Gaussian 09 GINC-KIMIK2021 CBGUSER 000102355 EM64L-G09RevD.01 27-Jul-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 219.19946099999987 0 1 AuxInfo=1/0/N:6,10,5,13,11,12,8,9,7,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.4,12.1/rA:26SS1P4OCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s1s2;s3;s3;s5;s1;s7;s7;s4;s8;s9;s11s12;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27855.inp" -scrdir="/scratch/" chk=000102355.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102355 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 32 32 31 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 3 7 3 4 5 10 6 14 15 16 17 18 8 9 11 19 12 20 21 22 23 13 24 13 25 26 2.1267 1.782 1.9591 1.6311 1.8165 1.4165 1.514 1.0951 1.0956 1.0947 1.0933 1.0932 1.3951 1.395 1.3949 1.087 1.395 1.0872 1.0907 1.0926 1.0931 1.3946 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 3 3 3 6 6 14 5 5 5 16 16 17 1 1 8 7 7 11 7 7 12 4 4 4 21 21 22 8 8 13 9 9 13 11 11 12 1 3 3 3 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 2 4 5 4 5 5 10 6 14 15 14 15 15 16 17 18 17 18 18 8 9 9 11 19 19 12 20 20 21 22 23 22 23 23 13 24 24 13 25 25 12 26 26 97.6605 119.0294 109.0057 104.1972 110.9722 110.7575 101.2278 122.032 112.4274 109.3317 109.0663 108.8446 109.7632 107.2725 110.0638 111.6286 111.6617 107.6353 107.8322 107.8508 120.0089 120.0189 119.9722 120.0151 121.1129 118.872 120.0119 121.1116 118.8754 111.968 109.5901 108.3599 109.808 108.5265 108.5089 119.9984 120.004 119.9976 119.9929 120.0108 119.9962 120.0096 120.0049 119.9855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 7 7 7 3 3 1 2 5 1 1 1 2 2 2 4 4 4 3 3 3 3 3 3 14 14 14 15 15 15 1 1 9 9 1 1 8 8 7 7 19 19 7 7 20 20 8 8 24 24 9 9 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 3 3 3 7 7 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 4 5 8 9 10 10 10 6 14 15 6 14 15 6 14 15 21 22 23 16 17 18 16 17 18 16 17 18 11 19 11 19 12 20 12 20 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 56.0438 -72.5721 179.9966 90.001 -90.0139 -49.4398 177.5856 60.0013 -66.8762 54.1282 171.1398 62.2609 -176.7347 -59.723 -179.9986 -58.9942 58.0174 41.5188 -80.5818 161.1798 178.2751 -62.2675 58.5493 56.9918 176.4492 -62.734 -60.1373 59.3201 -179.863 -179.9998 0.1203 0.0152 -179.8647 -179.9877 -0.361 -0.0027 179.6241 -0.0198 -179.9765 179.8628 -0.0939 -0.0052 179.9186 -179.6403 0.2836 0.0119 -179.9712 179.9686 -0.0144 0.0006 179.9837 -179.9232 0.0598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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= 6786 NPrTT= 32187 LenC2= 6176 LenP2D= 19081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.02D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00410 0.00537 0.00628 0.00812 0.01614 0.01947 0.02152 0.02155 0.02156 0.02157 0.02164 0.02172 0.02191 0.02305 0.03929 0.05059 0.05653 0.05806 0.07281 0.08327 0.09149 0.10052 0.10466 0.10949 0.12211 0.12453 0.15833 0.15961 0.15996 0.16000 0.16000 0.16002 0.16010 0.16015 0.16045 0.16170 0.16303 0.18424 0.21528 0.21999 0.22002 0.22273 0.23196 0.24287 0.24932 0.25341 0.26100 0.27525 0.31515 0.34151 0.34255 0.34329 0.34358 0.34463 0.34541 0.34675 0.34742 0.35040 0.35156 0.35216 0.35273 0.35279 0.35820 0.41331 0.42259 0.42388 0.43403 0.46490 0.46535 0.46588 0.49645 RFO step: Lambda=-5.47374397D-08. 1 2 3 0.00185282 0.00000153 0.00000000 0.00000115 0.00000008 0.00000008 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 4.47839 3.46997 3.89329 3.32737 3.56708 2.79026 2.90816 2.08863 2.08840 2.08774 2.08574 2.08665 2.67593 2.67492 2.66935 2.06877 2.67178 2.06678 2.09041 2.09238 2.07986 2.67475 2.07013 2.67151 2.06974 2.07050 1.75597 2.05249 1.86210 1.73742 1.92956 2.03092 1.82786 2.08916 1.95840 1.86981 1.83757 1.94855 1.94960 1.89441 1.91280 1.93499 1.94355 1.89148 1.88967 1.88998 2.08181 2.09445 2.10612 2.08605 2.09140 2.10574 2.08360 2.09281 2.10676 1.93710 1.94679 1.82584 1.91722 1.92328 1.91179 2.09690 2.08843 2.09784 2.09925 2.08572 2.09821 2.09435 2.09394 2.09489 0.58173 -1.59602 2.79108 1.88348 -1.30104 -0.69381 -2.94485 1.13779 -1.31205 0.83244 2.84685 0.91188 3.05637 -1.21241 3.04773 -1.09097 0.92345 0.90161 -1.24250 2.97550 -3.12426 -1.03702 1.06854 1.05953 -3.13641 -1.03085 -1.06534 1.02189 3.12746 3.08412 -0.05605 -0.01426 3.12876 -3.09324 0.05313 0.00482 -3.13200 0.01260 -3.13579 -3.13043 0.00437 0.00630 -3.13402 -3.14011 0.00276 -0.00162 3.13631 -3.13639 0.00155 -0.00791 3.13734 3.13240 -0.00553 0.00000 -0.00005 -0.00009 0.00005 -0.00005 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00018 -0.00009 0.00035 -0.00012 0.00011 0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00001 0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00018 0.00016 0.00052 0.00018 -0.00009 -0.00052 -0.00020 -0.00017 0.00003 0.00024 -0.00021 -0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00008 -0.00011 0.00002 0.00000 -0.00013 0.00021 -0.00009 0.00007 0.00002 -0.00010 0.00004 0.00008 -0.00011 0.00008 -0.00002 -0.00002 -0.00008 0.00008 -0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00052 0.00008 0.00009 0.00054 0.00043 0.00143 0.00091 0.00173 0.00130 0.00145 0.00146 0.00133 0.00147 0.00149 0.00074 0.00088 0.00090 -0.00014 -0.00007 -0.00001 0.00084 0.00070 0.00075 0.00053 0.00039 0.00044 0.00057 0.00044 0.00048 0.00002 0.00003 0.00012 0.00014 -0.00006 -0.00010 -0.00018 -0.00022 0.00002 0.00006 0.00001 0.00004 0.00009 0.00008 0.00013 0.00012 -0.00010 -0.00005 -0.00014 -0.00008 0.00005 -0.00001 0.00006 0.00000 -0.00009 -0.00001 -0.00006 0.00006 -0.00008 0.00001 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00012 0.00012 0.00000 0.00011 -0.00009 0.00005 0.00015 0.00004 -0.00011 0.00004 -0.00005 -0.00008 -0.00005 -0.00001 0.00000 0.00004 0.00003 0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00024 0.00037 0.00045 0.00013 0.00036 0.00053 0.00067 0.00059 0.00053 0.00070 0.00058 0.00064 0.00081 0.00069 0.00065 0.00082 0.00069 -0.00040 -0.00041 -0.00047 -0.00004 -0.00003 -0.00004 -0.00023 -0.00022 -0.00022 -0.00012 -0.00011 -0.00011 -0.00002 0.00012 -0.00025 -0.00010 -0.00014 0.00003 0.00010 0.00027 0.00015 0.00007 0.00001 -0.00008 0.00015 0.00001 -0.00002 -0.00017 0.00009 -0.00010 0.00018 -0.00001 -0.00024 -0.00005 -0.00010 0.00009 -0.00044 -0.00019 -0.00015 0.00041 -0.00021 0.00012 0.00006 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00006 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00016 0.00011 0.00040 0.00030 -0.00009 -0.00040 -0.00029 -0.00012 0.00019 0.00028 -0.00032 0.00001 -0.00009 -0.00007 -0.00003 -0.00003 0.00007 -0.00007 0.00005 0.00001 -0.00008 0.00017 -0.00009 0.00007 -0.00002 -0.00005 0.00003 0.00004 -0.00007 0.00005 -0.00002 -0.00003 -0.00006 0.00005 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00005 0.00001 -0.00004 0.00003 0.00001 0.00076 0.00045 0.00054 0.00067 0.00079 0.00196 0.00158 0.00232 0.00184 0.00215 0.00205 0.00196 0.00228 0.00217 0.00138 0.00170 0.00159 -0.00054 -0.00048 -0.00048 0.00080 0.00067 0.00071 0.00030 0.00017 0.00022 0.00045 0.00033 0.00037 0.00000 0.00015 -0.00012 0.00003 -0.00020 -0.00007 -0.00008 0.00005 0.00017 0.00012 0.00001 -0.00003 0.00024 0.00009 0.00011 -0.00004 -0.00001 -0.00014 0.00003 -0.00010 -0.00020 -0.00006 -0.00004 0.00009 4.47795 3.46978 3.89314 3.32778 3.56687 2.79038 2.90822 2.08864 2.08839 2.08775 2.08577 2.08664 2.67599 2.67491 2.66932 2.06879 2.67178 2.06680 2.09040 2.09240 2.07987 2.67478 2.07014 2.67152 2.06974 2.07051 1.75613 2.05261 1.86251 1.73772 1.92947 2.03052 1.82757 2.08904 1.95858 1.87009 1.83725 1.94856 1.94951 1.89434 1.91278 1.93497 1.94362 1.89141 1.88972 1.88999 2.08173 2.09462 2.10603 2.08612 2.09138 2.10569 2.08364 2.09285 2.10669 1.93715 1.94677 1.82581 1.91716 1.92333 1.91182 2.09689 2.08841 2.09786 2.09928 2.08568 2.09823 2.09431 2.09397 2.09490 0.58248 -1.59557 2.79162 1.88415 -1.30025 -0.69185 -2.94326 1.14011 -1.31021 0.83459 2.84890 0.91384 3.05865 -1.21023 3.04911 -1.08927 0.92504 0.90107 -1.24298 2.97502 -3.12347 -1.03636 1.06925 1.05984 -3.13624 -1.03063 -1.06489 1.02222 3.12783 3.08412 -0.05590 -0.01438 3.12880 -3.09344 0.05306 0.00474 -3.13195 0.01277 -3.13566 -3.13042 0.00433 0.00654 -3.13393 -3.14000 0.00271 -0.00164 3.13617 -3.13635 0.00145 -0.00811 3.13728 3.13236 -0.00544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000014 0.005772 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.316939e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 3 7 3 4 5 10 6 14 15 16 17 18 8 9 11 19 12 20 21 22 23 13 24 13 25 26 2.3699 1.8362 2.0602 1.7608 1.8876 1.4765 1.5389 1.1053 1.1051 1.1048 1.1037 1.1042 1.416 1.4155 1.4126 1.0947 1.4138 1.0937 1.1062 1.1072 1.1006 1.4154 1.0955 1.4137 1.0953 1.0957 -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 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 3 1 1 1 2 2 4 3 3 3 3 6 6 14 5 5 5 16 16 17 1 1 8 7 7 11 7 7 12 4 4 4 21 21 22 8 8 13 9 9 13 11 11 12 1 3 3 3 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 2 4 5 4 5 5 10 6 14 15 14 15 15 16 17 18 17 18 18 8 9 9 11 19 19 12 20 20 21 22 23 22 23 23 13 24 24 13 25 25 12 26 26 100.6096 117.5993 106.6907 99.5471 110.5554 116.363 104.7285 119.7001 112.2079 107.1323 105.2852 111.6439 111.7037 108.5418 109.5956 110.867 111.3572 108.3738 108.2704 108.2879 119.2788 120.0029 120.6719 119.5216 119.8282 120.6502 119.3816 119.9094 120.7085 110.9877 111.5427 104.613 109.8487 110.1959 109.5378 120.1437 119.658 120.1971 120.2781 119.5032 120.2187 119.9974 119.9742 120.0281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 7 7 7 3 3 1 2 5 1 1 1 2 2 2 4 4 4 3 3 3 3 3 3 14 14 14 15 15 15 1 1 9 9 1 1 8 8 7 7 19 19 7 7 20 20 8 8 24 24 9 9 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 3 3 3 7 7 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 4 5 8 9 10 10 10 6 14 15 6 14 15 6 14 15 21 22 23 16 17 18 16 17 18 16 17 18 11 19 11 19 12 20 12 20 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 33.3305 -91.4455 159.9171 107.9155 -74.5438 -39.7521 -168.7274 65.1908 -75.1749 47.6952 163.1126 52.2467 175.1169 -69.4657 174.6222 -62.5077 52.9097 51.6584 -71.1901 170.4837 -179.007 -59.4171 61.223 60.7068 -179.7033 -59.0631 -61.0398 58.5501 179.1902 176.7069 -3.2115 -0.8168 179.2648 -177.2295 3.044 0.2763 -179.4501 0.7219 -179.6674 -179.3604 0.2502 0.361 -179.5664 -179.9148 0.1579 -0.0931 179.6974 -179.7016 0.0889 -0.4533 179.7563 179.4735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.19946099999987 AuxInfo=1/0/N:6,10,5,13,11,12,8,9,7,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.4,12.1/rA:26SS1P4OCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s1s2;s3;s3;s5;s1;s7;s7;s4;s8;s9;s11s12;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.521974 0.000000 2.126695 1.959071 0.000000 3.072871 2.964069 1.631072 0.000000 3.117301 3.108090 1.816523 2.667200 0.000000 3.527689 3.530797 2.773182 4.043469 1.514024 0.000000 1.781995 3.696253 2.951053 3.499903 4.509482 5.032933 0.000000 2.758384 4.558272 3.679348 3.603207 5.261471 6.056074 1.395131 0.000000 2.758402 3.730162 3.679528 4.482654 5.261607 5.518887 1.394988 2.415975 0.000000 3.435176 4.322765 2.667926 1.416524 3.156470 4.591023 4.052993 3.871553 5.278952 0.000000 4.058681 5.304852 4.815880 4.643082 6.509455 7.289833 2.416432 1.394913 2.789812 4.998798 0.000000 4.058742 4.612997 4.816179 5.354534 6.509721 6.850235 2.416357 2.789724 1.395013 6.153687 2.415954 0.000000 4.572072 5.328458 5.293460 5.422267 7.051113 7.633159 2.790077 2.415796 2.416082 6.035357 1.394630 1.394938 0.000000 3.180429 4.057037 2.411624 2.856083 1.095066 2.135997 4.718306 5.309028 5.677396 2.816819 6.638724 6.936966 7.351084 0.000000 4.100056 3.277958 2.408395 2.843756 1.095610 2.148117 5.317940 5.964603 6.029029 3.392603 7.136765 7.190880 7.681027 1.764083 0.000000 4.455170 4.524356 3.741450 4.817482 2.151261 1.094729 6.050634 7.024546 6.586726 5.179469 8.297215 7.930116 8.695590 2.450048 2.484449 0.000000 4.006353 3.098179 3.012714 4.396004 2.169771 1.093329 5.261688 6.373640 5.499225 5.207594 7.490638 6.762402 7.659126 3.060358 2.501846 1.766075 0.000000 3.011931 3.876270 2.981031 4.378667 2.170066 1.093179 4.602460 5.716693 5.054753 4.835036 6.967044 6.435139 7.273472 2.510005 3.070081 1.768170 1.767247 0.000000 2.913166 4.993789 3.758473 3.343533 5.135929 6.095156 2.166849 1.087010 3.408505 3.220950 2.142816 3.876581 3.393127 4.983346 5.806952 6.969652 6.565794 5.808505 0.000000 2.913318 3.562408 3.761069 4.890408 5.137985 5.103689 2.166894 3.408723 1.087234 5.780938 3.876883 2.143128 3.393673 5.664297 5.926985 6.159218 4.956368 4.582166 4.319920 0.000000 2.857345 4.677883 2.841643 2.086183 3.369951 4.618230 3.578442 3.384951 4.915896 1.090717 4.633393 5.846142 5.729388 2.856822 3.900945 5.226885 5.344464 4.617068 2.627122 5.443667 0.000000 4.040819 4.739562 3.085040 2.058680 2.924545 4.380107 4.956418 4.910844 6.152008 1.092601 6.078029 7.118647 7.086578 2.402534 2.962990 4.756896 5.081268 4.771785 4.254862 6.532649 1.786369 0.000000 4.273676 4.980577 3.549571 2.043722 4.195683 5.654285 4.541929 4.037019 5.761257 1.093083 4.952380 6.436001 6.089865 3.883866 4.302949 6.240128 6.215628 5.914403 3.281514 6.402870 1.772611 1.773943 0.000000 4.912548 6.155709 5.582338 5.132292 7.232085 8.135333 3.400613 2.154165 3.875866 5.298943 1.086054 3.400123 2.153844 7.272771 7.798972 9.108584 8.389991 7.854908 2.462899 4.962923 4.962736 6.387673 5.036319 0.000000 4.912686 5.068929 5.583129 6.244622 7.232817 7.425107 3.400527 3.875726 2.154286 7.140721 3.400016 1.086003 2.154063 7.752283 7.887267 8.507395 7.206672 7.001656 4.962569 2.463258 6.872727 8.076570 7.444381 4.296861 0.000000 5.658155 6.191739 6.304711 6.347416 8.084998 8.677322 3.876161 3.400079 3.400234 6.958640 2.153945 2.154016 1.086083 8.403515 8.669921 9.747123 8.656262 8.334321 4.286970 4.287347 6.695584 8.026097 6.906923 2.480740 2.480682 0.000000 0.9378156 0.3850105 0.3514927 -9.94492 -9.91852 -9.91744 -9.91455 -9.91277 -9.91226 -9.91101 -9.89423 -7.70856 -7.63900 -6.43836 -5.73108 -5.72674 -5.71748 -5.66454 -5.65152 -5.65110 -4.65524 -4.65445 -4.65116 -0.98576 -0.80706 -0.76538 -0.72910 -0.69205 -0.69064 -0.65553 -0.63589 -0.58951 -0.56098 -0.54944 -0.51207 -0.48245 -0.45457 -0.43776 -0.42736 -0.42125 -0.41452 -0.40954 -0.39682 -0.38657 -0.36996 -0.36004 -0.34756 -0.33324 -0.32733 -0.31614 -0.31572 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22.78758 41.47933 166.70818 191.55049 191.70140 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 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10363 -88.03510 -76.45817 -18.78790 -9.95410 -9.94492 -9.91852 -9.91744 -9.91455 -9.91277 -9.91226 -9.91101 -9.89423 -7.70856 -7.63900 -6.43836 -5.73108 -5.72674 -5.71748 -5.66454 -5.65152 -5.65110 -4.65524 -4.65445 -4.65116 -0.98576 -0.80706 -0.76538 -0.72910 -0.69205 -0.69064 -0.65553 -0.63589 -0.58951 -0.56098 -0.54944 -0.51207 -0.48245 -0.45457 -0.43776 -0.42736 -0.42125 -0.41452 -0.40954 -0.39682 -0.38657 -0.36996 -0.36004 -0.34756 -0.33324 -0.32733 -0.31614 -0.31572 -0.30946 -0.28067 -0.25439 -0.24456 -0.23863 -0.23373 -0.19747 -0.19466 -0.06608 -0.04438 -0.03659 -0.00087 0.01669 0.03744 0.06277 0.08754 0.09548 0.10206 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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 H 1S 2S 15 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 0.74105 1.22733 0.97799 1.00764 1.06342 0.90742 1.79108 1.81063 1.79541 0.21136 0.20873 0.21139 0.61475 0.85879 0.65857 0.30601 0.92763 0.61204 0.74109 1.22730 0.97792 1.00951 1.06910 0.93496 1.80517 1.79711 1.79363 0.21036 0.21147 0.21244 0.77715 0.68032 0.63206 0.89086 0.64269 0.56536 0.74229 1.22722 0.95479 1.02551 0.98767 0.61721 1.83322 1.82943 1.83177 0.16401 0.16540 0.16281 0.61161 0.55745 0.61222 0.45449 0.36970 0.47604 1.13225 0.85954 0.92674 0.92914 1.31439 0.98946 1.17013 0.50916 0.18150 0.40840 1.17417 0.81424 0.71225 0.71798 0.87198 0.91361 0.94294 0.13506 0.14271 0.20913 1.17418 0.81436 0.72318 0.67391 0.92808 0.87219 0.93273 0.20611 0.12350 0.19550 1.17434 0.81399 0.74262 0.57948 0.83093 0.95094 0.83384 0.03760 0.04631 0.18629 1.17439 0.81402 0.75954 0.49551 0.90097 0.93057 0.79169 -0.00449 0.12504 0.19988 1.17440 0.81402 0.76082 0.50192 0.89757 0.94228 0.77848 0.00381 0.16997 0.16798 1.17427 0.81439 0.74885 0.65252 0.97171 0.80861 0.89134 0.18665 0.10539 0.15465 1.17438 0.81413 0.75799 0.49729 0.89575 0.94255 0.78804 0.04457 0.11205 0.19214 1.17438 0.81413 0.75898 0.49764 0.89615 0.94087 0.78766 0.04399 0.08725 0.20375 1.17440 0.81414 0.75873 0.51650 0.91718 0.91980 0.78355 0.16169 -0.03590 0.21753 0.51238 0.23363 0.50614 0.19184 0.51359 0.25838 0.50978 0.23655 0.51317 0.25575 0.51887 0.24728 0.51611 0.21940 0.51643 0.26018 0.51947 0.25083 0.51547 0.23411 0.51953 0.24346 0.51911 0.24132 0.51975 0.24201 -0.2769 -2.5468 -2.8150 3.8062 -82.4439 -92.0634 -111.9605 4.0390 7.9439 0.0590 13.0454 3.4259 -16.4713 4.0390 7.9439 0.0590 97.3412 -53.8973 -21.0431 42.7390 -16.7232 2.0136 40.5024 -13.2726 -10.1342 3.5729 -2883.4589 -911.3919 -701.4094 58.4882 115.9083 92.8673 -46.0352 36.8639 -46.7213 -644.0009 -670.9907 -289.4815 -12.8024 21.7559 20.9403 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 0 219.19946099999987 AuxInfo=1/0/N:13,11,12,8,9,7,1;6,10,5,4,3,2/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;6.1/rA:26S1S1POCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s1;s7;s7;s4;s8;s9;s11s12;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.792732 0.000000 2.369862 2.060243 0.000000 3.333682 3.145204 1.760768 0.000000 3.265461 3.355820 1.887616 2.890227 0.000000 3.739089 3.697223 2.850849 4.274294 1.538932 0.000000 1.836227 3.807599 3.254285 4.072232 4.707420 5.073651 0.000000 2.814280 4.782436 4.184880 4.483470 5.747540 6.328894 1.416039 0.000000 2.823970 3.627083 3.780107 4.912982 5.183792 5.212317 1.415506 2.460448 0.000000 3.519795 4.534316 2.802986 1.476543 3.441957 4.907187 4.517874 4.686384 5.638984 0.000000 4.131311 5.475156 5.311769 5.594870 6.980390 7.474305 2.443710 1.412557 2.834235 5.918767 0.000000 4.138226 4.497826 4.995747 5.937409 6.523291 6.558471 2.442617 2.831562 1.413842 6.691266 2.450061 0.000000 4.656242 5.353833 5.652048 6.235570 7.314332 7.573829 2.821148 2.450871 2.452152 6.814799 1.415419 1.413705 0.000000 3.169714 4.265364 2.452314 3.071654 1.105255 2.201050 4.854133 5.766267 5.561257 3.115439 7.099622 6.933328 7.604600 0.000000 4.240442 3.568649 2.425756 2.957336 1.105135 2.201707 5.565522 6.525552 6.017023 3.597072 7.718186 7.291149 8.054347 1.794366 0.000000 4.638621 4.719796 3.828085 5.060450 2.174689 1.104783 6.094969 7.328924 6.266836 5.533920 8.514106 7.622153 8.643115 2.541921 2.544879 0.000000 4.267350 3.216348 3.046734 4.554804 2.190110 1.103728 5.284463 6.586743 5.169069 5.456053 7.596873 6.409559 7.521884 3.116479 2.547960 1.790948 0.000000 3.209133 3.971902 3.070472 4.634695 2.196655 1.104207 4.528872 5.836389 4.626806 5.158679 6.966988 5.994895 7.035326 2.557969 3.121671 1.790169 1.789511 0.000000 2.932805 5.297455 4.337558 4.291534 5.787874 6.561611 2.178481 1.094746 3.448642 4.162792 2.184141 3.926238 3.446840 5.628104 6.527638 7.492757 6.957654 6.124613 0.000000 2.950512 3.304952 3.625235 5.057380 4.758341 4.507106 2.178007 3.448320 1.093695 5.893570 3.927895 2.185047 3.446848 5.253634 5.601722 5.537175 4.358123 3.894788 4.346650 0.000000 2.891829 4.801703 2.996976 2.138662 3.781213 5.086457 3.863258 3.904806 5.129914 1.106197 5.201051 6.167749 6.201007 3.328066 4.217939 5.767465 5.713320 5.099306 3.263590 5.497812 0.000000 3.926080 5.024781 3.158635 2.146349 3.140015 4.625994 5.239386 5.560607 6.322849 1.107242 6.860599 7.485974 7.722343 2.589376 3.188881 5.052092 5.303068 4.974599 5.037332 6.435034 1.811466 0.000000 4.473295 5.159316 3.685850 2.052199 4.426612 5.923138 5.220990 5.152057 6.354632 1.100612 6.253817 7.267675 7.228328 4.149335 4.413375 6.534913 6.401201 6.229219 4.535301 6.711736 1.809876 1.803450 0.000000 4.987625 6.385295 6.155133 6.193112 7.839448 8.440697 3.435922 2.174110 3.929700 6.368769 1.095468 3.443822 2.182484 7.887656 8.537091 9.466490 8.601276 7.957252 2.512740 5.023353 5.622979 7.354211 6.549489 0.000000 4.997013 4.840657 5.663472 6.733272 7.104021 6.956921 3.433919 3.926788 2.173420 7.604676 3.444034 1.095259 2.180998 7.618815 7.839806 8.001842 6.664971 6.397389 5.021431 2.511779 7.149428 8.365793 8.197993 4.351248 0.000000 5.751751 6.201873 6.673489 7.200030 8.364597 8.598719 3.916811 3.442701 3.444115 7.800461 2.180253 2.179289 1.095664 8.685198 9.073862 9.673825 8.485433 8.065059 4.352342 4.352531 7.203070 8.742415 8.139517 2.513819 2.513254 0.000000 0.8288427 0.3504484 0.3186312 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= 174 174 175 175 175 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 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= 6786 NPrTT= 32187 LenC2= 6105 LenP2D= 18621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.17D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1562.14571707930 -1562.13710122709 0.008615852211 -1562.40556968872 -0.268468461628 -1562.45591612820 -0.050346439483 -1562.49963036422 -0.043714236012 -1562.50198957219 -0.002359207974 -1562.50234676607 -0.000357193885 -1562.50237912021 -0.000032354135 -1562.50238268943 -0.000003569223 -1562.50250891899 -0.000126229555 -1562.50250897139 -0.000000052403 -1562.50250920028 -0.000000228888 -1562.50250943836 -0.000000238079 -1562.50250946180 -0.000000023444 -1562.50250946221 -0.000000000410 -1562.50250946232 -0.000000000106 -1562.50250946232 -0.000000000007 -1562.50250946230 0.000000000020 -1562.50250946 18 1.558424070171e+03 -6.026350387765e+03 1.738757185245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08941085e-01 -1.00200441e+00 -1.10749546e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 15 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001644488 0.003259099 -0.052293468 0.015210925 0.033043914 0.037988723 -0.033757096 0.027646519 0.008220828 0.018852376 -0.041320276 0.034735723 -0.016873263 -0.001000426 -0.016858901 -0.005768970 0.009021398 -0.003529029 0.009374564 0.000312502 0.003488808 -0.001947157 -0.013902342 -0.003018192 -0.003373163 0.015880119 -0.001110132 -0.005110794 -0.022053315 -0.007103863 0.004825889 -0.008835031 0.000598507 0.006013421 0.006930701 0.002600971 0.011612778 0.000257505 0.005494996 -0.000602094 -0.006779751 -0.004672086 0.002395606 -0.003062465 0.007648343 -0.006124972 0.000308218 -0.002514381 0.001533034 0.004539057 0.005191569 0.003836226 0.002970690 -0.006302343 -0.004539197 -0.003442897 -0.002255457 -0.004878367 0.002743593 -0.000847037 0.003829585 0.001233702 -0.011380628 -0.009018273 -0.003952992 -0.003432644 0.002621346 -0.003061097 0.004277636 0.002202001 -0.005856880 0.000474757 0.002054262 0.005503037 0.001806155 0.005986845 -0.000382584 0.002791146 0.052293468 0.013263793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1562.53720237749 -1562.53722170048 -0.000019322988 -1562.53722154183 0.000000158653 -1562.53722179352 -0.000000251699 -1562.53722184080 -0.000000047280 -1562.53722185112 -0.000000010312 -1562.53722185148 -0.000000000362 -1562.53722185150 -0.000000000024 -1562.53722185150 -0.000000000001 -1562.53722185 9 1.557042584393e+03 -5.920649131691e+03 1.686979909413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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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 H 1S 2S 15 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 0.74109 1.22727 0.97887 1.00764 1.06968 0.91562 1.79019 1.81031 1.79321 0.21222 0.20948 0.21303 0.59138 0.84526 0.60973 0.37178 0.97330 0.66464 0.74114 1.22722 0.97891 1.00895 1.08232 0.93084 1.80340 1.79716 1.79240 0.21102 0.21190 0.21290 0.74872 0.67179 0.60815 0.87689 0.70442 0.60272 0.74239 1.22707 0.95701 1.02479 0.99931 0.66343 1.83120 1.82670 1.82940 0.16520 0.16646 0.16479 0.57346 0.51401 0.55711 0.44488 0.35351 0.48126 1.13252 0.85931 0.94752 0.94751 1.30371 0.95454 1.11233 0.51714 0.25408 0.41445 1.17429 0.81427 0.71411 0.75000 0.84487 0.90098 0.92352 0.16427 0.13519 0.20178 1.17423 0.81440 0.72396 0.68285 0.93209 0.84380 0.93279 0.21526 0.10577 0.20168 1.17446 0.81406 0.74599 0.60078 0.81694 0.92963 0.81438 0.03249 0.01576 0.20621 1.17443 0.81407 0.75873 0.52333 0.89605 0.92471 0.77918 -0.02009 0.17138 0.21490 1.17444 0.81406 0.76139 0.51328 0.90833 0.91739 0.76950 0.05491 0.11394 0.17538 1.17438 0.81440 0.74968 0.67022 0.96177 0.79394 0.86945 0.18177 0.11759 0.15307 1.17442 0.81417 0.75783 0.51044 0.90219 0.92241 0.77796 0.06864 0.07803 0.20052 1.17442 0.81417 0.75864 0.51157 0.89303 0.92956 0.77993 0.00393 0.12295 0.21841 1.17444 0.81418 0.75824 0.52663 0.92055 0.90248 0.77453 0.14945 -0.01768 0.22248 0.50660 0.23721 0.50373 0.20845 0.50834 0.26364 0.50581 0.24655 0.50683 0.25506 0.51410 0.23964 0.51265 0.22356 0.50802 0.25512 0.51382 0.27066 0.51108 0.23882 0.51524 0.25392 0.51507 0.25221 0.51533 0.25295 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 S S P O C C C C C C C C C H H H H H H H H H H H H H -0.024717 -0.210847 0.478030 -0.443109 -0.623278 -0.626821 -0.150694 -0.236695 -0.202610 -0.486271 -0.206630 -0.206621 -0.225301 0.256188 0.287818 0.228017 0.247637 0.238111 0.246258 0.263788 0.236856 0.215515 0.250103 0.230835 0.232721 0.231722 0.00000 -3.98046900e-01 -5.67187086e-01 -1.07641233e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0117 -1.4416 -2.7360 3.2538 -80.1986 -90.5213 -113.2995 2.2733 8.5122 1.8759 14.4745 4.1519 -18.6264 2.2733 8.5122 1.8759 94.9573 -20.5974 -36.1719 34.7921 -4.6939 -9.8539 40.2225 2.2720 -13.7955 4.3819 -3076.6292 -981.6753 -798.5009 -49.7246 179.7304 18.6666 -49.5693 100.3280 -49.3367 -683.7880 -740.2732 -321.0312 2.2262 42.3742 -16.2594 0 -1562.5372219 4.832E-9 2.475E-5 10.7614629,3.0868042,-13.8482671,1.6901358,6.3285926,1.3946645 C01 [X(C9H13O1P1S2)] -0.3980469 -0.5671871 -1.0764123 @ 0.000049587 0.000016145 0.000017838 -0.000030837 -0.000059813 -0.000064773 0.000008447 0.000096022 0.000021866 -0.000050817 -0.000025468 0.000030791 0.000068541 -0.000022956 0.000031970 -0.000006528 0.000016736 -0.000020677 -0.000086897 0.000009934 -0.000035296 0.000035510 -0.000000127 0.000025750 0.000020991 -0.000008110 0.000001378 0.000017097 -0.000020562 -0.000024676 -0.000012728 -0.000014785 -0.000006043 -0.000001624 -0.000006509 0.000019360 0.000010127 0.000008711 0.000001546 -0.000021059 -0.000003569 -0.000005587 0.000003804 0.000006137 0.000004654 -0.000001367 0.000001425 0.000000798 0.000001709 0.000004597 0.000004975 0.000004205 0.000006458 0.000001955 -0.000001910 -0.000004316 -0.000006921 -0.000000812 0.000004880 0.000007576 -0.000000806 0.000004640 -0.000013635 -0.000003777 0.000003104 -0.000008535 0.000001431 -0.000003071 -0.000004804 -0.000000089 -0.000005181 0.000001084 -0.000002875 0.000000708 0.000009050 0.000000678 -0.000005029 0.000010358 219.19946099999987 AuxInfo=1/0/N:13,11,12,8,9,7,1;6,10,5,4,3,2/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;6.1/rA:26S1S1POCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s1;s7;s7;s4;s8;s9;s11s12;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000102355 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13OPS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.19946099999987 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,1;6,10,5,4,3,2/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;6.1/rA:26S1S1POCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s1;s7;s7;s4;s8;s9;s11s12;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29910.inp" -scrdir="/scratch/" chk=000102355-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 000102355 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 32 32 31 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 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| 0.000366 0.000083 0.096167 0.033802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.591639e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.0894666871 180 400 180 61 61 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 0 219.19946099999987 AuxInfo=1/0/N:13,11,12,8,9,7,1;6,10,5,4,3,2/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;6.1/rA:26S1S1POCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s1;s7;s7;s4;s8;s9;s11s12;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.792731 0.000000 2.369862 2.060242 0.000000 3.333682 3.145204 1.760768 0.000000 3.265461 3.355819 1.887616 2.890227 0.000000 3.739089 3.697223 2.850850 4.274295 1.538932 0.000000 1.836226 3.807599 3.254285 4.072231 4.707419 5.073651 0.000000 2.814281 4.782436 4.184880 4.483469 5.747541 6.328895 1.416039 0.000000 2.823969 3.627083 3.780107 4.912981 5.183792 5.212317 1.415506 2.460448 0.000000 3.519795 4.534315 2.802985 1.476543 3.441957 4.907187 4.517874 4.686385 5.638984 0.000000 4.131311 5.475155 5.311769 5.594869 6.980390 7.474306 2.443711 1.412557 2.834234 5.918768 0.000000 4.138226 4.497826 4.995747 5.937409 6.523291 6.558472 2.442618 2.831561 1.413843 6.691267 2.450061 0.000000 4.656242 5.353832 5.652048 6.235570 7.314331 7.573829 2.821148 2.450871 2.452151 6.814799 1.415419 1.413705 0.000000 3.169714 4.265364 2.452314 3.071653 1.105256 2.201050 4.854132 5.766267 5.561257 3.115439 7.099622 6.933328 7.604599 0.000000 4.240442 3.568649 2.425756 2.957336 1.105135 2.201707 5.565522 6.525553 6.017023 3.597071 7.718185 7.291149 8.054347 1.794366 0.000000 4.638622 4.719796 3.828086 5.060451 2.174690 1.104783 6.094969 7.328924 6.266836 5.533920 8.514106 7.622154 8.643116 2.541922 2.544880 0.000000 4.267349 3.216348 3.046734 4.554804 2.190110 1.103727 5.284463 6.586743 5.169069 5.456053 7.596873 6.409559 7.521884 3.116479 2.547960 1.790948 0.000000 3.209133 3.971903 3.070472 4.634695 2.196655 1.104207 4.528872 5.836389 4.626806 5.158679 6.966988 5.994895 7.035326 2.557970 3.121672 1.790169 1.789511 0.000000 2.932805 5.297454 4.337558 4.291534 5.787874 6.561612 2.178481 1.094746 3.448642 4.162792 2.184142 3.926238 3.446840 5.628104 6.527638 7.492758 6.957653 6.124613 0.000000 2.950512 3.304951 3.625235 5.057380 4.758341 4.507107 2.178007 3.448320 1.093695 5.893570 3.927894 2.185047 3.446848 5.253634 5.601722 5.537176 4.358123 3.894789 4.346649 0.000000 2.891829 4.801702 2.996975 2.138662 3.781213 5.086457 3.863257 3.904806 5.129914 1.106197 5.201051 6.167749 6.201007 3.328065 4.217938 5.767466 5.713320 5.099306 3.263590 5.497812 0.000000 3.926081 5.024781 3.158635 2.146349 3.140015 4.625995 5.239386 5.560608 6.322849 1.107242 6.860599 7.485974 7.722344 2.589376 3.188880 5.052092 5.303068 4.974600 5.037332 6.435034 1.811466 0.000000 4.473296 5.159315 3.685849 2.052198 4.426612 5.923138 5.220990 5.152058 6.354632 1.100612 6.253817 7.267675 7.228329 4.149334 4.413374 6.534914 6.401201 6.229220 4.535301 6.711736 1.809876 1.803450 0.000000 4.987625 6.385294 6.155133 6.193111 7.839447 8.440697 3.435922 2.174109 3.929700 6.368769 1.095467 3.443821 2.182484 7.887655 8.537090 9.466490 8.601275 7.957252 2.512739 5.023352 5.622979 7.354211 6.549489 0.000000 4.997013 4.840657 5.663472 6.733271 7.104021 6.956921 3.433919 3.926788 2.173420 7.604677 3.444033 1.095259 2.180997 7.618814 7.839806 8.001842 6.664971 6.397389 5.021431 2.511779 7.149428 8.365793 8.197993 4.351247 0.000000 5.751751 6.201872 6.673489 7.200029 8.364596 8.598720 3.916812 3.442700 3.444115 7.800461 2.180252 2.179290 1.095664 8.685198 9.073862 9.673825 8.485433 8.065059 4.352342 4.352531 7.203070 8.742416 8.139517 2.513818 2.513255 0.000000 C9H13OPS2 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 0 219.19946099999987 AuxInfo=1/0/N:13,11,12,8,9,7,1;6,10,5,4,3,2/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;6.1/rA:26S1S1POCCC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s1;s7;s7;s4;s8;s9;s11s12;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8288429 0.3504485 0.3186313 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= 6786 NPrTT= 32187 LenC2= 6105 LenP2D= 18621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.17D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1562.18769750555 -1562.08087572473 0.106821780819 -1562.41996988864 -0.339094163906 -1562.46285644422 -0.042886555581 -1562.52982014969 -0.066963705476 -1562.53594676698 -0.006126617289 -1562.53696242956 -0.001015662580 -1562.53717298362 -0.000210554060 -1562.53719635071 -0.000023367083 -1562.53719839774 -0.000002047032 -1562.53726115394 -0.000062756200 -1562.53726143795 -0.000000284010 -1562.53726125151 0.000000186435 -1562.53726159339 -0.000000341879 -1562.53726161672 -0.000000023329 -1562.53726161767 -0.000000000953 -1562.53726161785 -0.000000000177 -1562.53726161785 0.000000000001 -1562.53726161782 0.000000000027 -1562.53726162 19 1.557042582106e+03 -5.920649295631e+03 1.686979985220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662784. 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= 16290 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= 8.96D-15 1.23D-09 XBig12= 4.40D+02 1.02D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.96D-15 1.23D-09 XBig12= 1.44D+02 1.88D+00. 78 vectors produced by pass 2 Test12= 8.96D-15 1.23D-09 XBig12= 7.35D-01 1.19D-01. 78 vectors produced by pass 3 Test12= 8.96D-15 1.23D-09 XBig12= 2.85D-04 1.53D-03. 53 vectors produced by pass 4 Test12= 8.96D-15 1.23D-09 XBig12= 3.35D-08 2.07D-05. 6 vectors produced by pass 5 Test12= 8.96D-15 1.23D-09 XBig12= 3.63D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.96D-15 1.23D-09 XBig12= 7.37D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.103 -1.719 163.046 -9.387 12.258 122.470 369.504 -9.678 368.281 -11.128 83.956 296.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1112.800S 2017-07-27T01:11:39.000+02:00 -88.09714 -88.05598 -76.45945 -18.79205 -9.95343 -9.94536 -9.93762 -9.91778 -9.91582 -9.91499 -9.91469 -9.91326 -9.90541 -7.69756 -7.65647 -6.43230 -5.72028 -5.71670 -5.70709 -5.68275 -5.66974 -5.66838 -4.64959 -4.64864 -4.64629 -0.93741 -0.78850 -0.73847 -0.71155 -0.68327 -0.67506 -0.63542 -0.62427 -0.59075 -0.55358 -0.53665 -0.50556 -0.46492 -0.44194 -0.43185 -0.41206 -0.41041 -0.40687 -0.40171 -0.38272 -0.38088 -0.36300 -0.36174 -0.34470 -0.33244 -0.32453 -0.31465 -0.31190 -0.30250 -0.28092 -0.24992 -0.23712 -0.23326 -0.21818 -0.20414 -0.20213 -0.10153 -0.04461 -0.04293 -0.03202 -0.01178 0.00382 0.04867 0.07141 0.08092 0.09368 0.09926 0.11467 0.11675 0.12916 0.13030 0.13811 0.14604 0.15374 0.15775 0.16966 0.17278 0.17631 0.18390 0.20343 0.21399 0.22837 0.24102 0.25263 0.25549 0.27026 0.27281 0.27752 0.28426 0.29017 0.30164 0.32416 0.33183 0.33479 0.34681 0.35296 0.35753 0.37513 0.38808 0.39039 0.40582 0.40970 0.41211 0.43098 0.44158 0.44576 0.45354 0.46569 0.51016 0.51967 0.53394 0.56141 0.58928 0.59246 0.60062 0.61361 0.61736 0.63157 0.64763 0.66860 0.68076 0.70052 0.73926 0.75586 0.77902 0.80831 0.84042 0.86766 0.89162 0.90801 0.91200 0.92660 0.93844 0.95489 0.98898 1.01372 1.02768 1.04081 1.06389 1.08017 1.08664 1.10110 1.11233 1.14023 1.15655 1.23301 1.25997 1.30288 1.47982 1.53107 4.64543 4.70153 4.71357 5.13148 5.14652 5.16342 5.18697 5.23073 5.24169 6.28288 7.30352 7.42568 22.27888 22.48877 22.50699 22.51931 22.54383 22.61829 22.62729 22.65264 22.76282 41.44595 166.65391 191.49433 191.66631 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 S S P O C C C C C C C C C H H H H H H H H H H H H H -0.024590 -0.210853 0.477701 -0.443071 -0.623202 -0.626770 -0.150683 -0.236670 -0.202636 -0.486048 -0.206593 -0.206656 -0.225310 0.256174 0.287841 0.228014 0.247618 0.238097 0.246243 0.263784 0.236807 0.215466 0.250072 0.230823 0.232714 0.231729 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S P O C C C C C C C C C -0.024590 -0.210853 0.477701 -0.443071 -0.079188 0.086959 -0.150683 0.009573 0.061148 0.216297 0.024230 0.026059 0.006420 0.00000 -3.68612940e-01 7.89548407e-01 9.37940070e-01 2.16103238e+02 -1.71853897e+00 1.63045946e+02 -9.38716844e+00 1.22582838e+01 1.22469796e+02 -12.5463 -7.3940 -0.0029 -0.0023 -0.0021 6.8724 16.1349 33.8313 56.4767 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 15.7014 33.2999 56.4586 60.8196 66.6069 110.1426 125.0068 135.4708 154.6778 159.9781 188.5577 232.3166 254.8973 277.7709 297.2149 335.2520 364.2578 399.5617 408.0903 477.8529 523.9389 608.7892 620.2829 671.7427 679.1675 690.4590 751.7589 773.6930 843.2864 921.5994 955.3715 974.4901 984.7596 994.8058 997.2559 1014.3836 1032.4779 1054.9368 1067.3086 1074.9021 1101.5171 1120.9509 1172.6225 1183.6997 1241.0541 1267.1160 1300.9729 1377.3295 1396.8899 1417.0761 1419.0378 1425.6868 1455.8460 1457.4151 1468.3952 1468.8683 1483.5411 1583.7938 1585.9180 2962.9455 2990.9906 3010.5709 3058.5222 3077.0991 3088.8789 3103.7962 3115.9416 3130.0521 3140.8826 3153.5207 3164.3419 3175.0933 5.1382 4.1463 6.2770 2.5068 2.3494 1.7047 2.1959 4.1041 5.9364 2.2688 4.8459 1.4263 6.7180 5.8428 4.2729 7.4421 4.4167 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