Gaussian 09 GINC-KIMIK2064 CBGUSER 000220733 EM64L-G09RevD.01 5-Dec-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 261.0181699999999 0 1 AuxInfo=1/0/N:9,10,11,6,8,7,4,3,5,12,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:20IN2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s4;s5;s4;s6;s8s10;s1s2s7;s6;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8159.inp" -scrdir="/scratch/" chk=000220733.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 000220733 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 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 5 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 10 11 12 5 12 4 5 6 7 9 8 10 13 12 14 11 15 16 17 18 11 19 20 2.1338 1.3971 1.3167 1.4421 1.4245 1.4282 1.3801 1.4909 1.4316 1.3737 1.0895 1.4243 1.0893 1.3717 1.092 1.1009 1.0996 1.1009 1.4255 1.0895 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 7 2 2 3 3 3 10 4 4 12 5 5 11 4 4 4 16 16 17 6 6 11 8 8 10 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 5 6 6 7 9 9 3 8 8 10 13 13 12 14 14 11 15 15 16 17 18 17 18 18 11 19 19 10 20 20 2 7 7 117.8694 118.0998 123.7507 118.1495 119.1267 120.3608 120.5125 121.6067 117.9597 120.4337 120.642 118.9792 120.3788 118.4075 121.7064 119.8862 119.5484 118.22 122.2316 111.4225 112.7611 111.4222 106.7321 107.452 106.7323 120.7221 120.7085 118.5694 120.5044 120.7519 118.7437 118.2581 116.8519 124.89 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 3 7 7 7 2 2 3 3 3 3 13 13 4 4 14 14 5 5 15 15 6 6 19 19 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 3 8 1 7 7 9 7 9 2 8 2 8 10 13 10 13 12 14 12 14 16 17 18 16 17 18 11 15 11 15 11 19 11 19 1 2 1 2 10 20 10 20 8 20 8 20 -0.0003 180.0 -179.9997 0.0001 -0.0001 179.9997 179.9996 -0.0006 0.0003 -180.0 -179.9994 0.0003 179.9998 -0.0003 -0.0006 179.9993 0.0 179.9999 -179.9999 0.0001 59.9988 179.9985 -60.0017 -120.0013 -0.0016 119.9982 179.9999 -0.0002 0.0002 -179.9999 0.0003 -179.9999 -179.9996 0.0002 179.9999 0.0 -0.0001 -179.9999 -0.0005 -179.9996 179.9996 0.0004 0.0002 179.9994 -179.9996 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 3828 NPrTT= 19371 LenC2= 3716 LenP2D= 13433. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.14D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00887 0.01499 0.01651 0.01694 0.01729 0.01897 0.01946 0.01971 0.02026 0.02081 0.02099 0.02126 0.02166 0.02263 0.02319 0.07227 0.07242 0.12457 0.14155 0.16000 0.16000 0.16000 0.16000 0.16000 0.16032 0.16375 0.22027 0.22220 0.23310 0.24329 0.24717 0.25000 0.25010 0.25902 0.32555 0.33581 0.33620 0.33739 0.34579 0.34787 0.34842 0.34874 0.34970 0.35493 0.38112 0.38855 0.39382 0.40723 0.42348 0.44523 0.48327 0.48883 0.49695 0.61260 RFO step: Lambda=-1.15338042D-05. 1 2 3 0.00142616 0.00000227 0.00000000 0.00000250 0.00000157 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 4.11891 2.63386 2.49330 2.73821 2.73499 2.70837 2.64548 2.85985 2.70131 2.64199 2.06940 2.70736 2.06565 2.64049 2.06713 2.09100 2.08370 2.09100 2.70550 2.07040 2.07016 2.05642 2.06316 2.15362 2.06641 2.06139 2.11514 2.10665 2.12776 2.05917 2.09625 2.10562 2.08481 2.09276 2.07540 2.11427 2.09352 2.09552 2.05279 2.13488 1.94339 1.94013 1.94339 1.88208 1.86961 1.88208 2.10358 2.09725 2.08236 2.09899 2.09890 2.08529 2.05509 2.04586 2.18224 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 1.04265 3.14158 -1.04268 -2.09895 -0.00002 2.09891 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00020 -0.00013 -0.00031 -0.00048 0.00055 -0.00084 0.00015 0.00027 -0.00064 0.00020 -0.00007 -0.00063 -0.00020 0.00015 0.00000 -0.00019 -0.00029 -0.00019 -0.00108 -0.00010 -0.00013 0.00018 -0.00006 0.00004 0.00002 0.00016 0.00011 -0.00027 -0.00033 0.00062 -0.00029 0.00008 0.00022 -0.00030 -0.00014 0.00000 0.00014 0.00014 0.00015 -0.00029 -0.00014 -0.00017 -0.00014 0.00019 0.00010 0.00019 -0.00002 -0.00032 0.00033 0.00006 -0.00035 0.00029 -0.00005 -0.00013 0.00018 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 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 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 -0.00147 -0.00115 -0.00089 -0.00039 0.00144 -0.00186 0.00024 0.00003 -0.00150 0.00114 0.00008 -0.00193 0.00037 0.00069 0.00014 -0.00005 -0.00003 -0.00005 -0.00186 0.00001 -0.00002 -0.00039 0.00031 -0.00014 -0.00016 0.00019 0.00134 -0.00153 -0.00093 0.00122 -0.00029 0.00011 0.00074 -0.00086 -0.00140 0.00041 0.00099 0.00048 0.00022 -0.00070 -0.00158 -0.00207 -0.00158 0.00232 0.00095 0.00232 0.00022 -0.00145 0.00123 -0.00037 -0.00128 0.00165 -0.00120 -0.00102 0.00222 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 -0.00046 0.00000 0.00046 -0.00046 0.00000 0.00046 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 0.00409 0.00054 0.00010 -0.00106 0.00114 -0.00100 0.00057 0.00147 -0.00082 0.00002 -0.00024 -0.00030 -0.00097 0.00030 -0.00007 -0.00059 -0.00105 -0.00059 -0.00183 -0.00027 -0.00038 0.00122 -0.00031 -0.00003 0.00034 0.00067 -0.00048 -0.00018 -0.00077 0.00201 -0.00124 0.00040 0.00135 -0.00175 0.00027 -0.00051 0.00024 0.00057 0.00105 -0.00163 0.00007 0.00024 0.00007 -0.00004 -0.00032 -0.00004 -0.00051 -0.00142 0.00193 0.00043 -0.00175 0.00131 0.00076 0.00033 -0.00108 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 -0.00015 0.00000 0.00016 -0.00015 0.00000 0.00016 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 0.00262 -0.00061 -0.00079 -0.00145 0.00258 -0.00286 0.00081 0.00149 -0.00232 0.00116 -0.00016 -0.00223 -0.00060 0.00099 0.00006 -0.00064 -0.00108 -0.00064 -0.00368 -0.00026 -0.00040 0.00084 -0.00001 -0.00017 0.00018 0.00086 0.00086 -0.00172 -0.00170 0.00322 -0.00153 0.00051 0.00210 -0.00261 -0.00113 -0.00010 0.00123 0.00106 0.00127 -0.00233 -0.00151 -0.00183 -0.00151 0.00227 0.00062 0.00227 -0.00029 -0.00287 0.00316 0.00007 -0.00303 0.00296 -0.00044 -0.00070 0.00114 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 -0.00061 0.00000 0.00062 -0.00061 0.00001 0.00062 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 4.12153 2.63325 2.49251 2.73676 2.73757 2.70551 2.64629 2.86135 2.69899 2.64316 2.06924 2.70513 2.06505 2.64148 2.06720 2.09036 2.08262 2.09036 2.70182 2.07014 2.06976 2.05726 2.06315 2.15345 2.06659 2.06225 2.11600 2.10493 2.12606 2.06240 2.09473 2.10613 2.08691 2.09015 2.07427 2.11417 2.09474 2.09658 2.05406 2.13255 1.94188 1.93830 1.94188 1.88435 1.87023 1.88435 2.10329 2.09438 2.08552 2.09906 2.09587 2.08826 2.05465 2.04516 2.18338 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 1.04203 3.14158 -1.04206 -2.09956 -0.00001 2.09953 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001079 0.000231 0.005902 0.001426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.310868e-05 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 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 10 11 12 5 12 4 5 6 7 9 8 10 13 12 14 11 15 16 17 18 11 19 20 2.1796 1.3938 1.3194 1.449 1.4473 1.4332 1.3999 1.5134 1.4295 1.3981 1.0951 1.4327 1.0931 1.3973 1.0939 1.1065 1.1026 1.1065 1.4317 1.0956 1.0955 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 4 4 5 3 3 7 2 2 3 3 3 10 4 4 12 5 5 11 4 4 4 16 16 17 6 6 11 8 8 10 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 5 6 6 7 9 9 3 8 8 10 13 13 12 14 14 11 15 15 16 17 18 17 18 18 11 19 19 10 20 20 2 7 7 117.8243 118.2103 123.3932 118.3965 118.1091 121.1888 120.7021 121.9117 117.9818 120.1065 120.6429 119.4508 119.9063 118.9116 121.1388 119.9496 120.0644 117.6159 122.3196 111.3482 111.1615 111.3481 107.8353 107.1207 107.8353 120.5261 120.1633 119.3106 120.2635 120.2579 119.4786 117.7479 117.2191 125.033 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-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 12 12 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 3 7 7 7 2 2 3 3 3 3 13 13 4 4 14 14 5 5 15 15 6 6 19 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 5 5 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 3 8 1 7 7 9 7 9 2 8 2 8 10 13 10 13 12 14 12 14 16 17 18 16 17 18 11 15 11 15 11 19 11 19 1 2 1 2 10 20 10 20 8 20 8 0.0 180.0 -179.9999 0.0 0.0 -180.0001 -179.9999 0.0 0.0 180.0 179.9999 -0.0001 -180.0 0.0 0.0 -179.9999 0.0 -180.0 -179.9999 0.0001 59.7392 179.9991 -59.7411 -120.2609 -0.001 120.2588 -180.0 0.0 0.0001 -180.0 0.0 -180.0 180.0 0.0 180.0 0.0 -0.0001 180.0 0.0 -180.0 -180.0 0.0 0.0 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.0181699999999 AuxInfo=1/0/N:9,10,11,6,8,7,4,3,5,12,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:20IN2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s4;s5;s4;s6;s8s10;s1s2s7;s6;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.991208 0.000000 4.893088 2.463195 0.000000 4.357727 2.837183 1.442118 0.000000 4.310609 1.397114 1.424534 2.458502 0.000000 6.318806 3.743050 1.428231 2.531439 2.447212 0.000000 3.054041 2.430594 2.433501 1.380113 2.785312 3.765609 0.000000 5.401642 2.424269 2.478909 3.779642 1.431641 2.823630 4.216715 0.000000 5.534108 4.328015 2.544776 1.490885 3.832067 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0.000000 6.313049 4.902080 2.902003 2.175740 4.256301 3.009916 3.268512 5.302995 1.106509 4.346307 5.337936 4.485124 2.467256 3.533375 6.291929 0.000000 5.505797 4.879400 3.496910 2.170466 4.655785 4.108402 2.632042 5.948259 1.102647 5.503866 6.294308 4.060265 3.762379 2.398152 6.820216 1.785377 0.000000 6.313031 4.902077 2.902013 2.175738 4.256306 3.009939 3.268499 5.303005 1.106509 4.346331 5.337954 4.485114 2.467286 3.533355 6.291937 1.780335 1.785378 0.000000 8.223919 5.323364 3.454172 4.699905 3.930454 2.166635 5.889765 3.437440 5.069800 1.095609 2.187660 6.083578 2.494579 6.851089 4.361736 4.861900 6.172150 4.861927 0.000000 7.598274 4.584559 3.951114 5.399134 3.445525 3.441517 6.148982 2.166818 6.351303 2.189384 1.095479 5.742548 4.343198 7.235266 2.534219 6.359807 7.376551 6.359826 2.507120 0.000000 1.4128410 0.2819736 0.2354102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 137 137 137 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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= 3828 NPrTT= 19371 LenC2= 3712 LenP2D= 13393. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.53D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 137 137 137 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -451.287179022536 -451.325492981101 -0.038313958565 -451.417286447381 -0.091793466280 -451.153546142898 0.263740304483 -451.415683089993 -0.262136947095 -451.446486973663 -0.030803883670 -451.446898418146 -0.000411444483 -451.446928334866 -0.000029916720 -451.446932406320 -0.000004071454 -451.446932767058 -0.000000360738 -451.446932792375 -0.000000025316 -451.446932795887 -0.000000003512 -451.446932796164 -0.000000000277 -451.446932796189 -0.000000000025 -451.446932796202 -0.000000000012 -451.446932796 15 4.415803853896e+02 -2.246567238405e+03 7.518815341312e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074839. IVT= 76541 IEndB= 76541 NGot= 402653184 MDV= 357892313 LenX= 357892313 LenY= 357873103 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.15625814e+00 1.35304048e+00 -1.56994267e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011201886 -0.005335178 0.000000001 0.005361843 -0.003885932 0.000000477 0.001155821 0.006257882 -0.000000464 0.009347948 0.003328309 -0.000000265 -0.007189741 -0.016050426 -0.000000294 -0.012301358 0.013848567 0.000000291 -0.010050087 -0.004059078 0.000000102 -0.019711915 -0.005812142 0.000000494 0.000176454 0.013228519 -0.000000277 0.014455985 -0.008918980 0.000000041 0.018697025 0.003202443 -0.000000910 0.003648475 -0.000477264 0.000000045 0.001583354 0.003415330 0.000000228 -0.001270224 0.001808043 -0.000000021 -0.001406842 -0.000786439 -0.000000009 0.003084871 0.001083566 -0.002193983 -0.003122145 -0.001310301 0.000000204 0.003084689 0.001083783 0.002194014 0.003557439 0.002331170 -0.000000101 0.002100293 -0.002951872 0.000000428 0.019711915 0.006404753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -451.450024774868 -451.450060627715 -0.000035852847 -451.450041696670 0.000018931045 -451.450067466107 -0.000025769437 -451.450068202088 -0.000000735981 -451.450068236698 -0.000000034611 -451.450068249053 -0.000000012355 -451.450068249979 -0.000000000925 -451.450068250072 -0.000000000094 -451.450068250072 0.000000000001 -451.450068250067 0.000000000005 -451.450068250 11 4.411899471621e+02 -2.236254424452e+03 7.469467980490e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074839. IVT= 76541 IEndB= 76541 NGot= 402653184 MDV= 357892313 LenX= 357892313 LenY= 357873103 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= 9453 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 O O O O O O O O O O O O O O O O O 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 -14.014202 -9.986946 -9.959256 -9.949933 -9.936863 -9.930814 -9.924836 -9.924444 -9.923869 -9.918436 -9.914349 -0.890166 -0.789741 -0.762680 -0.704076 -0.688126 -0.661773 -0.636728 -0.586039 -0.570492 -0.537151 -0.490056 -0.477907 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22.612130 22.656531 22.670020 22.730451 22.762821 31.538391 22.044765 15.957236 15.954054 15.955585 15.953011 15.953685 15.954315 15.955633 15.955911 15.954195 15.955632 1.842680 1.568580 1.567786 1.549100 1.637095 1.497242 0.805181 1.549650 1.460165 1.436756 1.365173 1.394444 1.240485 1.237828 0.931644 1.262346 1.355966 1.351733 1.064624 1.185528 1.260543 1.418003 1.034602 1.384016 1.194094 0.985030 0.807488 1.074846 1.547665 0.990659 1.512493 1.366521 1.460886 1.549493 1.581943 0.353120 0.329092 0.276688 1.111428 1.134696 1.024196 1.914551 1.176261 1.172137 1.226495 1.229905 0.942816 1.242240 1.304948 1.614044 1.101719 1.130086 1.288836 1.303732 1.184107 1.326860 1.714676 1.463528 1.304652 1.511390 1.885466 1.400842 1.726157 2.216463 1.457737 2.129858 1.502479 1.946693 1.820596 1.436607 1.959235 2.358531 1.464714 1.501147 2.163315 1.973381 1.520258 2.231241 1.933198 1.555132 2.897718 2.847486 2.124739 2.480084 2.080310 3.226715 2.131360 2.009887 2.959676 2.391321 1.732728 1.159024 1.882125 2.222045 2.941964 2.930822 2.900540 2.885240 2.842869 2.855112 2.754579 2.678002 2.525201 2.411107 2.506662 2.624135 2.965943 2.521189 2.647324 2.654639 2.860463 2.678459 3.428264 3.510994 2.837903 57.397956 57.397507 57.395366 57.398214 57.408942 57.389498 57.400510 57.398212 57.392162 57.378607 80.068639 4.411899471621D+02 PT379.200S Tue Dec 5 12:18:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I N C C C C C C C C C C H H H H H H H H 0.098010 0.036492 0.263494 0.402354 -0.062155 -0.370095 -0.238545 -0.322302 -0.825104 -0.254941 -0.213519 -0.488340 0.247236 0.260267 0.270002 0.241427 0.240924 0.241429 0.234120 0.239244 0.00000 -9.93081 -9.92484 -9.92444 -9.92387 -9.91844 -9.91435 -0.89017 -0.78974 -0.76268 -0.70408 -0.68813 -0.66177 -0.63673 -0.58604 -0.57049 -0.53715 -0.49006 -0.47791 -0.44703 -0.42570 -0.40285 -0.40124 -0.39226 -0.37529 -0.37285 -0.35838 -0.35207 -0.32598 -0.32527 -0.31414 -0.27753 -0.25580 -0.23174 -0.22655 -0.21973 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-0.44231 0.00006 0.00000 -0.19570 0.01127 0.00061 -1.18874 0.20289 0.00000 0.57150 -0.77242 2.24990 -0.90004 -2.06077 -0.77133 1.52754 0.00000 0.23166 -0.35420 0.97288 0.00000 -0.47227 -0.14605 -0.51156 0.36464 -1.23365 0.09754 0.02488 -0.30041 0.47800 0.22820 0.00000 -0.25963 -0.91625 1.91754 0.36593 -2.91996 0.92605 0.59235 -1.04928 -1.23330 -2.02002 1.65528 -0.06125 -0.07973 0.05278 -0.07886 0.02789 0.06072 0.00760 0.04433 -0.00699 -0.07512 -0.01320 -0.04270 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.03800 0.95442 0.75677 1.02471 1.04681 0.38317 0.77790 0.85537 0.01788 0.03358 0.03045 1.15969 0.83034 0.88272 0.74943 0.92343 1.16231 0.85861 -0.13701 0.25993 0.27470 1.17433 0.81380 0.75149 0.47832 0.92134 0.90796 0.78464 -0.12294 -0.19146 0.21615 1.17445 0.81392 0.76372 0.36925 0.92270 0.90854 0.72837 -0.14215 -0.12277 0.20537 1.17439 0.81383 0.76534 0.39995 0.86805 0.92152 0.78637 0.05871 0.04617 0.21898 1.17437 0.81400 0.75139 0.56752 0.91152 0.94566 0.75957 0.02966 0.16322 0.25362 1.17438 0.81399 0.75411 0.53738 0.94226 0.89690 0.78076 0.08543 0.00928 0.23745 1.17440 0.81402 0.75690 0.54443 0.91670 0.94642 0.74540 0.01600 0.17594 0.22645 1.17418 0.81430 0.72206 0.73739 0.94236 0.86657 0.92877 0.26036 0.14633 0.21529 1.17441 0.81411 0.75483 0.54175 0.94309 0.91215 0.74748 0.14093 -0.01949 0.24126 1.17443 0.81414 0.75678 0.53951 0.93638 0.91941 0.74485 0.06974 0.02019 0.24309 1.17450 0.81411 0.75215 0.64324 0.82455 0.89530 0.78903 0.13239 0.19233 0.24781 0.51679 0.24055 0.51258 0.23203 0.51131 0.22024 0.50604 0.25367 0.51015 0.25158 0.50604 0.25367 0.51534 0.25366 0.51488 0.24875 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I N C C C C C C C C C C H H H H H H H H 0.080944 0.035849 0.266373 0.378606 -0.053304 -0.370539 -0.231940 -0.316669 -0.807597 -0.250520 -0.218518 -0.465401 0.242656 0.255388 0.268442 0.240294 0.238276 0.240295 0.230996 0.236369 0.00000 1.21083991e+00 1.37252391e+00 -1.34181613e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0776 3.4886 0.0000 4.6521 -80.5187 -78.2315 -88.8169 -6.0880 0.0000 -0.0001 2.0037 4.2908 -6.2946 -6.0880 0.0000 -0.0001 201.6254 62.9604 0.0002 70.7322 17.5299 -0.0001 56.9195 17.6010 -0.0001 0.0000 -3022.9398 -1130.5488 -121.0380 -208.8423 0.0063 -262.2727 0.0043 0.0086 0.0050 -694.2504 -599.3289 -224.1716 0.0007 0.0027 -72.0315 0 -451.4500683 3.38E-9 5.032E-4 1.4897164,3.1901377,-4.6798541,-4.5263003,-0.0000041,-0.0000429 C01 [X(C10H8I1N1)] 1.2108399 1.3725239 -0.0000134 @ -0.000189756 -0.000065306 -0.000000006 -0.000276940 0.000628221 -0.000000045 0.000589954 0.001092321 0.000000067 0.000654477 -0.000764637 -0.000000003 0.000193238 -0.001649903 -0.000000054 -0.001212849 0.000021458 -0.000000006 -0.000699115 -0.000408706 -0.000000080 -0.000612967 0.000674884 0.000000026 -0.000201642 0.000964980 0.000000014 0.000204051 -0.001437378 0.000000014 0.000612197 0.001268817 0.000000005 0.000718451 0.000466069 0.000000094 0.000227313 -0.000118455 0.000000004 0.000194595 -0.000067771 -0.000000012 0.000212009 -0.000046017 -0.000000001 -0.000043324 -0.000196318 0.000139293 0.000163093 -0.000297254 0.000000052 -0.000043276 -0.000196277 -0.000139340 -0.000194842 0.000274741 -0.000000010 -0.000294669 -0.000143469 -0.000000011 261.0181699999999 AuxInfo=1/0/N:9,10,11,6,8,7,4,3,5,12,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:20IN2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s4;s5;s4;s6;s8s10;s1s2s7;s6;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000220733 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8IN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.0181699999999 0 1 AuxInfo=1/0/N:9,10,11,6,8,7,4,3,5,12,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:20IN2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s4;s5;s4;s6;s8s10;s1s2s7;s6;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8487.inp" -scrdir="/scratch/" chk=000220733-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 000220733 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 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 5 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001570 0.000505 0.011654 0.002885 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.673826e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 596.6675889934 137 315 137 41 41 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.0181699999999 AuxInfo=1/0/N:9,10,11,6,8,7,4,3,5,12,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:20IN2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s4;s5;s4;s6;s8s10;s1s2s7;s6;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.028111 0.000000 4.954733 2.483932 0.000000 4.433850 2.870548 1.449000 0.000000 4.347947 1.393780 1.447292 2.485340 0.000000 6.384865 3.766239 1.433207 2.537648 2.474199 0.000000 3.108047 2.442042 2.443533 1.399926 2.793020 3.782410 0.000000 5.431949 2.419835 2.492700 3.799493 1.429469 2.846021 4.222326 0.000000 5.625503 4.383733 2.580908 1.513370 3.887552 3.023114 2.532488 5.072882 0.000000 7.135795 4.228107 2.459934 3.805762 2.834951 1.398083 4.901763 2.453270 4.421081 0.000000 6.728849 3.701584 2.855768 4.303657 2.448889 2.457181 5.081015 1.397287 5.282921 1.431688 0.000000 2.179632 1.319399 2.775368 2.439596 2.323821 4.205274 1.432672 3.617346 3.839211 5.006560 4.771762 0.000000 7.037906 4.664486 2.190122 2.780964 3.468930 1.095081 4.165058 3.941063 2.669644 2.163449 3.449501 4.883339 0.000000 3.136080 3.405173 3.451333 2.176530 3.884331 4.701895 1.093095 5.313065 2.762178 5.905033 6.161902 2.193414 4.916334 0.000000 5.392130 2.603651 3.467437 4.649884 2.165551 3.939417 4.817230 1.093880 6.017908 3.461162 2.187087 3.918372 5.034498 5.876121 0.000000 6.313049 4.902080 2.902003 2.175740 4.256300 3.009916 3.268512 5.302995 1.106509 4.346307 5.337936 4.485124 2.467256 3.533374 6.291929 0.000000 5.505798 4.879401 3.496911 2.170466 4.655785 4.108402 2.632042 5.948260 1.102647 5.503866 6.294308 4.060265 3.762379 2.398153 6.820217 1.785377 0.000000 6.313032 4.902078 2.902014 2.175739 4.256306 3.009940 3.268499 5.303006 1.106509 4.346331 5.337954 4.485114 2.467287 3.533355 6.291938 1.780335 1.785377 0.000000 8.223920 5.323364 3.454172 4.699906 3.930454 2.166635 5.889765 3.437441 5.069800 1.095610 2.187660 6.083578 2.494579 6.851089 4.361737 4.861900 6.172150 4.861927 0.000000 7.598275 4.584559 3.951114 5.399134 3.445525 3.441517 6.148983 2.166819 6.351303 2.189384 1.095479 5.742548 4.343198 7.235266 2.534220 6.359807 7.376551 6.359826 2.507120 0.000000 C10H8IN 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 0 261.0181699999999 AuxInfo=1/0/N:9,10,11,6,8,7,4,3,5,12,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:20IN2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;s3;s2s3;s3;s4;s5;s4;s6;s8s10;s1s2s7;s6;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.4128410 0.2819736 0.2354102 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= 3828 NPrTT= 19371 LenC2= 3712 LenP2D= 13393. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.53D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -451.299970051363 -451.329440136921 -0.029470085558 -451.413706028326 -0.084265891405 -451.032825948434 0.380880079892 -451.403170635944 -0.370344687510 -451.449181929888 -0.046011293944 -451.450053177497 -0.000871247609 -451.450102332839 -0.000049155343 -451.450112693311 -0.000010360471 -451.450113309149 -0.000000615838 -451.450113418079 -0.000000108931 -451.450113423168 -0.000000005088 -451.450113424760 -0.000000001592 -451.450113424778 -0.000000000018 -451.450113424802 -0.000000000025 -451.450113425 15 4.411899863992e+02 -2.236254596113e+03 7.469469072957e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075063. IVT= 76765 IEndB= 76765 NGot= 402653184 MDV= 357892089 LenX= 357892089 LenY= 357872879 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652843 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=46004473. 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-15 1.59D-09 XBig12= 6.30D+02 1.33D+01. AX will form 63 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.25D-15 1.59D-09 XBig12= 1.17D+02 2.09D+00. 60 vectors produced by pass 2 Test12= 6.25D-15 1.59D-09 XBig12= 7.60D-01 2.15D-01. 60 vectors produced by pass 3 Test12= 6.25D-15 1.59D-09 XBig12= 4.09D-04 2.24D-03. 47 vectors produced by pass 4 Test12= 6.25D-15 1.59D-09 XBig12= 6.73D-08 2.99D-05. 10 vectors produced by pass 5 Test12= 6.25D-15 1.59D-09 XBig12= 1.05D-11 4.52D-07. 2 vectors produced by pass 6 Test12= 6.25D-15 1.59D-09 XBig12= 1.71D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 302 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.145 11.291 139.171 0.011 0.001 51.871 469.902 30.163 288.656 -0.002 0.001 78.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT713.600S Tue Dec 5 12:21:27 2017 -14.01420 -9.98695 -9.95925 -9.94993 -9.93686 -9.93081 -9.92483 -9.92444 -9.92386 -9.91843 -9.91435 -0.89017 -0.78974 -0.76268 -0.70407 -0.68812 -0.66177 -0.63673 -0.58604 -0.57049 -0.53715 -0.49006 -0.47791 -0.44702 -0.42570 -0.40284 -0.40124 -0.39225 -0.37529 -0.37285 -0.35838 -0.35207 -0.32597 -0.32526 -0.31414 -0.27753 -0.25579 -0.23175 -0.22654 -0.21973 -0.21625 -0.09542 -0.06747 -0.06355 -0.03060 0.02333 0.04553 0.05299 0.05366 0.07706 0.09698 0.11228 0.11466 0.12234 0.13094 0.14332 0.14757 0.15484 0.15564 0.17562 0.19743 0.20897 0.22284 0.23111 0.23667 0.24518 0.26495 0.26983 0.29287 0.29561 0.30315 0.31798 0.32560 0.33046 0.34203 0.35330 0.35716 0.36243 0.37545 0.38159 0.38695 0.39181 0.40506 0.40630 0.41532 0.42141 0.43575 0.46525 0.46553 0.49473 0.51635 0.53462 0.54428 0.58267 0.60164 0.61475 0.61970 0.64379 0.66393 0.67372 0.72600 0.74690 0.77193 0.78442 0.81728 0.86452 0.89569 0.93504 0.95095 0.95603 0.97065 1.00005 1.00808 1.05199 1.08135 1.09831 1.12556 1.14526 1.16809 1.19975 1.27359 1.31562 1.33943 1.43433 1.46938 13.03018 22.26885 22.45614 22.51548 22.55939 22.59577 22.61214 22.65654 22.67003 22.73046 22.76283 31.53840 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 I N C C C C C C C C C C H H H H H H H H 0.080919 0.035739 0.266523 0.378741 -0.053236 -0.370689 -0.232050 -0.316591 -0.807676 -0.250542 -0.218551 -0.465332 0.242634 0.255418 0.268419 0.240311 0.238270 0.240312 0.231012 0.236367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I N C C C C C C C C C C 0.080919 0.035739 0.266523 0.378741 -0.053236 -0.128055 0.023369 -0.048172 -0.088783 -0.019530 0.017817 -0.465332 0.00000 -1.51534777e+00 1.02652820e+00 1.37139579e-05 2.39145293e+02 1.12906512e+01 1.39170711e+02 1.09034170e-02 6.71885775e-04 5.18705046e+01 -5.5870 -0.0005 0.0002 0.0005 13.7633 13.7713 76.3006 143.0876 143.4391 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 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 76.2883 143.0875 143.4389 172.7902 194.1784 205.6604 275.7495 282.0267 422.4848 475.4922 492.8012 512.3773 517.3305 561.4024 564.6743 657.9121 709.1810 773.3704 789.0658 819.8961 842.8325 877.5644 888.6440 967.5918 984.3606 998.7059 1019.5416 1046.7855 1067.0386 1086.9881 1147.5288 1173.9381 1243.5652 1266.1703 1283.5059 1344.1694 1392.5106 1404.0022 1413.5633 1453.0545 1472.0449 1473.4673 1504.1042 1547.0425 1575.3478 1619.3742 2978.4569 3055.9525 3092.7438 3131.9186 3145.1100 3160.4194 3168.5938 3175.0167 5.8540 6.7703 3.4361 1.5983 9.8943 1.7181 3.2598 5.1211 3.1115 4.5463 5.4085 6.0294 3.4842 3.7433 7.5018 4.0712 5.1247 1.3153 3.2551 6.2987 7.2772 1.4880 1.4109 1.3623 1.8950 1.3278 2.4159 1.5696 2.8959 2.2808 1.4551 1.1370 1.7308 2.3733 3.2834 2.9928 2.6069 1.4528 3.1080 3.0061 1.0451 1.1670 3.7534 7.4169 6.1002 6.3324 1.0379 1.0971 1.0986 1.0854 1.0898 1.0962 1.0932 1.0992 0.0201 0.0817 0.0417 0.0281 0.2198 0.0428 0.1460 0.2400 0.3272 0.6056 0.7739 0.9326 0.5494 0.6951 1.4093 1.0383 1.5186 0.4635 1.1941 2.4947 3.0458 0.6752 0.6565 0.7515 1.0819 0.7803 1.4796 1.0133 1.9426 1.5877 1.1289 0.9232 1.5770 2.2418 3.1869 3.1859 2.9783 1.6873 3.6590 3.7395 1.3343 1.4928 5.0030 10.4587 8.9196 9.7839 5.4247 6.0366 6.1914 6.2728 6.3515 6.4508 6.4667 6.5283 0.9528 0.2911 2.8899 0.2126 7.3617 2.0597 0.0763 0.1021 6.1633 4.2261 5.5791 3.2780 0.3549 1.9753 22.4881 0.1303 1.8761 90.1508 1.2690 49.3339 29.1433 10.6145 11.3257 2.3525 7.3211 0.2322 5.1885 7.4197 9.8713 64.7139 42.2323 2.6232 2.6431 24.3878 26.1256 35.1880 4.3252 13.3485 46.8055 5.6629 16.4989 62.0598 14.0760 174.5085 96.9900 6.2581 18.4838 13.7001 17.0634 0.4082 10.7768 24.8262 5.3546 16.8574 53 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 -0.28 0.00 0.00 -0.03 0.00 0.00 -0.10 0.00 0.00 -0.19 0.00 0.00 0.22 0.00 0.00 -0.20 0.00 0.00 -0.18 0.00 0.00 -0.03 0.00 0.00 0.29 0.00 0.00 0.07 0.00 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