Gaussian 09 GINC-KIMIK2100 CBGUSER 000156631 EM64L-G09RevD.01 31-Aug-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 239.65979999999985 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,16,6,7,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27ClSNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;s3;s2;s5;s5;s6s8;s6s9;s7;s7;s12;s13;s1s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21137.inp" -scrdir="/scratch/" chk=000156631.chk nprocshared=8 mem=21GB #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 000156631 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 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 5 7 4 6 25 26 27 8 9 10 11 12 13 10 17 11 18 19 20 14 21 15 22 16 23 16 24 1.7205 1.782 1.7869 1.3751 1.4105 1.0137 1.019 1.0192 1.3949 1.3948 1.3948 1.3949 1.3925 1.3924 1.3949 1.0873 1.3949 1.0872 1.0869 1.0866 1.3948 1.087 1.3949 1.0871 1.3948 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 3 3 26 2 2 8 3 3 10 2 2 12 5 5 10 5 5 11 6 6 8 6 6 9 7 7 14 7 7 15 12 12 16 13 13 16 1 1 14 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 6 25 25 26 27 27 8 9 9 10 11 11 12 13 13 10 17 17 11 18 18 8 19 19 9 20 20 14 21 21 15 22 22 16 23 23 16 24 24 14 15 15 101.277 121.7568 118.153 117.801 108.5753 108.6466 106.0109 119.9971 120.0043 119.9986 120.0083 120.0002 119.9915 119.8412 119.8239 120.3349 120.0021 121.0396 118.9583 119.9993 121.2937 118.7052 120.0035 120.711 119.2856 120.0051 122.0655 117.9275 119.8289 121.4372 118.7327 119.8377 121.1615 119.0008 120.0049 119.1956 120.7994 119.9911 119.206 120.8029 119.9822 120.0151 120.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 5 5 6 6 25 25 4 4 25 25 2 2 9 9 2 2 8 8 3 3 11 11 3 3 10 10 2 2 13 13 2 2 12 12 5 5 17 17 5 5 18 18 7 7 21 21 7 7 22 22 12 12 23 23 13 13 24 24 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 7 7 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 9 12 13 26 27 26 27 10 11 10 11 10 17 10 17 11 18 11 18 8 19 8 19 9 20 9 20 14 21 14 21 15 22 15 22 6 19 6 19 6 20 6 20 16 23 16 23 16 24 16 24 1 15 1 15 1 14 1 14 119.9959 -59.969 -59.9979 119.9772 -155.9808 89.1532 41.5858 -73.2802 -166.1118 13.809 -3.6193 176.3015 -179.9812 -0.0335 -0.0163 179.9314 179.9812 -0.5141 0.0163 179.521 179.9255 -0.0434 0.0047 -179.9642 -179.9255 0.5899 -0.0047 -179.4893 179.9835 -0.4217 0.0084 179.6032 -179.9864 -0.0185 -0.0113 179.9566 0.0058 179.9751 -179.943 0.0264 -0.0058 179.4999 -179.5233 -0.0176 0.0034 179.8883 -179.6024 0.2825 0.0024 -179.9813 -179.9662 0.0501 179.8742 -0.0122 -0.0088 -179.8952 -179.877 0.0093 0.1064 179.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 8001 NPrTT= 39707 LenC2= 6910 LenP2D= 22268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.88D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00538 0.00978 0.01148 0.01581 0.01877 0.01956 0.01996 0.02097 0.02147 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02164 0.02172 0.02174 0.02183 0.02189 0.02260 0.02319 0.02677 0.15701 0.15749 0.15867 0.15983 0.16000 0.16007 0.16010 0.16012 0.16047 0.16099 0.17830 0.21669 0.21903 0.22065 0.22108 0.23014 0.23341 0.23894 0.24293 0.24925 0.25183 0.25317 0.26826 0.27303 0.30286 0.31360 0.35134 0.35150 0.35155 0.35160 0.35166 0.35224 0.35272 0.35318 0.42210 0.42356 0.42616 0.42951 0.44047 0.44412 0.45006 0.45430 0.45914 0.46323 0.46471 0.46527 0.46631 0.46796 0.47171 0.48139 0.53525 RFO step: Lambda=-6.72456520D-08. 1 2 3 0.00129380 0.00000200 0.00000000 0.00000189 0.00000130 0.00000130 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 R27 R28 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.45468 3.47536 3.48973 2.63025 2.65170 1.93548 1.92866 1.92854 2.67623 2.67481 2.69662 2.68890 2.67178 2.67981 2.65942 2.06919 2.66271 2.06962 2.07402 2.06576 2.67152 2.06820 2.66827 2.07048 2.65923 2.06733 2.66221 2.06708 1.79455 2.13119 2.08929 2.06267 2.04355 2.04323 2.05496 2.09769 2.09927 2.08468 2.07927 2.12320 2.08072 2.15286 2.03877 2.09155 2.10086 2.08733 2.09500 2.10678 2.08413 2.09227 2.09931 2.09411 2.08975 2.09400 2.07028 2.11890 2.09718 2.09856 2.08744 2.10035 2.10001 2.08283 2.07903 2.10027 2.10388 2.07492 2.10250 2.10577 2.08090 2.07894 2.12334 1.53907 -1.66254 0.07281 -3.07386 -1.84222 1.85707 1.29017 -1.29374 3.13600 -0.00247 0.00349 -3.13499 3.08959 -0.05116 0.00751 -3.13324 -3.08727 0.05329 -0.00524 3.13531 -3.13745 -0.00202 0.00110 3.13653 3.13964 0.00059 0.00117 -3.13788 3.13727 -0.00433 0.00089 -3.14070 -3.13589 0.00784 0.00082 -3.13864 -0.00548 -3.14092 3.13527 -0.00017 0.00092 3.13990 -3.13963 -0.00065 -0.00177 3.14151 3.13983 -0.00009 -0.00161 -3.14091 3.13787 -0.00143 -3.14119 0.00096 -0.00128 3.14087 -3.14031 0.00072 -0.00101 3.14002 -0.00001 -0.00006 -0.00003 -0.00002 0.00003 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00032 -0.00001 0.00013 0.00000 -0.00009 -0.00003 0.00003 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00007 -0.00013 0.00003 -0.00005 0.00008 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00010 0.00000 0.00004 -0.00001 -0.00012 -0.00001 -0.00009 -0.00004 -0.00005 0.00007 -0.00003 -0.00025 -0.00002 -0.00012 0.00001 0.00012 -0.00010 0.00000 0.00011 -0.00006 -0.00002 0.00008 -0.00008 0.00000 0.00008 -0.00004 0.00008 -0.00003 -0.00002 0.00004 -0.00001 -0.00008 0.00008 0.00001 -0.00005 0.00000 0.00005 -0.00001 0.00010 -0.00009 -0.00007 0.00012 -0.00005 -0.00009 -0.00003 0.00011 -0.00015 0.00001 0.00014 -0.00005 0.00016 0.00106 0.00069 0.00190 0.00246 -0.00137 -0.00081 -0.00147 -0.00149 0.00176 0.00174 -0.00017 -0.00003 -0.00038 -0.00023 0.00005 -0.00038 0.00025 -0.00018 -0.00005 0.00008 -0.00003 0.00010 -0.00008 0.00005 -0.00010 0.00003 -0.00031 -0.00052 0.00007 -0.00014 0.00023 0.00040 -0.00013 0.00004 0.00027 0.00014 0.00012 0.00000 -0.00002 -0.00015 0.00042 0.00028 -0.00004 -0.00001 0.00017 0.00020 0.00016 0.00000 -0.00001 -0.00017 0.00010 0.00006 0.00007 0.00004 -0.00016 -0.00013 0.00001 0.00004 -0.00001 -0.00009 -0.00004 0.00013 0.00010 0.00003 0.00013 0.00006 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00005 0.00011 -0.00009 -0.00006 -0.00034 -0.00050 0.00005 0.00003 -0.00008 0.00005 -0.00001 -0.00004 -0.00005 0.00006 -0.00001 0.00004 -0.00004 -0.00001 0.00005 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00006 0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00006 0.00001 -0.00001 0.00000 -0.00002 -0.00005 0.00007 -0.00003 0.00003 0.00000 0.00152 0.00154 -0.00159 -0.00113 0.00075 0.00253 -0.00216 -0.00038 -0.00131 -0.00172 0.00156 0.00115 0.00043 0.00011 0.00041 0.00009 -0.00038 0.00002 -0.00036 0.00004 -0.00044 -0.00037 -0.00004 0.00003 0.00050 0.00021 0.00009 -0.00020 0.00029 0.00035 -0.00019 -0.00013 -0.00019 -0.00031 0.00025 0.00013 -0.00022 -0.00028 0.00010 0.00004 0.00011 0.00041 -0.00029 0.00001 0.00005 0.00006 -0.00001 0.00000 -0.00017 -0.00004 -0.00006 0.00008 -0.00006 0.00002 -0.00006 0.00002 0.00012 0.00004 -0.00001 -0.00010 0.00031 -0.00010 0.00009 0.00013 0.00001 0.00000 0.00015 0.00001 -0.00002 -0.00004 -0.00006 -0.00003 0.00003 -0.00014 0.00005 -0.00003 0.00008 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00014 -0.00001 0.00005 -0.00001 -0.00015 -0.00002 -0.00008 -0.00009 0.00006 -0.00003 -0.00010 -0.00060 -0.00052 -0.00007 0.00005 0.00004 -0.00006 -0.00001 0.00007 -0.00011 0.00004 0.00007 -0.00004 -0.00003 0.00007 0.00000 0.00007 -0.00007 -0.00001 0.00005 -0.00004 -0.00007 0.00012 -0.00005 -0.00005 0.00001 0.00004 0.00001 0.00014 -0.00015 -0.00006 0.00011 -0.00005 -0.00011 -0.00007 0.00018 -0.00018 0.00004 0.00013 0.00147 0.00170 -0.00053 -0.00044 0.00266 0.00499 -0.00353 -0.00120 -0.00279 -0.00322 0.00331 0.00288 0.00026 0.00008 0.00003 -0.00014 -0.00033 -0.00036 -0.00011 -0.00014 -0.00048 -0.00029 -0.00006 0.00013 0.00042 0.00026 -0.00001 -0.00017 -0.00003 -0.00018 -0.00012 -0.00027 0.00003 0.00009 0.00012 0.00017 0.00005 -0.00014 0.00022 0.00003 0.00010 0.00026 0.00013 0.00029 0.00002 0.00005 0.00017 0.00020 -0.00001 -0.00004 -0.00007 -0.00010 0.00004 0.00009 0.00001 0.00006 -0.00004 -0.00009 -0.00001 -0.00006 3.45499 3.47526 3.48981 2.63038 2.65171 1.93549 1.92881 1.92855 2.67621 2.67478 2.69657 2.68887 2.67181 2.67966 2.65947 2.06915 2.66279 2.06961 2.07400 2.06573 2.67148 2.06820 2.66841 2.07047 2.65928 2.06732 2.66206 2.06707 1.79447 2.13110 2.08935 2.06264 2.04345 2.04264 2.05444 2.09761 2.09932 2.08472 2.07921 2.12319 2.08079 2.15275 2.03881 2.09162 2.10083 2.08729 2.09507 2.10678 2.08420 2.09220 2.09930 2.09416 2.08971 2.09393 2.07040 2.11885 2.09713 2.09858 2.08748 2.10036 2.10015 2.08267 2.07898 2.10038 2.10383 2.07481 2.10243 2.10595 2.08073 2.07898 2.12347 1.54054 -1.66084 0.07228 -3.07430 -1.83956 1.86206 1.28664 -1.29493 3.13322 -0.00569 0.00680 -3.13211 3.08985 -0.05108 0.00755 -3.13338 -3.08759 0.05293 -0.00535 3.13517 -3.13793 -0.00232 0.00104 3.13666 3.14006 0.00085 0.00116 -3.13805 3.13724 -0.00451 0.00078 -3.14097 -3.13586 0.00793 0.00093 -3.13847 -0.00542 -3.14106 3.13550 -0.00013 0.00101 3.14016 -3.13950 -0.00036 -0.00175 3.14155 3.13999 0.00011 -0.00162 -3.14096 3.13780 -0.00153 -3.14116 0.00105 -0.00128 3.14093 -3.14035 0.00063 -0.00102 3.13996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.004578 0.001294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.726433e-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 R27 R28 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 5 7 4 6 25 26 27 8 9 10 11 12 13 10 17 11 18 19 20 14 21 15 22 16 23 16 24 1.8281 1.8391 1.8467 1.3919 1.4032 1.0242 1.0206 1.0205 1.4162 1.4155 1.427 1.4229 1.4138 1.4181 1.4073 1.095 1.409 1.0952 1.0975 1.0932 1.4137 1.0944 1.412 1.0956 1.4072 1.094 1.4088 1.0939 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 4 6 3 3 26 2 2 8 3 3 10 2 2 12 5 5 10 5 5 11 6 6 8 6 6 9 7 7 14 7 7 15 12 12 16 13 13 16 1 1 14 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 6 25 25 26 27 27 8 9 9 10 11 11 12 13 13 10 17 17 11 18 18 8 19 19 9 20 20 14 21 21 15 22 22 16 23 23 16 24 24 14 15 15 102.8202 122.1084 119.7075 118.1821 117.0867 117.0687 117.7403 120.1885 120.2794 119.4436 119.1331 121.6503 119.2164 123.3496 116.813 119.8367 120.3704 119.5951 120.0345 120.7096 119.412 119.8783 120.2815 119.9838 119.7338 119.9773 118.6183 121.4043 120.1596 120.2389 119.6015 120.3412 120.3215 119.3371 119.1198 120.3367 120.5434 118.884 120.4644 120.6515 119.2269 119.1146 121.6585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 5 5 6 6 25 25 4 4 25 25 2 2 9 9 2 2 8 8 3 3 11 11 3 3 10 10 2 2 13 13 2 2 12 12 5 5 17 17 5 5 18 18 7 7 21 21 7 7 22 22 12 12 23 23 13 13 24 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 7 7 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 9 12 13 26 27 26 27 10 11 10 11 10 17 10 17 11 18 11 18 8 19 8 19 9 20 9 20 14 21 14 21 15 22 15 22 6 19 6 19 6 20 6 20 16 23 16 23 16 24 16 24 1 15 1 15 1 14 1 88.182 -95.2566 4.1716 -176.1192 -105.5512 106.402 73.9211 -74.1257 179.6797 -0.1416 0.1997 -179.6216 177.0207 -2.9313 0.4305 -179.5215 -176.8873 3.0532 -0.3003 179.6402 -179.7626 -0.116 0.0632 179.7098 179.8883 0.0339 0.0671 -179.7873 179.7521 -0.2479 0.0513 -179.9487 -179.6732 0.4492 0.0468 -179.8308 -0.3138 -179.9613 179.6379 -0.0096 0.0526 179.9029 -179.8876 -0.0374 -0.1012 179.995 179.8987 -0.005 -0.0923 -179.961 179.7865 -0.0822 -179.977 0.0551 -0.0735 179.9587 -179.9265 0.0414 -0.058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.65979999999985 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,16,6,7,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27ClSNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;s3;s2;s5;s5;s6s8;s6s9;s7;s7;s12;s13;s1s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.292372 0.000000 9.492056 5.982364 0.000000 9.613574 6.806991 1.375092 0.000000 6.867434 1.781960 4.200404 5.060822 0.000000 8.470915 4.571821 1.410544 2.433562 2.789861 0.000000 4.505425 1.786947 6.569210 7.166854 2.759338 5.223754 0.000000 7.795036 2.757960 3.705390 4.840675 1.394851 2.416026 3.827402 0.000000 6.771559 2.758028 3.705404 4.236366 1.394815 2.416121 3.227073 2.415905 0.000000 8.547527 4.058225 2.429647 3.686121 2.416019 1.394840 4.948306 1.394898 2.789723 0.000000 7.625709 4.058244 2.429624 2.846389 2.415954 1.394927 4.500058 2.789646 1.394898 2.415905 0.000000 3.999331 2.758337 6.488219 7.079132 3.225090 5.246291 1.392460 3.946379 3.713134 4.912757 4.727412 0.000000 3.999662 2.758086 7.501464 7.928435 3.823621 6.192975 1.392442 5.053405 3.945611 6.115812 5.237736 2.415855 0.000000 2.702536 4.058483 7.363093 7.772189 4.498406 6.235171 2.411797 5.238491 4.727295 6.063237 5.627447 1.394849 2.789543 0.000000 2.703051 4.058441 8.269955 8.553067 4.945288 7.050427 2.411950 6.116070 4.912147 7.073370 6.062610 2.789755 1.394921 2.415889 0.000000 1.720473 4.571900 8.207495 8.481039 5.221386 7.068943 2.784953 6.193344 5.245817 7.050615 6.234745 2.415925 2.415894 1.394751 1.394840 0.000000 8.136104 2.911363 4.571498 5.789809 2.166041 3.394194 4.100724 1.087264 3.408121 2.143945 3.876780 4.153995 5.403321 5.489722 6.486813 6.522862 0.000000 6.297988 2.916059 4.568828 4.866790 2.168629 3.392470 3.049320 3.409724 1.087223 3.876725 2.141172 3.759621 3.380623 4.596013 4.291672 4.823466 4.320815 0.000000 9.370444 4.905151 2.670855 4.025030 3.396155 2.162308 5.840255 2.147201 3.876597 1.086935 3.405693 5.684169 7.074578 6.820834 8.016580 7.905759 2.453012 4.963643 0.000000 7.811024 4.890122 2.693944 2.558257 3.386249 2.176241 5.137289 3.875751 2.132215 3.414103 1.086638 5.386768 5.660067 6.108946 6.351375 6.556022 4.962986 2.426035 4.324045 0.000000 4.843772 2.915836 6.020308 6.747147 3.047218 4.823012 2.167816 3.380805 3.758581 4.291615 4.595088 1.087007 3.409312 2.141249 3.876555 3.392262 3.455387 4.102894 4.922752 5.384445 0.000000 4.847319 2.910485 7.840811 8.257866 4.095821 6.521733 2.164992 5.402295 4.152587 6.485606 5.488357 3.407607 1.087087 3.876512 2.144279 3.394237 5.765421 3.454386 7.474629 5.856172 4.319774 0.000000 2.865679 4.904592 7.581966 7.971794 5.151357 6.570212 3.391863 5.679729 5.396825 6.369873 6.118943 2.146268 3.876496 1.087031 3.406311 2.163237 5.878769 5.391366 7.013034 6.597010 2.447653 4.963506 0.000000 2.866565 4.904495 9.098525 9.289310 5.836662 7.905336 3.392024 7.074332 5.683158 8.016227 6.819956 3.876683 2.146422 3.406296 1.087005 2.163332 7.475295 4.922195 8.991792 6.992742 4.963533 2.452371 4.313649 0.000000 10.141616 6.517127 1.013705 2.057638 4.758462 2.085910 7.180690 3.988497 4.497992 2.600452 3.329558 7.001813 8.215581 7.905028 8.997890 8.857638 4.676742 5.438508 2.406902 3.698390 6.400998 8.595583 8.036467 9.876828 0.000000 10.618094 7.700065 1.954989 1.019008 5.939961 3.232903 8.149286 5.621722 5.152387 4.380437 3.759168 8.078506 8.912161 8.785616 9.557911 9.499131 6.518883 5.780208 4.544665 3.435022 7.714361 9.203227 8.966366 10.279489 2.276847 0.000000 9.252664 7.082795 1.956004 1.019236 5.373994 2.882173 7.223085 5.156372 4.569945 4.037581 3.255467 6.955767 7.991702 7.504476 8.473710 8.247930 6.076889 5.168962 4.339562 2.968082 6.602742 8.436146 7.582057 9.225998 2.446229 1.627931 0.000000 0.7663957 0.1888659 0.1655684 -9.94405 -9.93020 -9.91505 -9.91397 -9.91374 -9.91195 -9.91142 -9.90249 -9.89858 -9.89855 -9.89013 -9.18688 -7.67818 -7.01215 -6.99879 -6.99818 -5.70146 -5.69588 -5.68685 -0.93400 -0.83106 -0.79846 -0.78268 -0.74874 -0.71031 -0.69348 -0.67969 -0.66098 -0.61379 -0.56710 -0.56362 -0.54406 -0.52467 -0.49988 -0.48557 -0.46909 -0.45865 -0.43233 -0.42179 -0.40346 -0.40264 -0.39037 -0.38763 -0.37384 -0.36911 -0.35916 -0.34363 -0.32440 -0.31923 -0.31210 -0.30558 -0.28596 -0.27034 -0.26699 -0.23925 -0.23200 -0.22610 -0.22264 -0.19197 -0.16132 -0.04673 -0.04472 -0.03347 -0.01918 0.02578 0.04523 0.05380 0.05922 0.06944 0.09750 0.10972 0.11747 0.12270 0.13012 0.13738 0.14211 0.15134 0.16378 0.16613 0.16849 0.17445 0.19634 0.20478 0.21223 0.22097 0.24108 0.25327 0.26026 0.27803 0.29101 0.30172 0.31266 0.32068 0.32335 0.32833 0.33702 0.33938 0.34179 0.34420 0.35629 0.35999 0.36634 0.37398 0.38231 0.38614 0.39373 0.40783 0.41282 0.41439 0.42509 0.42538 0.43107 0.44247 0.44611 0.45456 0.46184 0.47565 0.48092 0.48535 0.50133 0.50996 0.52151 0.53007 0.54244 0.56765 0.59422 0.62086 0.62465 0.63412 0.63891 0.64571 0.65537 0.66514 0.67162 0.68764 0.69236 0.72358 0.73079 0.74605 0.77205 0.79084 0.80219 0.82624 0.84386 0.85630 0.91182 0.91536 0.92020 0.94602 0.95022 0.95901 0.97463 1.00598 1.01421 1.04229 1.05021 1.05927 1.08217 1.11149 1.16075 1.18727 1.21616 1.22952 1.29998 1.32337 1.37353 1.45952 1.46545 1.48802 5.17205 5.18731 5.26740 5.87251 5.90465 5.90615 7.52616 8.85433 22.26528 22.31057 22.51810 22.55028 22.56908 22.58613 22.63889 22.65674 22.68651 22.71422 22.79176 22.80862 31.40610 31.50944 191.79767 217.76863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V -100.70565 -88.07415 -14.03668 -14.02905 -9.95850 -9.94405 -9.93020 -9.91505 -9.91397 -9.91374 -9.91195 -9.91142 -9.90249 -9.89858 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2.176291 3.450875 3.652673 1.094966 3.436588 2.173019 3.926227 3.799714 4.770710 4.989791 5.767093 5.838370 0.000000 7.704720 2.950288 4.636028 4.958140 2.173825 3.444894 3.779856 3.435677 1.095196 3.918756 2.173101 3.896182 4.962778 5.134753 5.986570 6.037986 4.337901 0.000000 9.068205 5.001010 2.672823 4.063482 3.441879 2.192319 5.664323 2.171905 3.921092 1.097524 3.454872 5.341865 6.959432 6.422329 7.824403 7.571925 2.499703 5.016253 0.000000 9.267542 5.017340 2.693078 2.544487 3.452617 2.170180 5.766364 3.924274 2.187606 3.442068 1.093154 5.428154 7.113238 6.552877 8.008462 7.746238 5.019224 2.524297 4.349506 0.000000 4.972705 3.039446 5.243210 6.035404 2.575451 4.074920 2.180664 3.019128 3.023082 3.745594 3.754398 1.094444 3.444606 2.173689 3.929233 3.423659 3.391060 3.394514 4.498927 4.515939 0.000000 4.969006 2.890874 8.766731 9.623583 4.593829 7.379259 2.186377 5.372922 5.481666 6.735154 6.826207 3.445620 1.095650 3.925295 2.170275 3.421022 5.125274 5.322171 7.454901 7.612789 4.354064 0.000000 2.929536 5.058090 7.300662 7.991225 5.054633 6.335406 3.443612 5.369951 5.440172 6.001539 6.069558 2.181208 3.923634 1.093986 3.448062 2.177545 5.483654 5.602155 6.545028 6.659655 2.506886 5.019257 0.000000 2.930339 4.969971 10.128965 10.952509 6.324346 8.827949 3.448574 6.969452 7.103614 8.204864 8.323578 3.928642 2.180908 3.448433 1.093854 2.180005 6.696262 6.938191 8.840019 9.046326 5.023071 2.503415 4.349117 0.000000 10.493670 6.613939 1.024213 2.097442 4.802252 2.091782 7.288941 4.005962 4.542566 2.604427 3.377123 6.762892 8.684703 7.779613 9.503297 9.084241 4.709478 5.507845 2.392969 3.709172 5.731060 9.250964 7.690983 10.574670 0.000000 11.746281 7.479514 2.067024 1.020603 5.711263 3.096802 8.349990 5.495790 4.839246 4.338129 3.464278 7.917924 9.752151 8.995209 10.650039 10.292672 6.447006 5.436438 4.622763 3.022318 6.886782 10.247751 8.934930 11.718437 2.599720 0.000000 10.815460 7.509885 2.066779 1.020537 5.720314 3.101547 7.999092 5.504806 4.848654 4.343996 3.471851 7.293959 9.404926 8.170979 10.105910 9.537124 6.457583 5.447041 4.628203 3.030278 6.214156 10.062485 7.922821 11.194379 2.600523 1.747212 0.000000 0.8934468 0.1638962 0.1470118 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 39707 LenC2= 6782 LenP2D= 21717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.04D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1430.22443871359 -1430.29628711677 -0.071848403179 -1430.48567696299 -0.189389846219 -1430.47887216886 0.006804794131 -1430.49899625791 -0.020124089048 -1430.50366642849 -0.004670170588 -1430.50370351980 -0.000037091305 -1430.50371801643 -0.000014496635 -1430.50381654612 -0.000098529682 -1430.50381654070 0.000000005412 -1430.50381675936 -0.000000218661 -1430.50381700737 -0.000000248004 -1430.50381702158 -0.000000014217 -1430.50381702206 -0.000000000476 -1430.50381702214 -0.000000000079 -1430.50381702214 0.000000000000 -1430.50381702214 0.000000000004 -1430.50381702 17 1.426381228116e+03 -5.744911353841e+03 1.701268091001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153739. IVT= 138988 IEndB= 138988 NGot= 2818572288 MDV= 2624358750 LenX= 2624358750 LenY= 2624319105 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78132299e+00 -1.04206978e+00 7.75460075e-01 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 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.033425988 -0.032472304 0.004569000 0.005132537 0.037715619 -0.006855749 0.009096101 0.041570269 0.013682968 -0.006670103 -0.026089126 -0.006829349 0.001509973 -0.002227304 0.002062973 -0.028376008 -0.022410052 -0.003514772 -0.004309273 0.000114416 -0.000116111 -0.004975878 0.005422118 0.007764225 -0.003642898 -0.005782055 -0.006278879 -0.003094006 0.010444602 0.011366956 0.014432129 -0.007098086 -0.017536842 0.000210455 -0.004797720 0.010520686 0.004455427 0.003665313 -0.008939857 -0.002234239 -0.006080565 0.011910261 0.009471186 -0.000854073 -0.009439247 -0.020857787 0.020812203 -0.004219557 0.003170958 0.004050208 0.002630926 0.004954745 0.000793967 -0.003027424 -0.004986140 0.000609904 0.004896896 -0.006142780 -0.004731770 0.000215930 -0.004655325 0.002202942 0.002184628 -0.002384920 0.003331497 -0.003575487 0.001882342 -0.003755248 0.003948758 0.004325511 -0.002160350 -0.003050922 -0.002146291 0.004875354 0.010280690 -0.009084136 0.000230727 -0.014661023 0.011492434 -0.017380486 0.002010322 0.041570269 0.011911585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1430.52913033324 -1430.52915741150 -0.000027078258 -1430.52915727925 0.000000132248 -1430.52915761018 -0.000000330929 -1430.52915765889 -0.000000048707 -1430.52915766040 -0.000000001511 -1430.52915766049 -0.000000000085 -1430.52915766052 -0.000000000032 -1430.52915766050 0.000000000014 -1430.52915766 9 1.425223129960e+03 -5.683751378804e+03 1.671403740459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153739. IVT= 138988 IEndB= 138988 NGot= 2818572288 MDV= 2624358750 LenX= 2624358750 LenY= 2624319105 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -100.694534 -88.087228 -14.050087 -14.026721 -9.958944 -9.955708 -9.939237 -9.927788 -9.917466 -9.916627 -9.914839 -9.913464 -9.911724 -9.911463 -9.909390 -9.901938 -9.173559 -7.688467 -6.999262 -6.985580 -6.985344 -5.711888 -5.706528 -5.697627 -0.916618 -0.804345 -0.790162 -0.762848 -0.742919 -0.702918 -0.685894 -0.680161 -0.658626 -0.614729 -0.563215 -0.560301 -0.542720 -0.522266 -0.495507 -0.485199 -0.483745 -0.459106 -0.426071 -0.413900 -0.403765 -0.401458 -0.390008 -0.384743 -0.377816 -0.363264 -0.347311 -0.342420 -0.322694 -0.314328 -0.308330 -0.293991 -0.291989 -0.266756 -0.261155 -0.237991 -0.234537 -0.229850 -0.218169 -0.183837 -0.180956 -0.048494 -0.038546 -0.036004 -0.035626 -0.007516 0.022364 0.039546 0.043660 0.058196 0.093432 0.099841 0.107734 0.119663 0.134146 0.140434 0.144302 0.148963 0.154314 0.155896 0.162661 0.167112 0.189153 0.202006 0.210310 0.213952 0.230713 0.241868 0.267397 0.275376 0.289214 0.295788 0.304604 0.311577 0.318610 0.328539 0.330739 0.333790 0.339562 0.342840 0.350612 0.359957 0.364190 0.371665 0.377761 0.388590 0.393060 0.399843 0.404213 0.407517 0.410057 0.416561 0.419737 0.436163 0.436288 0.444771 0.451522 0.461789 0.469319 0.499308 0.502711 0.507658 0.512899 0.525082 0.531013 0.538790 0.582871 0.594581 0.610859 0.618833 0.633467 0.634010 0.636302 0.646041 0.671587 0.689500 0.694196 0.714758 0.722248 0.739607 0.771629 0.780513 0.803984 0.819726 0.830726 0.887850 0.903824 0.910403 0.936119 0.941365 0.944224 0.949813 0.961471 0.989029 1.016985 1.033518 1.037469 1.064192 1.082578 1.105958 1.158226 1.178901 1.185640 1.252097 1.261511 1.315280 1.329405 1.427276 1.467997 1.473104 5.153197 5.170584 5.264921 5.882907 5.913939 5.917772 7.522904 8.806716 22.260914 22.301613 22.517457 22.537775 22.562849 22.571530 22.627412 22.634105 22.681094 22.689045 22.771085 22.775248 31.391952 31.491822 191.789624 217.706813 137.016915 121.095994 22.048492 22.051258 15.956781 15.957073 15.956084 15.955851 15.955208 15.955029 15.955391 15.955284 15.955035 15.955271 15.955125 15.954949 21.398066 18.392596 20.479141 20.497526 20.497440 17.452235 17.460774 17.472741 1.981542 1.815589 1.631721 2.205384 1.913191 2.065830 1.617623 1.614017 1.918670 2.122970 1.434816 1.471529 1.661975 1.590033 1.518699 1.306882 1.322882 1.449315 1.512660 1.484016 1.346644 1.452118 1.431843 1.192209 1.195971 1.774713 1.060006 1.167397 1.556852 1.626915 1.368932 1.635950 1.638968 1.588526 2.364943 1.856453 1.130800 1.142847 1.715952 1.709055 1.684870 1.337105 1.444846 1.604578 1.607992 2.634381 2.053637 2.330089 1.664277 1.280115 1.731496 1.630603 1.295877 1.418045 1.319206 1.574872 1.415143 1.279746 1.368426 1.395219 1.480137 1.515725 1.483852 1.198365 0.972033 0.911368 1.474360 1.316158 1.287100 1.560708 1.401936 1.296927 1.339189 1.500280 1.461343 1.653236 1.511923 1.593483 1.604513 1.487973 1.612261 1.582981 1.740745 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 0.74383 1.22403 0.97448 1.01058 1.08612 0.92920 1.78968 1.79824 1.79970 0.22836 0.22790 0.22800 0.75664 0.86331 0.87961 0.71900 0.88895 0.92524 0.74104 1.22734 0.97808 1.00704 1.07697 0.86402 1.78816 1.80169 1.80562 0.21206 0.21054 0.20989 0.57420 0.73962 0.79039 0.26276 0.69473 0.79001 1.15903 0.83137 0.80967 0.71890 1.03328 1.05997 1.01667 0.25224 0.28572 0.24255 1.15910 0.83154 0.81792 0.72265 1.06164 0.90077 1.14743 0.33491 0.16809 0.43539 1.17438 0.81406 0.73620 0.61175 0.83255 0.86095 0.89175 0.12384 0.14350 0.09800 1.17447 0.81406 0.77353 0.31345 0.81026 0.84122 0.90045 0.00216 0.01308 -0.10849 1.17447 0.81401 0.74684 0.62720 0.87115 0.86603 0.82184 0.01731 0.07930 0.17202 1.17443 0.81405 0.75744 0.51512 0.86492 0.85370 0.88113 0.03546 0.21708 0.06944 1.17444 0.81404 0.75714 0.52541 0.86563 0.82934 0.90351 0.02916 0.07776 0.21624 1.17431 0.81417 0.74474 0.53377 0.88195 0.85586 0.89683 0.17779 0.15549 0.18220 1.17433 0.81414 0.74836 0.52660 0.87810 0.87575 0.87754 0.13251 0.21529 0.12440 1.17437 0.81410 0.75369 0.51785 0.94450 0.85879 0.81343 0.11741 0.02210 0.12196 1.17437 0.81414 0.75328 0.52388 0.89496 0.89003 0.83024 -0.07685 0.20539 0.22174 1.17439 0.81409 0.75386 0.52140 0.89491 0.89103 0.82811 -0.06953 0.20175 0.22104 1.17439 0.81411 0.75505 0.51087 0.94419 0.85742 0.81151 0.15729 0.04429 0.13764 1.17450 0.81403 0.75058 0.63043 0.81903 0.86921 0.84632 -0.03102 0.05838 0.16068 0.51385 0.23231 0.51374 0.23361 0.51421 0.26683 0.50977 0.22176 0.51108 0.22651 0.51366 0.24214 0.51176 0.23521 0.51159 0.23351 0.49806 0.21418 0.49647 0.19849 0.49655 0.19855 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 27 Cl S N N C C C C C C C C C C C C H H H H H H H H H H H -0.072872 0.225835 -0.409405 -0.579442 -0.286980 0.465788 -0.190172 -0.182782 -0.192657 -0.417124 -0.367019 -0.138199 -0.231177 -0.231056 -0.206768 -0.092141 0.253840 0.252650 0.218961 0.268472 0.262413 0.244208 0.253029 0.254897 0.287767 0.305035 0.304898 0.00000 -2.49372434e+00 -6.14603545e-01 5.80019174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3384 -1.5622 1.4743 6.6925 -87.8156 -104.0344 -105.7544 17.1918 -12.2163 0.3483 11.3859 -4.8329 -6.5529 17.1918 -12.2163 0.3483 -358.7474 -17.8717 13.4035 -64.6096 -22.3306 6.7224 -65.0634 -1.7390 9.9629 -6.6483 -6608.9561 -962.4352 -668.3907 513.2933 -434.1769 33.5558 168.3865 -187.4251 200.4859 -1267.0363 -1325.2300 -271.4181 29.7101 -81.1498 -16.9448 0 -1430.5291577 3.481E-9 2.877E-5 8.4651067,-3.5931515,-4.8719553,12.7816981,-9.0824867,0.2589774 C01 [X(C12H11Cl1N2S1)] -2.4937243 -0.6146035 0.5800192 @ -0.000010862 -0.000002551 -0.000001908 -0.000015742 -0.000044741 0.000036426 0.000003550 -0.000113238 0.000050553 0.000090522 0.000080492 -0.000027099 0.000069469 0.000053461 -0.000021548 0.000025128 0.000080804 -0.000020941 -0.000027847 -0.000027723 -0.000010906 -0.000007158 -0.000001958 -0.000007192 0.000006074 0.000003657 0.000004899 -0.000029914 -0.000026747 -0.000001565 -0.000033007 -0.000020364 0.000013344 -0.000001755 0.000023794 -0.000012662 -0.000028700 0.000005255 -0.000008872 0.000005952 0.000000419 0.000001171 0.000017317 -0.000024833 0.000009835 0.000010997 -0.000003518 -0.000003624 0.000004958 0.000003289 -0.000007538 -0.000006772 -0.000002747 -0.000000466 0.000008812 0.000012487 -0.000005817 0.000011864 0.000005804 0.000001547 0.000003749 -0.000005355 0.000005043 0.000016014 -0.000011445 -0.000004234 -0.000003937 -0.000002747 -0.000000774 -0.000004908 -0.000001052 -0.000011303 -0.000002738 0.000040582 0.000001493 -0.000053736 -0.000016264 0.000000221 -0.000047331 -0.000004759 0.000021915 239.65979999999985 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,16,6,7,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27ClSNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;s3;s2;s5;s5;s6s8;s6s9;s7;s7;s12;s13;s1s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000156631 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.65979999999985 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,16,6,7,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27ClSNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;s3;s2;s5;s5;s6s8;s6s9;s7;s7;s12;s13;s1s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4731.inp" -scrdir="/scratch/" chk=000156631-Freq.chk nprocshared=8 mem=21GB #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 000156631 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 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000132 0.000042 0.088220 0.032126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.997602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.5953417852 198 452 198 65 65 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 27 27 27 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 0 239.65979999999985 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,16,6,7,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27ClSNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;s3;s2;s5;s5;s6s8;s6s9;s7;s7;s12;s13;s1s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.481443 0.000000 10.108805 6.083453 0.000000 10.835757 6.942589 1.391870 0.000000 7.186206 1.839080 4.245862 5.138583 0.000000 9.027795 4.680734 1.403222 2.445930 2.842905 0.000000 4.636985 1.846683 6.791402 7.639022 2.880909 5.444080 0.000000 7.629053 2.829694 3.729546 4.902889 1.416200 2.458066 3.656275 0.000000 7.752101 2.830334 3.745771 4.298131 1.415450 2.452271 3.730470 2.445378 0.000000 8.540155 4.144156 2.440292 3.733034 2.449782 1.426992 4.890186 1.407305 2.823582 0.000000 8.655078 4.148511 2.467612 2.889860 2.454786 1.422905 4.950648 2.831281 1.409047 2.458282 0.000000 4.115604 2.877479 6.288022 7.093151 3.095019 5.064465 1.413844 3.659063 3.717771 4.617287 4.669209 0.000000 4.112291 2.789942 8.205206 9.051783 4.209984 6.852210 1.418093 4.950974 5.058287 6.241855 6.331733 2.450510 0.000000 2.799022 4.183308 7.351690 8.107450 4.498231 6.235740 2.450698 4.949001 5.033784 5.804392 5.881972 1.413707 2.829661 0.000000 2.798744 4.123768 9.051321 9.871824 5.329962 7.762753 2.455125 5.971640 6.094209 7.169228 7.276250 2.834798 1.411986 2.458834 0.000000 1.828140 4.653635 8.657773 9.434101 5.424132 7.478295 2.808845 5.949434 6.062688 6.962683 7.064592 2.432076 2.429004 1.407202 1.408780 0.000000 7.487196 2.952094 4.610895 5.867903 2.176291 3.450875 3.652673 1.094966 3.436588 2.173020 3.926227 3.799714 4.770709 4.989790 5.767093 5.838370 0.000000 7.704721 2.950288 4.636028 4.958139 2.173825 3.444895 3.779857 3.435677 1.095196 3.918756 2.173101 3.896182 4.962779 5.134753 5.986570 6.037987 4.337901 0.000000 9.068204 5.001010 2.672824 4.063483 3.441879 2.192318 5.664323 2.171905 3.921092 1.097524 3.454872 5.341865 6.959432 6.422328 7.824403 7.571925 2.499703 5.016253 0.000000 9.267542 5.017339 2.693077 2.544487 3.452616 2.170181 5.766364 3.924274 2.187606 3.442068 1.093154 5.428154 7.113238 6.552877 8.008463 7.746238 5.019225 2.524296 4.349506 0.000000 4.972704 3.039445 5.243211 6.035404 2.575451 4.074920 2.180664 3.019128 3.023081 3.745594 3.754398 1.094444 3.444606 2.173688 3.929234 3.423659 3.391060 3.394514 4.498927 4.515939 0.000000 4.969007 2.890874 8.766732 9.623584 4.593829 7.379259 2.186378 5.372922 5.481666 6.735154 6.826207 3.445620 1.095650 3.925295 2.170274 3.421022 5.125273 5.322172 7.454901 7.612789 4.354064 0.000000 2.929536 5.058090 7.300663 7.991226 5.054633 6.335406 3.443612 5.369951 5.440172 6.001539 6.069559 2.181208 3.923634 1.093987 3.448063 2.177545 5.483654 5.602155 6.545028 6.659655 2.506886 5.019258 0.000000 2.930339 4.969971 10.128965 10.952510 6.324346 8.827949 3.448574 6.969452 7.103614 8.204864 8.323578 3.928642 2.180909 3.448434 1.093854 2.180005 6.696262 6.938191 8.840019 9.046327 5.023072 2.503415 4.349117 0.000000 10.493670 6.613939 1.024213 2.097442 4.802252 2.091782 7.288942 4.005963 4.542566 2.604427 3.377123 6.762893 8.684703 7.779614 9.503298 9.084241 4.709479 5.507845 2.392970 3.709172 5.731061 9.250964 7.690983 10.574671 0.000000 11.746281 7.479514 2.067024 1.020603 5.711263 3.096803 8.349990 5.495790 4.839247 4.338130 3.464278 7.917925 9.752151 8.995209 10.650039 10.292672 6.447007 5.436438 4.622764 3.022318 6.886783 10.247751 8.934930 11.718438 2.599721 0.000000 10.815460 7.509885 2.066779 1.020537 5.720314 3.101548 7.999092 5.504806 4.848654 4.343996 3.471850 7.293960 9.404926 8.170979 10.105910 9.537124 6.457583 5.447041 4.628203 3.030278 6.214156 10.062486 7.922821 11.194379 2.600523 1.747212 0.000000 C12H11ClN2S 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 0 239.65979999999985 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,16,6,7,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27ClSNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;s3;s2;s5;s5;s6s8;s6s9;s7;s7;s12;s13;s1s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8934469 0.1638961 0.1470118 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= 8001 NPrTT= 39707 LenC2= 6782 LenP2D= 21717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.04D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1430.27271913185 -1430.32899415276 -0.056275020909 -1430.51197554281 -0.182981390044 -1430.50896261728 0.003012925532 -1430.52201299468 -0.013050377405 -1430.52905989258 -0.007046897902 -1430.52909145114 -0.000031558554 -1430.52910981705 -0.000018365914 -1430.52911091652 -0.000001099469 -1430.52916776163 -0.000056845112 -1430.52916799778 -0.000000236144 -1430.52916782613 0.000000171648 -1430.52916810474 -0.000000278609 -1430.52916811021 -0.000000005471 -1430.52916811048 -0.000000000269 -1430.52916811049 -0.000000000010 -1430.52916811049 -0.000000000004 -1430.52916811 17 1.425223244608e+03 -5.683751907060e+03 1.671404152557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154063. IVT= 139312 IEndB= 139312 NGot= 2818572288 MDV= 2624358426 LenX= 2624358426 LenY= 2624318781 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022936. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.03D-14 1.19D-09 XBig12= 5.07D+02 1.06D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.03D-14 1.19D-09 XBig12= 7.34D+01 1.27D+00. 81 vectors produced by pass 2 Test12= 1.03D-14 1.19D-09 XBig12= 8.45D-01 1.09D-01. 81 vectors produced by pass 3 Test12= 1.03D-14 1.19D-09 XBig12= 1.07D-03 3.40D-03. 69 vectors produced by pass 4 Test12= 1.03D-14 1.19D-09 XBig12= 1.75D-07 4.10D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.19D-09 XBig12= 2.53D-11 4.58D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.19D-09 XBig12= 6.06D-15 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 409 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.010 15.119 153.381 1.725 -1.148 110.712 438.556 41.984 314.939 1.316 -7.474 213.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT999.600S 2017-08-31T10:40:05.000+02:00 -100.69452 -88.08723 -14.05007 -14.02671 -9.95894 -9.95569 -9.93924 -9.92778 -9.91746 -9.91663 -9.91484 -9.91346 -9.91172 -9.91146 -9.90939 -9.90193 -9.17355 -7.68847 -6.99925 -6.98557 -6.98533 -5.71189 -5.70653 -5.69763 -0.91661 -0.80434 -0.79016 -0.76285 -0.74292 -0.70292 -0.68590 -0.68015 -0.65862 -0.61472 -0.56321 -0.56030 -0.54272 -0.52226 -0.49550 -0.48520 -0.48374 -0.45911 -0.42607 -0.41390 -0.40376 -0.40145 -0.39000 -0.38474 -0.37781 -0.36326 -0.34731 -0.34241 -0.32269 -0.31433 -0.30833 -0.29399 -0.29199 -0.26675 -0.26116 -0.23799 -0.23454 -0.22985 -0.21816 -0.18383 -0.18095 -0.04849 -0.03854 -0.03600 -0.03562 -0.00751 0.02236 0.03955 0.04366 0.05821 0.09343 0.09984 0.10775 0.11967 0.13415 0.14044 0.14431 0.14896 0.15432 0.15591 0.16267 0.16711 0.18917 0.20200 0.21031 0.21398 0.23073 0.24190 0.26738 0.27540 0.28927 0.29580 0.30462 0.31159 0.31863 0.32854 0.33074 0.33380 0.33956 0.34287 0.35065 0.35997 0.36424 0.37165 0.37777 0.38859 0.39307 0.39988 0.40422 0.40755 0.41007 0.41660 0.41974 0.43617 0.43628 0.44477 0.45154 0.46179 0.46934 0.49932 0.50273 0.50766 0.51290 0.52509 0.53101 0.53878 0.58286 0.59458 0.61086 0.61884 0.63346 0.63400 0.63629 0.64607 0.67160 0.68948 0.69422 0.71479 0.72227 0.73965 0.77161 0.78053 0.80401 0.81973 0.83076 0.88787 0.90383 0.91041 0.93612 0.94137 0.94423 0.94981 0.96148 0.98902 1.01699 1.03352 1.03748 1.06422 1.08260 1.10598 1.15823 1.17894 1.18570 1.25210 1.26154 1.31527 1.32945 1.42731 1.46800 1.47312 5.15319 5.17058 5.26493 5.88287 5.91392 5.91776 7.52290 8.80672 22.26091 22.30162 22.51746 22.53778 22.56285 22.57154 22.62742 22.63411 22.68109 22.68905 22.77109 22.77525 31.39196 31.49184 191.78962 217.70682 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 27 Cl S N N C C C C C C C C C C C C H H H H H H H H H H H -0.072847 0.225801 -0.409446 -0.579494 -0.287093 0.466002 -0.190224 -0.182693 -0.192574 -0.417049 -0.367264 -0.138143 -0.231176 -0.231074 -0.206735 -0.092156 0.253827 0.252612 0.218985 0.268492 0.262422 0.244208 0.253038 0.254894 0.287749 0.305039 0.304898 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 16 Cl S N N C C C C C C C C C C C C -0.072847 0.225801 -0.121697 0.030444 -0.287093 0.466002 -0.190224 0.071134 0.060038 -0.198063 -0.098771 0.124279 0.013032 0.021964 0.048158 -0.092156 0.00000 -2.48000131e+00 -8.35600265e-01 2.88344398e-01 2.71009626e+02 1.51193493e+01 1.53380780e+02 1.72482068e+00 -1.14813542e+00 1.10711665e+02 -11.0806 -4.2088 -0.0020 0.0020 0.0025 3.8411 12.2500 29.4676 36.2811 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 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|A|A|A 10.1580 29.4453 36.2597 86.6165 90.4532 141.4990 176.2571 192.4265 263.5011 275.1249 281.4620 289.2771 302.6530 309.8662 347.2743 406.5306 412.5833 416.8453 477.6301 490.7309 514.6491 531.3618 572.6237 620.2341 625.6071 659.1539 692.4452 706.7971 718.4594 812.8821 813.7533 815.9201 823.9467 848.9541 942.2069 946.4157 960.2898 973.6536 985.2556 989.6494 1057.2940 1070.5952 1079.4704 1097.7532 1107.2821 1164.8434 1176.1025 1182.6300 1216.2066 1280.7046 1287.0383 1317.8063 1353.8882 1356.7834 1387.6720 1415.3506 1456.6858 1474.6785 1489.9381 1577.1352 1579.9853 1581.2150 1607.6298 1659.3131 3115.1197 3138.4802 3145.7069 3149.1647 3155.1804 3169.2492 3172.1781 3175.3037 3468.4810 3482.8921 3615.3875 4.2188 5.2753 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