.066175 0.021751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.488688e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1079.0650816764 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:12,13,9,10,14,11,8,15,7,5,6,3,4,2,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24SOO1O1OO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s2;s9s11;s10s11;s2;s5s6s14;s9;s10;s12;s13;s14;s14;s7;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.044042 0.000000 1.629464 6.698684 0.000000 1.630014 6.749137 2.873810 0.000000 8.398261 3.680408 9.366537 8.440909 0.000000 7.010837 2.874499 7.703360 7.171019 2.333919 0.000000 1.846283 6.725580 2.783611 2.776432 9.231015 8.177301 0.000000 1.872013 4.172542 2.833105 2.833469 6.697567 5.345516 2.924222 0.000000 2.819490 3.760132 4.078521 3.088751 5.638899 4.572400 3.700884 1.401669 0.000000 2.826976 3.675538 3.104460 4.092610 6.783765 5.281415 3.689525 1.406772 2.472043 0.000000 4.644602 1.404133 5.371418 5.367656 4.428081 3.292031 5.397432 2.772636 2.440963 2.443443 0.000000 4.136328 2.498960 5.215386 4.480424 4.346642 3.439002 4.913605 2.416819 1.411229 2.847922 1.417395 0.000000 4.133450 2.371183 4.488659 5.215543 5.755328 4.338871 4.896670 2.410704 2.838257 1.405290 1.417837 2.467595 0.000000 6.943850 1.450936 7.799797 7.390593 2.380634 2.493272 7.587056 5.103050 4.327518 4.900451 2.461704 2.918429 3.716150 0.000000 7.306268 2.484097 8.148521 7.508003 1.401219 1.242366 8.230912 5.551408 4.650062 5.506057 3.191543 3.327595 4.446977 1.531731 0.000000 2.925180 4.676662 4.392637 2.615823 5.987027 5.105570 3.736198 2.170557 1.094535 3.454076 3.443456 2.188715 3.932094 5.015710 5.177335 0.000000 2.940256 4.555415 2.650412 4.419009 7.798434 6.192039 3.716876 2.177573 3.454834 1.094240 3.445444 3.941576 2.185056 5.867445 6.485995 4.342797 0.000000 4.981794 2.802332 6.174566 5.048760 3.580022 3.148227 5.699197 3.404459 2.162528 3.940920 2.199794 1.093349 3.466637 2.640645 2.829729 2.506283 5.034227 0.000000 5.010583 2.542957 5.106394 6.202504 6.124470 4.691929 5.701416 3.417100 3.931042 2.183846 2.167262 3.445596 1.093271 3.992978 4.798993 5.024936 2.544412 4.356604 0.000000 7.907404 2.042435 8.691584 8.440788 2.637628 3.155412 8.466378 6.048323 5.364926 5.689960 3.322486 3.967848 4.399511 1.102427 2.150498 6.083895 6.580342 3.717095 4.439437 0.000000 6.802028 2.135856 7.844785 7.145701 2.604084 3.214388 7.254542 5.040027 4.096055 5.066245 2.717816 2.751121 4.055619 1.107299 2.170036 4.636217 6.090030 2.246131 4.512233 1.787096 0.000000 2.374767 7.313592 2.681751 3.488819 10.049459 8.894643 1.034003 3.565329 4.551068 4.037273 6.014454 5.712231 5.304269 8.291523 8.986343 4.693976 3.779687 6.572792 5.969336 9.121326 8.028038 0.000000 2.372110 7.376902 3.473190 2.671066 9.577517 8.649782 1.034086 3.586839 4.082465 4.558317 6.045434 5.356245 5.718698 8.100413 8.676701 3.836708 4.684908 6.000067 6.592191 9.017734 7.665493 1.724639 0.000000 8.826768 4.441250 9.768396 8.743663 0.995443 2.436027 9.791495 7.199686 6.123355 7.344289 5.093054 4.925120 6.380510 3.264880 1.976989 6.385543 8.345865 4.140835 6.766166 3.543578 3.539891 10.624454 10.104254 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:12,13,9,10,14,11,8,15,7,5,6,3,4,2,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24SOO1O1OO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s2;s9s11;s10s11;s2;s5s6s14;s9;s10;s12;s13;s14;s14;s7;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3577496 0.2141054 0.2029629 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= 5504 LenP2D= 18083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.07D-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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1137.41232447670 -1136.94850287693 0.463821599763 -1137.51812933332 -0.569626456383 -1137.74926597372 -0.231136640402 -1138.01027065579 -0.261004682066 -1138.01393458774 -0.003663931954 -1138.03110939516 -0.017174807416 -1138.03443065638 -0.003321261224 -1138.03522209311 -0.000791436732 -1138.03526740486 -0.000045311749 -1138.03527460453 -0.000007199668 -1138.03522512789 0.000049476639 -1138.03522301890 0.000002108995 -1138.03522553842 -0.000002519523 -1138.03522545550 0.000000082915 -1138.03522557460 -0.000000119093 -1138.03522558773 -0.000000013133 -1138.03522558895 -0.000000001221 -1138.03522558904 -0.000000000090 -1138.03522558905 -0.000000000007 -1138.03522559 20 1.133732000392e+03 -4.836335591834e+03 1.485503284177e+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= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093521. 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= 3.38D+02 9.69D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.28D-15 1.33D-09 XBig12= 1.85D+02 3.38D+00. 72 vectors produced by pass 2 Test12= 9.28D-15 1.33D-09 XBig12= 5.61D-01 1.46D-01. 72 vectors produced by pass 3 Test12= 9.28D-15 1.33D-09 XBig12= 4.81D-04 2.09D-03. 63 vectors produced by pass 4 Test12= 9.28D-15 1.33D-09 XBig12= 1.57D-07 3.56D-05. 13 vectors produced by pass 5 Test12= 9.28D-15 1.33D-09 XBig12= 1.29D-11 3.36D-07. 3 vectors produced by pass 6 Test12= 9.28D-15 1.33D-09 XBig12= 2.33D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.223 -1.338 124.051 8.340 -8.374 93.461 312.077 -7.920 300.945 41.553 -37.238 202.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1016.900S 2017-10-22T13:46:53.000+02:00 -88.31096 -18.83943 -18.82650 -18.79844 -18.76856 -18.76853 -14.03233 -10.06769 -10.00145 -9.99823 -9.96212 -9.94445 -9.94252 -9.93924 -9.93324 -7.90170 -5.92134 -5.92026 -5.91876 -1.04749 -1.00570 -0.98209 -0.96861 -0.88613 -0.82003 -0.81387 -0.74156 -0.71429 -0.70202 -0.63918 -0.60140 -0.58331 -0.54971 -0.51473 -0.48972 -0.48374 -0.48002 -0.47192 -0.45089 -0.44338 -0.43557 -0.42314 -0.40922 -0.39689 -0.39057 -0.38333 -0.37949 -0.36366 -0.34718 -0.31878 -0.31239 -0.30580 -0.27534 -0.26551 -0.25893 -0.25476 -0.24541 -0.24351 -0.24043 -0.22319 -0.08648 -0.08104 -0.07568 -0.06699 -0.01924 -0.00290 0.00222 0.00795 0.03675 0.05514 0.06749 0.07774 0.09163 0.11878 0.12237 0.12320 0.13098 0.13740 0.14487 0.16563 0.17816 0.19175 0.20752 0.22155 0.23864 0.26229 0.27020 0.28405 0.29256 0.29430 0.31187 0.31557 0.32767 0.33610 0.33721 0.35736 0.36544 0.37688 0.37951 0.39394 0.39739 0.40978 0.42344 0.42509 0.42854 0.43923 0.44544 0.46696 0.47679 0.50278 0.53413 0.54701 0.55325 0.57313 0.58448 0.59147 0.60021 0.62293 0.62505 0.63560 0.64402 0.68769 0.69689 0.70188 0.72859 0.74028 0.77623 0.78423 0.80556 0.82694 0.83033 0.83289 0.85008 0.86925 0.88229 0.89158 0.90368 0.93067 0.93721 0.97140 0.97705 0.99836 1.02501 1.03472 1.05817 1.11413 1.11560 1.17189 1.19749 1.27676 1.34202 1.39703 1.44008 1.52476 1.55267 1.65136 1.77781 5.03545 5.05242 5.09551 7.34736 22.24376 22.33514 22.49822 22.52744 22.54539 22.59791 22.68119 22.74946 31.37919 41.41880 41.42834 41.43787 41.49535 41.53362 191.58706 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 0.947982 -0.246616 -0.540833 -0.543465 -0.412983 -0.195026 -0.717645 -0.063044 -0.234480 -0.202019 0.400606 -0.311360 -0.348647 -0.398881 0.193327 0.282732 0.284704 0.245646 0.266614 0.286307 0.249237 0.333185 0.334305 0.390353 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 0.947982 -0.246616 -0.540833 -0.543465 -0.022630 -0.195026 -0.050155 -0.063044 0.048252 0.082685 0.400606 -0.065714 -0.082034 0.136664 0.193327 0.00000 1.75703481e+00 1.27331227e-01 1.76889802e+00 1.91223331e+02 -1.33848782e+00 1.24050628e+02 8.33959520e+00 -8.37399835e+00 9.34614609e+01 -1.1568 -0.0014 0.0008 0.0018 6.6422 10.4929 18.6958 26.9668 39.7329 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 18.5538 26.8964 39.7142 59.4779 83.1845 109.1122 126.3960 167.4187 209.1664 241.9618 247.9719 268.6614 295.3796 330.4910 367.3085 374.9438 415.1789 423.1042 471.2114 486.3467 508.6178 527.9731 585.7155 607.2304 626.4687 634.1974 721.5204 762.8182 794.5949 812.6834 813.6504 830.9181 844.3506 907.0748 953.1164 972.5854 986.5645 1002.9926 1011.7175 1052.5123 1056.2394 1070.8755 1118.7909 1175.3256 1210.1650 1239.0812 1266.5068 1290.0437 1358.4077 1391.4025 1411.5056 1446.8395 1470.0440 1532.8131 1589.9387 1604.5572 1692.1176 3002.6009 3091.2805 3154.3790 3159.9658 3172.5018 3181.6339 3362.2879 3520.8778 3529.8022 6.1346 7.2966 6.5916 4.5097 6.9389 1.5685 5.6634 6.2804 5.5761 4.6264 9.0652 2.5978 10.1977 5.8405 6.0675 6.1867 2.9371 9.4370 3.9599 1.8348 4.1867 2.8835 4.9516 6.4812 1.5939 4.8211 3.4169 5.1697 3.1813 2.4972 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