Gaussian 09 GINC-KIMIK2131 CBGUSER 000035151 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 273.1416999999999 0 1 AuxInfo=1/0/N:13,14,15,11,12,10,9,8,1,2,7,6,5,3,4/E:(2,3)(9,10)(14,15)/CRV:4.3,6.3,7.3,11.2,12.2,13.2/rA:26ClClSSN2N2N2CC3C3C3CCCCHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6s8;s5s7;s6s7;s1s2s10;s11;s3;s4;s8;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25741.inp" -scrdir="/scratch/" chk=000035151.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035151 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 35 35 32 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 5 5 6 6 7 7 8 8 10 11 12 13 13 13 14 14 14 15 15 15 12 12 8 14 8 15 9 10 9 11 10 11 9 16 12 13 17 18 19 20 21 22 23 24 25 26 1.7846 1.7847 1.8387 1.8106 1.8388 1.8105 1.3324 1.3428 1.3323 1.3428 1.3428 1.3428 1.5143 1.0957 1.4909 1.4908 1.0941 1.094 1.0945 1.0944 1.0935 1.0931 1.0927 1.0927 1.093 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 8 9 9 10 3 3 3 4 4 9 5 5 6 5 5 7 6 6 7 1 1 1 2 2 10 11 11 11 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 3 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 10 11 11 4 9 16 9 16 16 6 8 8 7 12 12 7 13 13 2 10 17 10 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 99.5859 99.5868 112.4637 112.4671 113.3704 109.0559 112.4725 106.3415 112.4522 106.3406 109.8198 128.4396 115.7766 115.7838 126.631 116.6859 116.6831 126.6282 116.6843 116.6876 110.1506 111.6241 106.434 111.6197 106.4281 110.3275 109.8502 111.2986 110.1773 108.4486 108.8092 108.1933 108.9334 110.5496 110.8736 108.3751 108.1276 109.9064 110.8811 110.555 108.9304 109.9003 108.1189 108.3797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 8 15 15 15 8 8 8 10 10 9 9 11 11 9 9 11 11 10 10 3 3 4 4 16 16 5 5 5 7 7 7 6 6 6 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 14 14 14 8 8 8 15 15 15 9 9 10 10 9 9 11 11 10 10 11 11 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 4 9 16 21 22 23 3 9 16 24 25 26 6 8 7 12 5 8 7 13 5 12 6 13 5 6 5 6 5 6 1 2 17 1 2 17 18 19 20 18 19 20 -174.5434 59.9961 -60.2463 172.997 54.0169 -68.1317 174.5286 -59.9991 60.2309 68.1344 -54.0153 -173.0024 0.011 -179.9735 -0.0176 179.9885 -0.0043 179.9802 0.0027 -179.99 0.0165 -179.9896 -0.0082 179.9845 61.8044 -118.1821 -61.7849 118.2286 -179.9833 0.0302 61.8845 -61.8758 -179.9906 -118.11 118.1296 0.0149 68.5984 -171.279 -51.2601 -111.395 8.7276 128.7465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 122 156 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 26 26 26 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= 8256 NPrTT= 39125 LenC2= 7223 LenP2D= 22109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.67D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00257 0.00366 0.00420 0.00775 0.00782 0.01425 0.01966 0.02358 0.02464 0.02510 0.02983 0.03644 0.05778 0.06551 0.06897 0.07407 0.07531 0.08679 0.09367 0.09826 0.09940 0.10312 0.10489 0.11881 0.14030 0.15174 0.15963 0.16026 0.16088 0.16127 0.16191 0.16349 0.16397 0.16962 0.17234 0.19360 0.20375 0.21702 0.23366 0.23784 0.24106 0.24473 0.25016 0.25148 0.25277 0.25316 0.25586 0.26561 0.26903 0.27974 0.28876 0.33276 0.33509 0.34146 0.34311 0.34347 0.34354 0.34392 0.34459 0.34483 0.34495 0.34521 0.34678 0.34990 0.36386 0.50252 0.52655 0.53771 0.56730 0.57700 0.60665 RFO step: Lambda=-3.49549274D-08. 1 2 0.00064498 0.00000027 0.00000030 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.52609 3.51510 3.63614 3.57046 3.53444 3.56260 2.58419 2.56712 2.59695 2.58903 2.58566 2.59899 2.83905 2.08202 2.85540 2.83774 2.06923 2.08876 2.07737 2.08630 2.08164 2.08166 2.07999 2.08170 2.08243 2.08021 1.73067 1.68372 2.00592 2.02621 2.01071 1.93475 1.88659 1.85178 1.94517 1.92921 1.91356 2.17116 2.07742 2.03442 2.19477 2.08681 2.00155 2.15752 2.06160 2.06406 1.93565 1.92228 1.86375 1.93685 1.87078 1.93266 1.92210 1.92556 1.92425 1.90798 1.86336 1.91959 1.85273 1.92713 1.91343 1.91822 1.92306 1.92796 1.93388 1.90242 1.85718 1.93636 1.91907 1.91318 -2.64103 1.50550 -0.54590 -3.03567 1.16916 -0.95888 1.30788 -2.87311 -0.74042 1.21684 -0.91878 -2.98064 0.00827 -3.11204 0.00183 -3.12832 -0.01394 3.10685 0.01014 -3.13352 -0.00508 3.12556 -0.00134 -3.14086 1.62103 -1.50093 -0.50923 2.65199 -2.65091 0.51031 1.12465 -1.02562 -3.10106 -2.00673 2.12619 0.05075 1.11550 -3.05993 -0.93625 -2.02805 0.07970 2.20338 0.00004 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00007 0.00002 0.00007 -0.00003 -0.00005 -0.00003 0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00010 -0.00007 -0.00012 -0.00002 0.00008 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00007 -0.00002 -0.00006 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00005 0.00001 0.00003 -0.00007 0.00002 0.00006 -0.00003 0.00001 0.00002 -0.00008 0.00004 0.00005 0.00012 0.00032 0.00031 0.00040 -0.00047 -0.00050 -0.00044 0.00047 0.00040 0.00049 -0.00006 -0.00005 -0.00007 0.00020 0.00006 0.00006 0.00005 -0.00008 0.00017 -0.00008 -0.00016 -0.00002 0.00069 0.00070 0.00063 0.00063 0.00052 0.00053 -0.00096 -0.00095 -0.00092 -0.00072 -0.00071 -0.00068 -0.00002 -0.00001 0.00001 -0.00015 -0.00014 -0.00011 0.00030 -0.00021 0.00003 0.00000 0.00001 0.00000 0.00003 -0.00006 -0.00006 0.00005 0.00009 -0.00007 -0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00016 0.00014 0.00007 0.00003 -0.00008 0.00002 0.00001 -0.00006 0.00006 -0.00003 0.00004 -0.00002 0.00000 -0.00004 0.00004 -0.00003 -0.00010 -0.00015 0.00011 0.00013 0.00003 -0.00002 0.00001 0.00001 -0.00009 0.00003 0.00006 -0.00006 0.00008 -0.00003 -0.00003 -0.00003 0.00006 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 0.00009 -0.00048 -0.00050 -0.00062 -0.00001 0.00002 -0.00009 0.00072 0.00080 0.00079 -0.00040 -0.00033 -0.00043 0.00014 0.00003 -0.00037 0.00027 0.00004 0.00015 -0.00003 -0.00001 0.00038 -0.00023 -0.00016 -0.00018 -0.00035 -0.00045 -0.00026 -0.00036 -0.00019 -0.00029 0.00004 0.00007 -0.00019 0.00061 0.00064 0.00038 0.00110 0.00098 0.00107 0.00111 0.00100 0.00109 0.00037 -0.00019 0.00011 -0.00003 -0.00004 -0.00003 0.00007 -0.00010 -0.00008 0.00008 0.00010 -0.00009 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00006 0.00007 -0.00005 0.00000 0.00000 0.00003 0.00000 -0.00005 0.00005 -0.00002 0.00006 -0.00005 0.00001 -0.00005 0.00004 -0.00004 -0.00003 -0.00017 0.00005 0.00012 0.00006 -0.00004 0.00002 0.00003 -0.00007 0.00000 0.00006 -0.00003 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00000 0.00000 -0.00044 -0.00045 -0.00050 0.00031 0.00033 0.00031 0.00025 0.00030 0.00035 0.00008 0.00007 0.00006 0.00008 -0.00003 -0.00044 0.00046 0.00010 0.00021 0.00003 -0.00009 0.00055 -0.00031 -0.00033 -0.00021 0.00035 0.00024 0.00037 0.00027 0.00034 0.00024 -0.00091 -0.00088 -0.00110 -0.00011 -0.00008 -0.00030 0.00108 0.00097 0.00108 0.00097 0.00086 0.00097 3.52645 3.51491 3.63624 3.57043 3.53440 3.56257 2.58426 2.56703 2.59687 2.58911 2.58576 2.59890 2.83903 2.08203 2.85536 2.83773 2.06922 2.08878 2.07737 2.08628 2.08163 2.08167 2.07999 2.08170 2.08242 2.08021 1.73071 1.68372 2.00594 2.02620 2.01071 1.93470 1.88666 1.85173 1.94517 1.92921 1.91359 2.17116 2.07738 2.03447 2.19475 2.08687 2.00150 2.15753 2.06155 2.06410 1.93561 1.92226 1.86358 1.93689 1.87090 1.93273 1.92206 1.92558 1.92428 1.90791 1.86336 1.91965 1.85270 1.92717 1.91344 1.91820 1.92306 1.92794 1.93388 1.90247 1.85715 1.93634 1.91907 1.91319 -2.64147 1.50505 -0.54639 -3.03536 1.16949 -0.95857 1.30814 -2.87280 -0.74007 1.21692 -0.91871 -2.98058 0.00836 -3.11207 0.00139 -3.12786 -0.01384 3.10706 0.01017 -3.13361 -0.00453 3.12525 -0.00167 -3.14107 1.62138 -1.50069 -0.50886 2.65226 -2.65058 0.51055 1.12374 -1.02650 -3.10216 -2.00684 2.12611 0.05045 1.11658 -3.05896 -0.93517 -2.02708 0.08056 2.20435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.002182 0.000645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.703448e-08 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 2 3 3 4 4 5 5 6 6 7 7 8 8 10 11 12 13 13 13 14 14 14 15 15 15 12 12 8 14 8 15 9 10 9 11 10 11 9 16 12 13 17 18 19 20 21 22 23 24 25 26 1.8659 1.8601 1.9242 1.8894 1.8703 1.8852 1.3675 1.3585 1.3742 1.3701 1.3683 1.3753 1.5024 1.1018 1.511 1.5017 1.095 1.1053 1.0993 1.104 1.1016 1.1016 1.1007 1.1016 1.102 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 8 9 9 10 3 3 3 4 4 9 5 5 6 5 5 7 6 6 7 1 1 1 2 2 10 11 11 11 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 3 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 10 11 11 4 9 16 9 16 16 6 8 8 7 12 12 7 13 13 2 10 17 10 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 99.16 96.4701 114.9307 116.0936 115.2052 110.8533 108.0938 106.0992 111.4498 110.5356 109.6389 124.3982 119.0276 116.5638 125.7511 119.5655 114.6805 123.6168 118.1211 118.262 110.9045 110.1388 106.7848 110.9733 107.1877 110.7335 110.1281 110.3266 110.2512 109.3195 106.7627 109.9845 106.1534 110.4165 109.6313 109.9058 110.183 110.4638 110.8033 109.0007 106.4084 110.9455 109.9545 109.6173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 8 8 8 15 15 15 8 8 8 10 10 9 9 11 11 9 9 11 11 10 10 3 3 4 4 16 16 5 5 5 7 7 7 6 6 6 7 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 8 8 8 14 14 14 8 8 8 15 15 15 9 9 10 10 9 9 11 11 10 10 11 11 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 4 9 16 21 22 23 3 9 16 24 25 26 6 8 7 12 5 8 7 13 5 12 6 13 5 6 5 6 5 6 1 2 17 1 2 17 18 19 20 18 19 -151.3201 86.2587 -31.2775 -173.9314 66.9879 -54.9395 74.9361 -164.6168 -42.4231 69.7201 -52.6423 -170.7779 0.474 -178.3066 0.1049 -179.2397 -0.7988 178.0091 0.5812 -179.5377 -0.2912 179.0814 -0.0769 -179.9578 92.8783 -85.9968 -29.1769 151.948 -151.8862 29.2386 64.4376 -58.7639 -177.6774 -114.977 121.8215 2.9079 63.9137 -175.3212 -53.6431 -116.1988 4.5664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1416999999999 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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|26 H 1S|2S 0.74385 1.22401 0.97438 1.01123 1.09135 0.91268 1.80370 1.79571 1.78843 0.22714 0.22771 0.22839 0.93697 0.83608 0.74225 0.95904 0.79123 0.61649 0.74385 1.22401 0.97438 1.01123 1.09135 0.91268 1.80370 1.79573 1.78842 0.22714 0.22771 0.22840 0.93697 0.83622 0.74210 0.95904 0.79143 0.61632 0.74105 1.22735 0.97767 1.00807 1.08131 0.84371 1.81239 1.79628 1.78735 0.20878 0.21148 0.21272 0.87852 0.67075 0.55780 0.92352 0.50870 0.24185 0.74105 1.22735 0.97767 1.00807 1.08130 0.84370 1.81240 1.79627 1.78735 0.20878 0.21149 0.21272 0.87860 0.67066 0.55777 0.92373 0.50881 0.24174 1.15977 0.83012 0.90212 0.71888 0.94460 1.16079 0.83731 -0.20526 0.23474 0.24051 1.15977 0.83014 0.89823 0.72960 1.08364 1.01485 0.85075 0.13316 -0.00634 0.26946 1.15977 0.83019 0.89953 0.71685 1.11889 0.97646 0.84963 0.21590 -0.05097 0.27705 1.17429 0.81397 0.68476 1.06232 0.90861 0.89888 0.83087 0.25564 0.24022 0.12144 1.17438 0.81395 0.78261 0.29446 0.93352 0.89664 0.73876 -0.13271 0.13505 0.24005 1.17436 0.81404 0.78401 0.26335 0.91489 0.89992 0.75908 -0.09238 0.08071 0.22487 1.17443 0.81402 0.78847 0.31267 0.87608 0.95654 0.71831 0.17896 -0.00718 0.19181 1.17438 0.81382 0.70825 1.06883 0.98949 0.85371 0.75505 0.26348 0.17543 0.06592 1.17413 0.81426 0.72843 0.69547 0.95989 0.86711 0.93690 0.22496 0.14489 0.20844 1.17417 0.81436 0.72266 0.81736 0.95909 0.89480 0.89048 0.25067 0.17239 0.18784 1.17417 0.81436 0.72267 0.81735 0.95917 0.89496 0.89030 0.25069 0.17252 0.18773 0.50864 0.14208 0.50617 0.12907 0.50757 0.24344 0.50953 0.23434 0.50789 0.24509 0.50719 0.22438 0.51007 0.22429 0.51244 0.22205 0.51244 0.22182 0.51011 0.22435 0.50719 0.22440 -0.3309 -5.1926 -0.0162 5.2031 -121.3339 -122.7253 -106.2584 2.0992 -0.0080 0.0630 -4.5614 -5.9528 10.5142 2.0992 -0.0080 0.0630 24.0588 -159.5235 -0.2929 11.1001 -61.6410 0.3699 -27.6763 -40.2100 -0.1482 0.0441 -3400.7743 -1787.5180 -1336.0295 -7.9422 0.8243 -77.8592 0.5148 -0.2387 1.5939 -929.2775 -758.8166 -549.1893 -1.3944 -0.3335 -25.5421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1416999999999 AuxInfo=1/0/N:13,14,15,11,12,10,9,8,1,2,7,6,5,3,4/E:(2,3)(9,10)(14,15)/CRV:4.3,6.3,7.3,11.2,12.2,13.2/rA:26ClClSSN2N2N2CC3C3C3CCCCHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6s8;s5s7;s6s7;s1s2s10;s11;s3;s4;s8;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.068965 0.000000 6.726976 5.768637 0.000000 5.169735 5.521575 3.124548 0.000000 3.263772 3.223408 3.554097 2.991167 0.000000 5.180937 5.225679 3.451205 4.020315 2.425273 0.000000 3.725382 3.793675 5.143593 5.252603 2.426850 2.419704 0.000000 5.496486 5.440031 1.924162 1.870346 2.474046 2.447899 4.239130 0.000000 4.480322 4.473029 2.784795 2.794707 1.367493 1.374247 2.737399 1.502360 0.000000 2.776016 2.784819 4.645561 4.317114 1.358463 2.718266 1.368273 3.688143 2.298167 0.000000 4.821893 4.894397 4.587159 5.071521 2.751344 1.370053 1.375326 3.693236 2.328486 2.316568 0.000000 1.865924 1.860111 5.814599 5.184941 2.480768 4.228191 2.425265 4.954571 3.702588 1.511012 3.678570 0.000000 6.044355 6.144368 5.656440 6.422806 4.253009 2.464036 2.470297 4.910934 3.706873 3.698766 1.501668 4.894721 0.000000 7.923090 7.077684 1.889404 4.539952 4.663361 3.453056 5.542154 2.903400 3.523559 5.500586 4.584572 6.867989 5.194044 0.000000 7.010314 7.332913 3.556941 1.885249 4.739190 5.136090 6.840434 2.801254 4.176563 6.066697 6.386415 7.043989 7.560226 4.609816 0.000000 6.237292 6.440334 2.468198 2.481488 3.335797 2.558883 4.719621 1.101758 2.140929 4.412550 3.908052 5.772736 4.889452 2.761887 2.795968 0.000000 2.420891 2.421317 6.641165 6.208607 3.385622 4.701877 2.480363 5.821354 4.455267 2.157230 3.852853 1.094988 4.805646 7.514731 8.046370 6.563666 0.000000 6.866743 6.540847 5.502359 6.798429 4.746967 2.797137 3.173632 5.118236 4.069884 4.315632 2.149212 5.541067 1.105326 4.776220 7.806466 5.071780 5.473976 0.000000 5.994267 6.149095 6.562136 7.192035 4.749229 3.376809 2.542734 5.802181 4.474701 3.903498 2.147165 4.827010 1.099295 6.213217 8.463619 5.873145 4.494907 1.798382 0.000000 6.502641 6.981214 6.004319 6.544811 4.749522 2.729049 3.232694 5.062361 4.030270 4.356856 2.149785 5.603401 1.104023 5.388439 7.510159 4.814876 5.572379 1.773275 1.804683 0.000000 8.702762 7.519143 2.437487 5.405342 5.450117 4.350748 6.243720 3.871214 4.432032 6.221388 5.343127 7.515150 5.854092 1.101555 5.411144 3.837663 8.124525 5.274181 6.822689 6.142382 0.000000 8.460279 7.914755 2.497077 4.614772 5.251528 3.926018 6.215497 3.130079 4.011718 6.174598 5.165196 7.582930 5.704704 1.101568 4.284324 2.634857 8.264675 5.353445 6.776665 5.694854 1.803653 0.000000 7.541653 6.799856 2.485704 4.828406 4.351304 2.705949 4.776728 3.000434 3.160758 4.968188 3.703358 6.395389 4.150736 1.100683 5.181883 2.824578 6.922771 3.687830 5.175071 4.361687 1.805984 1.809076 0.000000 7.340535 7.958958 4.087391 2.498568 5.106028 5.107387 6.971405 3.061694 4.366860 6.356292 6.376887 7.435871 7.416112 4.754230 1.101590 2.665762 8.378833 7.698874 8.349937 7.206849 5.648475 4.236748 5.221248 0.000000 7.613048 7.523116 2.989856 2.474125 5.027134 5.237587 7.080640 2.866262 4.351326 6.363209 6.541160 7.404391 7.662108 3.976090 1.101975 2.869297 8.392407 7.753185 8.614234 7.674729 4.633414 3.639465 4.730250 1.815422 0.000000 7.339067 7.750738 4.443129 2.436881 5.425355 6.118912 7.646788 3.773127 5.064741 6.753443 7.315388 7.568697 8.545572 5.632075 1.100802 3.870191 8.611999 8.836213 9.408339 8.507728 6.366012 5.316358 6.246787 1.803592 1.800180 0.000000 0.4550842 0.2489321 0.2030483 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= 200 200 200 200 200 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 39125 LenC2= 7064 LenP2D= 21380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.84D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 200 200 200 200 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2190.69095533764 -2190.73913917105 -0.048183833405 -2190.90483523139 -0.165696060340 -2190.91368336345 -0.008848132064 -2190.93857955248 -0.024896189025 -2190.94003516902 -0.001455616539 -2190.94021749452 -0.000182325509 -2190.94023890511 -0.000021410584 -2190.94050443330 -0.000265528189 -2190.94050474080 -0.000000307500 -2190.94050474389 -0.000000003089 -2190.94050511251 -0.000000368626 -2190.94050514423 -0.000000031719 -2190.94050514581 -0.000000001584 -2190.94050514588 -0.000000000070 -2190.94050514592 -0.000000000038 -2190.94050515 16 2.185354374347e+03 -8.198482203979e+03 2.314865578416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 4160749568 MDV= 3941978758 LenX= 3941978758 LenY= 3941936701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30180502e-01 -2.04290662e+00 -6.38714495e-03 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 17 17 16 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000199525 0.016766490 0.030340007 -0.000232741 0.016731805 -0.030334603 -0.006160665 0.037502678 0.002377092 -0.006197791 0.037500127 -0.002427467 0.013935704 0.009343130 0.000247491 -0.005735057 -0.012360840 -0.000148398 0.015500802 0.000407347 -0.000079897 -0.001938842 -0.021642709 0.000109111 -0.058230196 0.033031478 -0.000406514 0.014854413 0.023916026 -0.000345291 0.009765389 -0.050201123 0.001118258 0.018095603 -0.023732909 0.000023173 0.005615368 -0.004734385 0.003375265 0.002611228 -0.017020244 -0.010159473 0.002656855 -0.016972137 0.010187797 0.000834902 -0.008301942 -0.000004538 -0.000520791 -0.003398854 -0.000002181 -0.004367835 -0.004347944 -0.004896245 0.004245789 0.000835630 -0.000753452 -0.006182008 -0.003421308 0.001786333 -0.001923665 0.005010331 -0.002744317 -0.002901522 -0.006357967 -0.000198571 0.005675908 -0.003592552 -0.001796897 0.005684207 -0.003583741 0.001787598 -0.002950223 -0.006392060 0.000199719 -0.001935307 0.005015670 0.002745999 0.058230196 0.014593783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2190.96927114927 -2190.96929914507 -0.000027995804 -2190.96929923737 -0.000000092300 -2190.96927456717 0.000024670202 -2190.96927469102 -0.000000123849 -2190.96927453480 0.000000156224 -2190.96927500237 -0.000000467577 -2190.96927503097 -0.000000028596 -2190.96927503135 -0.000000000377 -2190.96927503140 -0.000000000050 -2190.96927503141 -0.000000000016 -2190.96927503144 -0.000000000029 -2190.96927503 12 2.184089669962e+03 -8.091916361217e+03 2.262637941105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 4160749568 MDV= 3941978758 LenX= 3941978758 LenY= 3941936701 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 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495.227720 561.740234 561.753758 2.184089669962D+03 PT5473.500S Mon May 8 12:13:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl S S N N N C C C C C C C C H H H H H H H H H H H 0.089357 0.089341 0.310714 0.310560 0.176404 0.036738 0.006707 -0.990997 0.123297 0.177164 -0.004110 -0.868362 -0.754498 -0.883832 -0.883921 0.349279 0.364754 0.248989 0.256124 0.247029 0.268433 0.265645 0.265505 0.265740 0.265533 0.268406 0.00000 -14.03913 -14.03848 -10.02742 -10.01967 -10.01702 -10.01559 -9.97506 -9.92430 -9.92063 -9.91555 -9.18991 -9.18985 -7.69367 -7.69224 -7.01635 -7.01631 -7.00208 -7.00201 -7.00119 -7.00107 -5.71731 -5.71588 -5.71255 -5.71103 -5.70239 -5.70071 -0.97562 -0.86668 -0.86313 -0.81557 -0.76396 -0.75119 -0.70954 -0.70454 -0.67895 -0.65723 -0.60387 -0.58386 -0.56980 -0.54546 -0.52390 -0.47058 -0.44830 -0.42134 -0.41921 -0.41042 -0.40434 -0.40027 -0.38937 -0.38624 -0.38056 -0.37763 -0.37086 -0.36005 -0.34516 -0.33351 -0.31590 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-0.04909 0.01990 -0.12643 -0.00327 -0.00860 0.04477 0.00731 0.00857 -0.00251 0.02135 -0.01124 -0.00864 -0.00086 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|25 H 1S|2S|26 H 1S|2S 0.74386 1.22399 0.97461 1.01146 1.09234 0.92053 1.80325 1.80177 1.78169 0.22745 0.22741 0.22937 0.92799 0.91071 0.65095 0.96790 0.93403 0.53373 0.74386 1.22399 0.97461 1.01143 1.09275 0.91964 1.80370 1.78686 1.79617 0.22732 0.22884 0.22792 0.93468 0.71810 0.83860 0.96928 0.64433 0.81348 0.74110 1.22726 0.97888 1.00760 1.08097 0.87438 1.80577 1.79413 1.79351 0.21035 0.21207 0.21237 0.78564 0.63816 0.62728 0.81092 0.51626 0.46740 0.74110 1.22727 0.97862 1.00774 1.08723 0.87444 1.79235 1.80237 1.79897 0.21175 0.21071 0.21125 0.62305 0.74503 0.70110 0.41922 0.69578 0.58269 1.15978 0.83020 0.89704 0.73784 0.92822 1.11507 0.88069 -0.14235 0.26161 0.25999 1.15979 0.83022 0.89241 0.75162 1.06805 0.99586 0.85867 0.14452 0.07960 0.24449 1.15982 0.83019 0.89761 0.74446 1.11632 0.93458 0.86248 0.24849 -0.00970 0.25779 1.17440 0.81396 0.68885 1.05129 0.89118 0.89154 0.80393 0.18319 0.24080 0.17732 1.17450 0.81397 0.78781 0.28662 0.91650 0.84905 0.75331 -0.14069 0.12081 0.20267 1.17444 0.81411 0.78458 0.28652 0.89897 0.86881 0.76982 -0.07228 0.06119 0.20401 1.17454 0.81408 0.79093 0.32805 0.85194 0.91205 0.74111 0.15820 0.00461 0.16337 1.17459 0.81380 0.71386 1.06613 0.97124 0.79881 0.73646 0.23238 0.13692 0.10697 1.17416 0.81429 0.72687 0.71278 0.95685 0.86755 0.92348 0.22450 0.14974 0.19768 1.17427 0.81438 0.72186 0.82422 0.93447 0.83917 0.91888 0.23529 0.16144 0.22040 1.17427 0.81436 0.72197 0.81827 0.79490 0.94832 0.95218 0.14600 0.24557 0.22600 0.50409 0.17686 0.50370 0.14422 0.50286 0.25099 0.50653 0.23781 0.50316 0.24825 0.50507 0.24120 0.50779 0.23718 0.50441 0.20742 0.50791 0.23688 0.50390 0.22220 0.50551 0.23800 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl S S N N N C C C C C C C C H H H H H H H H H H H 0.036962 0.044437 0.215945 0.289353 0.071897 -0.025225 -0.042040 -0.916458 0.235448 0.209814 0.061123 -0.751167 -0.747909 -0.844381 -0.841850 0.319057 0.352077 0.246153 0.255656 0.248589 0.253733 0.255024 0.288174 0.255206 0.273895 0.256489 0.00000 -1.09253138e+00 -1.77145245e+00 -4.36918379e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7769 -4.5026 -1.1105 5.4054 -108.6419 -117.7784 -115.2380 -3.6523 -5.0240 2.9282 5.2442 -3.8923 -1.3519 -3.6523 -5.0240 2.9282 -147.8167 -117.7314 -85.2817 -36.7749 -38.7112 -21.5952 -60.5235 -32.5244 -32.4010 -11.2587 -4275.7101 -1742.9667 -1302.5631 -130.5252 -150.9583 -163.8710 -300.4051 -87.0604 -293.9212 -1065.3292 -900.7287 -500.4263 -78.0181 -68.5937 -56.4850 0 -2190.969275 3.133E-9 2.213E-5 3.89896,-2.8938223,-1.0051378,-2.7154263,-3.7352365,2.177041 C01 [X(C8H11Cl2N3S2)] -1.0925314 -1.7714525 -0.4369184 @ 0.000011373 -0.000000909 0.000043679 0.000001956 -0.000029654 0.000023197 -0.000001501 0.000008671 -0.000013979 0.000002607 0.000002935 0.000010240 0.000029710 -0.000017957 0.000027498 -0.000023998 0.000036774 0.000018770 -0.000023226 -0.000059034 -0.000002104 0.000017238 0.000002182 0.000033785 -0.000019667 -0.000056199 -0.000018461 -0.000020727 0.000082898 -0.000046760 0.000050121 0.000023401 -0.000022523 -0.000011420 0.000002034 -0.000058082 -0.000016347 -0.000009599 0.000010812 -0.000000166 0.000010072 0.000016772 0.000005292 0.000010540 -0.000012389 -0.000005062 -0.000002135 0.000001553 0.000003589 -0.000009245 0.000011921 0.000005581 0.000011012 -0.000019753 -0.000000945 -0.000000847 -0.000013912 -0.000008913 0.000005758 -0.000019011 -0.000004439 0.000012615 0.000000868 -0.000007472 0.000004882 -0.000006758 0.000001607 0.000007467 -0.000004778 -0.000000709 -0.000013530 0.000008175 0.000001976 -0.000011731 0.000014170 0.000013542 -0.000010402 0.000017071 273.1416999999999 AuxInfo=1/0/N:13,14,15,11,12,10,9,8,1,2,7,6,5,3,4/E:(2,3)(9,10)(14,15)/CRV:4.3,6.3,7.3,11.2,12.2,13.2/rA:26ClClSSN2N2N2CC3C3C3CCCCHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6s8;s5s7;s6s7;s1s2s10;s11;s3;s4;s8;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000035151 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H11Cl2N3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.1416999999999 0 1 AuxInfo=1/0/N:13,14,15,11,12,10,9,8,1,2,7,6,5,3,4/E:(2,3)(9,10)(14,15)/CRV:4.3,6.3,7.3,11.2,12.2,13.2/rA:26ClClSSN2N2N2CC3C3C3CCCCHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6s8;s5s7;s6s7;s1s2s10;s11;s3;s4;s8;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28600.inp" -scrdir="/scratch/" chk=000035151-Freq.chk nprocshared=8 mem=31GB #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 000035151 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 35 35 32 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000158 0.000044 0.130388 0.033743 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.085054e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1454.2194680182 204 452 204 73 73 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1416999999999 AuxInfo=1/0/N:13,14,15,11,12,10,9,8,1,2,7,6,5,3,4/E:(2,3)(9,10)(14,15)/CRV:4.3,6.3,7.3,11.2,12.2,13.2/rA:26ClClSSN2N2N2CC3C3C3CCCCHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6s8;s5s7;s6s7;s1s2s10;s11;s3;s4;s8;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.068966 0.000000 6.726977 5.768637 0.000000 5.169735 5.521575 3.124548 0.000000 3.263773 3.223409 3.554097 2.991167 0.000000 5.180937 5.225679 3.451205 4.020314 2.425273 0.000000 3.725383 3.793676 5.143593 5.252603 2.426850 2.419704 0.000000 5.496486 5.440031 1.924162 1.870346 2.474046 2.447898 4.239130 0.000000 4.480322 4.473029 2.784795 2.794707 1.367492 1.374248 2.737399 1.502360 0.000000 2.776017 2.784819 4.645560 4.317114 1.358463 2.718266 1.368274 3.688143 2.298167 0.000000 4.821894 4.894397 4.587159 5.071521 2.751344 1.370053 1.375326 3.693236 2.328487 2.316568 0.000000 1.865924 1.860112 5.814598 5.184940 2.480768 4.228191 2.425266 4.954571 3.702588 1.511012 3.678571 0.000000 6.044355 6.144368 5.656440 6.422805 4.253009 2.464036 2.470297 4.910934 3.706874 3.698766 1.501667 4.894721 0.000000 7.923090 7.077684 1.889404 4.539952 4.663361 3.453056 5.542154 2.903400 3.523559 5.500586 4.584572 6.867989 5.194044 0.000000 7.010314 7.332913 3.556941 1.885249 4.739190 5.136090 6.840433 2.801253 4.176562 6.066697 6.386415 7.043988 7.560226 4.609816 0.000000 6.237292 6.440333 2.468198 2.481487 3.335796 2.558883 4.719621 1.101757 2.140929 4.412549 3.908052 5.772736 4.889453 2.761887 2.795967 0.000000 2.420892 2.421317 6.641165 6.208607 3.385622 4.701877 2.480364 5.821354 4.455267 2.157230 3.852853 1.094989 4.805645 7.514731 8.046370 6.563666 0.000000 6.866743 6.540846 5.502359 6.798428 4.746967 2.797137 3.173632 5.118235 4.069884 4.315632 2.149211 5.541067 1.105326 4.776221 7.806466 5.071780 5.473975 0.000000 5.994267 6.149095 6.562137 7.192035 4.749229 3.376809 2.542733 5.802181 4.474701 3.903498 2.147165 4.827010 1.099295 6.213217 8.463619 5.873146 4.494906 1.798382 0.000000 6.502641 6.981215 6.004320 6.544811 4.749522 2.729050 3.232694 5.062361 4.030271 4.356856 2.149785 5.603402 1.104023 5.388440 7.510159 4.814877 5.572379 1.773275 1.804684 0.000000 8.702762 7.519142 2.437486 5.405343 5.450117 4.350748 6.243720 3.871214 4.432032 6.221387 5.343127 7.515150 5.854092 1.101556 5.411144 3.837664 8.124525 5.274181 6.822689 6.142382 0.000000 8.460279 7.914755 2.497077 4.614772 5.251528 3.926018 6.215496 3.130078 4.011718 6.174598 5.165195 7.582929 5.704704 1.101568 4.284324 2.634857 8.264675 5.353445 6.776665 5.694854 1.803654 0.000000 7.541653 6.799856 2.485704 4.828405 4.351304 2.705949 4.776727 3.000433 3.160758 4.968188 3.703358 6.395389 4.150737 1.100684 5.181883 2.824578 6.922771 3.687830 5.175071 4.361688 1.805984 1.809076 0.000000 7.340534 7.958958 4.087391 2.498567 5.106027 5.107387 6.971405 3.061694 4.366860 6.356292 6.376887 7.435871 7.416112 4.754230 1.101589 2.665761 8.378833 7.698874 8.349937 7.206850 5.648476 4.236748 5.221248 0.000000 7.613048 7.523116 2.989856 2.474125 5.027134 5.237587 7.080640 2.866262 4.351326 6.363210 6.541160 7.404391 7.662108 3.976090 1.101975 2.869297 8.392407 7.753185 8.614235 7.674730 4.633415 3.639465 4.730250 1.815422 0.000000 7.339068 7.750738 4.443129 2.436882 5.425354 6.118912 7.646788 3.773127 5.064741 6.753443 7.315388 7.568697 8.545573 5.632075 1.100802 3.870190 8.611999 8.836213 9.408340 8.507729 6.366012 5.316358 6.246787 1.803592 1.800180 0.000000 C8H11Cl2N3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1416999999999 AuxInfo=1/0/N:13,14,15,11,12,10,9,8,1,2,7,6,5,3,4/E:(2,3)(9,10)(14,15)/CRV:4.3,6.3,7.3,11.2,12.2,13.2/rA:26ClClSSN2N2N2CC3C3C3CCCCHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6s8;s5s7;s6s7;s1s2s10;s11;s3;s4;s8;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4550842 0.2489321 0.2030483 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= 8256 NPrTT= 39125 LenC2= 7064 LenP2D= 21380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.84D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2190.72513246813 -2190.81396538963 -0.088832921502 -2190.92825484329 -0.114289453658 -2190.93221105843 -0.003956215148 -2190.96677232257 -0.034561264138 -2190.96893857249 -0.002166249922 -2190.96916930171 -0.000230729217 -2190.96920145853 -0.000032156815 -2190.96928933659 -0.000087878059 -2190.96928824517 0.000001091421 -2190.96928994266 -0.000001697491 -2190.96929001842 -0.000000075764 -2190.96929009813 -0.000000079711 -2190.96929009916 -0.000000001033 -2190.96929009932 -0.000000000157 -2190.96929009933 -0.000000000006 -2190.96929009931 0.000000000017 -2190.96929010 17 2.184089593867e+03 -8.091916204394e+03 2.262637852410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078603. IVT= 146638 IEndB= 146638 NGot= 4160749568 MDV= 3941978426 LenX= 3941978426 LenY= 3941936369 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749100 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939920. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.18D-14 1.23D-09 XBig12= 3.38D+02 6.59D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.18D-14 1.23D-09 XBig12= 1.27D+02 2.03D+00. 78 vectors produced by pass 2 Test12= 1.18D-14 1.23D-09 XBig12= 5.67D-01 7.75D-02. 78 vectors produced by pass 3 Test12= 1.18D-14 1.23D-09 XBig12= 4.60D-04 2.29D-03. 62 vectors produced by pass 4 Test12= 1.18D-14 1.23D-09 XBig12= 1.35D-07 5.23D-05. 13 vectors produced by pass 5 Test12= 1.18D-14 1.23D-09 XBig12= 1.66D-11 4.35D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.23D-09 XBig12= 3.01D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.729 -0.883 182.728 -7.916 4.095 131.520 322.625 -13.296 337.912 -23.249 0.346 252.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT996.300S Mon May 8 12:15:39 2017 -100.71137 -100.71130 -88.09359 -88.09204 -14.04082 -14.03914 -14.03849 -10.02743 -10.01968 -10.01702 -10.01560 -9.97507 -9.92429 -9.92064 -9.91555 -9.18991 -9.18985 -7.69366 -7.69225 -7.01634 -7.01632 -7.00207 -7.00201 -7.00119 -7.00107 -5.71730 -5.71589 -5.71254 -5.71104 -5.70238 -5.70072 -0.97562 -0.86668 -0.86313 -0.81557 -0.76396 -0.75119 -0.70954 -0.70454 -0.67896 -0.65723 -0.60387 -0.58386 -0.56980 -0.54546 -0.52390 -0.47058 -0.44831 -0.42135 -0.41921 -0.41042 -0.40434 -0.40027 -0.38938 -0.38624 -0.38056 -0.37763 -0.37086 -0.36005 -0.34516 -0.33351 -0.31590 -0.30561 -0.28874 -0.28851 -0.28485 -0.27343 -0.26705 -0.26553 -0.24073 -0.23592 -0.20672 -0.19686 -0.12151 -0.10843 -0.06164 -0.02508 -0.01062 -0.00317 0.00986 0.02732 0.05466 0.08091 0.08350 0.10272 0.11194 0.12411 0.13190 0.13978 0.14381 0.15063 0.15448 0.15956 0.16272 0.16838 0.16997 0.19251 0.19654 0.21500 0.22302 0.23633 0.24166 0.25134 0.25445 0.26081 0.26331 0.27651 0.28354 0.28459 0.28968 0.30330 0.32516 0.33218 0.34078 0.35555 0.36428 0.37994 0.39828 0.40336 0.42014 0.42630 0.43934 0.45821 0.47034 0.47358 0.50632 0.52931 0.53390 0.53822 0.53971 0.57561 0.58477 0.59112 0.61653 0.61931 0.62351 0.63455 0.65731 0.67511 0.69547 0.69806 0.70730 0.73417 0.75201 0.75799 0.77274 0.82533 0.82829 0.83119 0.85508 0.86637 0.89074 0.92072 0.93235 0.95197 0.98019 1.01616 1.03061 1.04094 1.05478 1.07207 1.07536 1.07977 1.10006 1.11451 1.12821 1.14858 1.18482 1.23692 1.27982 1.32140 1.41867 1.44066 5.11937 5.13733 5.14731 5.16240 5.20779 5.23390 5.86847 5.88314 5.89359 5.89747 5.90058 5.91163 7.35488 7.43354 8.65829 8.67719 22.39303 22.41283 22.42492 22.53390 22.54962 22.55210 22.60847 22.62504 31.44529 31.50840 31.52208 191.58744 191.67615 217.53695 217.54992 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl S S N N N C C C C C C C C H H H H H H H H H H H 0.036989 0.044488 0.215900 0.289375 0.071957 -0.025150 -0.041956 -0.916522 0.235658 0.209591 0.060964 -0.751258 -0.747874 -0.844387 -0.841889 0.319076 0.352112 0.246149 0.255648 0.248581 0.253728 0.255016 0.288180 0.255218 0.273907 0.256499 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 Cl Cl S S N N N C C C C C C C C 0.036989 0.044488 0.215900 0.289375 0.071957 -0.025150 -0.041956 -0.597446 0.235658 0.209591 0.060964 -0.399146 0.002505 -0.047464 -0.056266 0.00000 -1.28696926e+00 1.56878756e+00 -6.35575055e-01 1.90729363e+02 -8.82877848e-01 1.82727547e+02 -7.91613533e+00 4.09489896e+00 1.31519728e+02 -5.7524 -3.2183 0.0020 0.0022 0.0026 5.8887 12.3004 20.0442 27.6185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3549 19.8445 27.5581 58.0530 63.5868 67.4491 85.6086 103.2576 120.2467 148.5682 151.8831 175.2126 177.7987 195.5244 219.0028 230.5166 236.4153 268.6846 297.8799 335.6255 432.1354 549.6865 574.2176 600.8487 631.4099 645.5902 658.8401 667.9203 676.5765 714.8320 744.3334 761.7971 847.2364 917.0806 948.5322 955.9370 968.1913 973.0079 981.9700 991.6970 1044.0991 1050.8821 1137.1508 1171.3570 1209.5594 1212.0010 1230.8038 1320.3903 1337.2628 1341.7821 1343.8759 1384.6298 1410.1942 1437.2867 1441.4913 1448.0121 1454.9463 1461.1426 1463.6743 1473.4688 1481.6696 3000.4532 3000.8453 3003.5991 3066.9407 3082.4211 3118.0419 3123.3922 3132.5125 3134.2975 3138.0538 3156.8526 1.1097 6.3141 6.3284 4.7573 3.3544 7.8683 8.4592 2.7289 1.4004 3.0571 2.3442 1.6030 4.8589 6.8959 4.5055 11.5313 5.6872 10.2059 6.1665 12.8259 4.6701 6.2081 7.0226 5.9651 9.2638 7.1569 7.3690 5.7719 6.5277 5.6859 5.4283 7.6907 8.9383 13.2485 3.3812 2.7636 1.2063 1.1944 1.2500 1.4264 2.5210 1.6792 3.5818 1.1192 1.4511 1.0741 1.7491 3.9382 1.1356 1.2459 3.1085 1.7501 3.0859 1.6278 1.1293 1.0526 1.0580 1.0632 1.0645 4.1904 2.7345 1.0384 1.0290 1.0283 1.0863 1.0959 1.1058 1.1053 1.1036 1.1025 1.1002 1.0889 0.0001 0.0015 0.0028 0.0094 0.0080 0.0211 0.0365 0.0171 0.0119 0.0398 0.0319 0.0290 0.0905 0.1553 0.1273 0.3610 0.1873 0.4341 0.3224 0.8512 0.5138 1.1052 1.3643 1.2688 2.1760 1.7575 1.8846 1.5171 1.7605 1.7118 1.7719 2.6296 3.7802 6.5649 1.7923 1.4879 0.6663 0.6663 0.7102 0.8265 1.6192 1.0926 2.7289 0.9048 1.2509 0.9296 1.5612 4.0453 1.1965 1.3216 3.3077 1.9769 3.6156 1.9812 1.3826 1.3004 1.3195 1.3374 1.3436 5.3603 3.5370 5.5078 5.4594 5.4658 6.0204 6.1347 6.3343 6.3533 6.3806 6.3812 6.3831 6.3937 0.5617 0.0457 0.6716 0.8709 1.3553 1.2457 0.7578 1.3776 0.5575 0.8176 3.1857 0.9668 2.5226 1.3933 1.3352 1.2290 0.4246 3.8151 0.5937 0.5599 4.7778 16.9236 2.8991 32.7672 45.1803 1.4065 4.3636 69.5815 11.5037 28.3410 38.3834 20.2178 3.8290 2.5785 0.4556 9.5737 3.4660 3.8771 16.4909 2.6662 5.7410 10.6313 0.6892 26.0249 11.1087 9.2400 1.0980 17.2206 2.1129 3.2893 47.9101 42.0105 21.5720 165.1909 38.7683 15.9552 24.1473 38.7003 12.1997 301.1502 199.4964 2.3199 31.9151 28.3675 3.4580 6.4141 13.7903 15.6025 6.2549 7.5161 8.5479 0.2555 17 17 16 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.02 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.02 0.01 -0.04 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 0.48 0.04 0.38 0.03 -0.11 -0.47 -0.51 0.11 0.31 -0.02 0.03 -0.05 -0.01 -0.01 -0.04 -0.02 0.01 -0.05 0.01 -0.02 0.01 0.00 0.00 0.01 0.01 -0.01 0.03 -0.09 -0.17 0.10 0.04 0.21 0.05 0.07 -0.11 0.03 -0.03 0.04 -0.15 0.00 0.00 -0.04 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