Gaussian 09 GINC-KIMIK2079 CBGUSER 000211389 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 229.6450999999999 0 1 AuxInfo=1/0/N:14,12,11,9,10,6,13,8,7,15,1,4,5,3,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:25ClSN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s3s8;s6;s7;s1s11;s12s13;s3s4s5;s9;s10;s10;s11;s12;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28648.inp" -scrdir="/scratch/" chk=000211389.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211389 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 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 14 13 7 8 10 15 15 22 23 15 24 25 7 9 11 12 9 10 16 17 18 13 19 14 20 14 21 1.7277 1.7487 1.7662 1.468 1.3109 1.4399 1.0212 1.0142 1.417 1.0085 1.01 1.4172 1.4555 1.4042 1.394 1.3534 1.4877 1.082 1.1182 1.1247 1.391 1.0885 1.3939 1.0895 1.4067 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 15 15 22 15 15 24 7 7 9 2 2 6 2 2 9 6 6 8 3 3 3 8 8 17 6 6 13 7 7 14 1 1 11 12 12 13 3 3 4 2 3 4 4 4 5 5 5 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 14 14 14 15 15 15 8 15 22 23 23 24 25 25 9 11 11 6 12 12 9 10 10 8 16 16 8 17 18 17 18 18 13 19 19 14 20 20 11 14 14 13 21 21 4 5 5 92.3728 122.7414 112.7623 114.1002 109.8797 118.72 117.7229 113.9949 112.599 119.4362 127.9643 110.0097 127.7146 122.2752 111.7185 118.1397 130.1387 113.2985 121.0888 125.6119 113.7426 111.7141 105.1203 110.6756 109.3083 105.7989 117.5147 120.9708 121.5144 118.2239 121.1183 120.6576 118.6789 118.1489 123.1722 119.3778 120.6211 120.001 117.7924 127.9882 113.9307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 7 7 15 15 15 10 10 22 22 23 23 24 24 25 25 9 9 11 11 7 7 11 11 7 7 9 9 2 2 6 6 2 2 10 10 2 2 2 9 9 9 6 6 19 19 7 7 20 20 1 1 11 11 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 7 7 8 8 10 10 10 15 15 15 15 15 15 15 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 6 12 9 10 8 17 18 4 5 3 5 3 5 3 4 3 4 2 12 2 12 8 16 8 16 13 19 13 19 14 20 14 20 6 16 6 16 3 17 18 3 17 18 1 14 1 14 13 21 13 21 12 21 12 21 -0.3398 179.9016 0.1834 179.6117 66.5533 -59.6285 -173.9069 170.1866 -3.2283 -6.5197 167.8055 119.7561 -65.9188 -175.7725 10.5999 -31.5017 154.8707 0.4143 -179.8116 -179.8103 -0.0362 -0.2894 -179.9858 179.9587 0.2624 -0.0348 179.8069 179.7021 -0.4562 179.8191 -0.0378 0.0873 -179.7695 0.0247 179.7048 -179.3158 0.3643 36.1886 162.9156 -80.9444 -144.5062 -17.7792 98.3608 -179.9304 0.0551 0.2288 -179.7856 -0.0666 -179.9356 179.791 -0.078 179.9817 -0.1485 -0.0039 179.8659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34796 LenC2= 6158 LenP2D= 19984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.94D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00768 0.00888 0.00987 0.01294 0.01462 0.01505 0.01532 0.01737 0.01843 0.01928 0.02061 0.02083 0.02091 0.02102 0.02134 0.02154 0.02168 0.02190 0.02782 0.03893 0.05881 0.07375 0.11660 0.13730 0.14621 0.15906 0.15998 0.16000 0.16003 0.16009 0.16068 0.16241 0.18681 0.22450 0.22820 0.23699 0.24127 0.24898 0.24999 0.25028 0.25233 0.25493 0.27130 0.28445 0.29653 0.31214 0.31629 0.31840 0.33935 0.34824 0.34882 0.34995 0.35787 0.36297 0.36795 0.38721 0.39121 0.42186 0.43354 0.43682 0.44397 0.45179 0.45722 0.46127 0.46629 0.46761 0.48301 0.53637 0.64099 RFO step: Lambda=-1.09322927D-06. 1 2 3 0.00240623 0.00000614 0.00000000 0.00005615 0.00005608 0.00005608 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.45617 3.42708 3.45277 2.79674 2.49551 2.64478 1.92504 1.92502 2.64474 1.92188 1.92270 2.70757 2.74366 2.68676 2.66306 2.61078 2.86278 2.06731 2.10835 2.09171 2.64800 2.06702 2.66760 2.06813 2.67634 2.06609 1.56520 2.06274 2.00533 2.09395 2.05903 2.11429 2.09000 2.07887 1.96154 2.07910 2.24254 1.94640 2.21106 2.12571 1.95658 2.07247 2.25379 1.99503 2.14882 2.13912 2.00095 1.96683 1.85756 1.86713 1.90098 1.86540 2.06208 2.10966 2.11145 2.07320 2.11836 2.09162 2.07332 2.06324 2.14662 2.07966 2.10557 2.09795 2.07279 2.21765 1.99224 0.00349 3.13878 -0.00697 3.10865 1.26500 -0.87632 -2.91547 2.95892 -0.14633 -0.06241 3.04741 2.55285 -0.62052 2.79175 -0.31493 -0.34169 2.83481 0.00057 -3.13508 3.13914 0.00349 -0.00612 -3.12578 3.13884 0.01919 -0.00078 3.13771 3.13724 -0.00745 -3.13870 0.00639 -0.00400 3.14109 0.00877 3.12856 -3.10347 0.01633 0.73558 2.92984 -1.34296 -2.43703 -0.24277 1.76761 3.13987 -0.00134 0.00138 -3.13983 0.00183 -3.13798 3.13998 0.00017 -3.14038 -0.00057 0.00083 3.14064 -0.00018 -0.00003 -0.00004 -0.00021 -0.00033 0.00010 0.00007 0.00005 0.00010 -0.00004 -0.00003 0.00006 0.00002 -0.00004 0.00005 0.00009 0.00010 -0.00001 -0.00002 0.00002 0.00004 0.00003 -0.00005 0.00000 0.00008 0.00002 0.00002 -0.00027 0.00001 -0.00005 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00005 -0.00007 0.00000 0.00008 -0.00008 -0.00001 0.00001 0.00001 0.00008 -0.00007 0.00001 -0.00003 -0.00002 0.00003 0.00008 -0.00003 -0.00005 0.00002 -0.00001 -0.00002 0.00008 0.00005 -0.00013 0.00007 -0.00003 -0.00004 -0.00001 -0.00015 0.00016 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00016 0.00007 -0.00002 0.00006 -0.00007 0.00000 0.00006 -0.00002 0.00005 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00005 -0.00001 0.00000 0.00005 -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 -0.00034 -0.00018 -0.00008 -0.00005 -0.00018 0.00064 0.00020 0.00022 0.00022 0.00010 0.00014 0.00003 0.00009 -0.00002 0.00004 -0.00003 -0.00007 -0.00001 -0.00008 0.00003 0.00008 0.00000 -0.00004 0.00002 0.00007 0.00002 0.00009 -0.00018 -0.00044 -0.00041 -0.00085 -0.00030 -0.00018 -0.00043 0.00002 0.00000 -0.00002 -0.00005 0.00006 -0.00001 -0.00002 -0.00003 0.00004 -0.00005 -0.00009 0.00014 -0.00009 -0.00027 0.00011 0.00012 0.00017 -0.00001 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00007 0.00003 -0.00010 0.00006 -0.00003 -0.00003 0.00001 -0.00025 0.00022 0.00003 0.00012 -0.00010 -0.00011 -0.00136 -0.00123 -0.00113 0.00163 0.00121 -0.00236 -0.00199 -0.00475 -0.00438 0.00377 0.00335 -0.00003 -0.00044 0.00005 -0.00004 0.00004 -0.00005 -0.00013 -0.00013 -0.00012 -0.00012 -0.00004 0.00001 -0.00006 0.00000 0.00001 -0.00005 0.00011 0.00005 0.00015 0.00015 0.00016 0.00016 -0.00031 -0.00064 -0.00051 -0.00032 -0.00065 -0.00052 0.00006 0.00008 0.00000 0.00002 -0.00008 -0.00006 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00088 -0.00036 -0.00053 -0.00048 -0.00043 -0.00038 -0.00007 -0.00012 0.00003 -0.00011 -0.00009 0.00014 0.00006 -0.00011 0.00011 0.00022 0.00026 -0.00004 0.00004 0.00002 0.00004 0.00009 -0.00015 0.00000 0.00017 0.00006 0.00004 -0.00022 -0.00017 -0.00057 0.00015 -0.00010 -0.00005 0.00014 -0.00019 0.00015 0.00004 0.00014 0.00025 -0.00039 0.00011 0.00030 -0.00041 -0.00011 -0.00014 0.00024 0.00059 -0.00038 0.00016 -0.00025 -0.00011 -0.00004 0.00036 -0.00008 -0.00028 0.00012 -0.00007 -0.00004 0.00036 0.00027 -0.00064 0.00040 -0.00012 -0.00028 0.00023 -0.00003 -0.00013 0.00033 0.00006 -0.00050 -0.00048 0.00238 0.00255 0.00271 0.00269 0.00034 0.00213 0.00418 0.00104 0.00309 0.00029 -0.00197 0.00122 -0.00104 -0.00010 0.00015 -0.00028 -0.00003 -0.00029 -0.00010 -0.00009 0.00010 0.00016 0.00010 -0.00005 -0.00011 0.00017 0.00018 -0.00013 -0.00012 0.00055 0.00035 0.00051 0.00031 0.00157 0.00129 0.00106 0.00160 0.00133 0.00110 -0.00007 -0.00014 -0.00001 -0.00008 0.00015 0.00002 0.00014 0.00001 -0.00008 0.00004 -0.00001 0.00011 -0.00122 -0.00054 -0.00060 -0.00053 -0.00060 0.00027 0.00013 0.00010 0.00024 -0.00001 0.00005 0.00018 0.00015 -0.00013 0.00015 0.00019 0.00019 -0.00005 -0.00003 0.00005 0.00013 0.00010 -0.00018 0.00002 0.00024 0.00007 0.00013 -0.00040 -0.00045 -0.00082 -0.00051 -0.00009 0.00008 0.00002 -0.00017 0.00015 0.00002 0.00009 0.00031 -0.00040 0.00009 0.00028 -0.00037 -0.00015 -0.00024 0.00038 0.00050 -0.00066 0.00027 -0.00013 0.00006 -0.00005 0.00041 -0.00014 -0.00028 0.00011 -0.00006 -0.00005 0.00043 0.00031 -0.00074 0.00046 -0.00015 -0.00031 0.00025 -0.00027 0.00010 0.00036 0.00018 -0.00060 -0.00059 0.00101 0.00132 0.00158 0.00433 0.00155 -0.00018 0.00224 -0.00375 -0.00133 0.00405 0.00138 0.00119 -0.00148 -0.00005 0.00011 -0.00024 -0.00008 -0.00042 -0.00023 -0.00021 -0.00001 0.00012 0.00011 -0.00011 -0.00011 0.00017 0.00013 -0.00001 -0.00006 0.00070 0.00049 0.00067 0.00047 0.00126 0.00065 0.00055 0.00128 0.00068 0.00057 -0.00001 -0.00006 -0.00001 -0.00006 0.00007 -0.00004 0.00011 0.00001 -0.00008 0.00002 -0.00003 0.00007 3.45495 3.42654 3.45216 2.79621 2.49490 2.64505 1.92518 1.92512 2.64498 1.92187 1.92276 2.70775 2.74380 2.68663 2.66321 2.61097 2.86297 2.06726 2.10831 2.09176 2.64812 2.06711 2.66741 2.06814 2.67658 2.06616 1.56533 2.06234 2.00489 2.09313 2.05852 2.11420 2.09008 2.07889 1.96137 2.07925 2.24256 1.94649 2.21137 2.12531 1.95667 2.07275 2.25341 1.99488 2.14858 2.13950 2.00145 1.96617 1.85782 1.86700 1.90104 1.86534 2.06249 2.10952 2.11117 2.07331 2.11830 2.09157 2.07375 2.06355 2.14589 2.08012 2.10542 2.09764 2.07303 2.21738 1.99234 0.00384 3.13897 -0.00757 3.10806 1.26601 -0.87499 -2.91389 2.96325 -0.14478 -0.06259 3.04964 2.54910 -0.62185 2.79580 -0.31355 -0.34051 2.83333 0.00052 -3.13497 3.13890 0.00341 -0.00655 -3.12600 3.13863 0.01917 -0.00066 3.13783 3.13714 -0.00756 -3.13853 0.00652 -0.00401 3.14103 0.00947 3.12906 -3.10280 0.01679 0.73684 2.93049 -1.34241 -2.43575 -0.24210 1.76819 3.13986 -0.00141 0.00137 -3.13989 0.00190 -3.13801 3.14009 0.00019 -3.14046 -0.00054 0.00080 3.14072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000065 0.009327 0.002407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.627296e-06 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 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 14 13 7 8 10 15 15 22 23 15 24 25 7 9 11 12 9 10 16 17 18 13 19 14 20 14 21 1.8289 1.8135 1.8271 1.48 1.3206 1.3996 1.0187 1.0187 1.3995 1.017 1.0175 1.4328 1.4519 1.4218 1.4092 1.3816 1.5149 1.094 1.1157 1.1069 1.4013 1.0938 1.4116 1.0944 1.4163 1.0933 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 10 15 15 22 15 15 24 7 7 9 2 2 6 2 2 9 6 6 8 3 3 3 8 8 17 6 6 13 7 7 14 1 1 11 12 12 13 3 3 4 2 3 4 4 4 5 5 5 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 14 14 14 15 15 15 8 15 22 23 23 24 25 25 9 11 11 6 12 12 9 10 10 8 16 16 8 17 18 17 18 18 13 19 19 14 20 20 11 14 14 13 21 21 4 5 5 89.6792 118.1861 114.8972 119.9745 117.9735 121.14 119.748 119.1104 112.3881 119.1235 128.4882 111.5203 126.6843 121.7943 112.1035 118.7438 129.1324 114.3068 123.1182 122.5625 114.6458 112.691 106.4301 106.9784 108.9181 106.8795 118.1484 120.8744 120.977 118.7854 121.3733 119.841 118.7925 118.2152 122.9923 119.1557 120.6403 120.2039 118.762 127.062 114.1471 -DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 8 8 7 7 15 15 15 10 10 22 22 23 23 24 24 25 25 9 9 11 11 7 7 11 11 7 7 9 9 2 2 6 6 2 2 10 10 2 2 2 9 9 9 6 6 19 19 7 7 20 20 1 1 11 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 7 7 8 8 10 10 10 15 15 15 15 15 15 15 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 6 12 9 10 8 17 18 4 5 3 5 3 5 3 4 3 4 2 12 2 12 8 16 8 16 13 19 13 19 14 20 14 20 6 16 6 16 3 17 18 3 17 18 1 14 1 14 13 21 13 21 12 21 12 0.1997 179.8391 -0.3994 178.1127 72.479 -50.2093 -167.044 169.5338 -8.3841 -3.5758 174.6035 146.2675 -35.5532 159.9554 -18.0444 -19.5775 162.4227 0.0327 -179.627 179.8595 0.1998 -0.3508 -179.0939 179.8425 1.0994 -0.0446 179.7777 179.7509 -0.4268 -179.8343 0.366 -0.229 179.9713 0.5026 179.2535 -177.8155 0.9354 42.1458 167.8674 -76.9459 -139.6315 -13.91 101.2768 179.9011 -0.0769 0.0789 -179.899 0.1048 -179.7929 179.9076 0.0099 -179.9305 -0.0324 0.0475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 229.6450999999999 AuxInfo=1/0/N:14,12,11,9,10,6,13,8,7,15,1,4,5,3,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:25ClSN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s3s8;s6;s7;s1s11;s12s13;s3s4s5;s9;s10;s10;s11;s12;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.203981 0.000000 8.679980 3.054720 0.000000 10.065713 4.584372 2.356343 0.000000 8.171130 3.822640 2.452144 2.395095 0.000000 3.981667 2.600472 4.735044 6.379370 4.684507 0.000000 4.470762 1.748666 4.567225 6.027018 4.725456 1.417245 0.000000 6.328209 1.766153 2.475252 4.466218 3.216096 2.347034 2.536308 0.000000 5.257645 2.592298 3.721513 5.574470 3.873983 1.455542 2.390108 1.353392 0.000000 7.768722 2.794835 1.467954 3.735588 2.980096 3.803007 3.976219 1.487736 2.577011 0.000000 2.688165 3.941435 6.093730 7.663173 5.788145 1.404198 2.436480 3.697570 2.570026 5.102998 0.000000 3.992419 2.825521 5.800311 7.036471 5.832014 2.462089 1.394030 3.921133 3.710297 5.335188 2.852081 0.000000 1.727684 4.477479 7.032154 8.449289 6.689889 2.389815 2.743302 4.714954 3.785037 6.186875 1.390967 2.417829 0.000000 2.693876 4.070983 6.936986 8.202312 6.734495 2.810200 2.392557 4.832653 4.253741 6.311111 2.460688 1.393939 1.406741 0.000000 8.818916 3.518142 1.310943 1.439944 1.416964 5.049230 4.865764 3.095400 4.156595 2.440304 6.331795 6.007772 7.213801 7.103088 0.000000 5.484913 3.647732 4.231341 6.082387 4.228382 2.217123 3.397478 2.169709 1.081962 2.953738 2.883712 4.643946 4.246557 4.981238 4.642969 0.000000 8.007020 3.742844 2.149399 4.093006 3.016158 4.179198 4.662459 2.153724 2.773729 1.118215 5.323543 6.051814 6.544447 6.876642 2.801503 2.733840 0.000000 8.228841 3.206498 2.069072 4.406094 4.053518 4.321446 4.436353 2.141199 3.159210 1.124666 5.598685 5.748688 6.654658 6.745373 3.298199 3.493074 1.788877 0.000000 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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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22405 0.97428 1.00999 1.08573 0.92661 1.78805 1.80224 1.79882 0.22807 0.22747 0.22736 0.74129 0.91592 0.87658 0.63637 0.95362 0.86398 0.74103 1.22734 0.97803 1.00617 1.08420 0.86778 1.79487 1.80253 1.79986 0.21076 0.20979 0.20997 0.66294 0.75760 0.72717 0.39237 0.67934 0.54142 1.15966 0.83051 0.87117 0.71917 0.95922 0.93873 1.05246 0.22563 0.01491 0.31845 1.15930 0.83111 0.83833 0.76366 1.02176 0.97392 1.09681 0.32699 0.17870 0.42354 1.15917 0.83125 0.83116 0.73512 1.02218 1.03304 1.07345 0.23290 0.28956 0.37561 1.17433 0.81390 0.75951 0.35117 0.91084 0.83043 0.88358 -0.12087 0.07742 -0.31543 1.17427 0.81382 0.73852 0.69328 0.86946 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-43.0903 -53.1603 -2.7850 -7.4139 1.0962 3.8482 -5886.0829 -602.0113 -709.0003 468.4547 -117.7494 358.7576 2.3783 -280.8753 30.0252 -971.8317 -1006.4308 -205.2079 73.3930 -124.1416 129.0706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.6450999999999 AuxInfo=1/0/N:14,12,11,9,10,6,13,8,7,15,1,4,5,3,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:25ClSN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s3s8;s6;s7;s1s11;s12s13;s3s4s5;s9;s10;s10;s11;s12;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.411206 0.000000 8.895331 3.200751 0.000000 10.228061 4.810345 2.341210 0.000000 8.306513 4.055759 2.435221 2.349470 0.000000 4.108363 2.692234 4.821536 6.414015 4.685060 0.000000 4.608962 1.813532 4.702817 6.208162 4.891390 1.432786 0.000000 6.488389 1.827125 2.520947 4.461617 3.169831 2.380755 2.567134 0.000000 5.376850 2.673347 3.765438 5.510653 3.745470 1.451881 2.396971 1.381563 0.000000 7.941026 2.880198 1.479969 3.688764 2.874644 3.854221 4.043202 1.514918 2.616387 0.000000 2.788759 4.045238 6.186869 7.678723 5.770068 1.421772 2.461137 3.750681 2.588199 5.168000 0.000000 4.111390 2.885894 5.969568 7.300155 6.077019 2.483232 1.409229 3.967629 3.727735 5.421382 2.867581 0.000000 1.828925 4.583206 7.164004 8.556080 6.775209 2.421713 2.780199 4.779985 3.813771 6.271339 1.401259 2.438540 0.000000 2.792846 4.160337 7.103202 8.419529 6.934337 2.843939 2.427851 4.897405 4.283921 6.406990 2.476001 1.411632 1.416256 0.000000 9.025809 3.774640 1.320565 1.399557 1.399534 5.126454 5.070447 3.125448 4.136844 2.404261 6.397015 6.276416 7.358548 7.336661 0.000000 5.634810 3.728465 4.199999 5.886138 3.946352 2.245073 3.428937 2.175412 1.093974 2.937421 2.941082 4.689600 4.313341 5.045686 4.495647 0.000000 8.072662 3.800314 2.170021 3.991791 2.807276 4.140443 4.660068 2.127637 2.724974 1.115688 5.290322 6.067641 6.533893 6.888967 2.702317 2.612572 0.000000 8.387181 3.237427 2.083793 4.400686 3.943373 4.357015 4.468182 2.146506 3.197291 1.106885 5.654140 5.797081 6.720328 6.810808 3.275903 3.495040 1.785247 0.000000 2.921806 4.884351 6.619206 8.104984 6.034517 2.194074 3.461597 4.228459 2.893423 5.494121 1.093818 3.961307 2.176633 3.464263 6.785104 2.826054 5.397091 5.987736 0.000000 4.967202 3.106238 6.250491 7.455791 6.538220 3.479371 2.188491 4.558536 4.585231 5.902630 3.961960 1.094405 3.432398 2.174372 6.576728 5.609791 6.679485 6.217746 5.055647 0.000000 2.908421 5.062366 8.087381 9.320445 7.908979 3.937006 3.426783 5.951029 5.376916 7.452609 3.456059 2.182022 2.181538 1.093326 8.300610 6.130024 7.967949 7.833211 4.352551 2.513427 0.000000 10.874329 5.072759 2.475728 1.018689 3.255586 6.960170 6.645857 4.858593 6.043763 3.935584 8.290939 7.723706 9.147368 8.927975 2.048638 6.463652 4.363963 4.419869 8.762953 7.788454 9.814243 0.000000 10.347068 5.215844 3.207715 1.018675 2.594493 6.742129 6.482433 5.035734 5.981605 4.486412 7.934809 7.458923 8.722139 8.539480 2.102631 6.389864 4.771768 5.283391 8.385373 7.569503 9.382760 1.746119 0.000000 8.851369 4.999581 3.316224 2.552385 1.017015 5.475157 5.729857 4.154799 4.594103 3.842056 6.438619 6.842627 7.420123 7.622714 2.113085 4.682613 3.633594 4.893383 6.627930 7.301088 8.563506 3.548138 2.505550 0.000000 7.336987 3.601539 2.725446 3.270677 1.017451 3.760371 4.138996 2.543912 2.844627 2.652598 4.785639 5.352408 5.836471 6.102502 2.099285 3.034213 2.533935 3.758270 5.018964 5.937646 7.106208 4.107616 3.529951 1.753949 0.000000 1.2794314 0.1973947 0.1890027 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 7021 NPrTT= 34796 LenC2= 6107 LenP2D= 19789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.72D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1408.20030137958 -1408.23486963877 -0.034568259192 -1408.48560423755 -0.250734598777 -1408.45927329280 0.026330944746 -1408.52583548655 -0.066562193746 -1408.53014822920 -0.004312742649 -1408.53054183838 -0.000393609186 -1408.53057693432 -0.000035095940 -1408.53058040276 -0.000003468441 -1408.53065573251 -0.000075329743 -1408.53065568417 0.000000048333 -1408.53065579224 -0.000000108070 -1408.53065599463 -0.000000202388 -1408.53065600560 -0.000000010963 -1408.53065600705 -0.000000001459 -1408.53065600713 -0.000000000075 -1408.53065600710 0.000000000026 -1408.53065601 17 1.404214462339e+03 -5.572213361486e+03 1.633591493535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.50364085e-01 -8.42766520e-01 4.16072365e-02 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 17 16 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.040534179 -0.007823984 0.021584313 -0.022602527 -0.009037754 -0.039627151 -0.008615457 -0.000922426 -0.004734967 0.014262341 0.004882980 0.003390471 -0.001143557 0.005593048 -0.017446797 -0.005236338 0.008319616 0.010400242 0.005171998 0.001963632 0.006808184 -0.011923872 0.005182330 0.004472082 0.025433357 -0.005662473 0.013016664 -0.012218971 0.017082551 -0.001536674 -0.000872514 0.001326770 0.002095331 -0.001608107 -0.003928764 -0.008985080 -0.019293551 0.003959922 -0.009695550 0.004620917 -0.004126451 -0.003760865 -0.011724281 -0.001139332 0.004624415 -0.003298136 0.004380544 0.006041701 0.004181972 -0.002839362 -0.001474545 0.000893828 -0.007185332 0.005766766 0.001474408 0.000973079 0.003269978 0.000177560 -0.001630776 -0.003088655 0.002046459 -0.001281835 -0.000671249 0.000895390 0.007474103 0.001738025 -0.000960860 -0.014481534 0.001471583 -0.010486960 -0.007173026 0.003559196 0.010292722 0.006094474 0.002782584 0.040534179 0.010569647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1408.54868485500 -1408.54871701242 -0.000032157415 -1408.54871317569 0.000003836729 -1408.54871760206 -0.000004426372 -1408.54888618100 -0.000168578934 -1408.54888631843 -0.000000137430 -1408.54888618690 0.000000131530 -1408.54888638800 -0.000000201101 -1408.54888639743 -0.000000009429 -1408.54888639759 -0.000000000164 -1408.54888639764 -0.000000000048 -1408.54888639763 0.000000000005 -1408.54888640 12 1.403502224081e+03 -5.532271190248e+03 1.614179727654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700472 -88.114792 -14.014106 -14.006267 -13.960333 -9.999616 -9.967847 -9.947063 -9.944546 -9.933601 -9.932416 -9.926191 -9.923556 -9.922910 -9.917825 -9.179493 -7.715956 -7.005242 -6.991491 -6.991245 -5.738094 -5.733506 -5.726883 -0.893046 -0.826275 -0.800689 -0.795566 -0.785282 -0.744105 -0.708425 -0.678944 -0.650374 -0.626732 -0.564766 -0.547098 -0.533441 -0.505643 -0.496308 -0.482751 -0.460091 -0.435905 -0.429490 -0.427742 -0.407933 -0.394505 -0.388997 -0.382088 -0.364425 -0.359764 -0.338010 -0.332054 -0.323471 -0.314968 -0.303966 -0.272086 -0.267325 -0.257767 -0.225712 -0.212310 -0.203314 -0.194919 -0.184588 -0.068514 -0.044712 -0.018744 -0.005902 -0.003403 0.011533 0.040013 0.050949 0.075486 0.092663 0.102880 0.109044 0.116788 0.125926 0.132665 0.138248 0.150025 0.164480 0.165796 0.177815 0.196632 0.209457 0.211993 0.215032 0.251880 0.258679 0.266232 0.270255 0.281486 0.297903 0.310288 0.314872 0.326910 0.334286 0.340543 0.345348 0.347074 0.355508 0.364486 0.371286 0.380777 0.385017 0.390311 0.392872 0.403254 0.404178 0.426520 0.432957 0.440032 0.451496 0.461620 0.469290 0.479717 0.495389 0.496762 0.501176 0.520637 0.534030 0.543925 0.558233 0.579747 0.601767 0.616347 0.620176 0.625743 0.653032 0.662413 0.687672 0.690425 0.693411 0.723554 0.739398 0.762231 0.777832 0.798715 0.826286 0.836044 0.862244 0.882320 0.912751 0.922829 0.940512 0.960122 0.966181 0.977760 0.979719 1.013988 1.031725 1.076434 1.100487 1.116163 1.133632 1.153311 1.190906 1.210942 1.297226 1.343315 1.364610 1.406995 1.414960 1.492486 5.106271 5.129354 5.254675 5.877327 5.910270 5.912315 7.529040 8.814878 22.273815 22.396119 22.460072 22.513225 22.563196 22.620628 22.643869 22.685785 22.737806 22.773547 31.426928 31.487650 31.560150 191.806515 217.717121 137.016896 121.095815 22.047008 22.046970 22.047709 15.961243 15.956671 15.954946 15.953241 15.957761 15.954009 15.955120 15.954053 15.955362 15.953947 21.398090 18.392736 20.479105 20.497567 20.497473 17.454449 17.460376 17.471355 1.853542 1.634235 1.942305 2.029789 2.083797 2.132367 1.814180 1.796239 2.079667 1.765250 1.579642 1.592384 1.650800 1.544737 1.399648 1.420562 1.310955 1.468106 1.548888 1.539347 1.310016 1.428088 1.510460 1.161680 1.528554 1.337100 1.619404 1.471074 1.535007 1.488980 1.890101 1.427670 2.389774 1.654654 1.694385 1.503915 1.573608 1.835664 1.742637 1.525150 1.607933 2.346052 2.139847 1.655500 1.980821 2.014724 1.680583 1.395701 1.653558 1.264870 1.193222 1.315423 1.259393 1.349902 1.318384 1.545561 1.650828 1.454935 1.300878 1.375128 1.320611 1.564840 1.469150 1.486471 1.751009 1.337123 1.303365 1.223315 1.194369 1.399260 1.521566 1.337713 1.615931 1.526192 2.036430 1.824152 1.603651 1.699400 1.624781 1.973500 2.136662 1.906650 2.088967 1.904004 2.183478 2.006224 2.013203 2.285335 2.345755 2.381424 1.953531 2.531648 2.163212 2.432944 1.808323 2.463113 2.219552 2.406791 2.534059 2.774121 2.541283 2.591518 2.847345 2.531352 2.985590 2.227162 2.732263 2.583708 2.842651 2.328018 2.266057 2.509492 2.616893 2.810107 2.739389 2.439230 2.600611 2.759294 2.933126 3.074040 3.027526 2.984647 2.965840 3.024953 3.062397 2.973025 3.128927 2.623288 2.990662 3.033874 2.936355 2.785236 3.028803 3.256106 2.715137 3.322227 2.915536 3.163907 3.285491 3.803926 13.838632 13.886035 13.867600 16.519432 16.516013 16.580881 29.848462 34.862262 57.408036 57.399128 57.405965 57.410703 57.406919 57.393628 57.397319 57.399484 57.394845 57.381656 80.072038 80.073416 80.070608 495.396577 561.926096 1.403502224081D+03 PT1379.200S 2017-11-19T19:13:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S N N N C C C C C C C C C C H H H H H H H H H H -0.024243 0.306835 -0.089906 -0.614113 -0.583438 0.635103 -0.447376 -0.063042 -0.465174 -0.564793 -0.404807 -0.240004 -0.143384 -0.226699 0.161524 0.277000 0.227288 0.243139 0.270046 0.252351 0.258096 0.313327 0.286827 0.304684 0.330759 0.00000 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0.57975 0.60177 0.61635 0.62018 0.62574 0.65303 0.66241 0.68767 0.69043 0.69341 0.72355 0.73940 0.76223 0.77783 0.79871 0.82629 0.83604 0.86224 0.88232 0.91275 0.92283 0.94051 0.96012 0.96618 0.97776 0.97972 1.01399 1.03172 1.07643 1.10049 1.11616 1.13363 1.15331 1.19091 1.21094 1.29723 1.34331 1.36461 1.40700 1.41496 1.49249 5.10627 5.12935 5.25468 5.87733 5.91027 5.91232 7.52904 8.81488 22.27382 22.39612 22.46007 22.51323 22.56320 22.62063 22.64387 22.68578 22.73781 22.77355 31.42693 31.48765 31.56015 191.80651 217.71712 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 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70047 -88.11479 -14.01411 -14.00627 -13.96033 -9.99962 -9.96785 -9.94706 -9.94455 -9.93360 -9.93242 -9.92619 -9.92356 -9.92291 -9.91782 -9.17949 -7.71596 -7.00524 -6.99149 -6.99124 -5.73809 -5.73351 -5.72688 -0.89305 -0.82628 -0.80069 -0.79557 -0.78528 -0.74411 -0.70842 -0.67894 -0.65037 -0.62673 -0.56477 -0.54710 -0.53344 -0.50564 -0.49631 -0.48275 -0.46009 -0.43591 -0.42949 -0.42774 -0.40793 -0.39450 -0.38900 -0.38209 -0.36443 -0.35976 -0.33801 -0.33205 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0.10863 -0.06482 -0.46479 -0.29733 0.07677 0.42212 -0.38211 0.13642 -0.21024 0.13168 0.06043 -0.71183 0.21372 0.53187 0.13058 0.40469 -0.00756 -0.03296 -0.44887 -0.19667 0.06534 0.04481 0.16915 0.42486 1.02607 0.59470 -0.96216 -0.83867 -0.16025 -0.47118 0.55272 0.94589 -0.08657 0.16654 -0.81135 -0.44452 0.18651 0.21680 -0.65460 -0.59795 -1.56062 -1.90234 1.09773 0.51213 0.05381 -0.12528 -0.52791 -0.53557 -0.62767 0.90525 0.25192 -0.02819 -0.07044 0.00736 -0.03433 0.09488 -0.01315 -0.00763 -0.00063 -0.07556 -0.03800 -0.08441 -0.03342 -0.05162 -0.01969 -0.00855 -0.00732 -0.02155 -0.00825 0.03575 0.00534 -0.07073 0.04293 -0.03520 -0.01465 -0.00831 1 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22403 0.97457 1.01039 1.08687 0.92984 1.78817 1.80192 1.79749 0.22857 0.22786 0.22780 0.73636 0.90750 0.85547 0.69439 0.96818 0.86820 0.74108 1.22728 0.97886 1.00588 1.08953 0.88699 1.79332 1.80372 1.79775 0.21127 0.20988 0.21050 0.63873 0.76837 0.69695 0.40764 0.73832 0.52998 1.15971 0.83047 0.87359 0.73370 0.94798 0.93106 1.05497 0.21215 0.05735 0.31248 1.15912 0.83132 0.82364 0.73615 1.04312 0.98399 1.11250 0.32609 0.18965 0.42839 1.15906 0.83142 0.81768 0.71774 1.00818 1.10882 1.03830 0.24532 0.41274 0.31365 1.17436 0.81394 0.75909 0.37103 0.90236 0.82047 0.88761 -0.10678 0.12029 -0.38234 1.17438 0.81384 0.73584 0.72635 0.85294 0.84736 0.89140 0.07392 0.23166 0.07715 1.17454 0.81387 0.75578 0.55465 0.91267 0.80483 0.81747 0.02062 0.22458 -0.01142 1.17431 0.81405 0.74283 0.53501 0.87962 0.83556 0.92277 0.11716 0.22601 0.19826 1.17428 0.81419 0.72666 0.69659 0.82080 0.90482 0.92805 0.09437 0.16915 0.23744 1.17433 0.81404 0.74792 0.54548 0.88112 0.81609 0.93237 0.06777 0.20059 0.22119 1.17436 0.81410 0.75132 0.53429 0.88156 0.80630 0.93121 -0.00020 0.18217 0.17360 1.17450 0.81399 0.74996 0.63470 0.79056 0.85641 0.88512 0.00928 0.18646 -0.01260 1.17438 0.81413 0.75304 0.52308 0.91315 0.81955 0.88311 0.14754 0.21893 -0.01685 1.17449 0.81456 0.78541 0.19207 0.82967 0.86963 0.81290 0.05003 0.07921 0.14196 0.51131 0.21860 0.50814 0.28271 0.51059 0.23636 0.51123 0.22181 0.51337 0.23711 0.51107 0.23116 0.48909 0.18529 0.49555 0.20888 0.49297 0.19769 0.48864 0.15818 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 Cl S N N N C C C C C C C C C C H H H H H H H H H H -0.071424 0.263938 -0.113458 -0.633977 -0.652908 0.639976 -0.424826 -0.067595 -0.445583 -0.566361 -0.400911 -0.248721 -0.088393 -0.230049 0.250058 0.270084 0.209154 0.253043 0.266962 0.249521 0.257761 0.325614 0.295567 0.309347 0.353181 0.00000 -1.12372604e+00 -8.26754195e-01 4.95721027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8562 -2.1014 1.2600 3.7632 -101.8895 -99.7137 -96.1907 11.7930 -8.9069 5.5384 -2.6249 -0.4491 3.0740 11.7930 -8.9069 5.5384 -123.4379 -3.1102 11.8770 -26.2278 -64.7930 -31.1690 -9.6283 -7.7921 4.1126 9.4978 -5668.0950 -577.1330 -807.5998 675.4523 -286.6737 399.5289 39.4555 -344.6895 62.8354 -1000.3975 -1049.3288 -230.7750 68.7652 -136.6036 142.1393 0 -1408.5488864 4.462E-9 9.716E-5 -1.9515334,-0.3338976,2.285431,8.7677842,-6.6220809,4.1176608 C01 [X(C10H10Cl1N3S1)] -1.123726 -0.8267542 0.495721 @ -0.000150261 0.000031423 -0.000101478 0.000029223 -0.000003748 0.000082367 -0.000037259 -0.000119691 0.000184615 -0.000052744 -0.000008665 -0.000051868 0.000164308 -0.000006284 0.000119081 0.000099228 0.000022868 0.000088242 -0.000140421 0.000036117 -0.000112848 0.000039774 -0.000052127 -0.000158559 0.000007410 0.000006557 0.000112166 -0.000133422 -0.000105163 -0.000093237 -0.000117503 -0.000002576 -0.000156552 0.000120704 -0.000032959 0.000038104 0.000347073 -0.000063569 0.000266603 -0.000175125 0.000051919 -0.000089620 -0.000007997 0.000350116 0.000031865 -0.000010492 -0.000031022 0.000000547 -0.000013650 -0.000068068 -0.000010120 0.000003622 0.000012942 -0.000007056 0.000007302 0.000000002 0.000028132 0.000003803 0.000002095 -0.000005249 0.000019289 -0.000005568 -0.000004158 -0.000022722 0.000022397 -0.000068864 0.000038831 -0.000051612 -0.000028287 0.000011765 0.000003788 -0.000052016 -0.000030737 0.000010828 -0.000011810 229.6450999999999 AuxInfo=1/0/N:14,12,11,9,10,6,13,8,7,15,1,4,5,3,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:25ClSN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s3s8;s6;s7;s1s11;s12s13;s3s4s5;s9;s10;s10;s11;s12;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000211389 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10ClN3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.6450999999999 0 1 AuxInfo=1/0/N:14,12,11,9,10,6,13,8,7,15,1,4,5,3,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:25ClSN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s3s8;s6;s7;s1s11;s12s13;s3s4s5;s9;s10;s10;s11;s12;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22505.inp" -scrdir="/scratch/" chk=000211389-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 000211389 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 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000094 0.036279 0.008896 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.526942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.0403138331 186 424 186 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.6450999999999 AuxInfo=1/0/N:14,12,11,9,10,6,13,8,7,15,1,4,5,3,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:25ClSN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s3s8;s6;s7;s1s11;s12s13;s3s4s5;s9;s10;s10;s11;s12;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.411206 0.000000 8.895331 3.200751 0.000000 10.228061 4.810346 2.341210 0.000000 8.306512 4.055760 2.435221 2.349470 0.000000 4.108363 2.692235 4.821535 6.414016 4.685060 0.000000 4.608962 1.813532 4.702817 6.208163 4.891390 1.432787 0.000000 6.488389 1.827126 2.520947 4.461618 3.169831 2.380755 2.567134 0.000000 5.376851 2.673347 3.765437 5.510653 3.745469 1.451881 2.396971 1.381562 0.000000 7.941026 2.880198 1.479969 3.688764 2.874644 3.854220 4.043203 1.514918 2.616386 0.000000 2.788759 4.045238 6.186869 7.678724 5.770068 1.421772 2.461137 3.750681 2.588200 5.168000 0.000000 4.111390 2.885894 5.969567 7.300155 6.077019 2.483232 1.409229 3.967629 3.727735 5.421382 2.867581 0.000000 1.828925 4.583206 7.164004 8.556081 6.775209 2.421714 2.780199 4.779986 3.813772 6.271339 1.401259 2.438540 0.000000 2.792846 4.160338 7.103202 8.419530 6.934337 2.843939 2.427852 4.897406 4.283922 6.406991 2.476001 1.411633 1.416256 0.000000 9.025809 3.774640 1.320566 1.399557 1.399534 5.126454 5.070447 3.125449 4.136843 2.404261 6.397015 6.276416 7.358548 7.336662 0.000000 5.634810 3.728465 4.199998 5.886138 3.946351 2.245073 3.428937 2.175411 1.093974 2.937420 2.941083 4.689600 4.313341 5.045687 4.495647 0.000000 8.072662 3.800314 2.170021 3.991792 2.807276 4.140442 4.660068 2.127636 2.724973 1.115688 5.290321 6.067640 6.533893 6.888967 2.702317 2.612571 0.000000 8.387181 3.237427 2.083792 4.400685 3.943373 4.357016 4.468183 2.146506 3.197291 1.106884 5.654141 5.797081 6.720329 6.810808 3.275902 3.495040 1.785247 0.000000 2.921806 4.884351 6.619206 8.104985 6.034517 2.194074 3.461597 4.228459 2.893424 5.494120 1.093819 3.961307 2.176634 3.464264 6.785105 2.826055 5.397090 5.987736 0.000000 4.967201 3.106238 6.250491 7.455792 6.538220 3.479371 2.188491 4.558537 4.585231 5.902630 3.961960 1.094405 3.432398 2.174372 6.576728 5.609791 6.679485 6.217746 5.055647 0.000000 2.908421 5.062366 8.087381 9.320446 7.908979 3.937006 3.426782 5.951029 5.376916 7.452609 3.456058 2.182021 2.181537 1.093325 8.300610 6.130023 7.967949 7.833211 4.352551 2.513427 0.000000 10.874329 5.072759 2.475729 1.018690 3.255586 6.960170 6.645857 4.858593 6.043763 3.935584 8.290939 7.723706 9.147368 8.927975 2.048637 6.463651 4.363963 4.419868 8.762953 7.788454 9.814242 0.000000 10.347069 5.215845 3.207716 1.018675 2.594494 6.742129 6.482434 5.035735 5.981604 4.486412 7.934809 7.458924 8.722140 8.539481 2.102630 6.389864 4.771769 5.283391 8.385374 7.569504 9.382760 1.746120 0.000000 8.851369 4.999581 3.316224 2.552385 1.017015 5.475157 5.729857 4.154800 4.594103 3.842057 6.438620 6.842627 7.420123 7.622715 2.113085 4.682613 3.633595 4.893383 6.627931 7.301089 8.563506 3.548138 2.505549 0.000000 7.336987 3.601539 2.725446 3.270677 1.017450 3.760371 4.138997 2.543912 2.844627 2.652599 4.785639 5.352408 5.836471 6.102502 2.099285 3.034213 2.533935 3.758270 5.018964 5.937646 7.106208 4.107616 3.529951 1.753949 0.000000 C10H10ClN3S 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 0 229.6450999999999 AuxInfo=1/0/N:14,12,11,9,10,6,13,8,7,15,1,4,5,3,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:25ClSN2NNC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s3s8;s6;s7;s1s11;s12s13;s3s4s5;s9;s10;s10;s11;s12;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2794311 0.1973947 0.1890026 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= 7021 NPrTT= 34796 LenC2= 6107 LenP2D= 19789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.72D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1408.23671331637 -1408.25318670739 -0.016473391016 -1408.49755471372 -0.244368006331 -1408.48443591069 0.013118803027 -1408.54415964505 -0.059723734356 -1408.54825343215 -0.004093787105 -1408.54872409793 -0.000470665777 -1408.54877475541 -0.000050657481 -1408.54877978382 -0.000005028411 -1408.54887252785 -0.000092744025 -1408.54887234794 0.000000179902 -1408.54887259955 -0.000000251601 -1408.54887283663 -0.000000237088 -1408.54887285060 -0.000000013968 -1408.54887285298 -0.000000002382 -1408.54887285309 -0.000000000102 -1408.54887285306 0.000000000030 -1408.54887285 17 1.403502327053e+03 -5.532271174634e+03 1.614179660894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509244. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.86D-15 1.28D-09 XBig12= 5.24D+02 1.12D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.86D-15 1.28D-09 XBig12= 1.31D+02 2.03D+00. 75 vectors produced by pass 2 Test12= 9.86D-15 1.28D-09 XBig12= 1.08D+00 1.27D-01. 75 vectors produced by pass 3 Test12= 9.86D-15 1.28D-09 XBig12= 1.28D-03 6.19D-03. 63 vectors produced by pass 4 Test12= 9.86D-15 1.28D-09 XBig12= 4.86D-07 5.88D-05. 10 vectors produced by pass 5 Test12= 9.86D-15 1.28D-09 XBig12= 3.13D-11 5.29D-07. 3 vectors produced by pass 6 Test12= 9.86D-15 1.28D-09 XBig12= 4.20D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.835 -10.445 134.246 -10.930 -10.323 101.234 434.076 -42.329 292.627 -40.627 -29.136 186.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1125S 2017-11-19T19:18:41.000+01:00 -100.70047 -88.11480 -14.01410 -14.00626 -13.96033 -9.99961 -9.96784 -9.94705 -9.94455 -9.93360 -9.93242 -9.92618 -9.92355 -9.92291 -9.91783 -9.17949 -7.71597 -7.00524 -6.99149 -6.99124 -5.73810 -5.73351 -5.72689 -0.89305 -0.82627 -0.80069 -0.79557 -0.78528 -0.74410 -0.70843 -0.67895 -0.65037 -0.62673 -0.56477 -0.54710 -0.53344 -0.50564 -0.49631 -0.48275 -0.46009 -0.43591 -0.42949 -0.42774 -0.40793 -0.39450 -0.38900 -0.38209 -0.36443 -0.35976 -0.33801 -0.33205 -0.32347 -0.31497 -0.30397 -0.27208 -0.26732 -0.25777 -0.22571 -0.21231 -0.20332 -0.19492 -0.18459 -0.06851 -0.04471 -0.01874 -0.00590 -0.00340 0.01154 0.04001 0.05095 0.07549 0.09265 0.10288 0.10904 0.11679 0.12593 0.13267 0.13825 0.15003 0.16448 0.16579 0.17782 0.19664 0.20943 0.21200 0.21503 0.25190 0.25868 0.26622 0.27029 0.28151 0.29789 0.31029 0.31488 0.32697 0.33430 0.34050 0.34533 0.34710 0.35549 0.36448 0.37131 0.38077 0.38501 0.39031 0.39289 0.40322 0.40418 0.42654 0.43300 0.44002 0.45146 0.46163 0.46932 0.47974 0.49540 0.49674 0.50109 0.52062 0.53405 0.54391 0.55822 0.57978 0.60179 0.61635 0.62017 0.62574 0.65305 0.66242 0.68769 0.69039 0.69343 0.72358 0.73942 0.76224 0.77781 0.79871 0.82628 0.83606 0.86229 0.88234 0.91277 0.92283 0.94052 0.96011 0.96618 0.97775 0.97974 1.01397 1.03174 1.07644 1.10049 1.11617 1.13361 1.15329 1.19081 1.21095 1.29724 1.34332 1.36456 1.40699 1.41497 1.49245 5.10626 5.12933 5.25466 5.87732 5.91028 5.91230 7.52903 8.81487 22.27382 22.39612 22.46008 22.51323 22.56320 22.62063 22.64387 22.68579 22.73781 22.77355 31.42693 31.48765 31.56015 191.80650 217.71712 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 Cl S N N N C C C C C C C C C C H H H H H H H H H H -0.071414 0.264043 -0.113527 -0.634053 -0.652888 0.639993 -0.425094 -0.067398 -0.445659 -0.566302 -0.400985 -0.248704 -0.088367 -0.230026 0.250141 0.270123 0.209128 0.253025 0.266992 0.249535 0.257748 0.325609 0.295564 0.309339 0.353175 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 S N N N C C C C C C C C C C -0.071414 0.264043 -0.113527 -0.012879 0.009626 0.639993 -0.425094 -0.067398 -0.175535 -0.104149 -0.133993 0.000831 -0.088367 0.027722 0.250141 0.00000 -9.34600332e-01 -6.08359221e-01 -9.74041165e-01 2.47835342e+02 -1.04453433e+01 1.34246265e+02 -1.09296694e+01 -1.03226043e+01 1.01233960e+02 -2.9599 -0.0015 -0.0011 -0.0002 4.0079 5.8591 26.2838 42.6216 61.5858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9845 42.5960 61.5474 97.4446 128.8211 161.0153 225.7472 240.5910 279.0563 295.1145 306.9429 327.6529 355.5056 409.6937 416.6982 426.7636 455.5791 471.6948 491.6590 526.9819 540.5930 564.0050 588.2489 601.8826 624.5956 681.1686 688.6246 714.8175 730.6302 802.1706 828.5318 854.8913 882.9715 891.6866 943.5636 978.2198 1004.8068 1033.7905 1037.3479 1062.7633 1107.6542 1142.2997 1155.4122 1189.7185 1236.2353 1250.2910 1279.3799 1329.7235 1384.6800 1413.9468 1421.7162 1440.2283 1450.6204 1541.7418 1576.1762 1593.4756 1597.8838 1605.3612 1649.7374 2907.6557 3009.4277 3150.5968 3159.3309 3162.4952 3177.7046 3528.3120 3536.3876 3677.7643 3682.1750 7.2537 5.0765 4.1164 7.3148 6.9435 6.7818 6.5158 4.2184 4.7058 3.5295 7.5367 6.2254 1.2036 1.2238 3.9621 3.1218 1.7714 3.3907 1.4200 3.6295 9.1792 1.2659 3.7119 5.9370 5.1312 5.6427 5.7124 6.8863 3.6563 1.3432 1.5803 3.0315 4.0869 1.6927 1.3402 2.1585 2.3302 1.5224 5.0539 2.0311 3.3118 1.3594 1.5517 1.7606 1.6874 1.5531 1.6750 1.2370 7.1457 3.4134 3.8779 3.3044 1.1158 7.0291 7.4052 7.3097 1.3846 1.3281 2.6208 1.0682 1.0902 1.0895 1.0944 1.0930 1.0964 1.0448 1.0449 1.1024 1.1049 0.0029 0.0054 0.0092 0.0409 0.0679 0.1036 0.1956 0.1439 0.2159 0.1811 0.4184 0.3938 0.0896 0.1210 0.4053 0.3350 0.2166 0.4445 0.2022 0.5939 1.5805 0.2373 0.7568 1.2672 1.1794 1.5426 1.5960 2.0731 1.1500 0.5092 0.6392 1.3053 1.8773 0.7930 0.7030 1.2170 1.3861 0.9586 3.2043 1.3516 2.3940 1.0451 1.2205 1.4683 1.5194 1.4305 1.6153 1.2887 8.0722 4.0208 4.6182 4.0384 1.3834 9.8440 10.8392 10.9355 2.0829 2.0167 4.2025 5.3210 5.8174 6.3718 6.4360 6.4409 6.5228 7.6631 7.6992 8.7853 8.8266 1.1182 2.7915 3.1525 1.2991 1.8037 3.1894 19.5720 7.2266 2.4949 4.9907 5.8099 2.9125 97.5955 180.7549 20.5539 2.3552 62.2393 21.7917 9.3196 29.0850 9.4569 260.8886 2.9201 8.4859 17.1848 38.7249 37.0124 16.2228 1.6517 43.0764 11.6271 2.5693 49.6298 39.0549 0.1881 3.3177 6.5265 8.4823 13.4892 42.1828 23.2431 10.0331 3.9351 10.8811 19.9700 3.9289 1.1265 38.8149 6.2307 13.0656 150.5000 47.8898 9.6026 2.0209 21.6087 20.6358 104.6053 104.1612 566.6559 61.1187 16.3966 2.8061 4.9457 1.9022 3.4144 42.9326 16.4614 28.8708 58.9574 17 16 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.10 0.11 0.15 -0.04 -0.14 -0.15 0.01 0.00 0.11 -0.12 0.22 0.17 -0.16 0.13 -0.07 0.04 -0.05 -0.02 -0.01 -0.08 -0.11 0.03 -0.12 -0.07 0.06 -0.07 -0.01 0.04 -0.12 -0.01 0.07 0.00 0.05 -0.03 -0.07 -0.13 0.05 0.03 0.03 0.00 -0.01 -0.06 -0.09 0.11 0.07 0.10 -0.06 0.04 0.02 -0.13 -0.11 0.12 -0.21 0.04 0.12 0.03 0.11 -0.08 -0.09 -0.19 -0.02 0.01 -0.06 -0.06 0.21 0.27 -0.19 0.31 0.17 -0.23 0.22 -0.11 -0.16 0.06 -0.14 -0.05 0.01 -0.04 -0.07 -0.06 -0.01 -0.01 -0.05 0.06 0.17 0.07 -0.08 0.26 0.18 -0.07 -0.02 0.00 0.09 -0.06 -0.04 -0.01 -0.02 -0.03 0.11 0.01 0.00 0.16 -0.02 -0.04 0.09 -0.01 0.02 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