Gaussian 09 GINC-KIMIK2024 CBGUSER 000244542 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.0747191999999 0 1 AuxInfo=1/0/N:12,10,13,11,14,15,1,2,3,4,5,6,9,7,8/E:(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,14.2,15.2/rA:18FFFFFFN2N2NC3C3C3C3CCHHH/rB:;;;;;;;;s7;s7s8;s10;s8s9s12;s1s2s3s10;s4s5s6s11;s12;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14556.inp" -scrdir="/scratch/" chk=000244542.chk nprocshared=4 mem=7GB #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 000244542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 14 14 14 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 11 12 12 14 14 14 15 15 15 10 11 11 13 13 17 18 12 14 15 13 16 1.3445 1.3385 1.3381 1.337 1.3399 1.3398 1.3666 1.3627 1.3574 1.3864 1.3719 1.0118 1.0047 1.3894 1.5258 1.5321 1.43 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 13 13 17 7 7 12 7 7 8 10 10 13 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 13 17 18 18 12 14 14 8 15 15 13 16 16 9 12 12 2 3 10 3 10 10 5 6 11 6 11 11 116.2474 116.55 120.3495 121.5535 118.0966 123.1214 114.5403 122.338 126.2231 117.6935 116.0835 116.8894 122.602 120.5086 116.5427 120.9687 122.4887 103.9431 103.9049 114.2047 105.27 114.0051 114.3423 104.4816 104.4657 115.5729 105.0558 113.0823 113.1307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 13 13 11 11 17 17 18 18 7 7 14 14 7 7 7 12 12 12 7 7 7 8 8 8 10 10 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 12 14 8 15 7 15 9 12 8 12 8 12 13 16 13 16 1 2 3 1 2 3 4 5 6 4 5 6 8 9 8 9 0.0637 179.8893 -0.0156 -179.9809 -0.0201 179.9457 -179.951 0.0104 -0.0845 179.9547 -179.8468 0.1924 -0.072 179.9017 -179.8843 0.0894 177.5566 -63.1435 58.0486 -2.6163 116.6837 -122.1243 -0.4996 119.8511 -120.8677 179.5315 -60.1177 59.1635 0.0327 179.9918 -179.9416 0.0175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 4656 NPrTT= 25077 LenC2= 4123 LenP2D= 14328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.36D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00422 0.01259 0.01412 0.01797 0.01914 0.01963 0.02063 0.02063 0.02171 0.02193 0.10355 0.10544 0.10725 0.10786 0.15702 0.16001 0.16005 0.23474 0.23648 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25002 0.25248 0.25889 0.29535 0.35069 0.36027 0.39731 0.44484 0.45653 0.45760 0.47014 0.47454 0.50631 0.51060 0.51618 0.52934 0.56590 0.57240 0.57542 0.57626 0.58760 RFO step: Lambda=-5.62241359D-06. 1 2 3 0.00285337 0.00000633 0.00000000 0.00000602 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.68182 2.66074 2.65720 2.64402 2.67172 2.67143 2.59088 2.55751 2.56007 2.59558 2.58430 1.92683 1.92193 2.64069 2.87140 2.89036 2.71365 2.06377 1.99329 2.03370 2.06223 2.12949 2.09147 2.16561 2.00931 2.10826 2.23648 2.04936 1.99734 2.03200 2.11914 2.13204 2.03654 2.10529 2.14135 1.86361 1.86545 1.94118 1.87476 1.95500 1.95850 1.87282 1.87274 1.97417 1.86545 1.93632 1.93735 0.00014 3.13806 -0.00142 3.14158 0.00127 3.14148 -3.14087 0.00017 0.00003 -3.14101 3.14135 0.00032 0.00107 -3.13994 -3.13664 0.00554 3.11091 -1.08826 1.02218 -0.03423 2.04979 -2.12296 -0.01697 2.08858 -2.12315 3.12584 -1.05180 1.01966 -0.00122 3.13979 3.13978 -0.00239 0.00041 -0.00023 -0.00023 -0.00093 0.00031 0.00022 0.00047 0.00049 0.00024 -0.00003 -0.00013 -0.00007 -0.00013 0.00004 -0.00025 -0.00038 0.00004 -0.00010 0.00026 0.00008 0.00009 -0.00006 -0.00003 -0.00030 -0.00006 0.00036 -0.00034 0.00009 0.00024 0.00014 -0.00008 -0.00006 -0.00013 0.00015 -0.00002 -0.00028 -0.00031 0.00043 -0.00028 0.00019 0.00018 -0.00019 -0.00022 0.00036 -0.00016 0.00005 0.00012 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00003 -0.00001 0.00006 -0.00003 -0.00002 0.00001 -0.00007 0.00000 0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00002 0.00045 0.00037 0.00035 0.00017 0.00048 0.00048 0.00007 -0.00010 0.00000 0.00001 0.00004 -0.00002 -0.00015 -0.00009 -0.00092 -0.00080 0.00010 -0.00005 -0.00020 0.00006 -0.00016 0.00002 0.00014 0.00021 -0.00001 -0.00020 0.00009 -0.00007 -0.00002 -0.00007 -0.00021 0.00028 0.00006 -0.00009 0.00004 -0.00020 -0.00020 -0.00004 -0.00010 0.00024 0.00026 -0.00013 -0.00013 0.00018 -0.00015 0.00009 0.00011 -0.00006 0.00003 0.00000 -0.00001 0.00005 0.00006 0.00002 -0.00005 -0.00001 0.00005 -0.00012 -0.00005 0.00007 0.00008 -0.00003 -0.00003 0.00035 0.00023 0.00046 0.00045 0.00032 0.00055 -0.00040 -0.00037 -0.00044 -0.00041 -0.00038 -0.00044 -0.00001 -0.00008 -0.00002 -0.00009 0.00085 -0.00033 -0.00031 -0.00154 0.00064 0.00046 0.00097 0.00104 0.00048 -0.00015 -0.00031 -0.00014 -0.00021 0.00013 -0.00067 -0.00120 0.00001 -0.00025 0.00134 0.00024 0.00062 -0.00042 -0.00019 -0.00129 -0.00025 0.00154 -0.00124 0.00031 0.00093 0.00050 -0.00028 -0.00022 -0.00049 0.00046 0.00003 -0.00050 -0.00082 0.00167 -0.00121 0.00042 0.00026 -0.00034 -0.00041 0.00131 -0.00066 -0.00017 0.00014 0.00051 0.00046 -0.00095 0.00137 0.00065 -0.00161 -0.00089 0.00011 0.00019 -0.00083 0.00034 -0.00068 0.00012 -0.00024 0.00018 -0.00018 0.00168 0.00247 0.00139 0.00162 0.00241 0.00133 -0.00577 -0.00542 -0.00627 -0.00377 -0.00341 -0.00426 -0.00045 0.00061 -0.00009 0.00097 0.00130 0.00003 0.00004 -0.00137 0.00113 0.00094 0.00104 0.00095 0.00049 -0.00014 -0.00027 -0.00016 -0.00036 0.00004 -0.00159 -0.00200 0.00011 -0.00030 0.00114 0.00030 0.00046 -0.00040 -0.00006 -0.00109 -0.00026 0.00135 -0.00115 0.00024 0.00091 0.00043 -0.00049 0.00006 -0.00043 0.00037 0.00006 -0.00071 -0.00101 0.00163 -0.00131 0.00066 0.00051 -0.00046 -0.00053 0.00149 -0.00082 -0.00008 0.00025 0.00045 0.00049 -0.00095 0.00136 0.00070 -0.00155 -0.00087 0.00007 0.00018 -0.00077 0.00022 -0.00073 0.00019 -0.00017 0.00015 -0.00021 0.00203 0.00270 0.00184 0.00207 0.00273 0.00188 -0.00617 -0.00579 -0.00671 -0.00417 -0.00379 -0.00471 -0.00046 0.00053 -0.00010 0.00089 2.68311 2.66077 2.65724 2.64265 2.67285 2.67237 2.59191 2.55846 2.56056 2.59544 2.58403 1.92667 1.92157 2.64072 2.86980 2.88836 2.71376 2.06347 1.99443 2.03400 2.06269 2.12909 2.09141 2.16452 2.00905 2.10961 2.23533 2.04960 1.99825 2.03243 2.11865 2.13210 2.03611 2.10566 2.14142 1.86291 1.86444 1.94282 1.87346 1.95566 1.95901 1.87236 1.87221 1.97566 1.86464 1.93624 1.93760 0.00059 3.13855 -0.00237 -3.14025 0.00197 3.13994 3.14145 0.00024 0.00021 3.14141 3.14157 -0.00041 0.00126 -3.14010 -3.13650 0.00533 3.11294 -1.08556 1.02402 -0.03216 2.05252 -2.12108 -0.02314 2.08278 -2.12986 3.12167 -1.05559 1.01495 -0.00169 3.14032 3.13967 -0.00151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000925 0.000208 0.009714 0.002854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.225891e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 11 12 12 14 14 14 15 15 15 10 11 11 13 13 17 18 12 14 15 13 16 1.4192 1.408 1.4061 1.3992 1.4138 1.4137 1.371 1.3534 1.3547 1.3735 1.3676 1.0196 1.017 1.3974 1.5195 1.5295 1.436 1.0921 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-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 10 11 13 13 17 7 7 12 7 7 8 10 10 13 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 13 17 18 18 12 14 14 8 15 15 13 16 16 9 12 12 2 3 10 3 10 10 5 6 11 6 11 11 114.207 116.5225 118.157 122.0106 119.8324 124.08 115.125 120.7946 128.1409 117.4198 114.4392 116.4253 121.4177 122.157 116.6853 120.6242 122.6906 106.7772 106.8825 111.2215 107.4161 112.0131 112.2137 107.3048 107.3001 113.1116 106.8825 110.943 111.0017 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 11 11 10 10 13 13 11 11 17 17 18 18 7 7 14 14 7 7 7 12 12 12 7 7 7 8 8 8 10 10 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 12 14 8 15 7 15 9 12 8 12 8 12 13 16 13 16 1 2 3 1 2 3 4 5 6 4 5 6 8 9 8 0.0083 179.7974 -0.0815 -180.0006 0.0727 179.9938 180.0411 0.01 0.0017 180.0336 179.9862 0.0181 0.0613 -179.905 -179.7165 0.3172 178.242 -62.3526 58.5666 -1.9613 117.4441 -121.6367 -0.9723 119.6666 -121.6475 179.0976 -60.2635 58.4223 -0.07 179.8969 179.896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 228.0747191999999 AuxInfo=1/0/N:12,10,13,11,14,15,1,2,3,4,5,6,9,7,8/E:(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,14.2,15.2/rA:18FFFFFFN2N2NC3C3C3C3CCHHH/rB:;;;;;;;;s7;s7s8;s10;s8s9s12;s1s2s3s10;s4s5s6s11;s12;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.113444 0.000000 2.112535 2.127342 0.000000 6.256055 5.090846 5.023240 0.000000 6.912514 5.921348 6.257807 2.116347 0.000000 6.905056 6.312724 5.908518 2.116098 2.126755 0.000000 3.617948 2.936992 2.902303 2.742596 3.419885 3.427092 0.000000 5.050536 4.966438 4.970512 3.633816 2.924620 2.918066 2.425977 0.000000 5.165705 5.841533 5.883803 5.958866 5.110661 5.103985 4.156646 2.346136 0.000000 2.412041 2.404479 2.408664 4.108893 4.559467 4.565233 1.366598 2.772231 3.681851 0.000000 4.727712 4.209473 4.187921 2.429758 2.398419 2.399062 1.362651 1.357393 3.571237 2.317652 0.000000 2.821251 3.475379 3.513070 4.988861 4.940886 4.942632 2.423391 2.451012 2.456548 1.389351 2.729019 0.000000 4.248282 4.654023 4.682657 4.762884 4.224507 4.220857 2.785899 1.386437 1.371930 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5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13095 0.86128 1.02876 0.89104 1.18363 1.35206 1.41340 0.33502 0.44411 0.49694 1.13096 0.86127 1.02985 0.89851 1.40963 1.30824 1.22676 0.48476 0.41434 0.35454 1.13096 0.86127 1.02992 0.89854 1.41764 1.28741 1.23954 0.48793 0.39915 0.36509 1.13096 0.86125 1.03160 0.89002 1.42439 1.10710 1.41402 0.48458 0.27540 0.49201 1.13096 0.86128 1.02940 0.89662 1.31189 1.41090 1.22294 0.41969 0.48781 0.35433 1.13096 0.86128 1.02941 0.89653 1.29202 1.40939 1.24434 0.40610 0.48636 0.36922 1.15974 0.83028 0.88754 0.76029 0.91027 1.16614 0.85508 -0.13190 0.27704 0.27797 1.15973 0.83033 0.88723 0.74461 1.09079 0.97348 0.86814 0.19734 -0.03100 0.28810 1.15904 0.83133 0.82166 0.73791 1.01223 0.95812 1.19185 0.21155 0.17105 0.51684 1.17434 0.81407 0.77390 0.33677 0.87205 0.92246 0.79645 -0.07731 0.05315 0.21770 1.17436 0.81422 0.78049 0.35905 0.89333 0.87503 0.79710 0.08052 0.19026 0.21838 1.17426 0.81411 0.74840 0.53224 0.93294 0.92494 0.79672 0.15631 0.08933 0.23607 1.17445 0.81416 0.78224 0.23029 0.91080 0.85767 0.76640 0.08240 -0.04827 0.17696 1.17463 0.81377 0.82378 0.24506 0.85960 0.78968 0.72970 0.09677 0.10853 0.06876 1.17463 0.81381 0.82526 0.23703 0.88007 0.77240 0.72666 0.10519 0.07817 0.06114 0.50869 0.22449 0.48629 0.16104 0.49650 0.17057 -2.1139 -7.7117 -0.0418 7.9963 -95.1315 -65.5226 -84.8848 5.2760 -0.3161 0.0593 -13.2852 16.3237 -3.0385 5.2760 -0.3161 0.0593 7.3366 -91.6295 -0.6316 -2.1128 -13.9942 -0.0856 3.6723 7.5178 0.3158 -0.5056 -2465.2160 -787.7168 -206.9009 45.9696 -33.9988 33.5420 1.5793 -31.5706 3.2190 -558.7257 -437.1445 -251.6112 0.5695 -8.9852 12.4829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.0747191999999 AuxInfo=1/0/N:12,10,13,11,14,15,1,2,3,4,5,6,9,7,8/E:(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,14.2,15.2/rA:18FFFFFFN2N2NC3C3C3C3CCHHH/rB:;;;;;;;;s7;s7s8;s10;s8s9s12;s1s2s3s10;s4s5s6s11;s12;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.269366 0.000000 2.269413 2.268223 0.000000 6.279882 5.043530 4.982360 0.000000 6.923847 5.904687 6.303753 2.265684 0.000000 6.925889 6.356917 5.915262 2.265490 2.271160 0.000000 3.662454 2.941859 2.912708 2.703389 3.438380 3.452696 0.000000 5.006831 4.958773 4.964115 3.649174 2.895683 2.881108 2.435490 0.000000 5.078221 5.852973 5.889201 5.960646 5.040115 5.023413 4.174865 2.333210 0.000000 2.425680 2.427978 2.429307 4.074119 4.549111 4.559668 1.371033 2.758437 3.686671 0.000000 4.713008 4.191011 4.174603 2.444804 2.425732 2.426458 1.353376 1.354733 3.556167 2.287578 0.000000 2.751657 3.495901 3.525371 4.977675 4.914828 4.915373 2.445313 2.440932 2.460409 1.397392 2.710087 0.000000 4.187109 4.667504 4.691977 4.764443 4.177781 4.167758 2.808745 1.373523 1.367552 2.408496 2.320281 1.436003 0.000000 1.419156 1.408003 1.406129 4.934149 5.792822 5.812143 2.440823 4.276629 4.993017 1.519477 3.663768 2.536852 3.825571 0.000000 6.095757 5.228670 5.197275 1.399154 1.413815 1.413659 2.465267 2.426781 4.758230 3.696805 1.529513 4.239226 3.692768 4.905391 0.000000 2.393701 3.754321 3.798872 6.037828 5.975017 5.975039 3.428502 3.437904 2.765162 2.176329 3.802058 1.092099 2.219046 2.769861 5.331296 0.000000 6.053066 6.672149 6.704332 6.091489 4.886758 4.863582 4.711932 2.487296 1.019633 4.464183 3.834016 3.365784 2.055689 5.859083 4.775618 3.775139 0.000000 4.981992 6.077837 6.124158 6.841384 6.006615 5.992174 4.819980 3.276365 1.017043 4.075896 4.403531 2.704491 2.092629 5.181461 5.698306 2.588678 1.762323 0.000000 0.8268114 0.3859932 0.2930085 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= 154 154 154 154 154 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 4656 NPrTT= 25077 LenC2= 4118 LenP2D= 14280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.46D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -992.470787752473 -992.557296163133 -0.086508410659 -992.702761202068 -0.145465038935 -992.703904564127 -0.001143362059 -992.711176674318 -0.007272110191 -992.712620170243 -0.001443495925 -992.712735003228 -0.000114832985 -992.712738434660 -0.000003431432 -992.712740198149 -0.000001763489 -992.712674070848 0.000066127301 -992.712674224014 -0.000000153166 -992.712674181109 0.000000042905 -992.712674301325 -0.000000120216 -992.712674306453 -0.000000005128 -992.712674306557 -0.000000000104 -992.712674306613 -0.000000000056 -992.712674306629 -0.000000000015 -992.712674307 17 9.897239020924e+02 -4.478102922355e+03 1.429316118164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 939524096 MDV= 864442250 LenX= 864442250 LenY= 864417473 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.31678034e-01 -3.03403093e+00 -1.64649408e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 9 9 9 7 7 7 6 6 6 6 6 6 1 1 1 -0.048908021 -0.055477155 -0.004215396 0.007758711 0.034137704 0.061476947 0.014184627 0.037809501 -0.057232636 -0.024900112 0.062903396 -0.001541232 0.026350044 -0.025812649 0.062269958 0.030489213 -0.027235595 -0.059680575 0.009367078 0.006271835 0.000253596 -0.002712483 -0.002390066 -0.000106457 0.000914812 0.009407302 -0.000091175 0.004070058 0.005398415 -0.000191047 -0.017056653 -0.002838309 -0.000523851 -0.002134092 -0.006518092 -0.000017310 0.013858533 0.000178689 0.000533023 0.028192884 -0.018745661 0.000336738 -0.032210967 -0.012649510 -0.000985908 -0.004379773 0.000175057 -0.000252042 0.007677441 0.001043246 0.000239423 -0.010561300 -0.005658111 -0.000272055 0.062903396 0.025030058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.744324254120 -992.744424363633 -0.000100109513 -992.744402806652 0.000021556981 -992.744445372288 -0.000042565636 -992.744447939230 -0.000002566942 -992.744448015341 -0.000000076111 -992.744448031368 -0.000000016027 -992.744448033018 -0.000000001650 -992.744448033074 -0.000000000057 -992.744448033091 -0.000000000016 -992.744448033 10 9.886510317274e+02 -4.451744950183e+03 1.416989360671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 939524096 MDV= 864442250 LenX= 864442250 LenY= 864417473 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.325773 -24.320160 -24.319863 -24.310189 -24.308271 -24.308266 -14.071284 -14.053190 -14.052526 -10.175143 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13103 0.86124 1.03095 0.90960 1.19837 1.30502 1.40687 0.37590 0.44213 0.50359 1.13104 0.86122 1.03301 0.91385 1.41185 1.30299 1.19059 0.49288 0.42989 0.37182 1.13104 0.86122 1.03308 0.91372 1.41650 1.28499 1.20433 0.49439 0.41861 0.37925 1.13104 0.86120 1.03441 0.90632 1.41992 1.08233 1.40647 0.48826 0.30437 0.49582 1.13104 0.86123 1.03210 0.91330 1.32430 1.39640 1.18532 0.44256 0.49249 0.37292 1.13104 0.86123 1.03212 0.91315 1.30193 1.39236 1.21181 0.42962 0.48996 0.38795 1.15977 0.83023 0.89209 0.76300 0.91064 1.15751 0.85669 -0.13280 0.26376 0.27419 1.15971 0.83033 0.88761 0.73731 1.09728 0.97153 0.87255 0.19557 -0.03620 0.28648 1.15906 0.83132 0.82129 0.74436 1.00762 0.95743 1.18943 0.22020 0.16912 0.51371 1.17435 0.81407 0.77497 0.32807 0.86965 0.92009 0.79846 -0.10878 0.04296 0.22279 1.17434 0.81421 0.78169 0.33914 0.89477 0.87856 0.80092 0.04247 0.19410 0.21814 1.17429 0.81411 0.74857 0.54006 0.93435 0.91839 0.79065 0.15743 0.09108 0.23489 1.17444 0.81415 0.78292 0.22654 0.91331 0.86178 0.76686 0.07908 -0.05233 0.17641 1.17487 0.81369 0.81392 0.35730 0.83419 0.75293 0.69838 0.09442 0.10111 0.06653 1.17487 0.81372 0.81629 0.34366 0.85437 0.73631 0.69372 0.10229 0.07262 0.05986 0.50572 0.22383 0.48246 0.16350 0.48953 0.17327 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F N N N C C C C C C H H H -0.164682 -0.139157 -0.137130 -0.130131 -0.151668 -0.151167 0.024922 -0.002157 -0.613543 0.163384 -0.138349 -0.403813 0.256837 0.292653 0.332302 0.270455 0.354043 0.337201 0.00000 -8.50983492e-01 -3.00302627e+00 -2.31136483e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1630 -7.6329 -0.0587 7.9337 -95.4882 -65.7250 -85.3300 5.1251 -0.2887 0.0362 -13.3071 16.4561 -3.1489 5.1251 -0.2887 0.0362 7.2259 -89.5560 -0.8045 -1.5955 -12.3136 -0.2810 3.6518 7.5798 0.2573 -0.5104 -2459.7306 -793.6125 -225.4906 48.0079 -32.9177 38.0671 0.8545 -31.4668 2.4792 -554.4620 -441.4858 -253.5924 0.2926 -8.5712 13.8652 0 -992.744448 9.145E-9 3.783E-4 -9.893523,12.2346739,-2.3411509,3.8103621,-0.2146431,0.0268949 C01 [X(C6H3F6N3)] -0.8509835 -3.0030263 -0.0231136 @ -0.000490705 -0.000014299 -0.000045445 -0.000114670 -0.000031581 -0.000282401 -0.000152958 -0.000064591 0.000239404 0.000309859 -0.000897853 0.000016220 0.000229913 -0.000025725 0.000233207 0.000226181 -0.000001521 -0.000104178 -0.000057203 0.000132218 0.000061176 -0.000228833 -0.000340523 -0.000015024 0.000093945 0.000077469 -0.000023421 -0.001074120 0.000074953 -0.000038535 0.001216676 0.000249801 -0.000023010 0.000231745 -0.000083443 -0.000043206 -0.000079500 -0.000085910 0.000066466 0.000989037 -0.000000878 0.000085259 -0.001185955 0.000892772 -0.000128755 0.000077974 0.000055538 0.000010870 -0.000089985 -0.000028810 -0.000011185 0.000098598 0.000092381 0.000002558 228.0747191999999 AuxInfo=1/0/N:12,10,13,11,14,15,1,2,3,4,5,6,9,7,8/E:(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,14.2,15.2/rA:18FFFFFFN2N2NC3C3C3C3CCHHH/rB:;;;;;;;;s7;s7s8;s10;s8s9s12;s1s2s3s10;s4s5s6s11;s12;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000244542 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H3F6N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.0747191999999 0 1 AuxInfo=1/0/N:12,10,13,11,14,15,1,2,3,4,5,6,9,7,8/E:(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,14.2,15.2/rA:18FFFFFFN2N2NC3C3C3C3CCHHH/rB:;;;;;;;;s7;s7s8;s10;s8s9s12;s1s2s3s10;s4s5s6s11;s12;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14900.inp" -scrdir="/scratch/" chk=000244542-Freq.chk nprocshared=4 mem=7GB #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 000244542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 14 14 14 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 2 2 2 0 0 0 0 0 0 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 (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| 0.001255 0.000381 0.090980 0.031204 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.241488e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1053.3601326412 156 372 156 57 57 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.0747191999999 AuxInfo=1/0/N:12,10,13,11,14,15,1,2,3,4,5,6,9,7,8/E:(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,14.2,15.2/rA:18FFFFFFN2N2NC3C3C3C3CCHHH/rB:;;;;;;;;s7;s7s8;s10;s8s9s12;s1s2s3s10;s4s5s6s11;s12;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.269366 0.000000 2.269413 2.268222 0.000000 6.279881 5.043530 4.982360 0.000000 6.923846 5.904686 6.303753 2.265684 0.000000 6.925889 6.356917 5.915263 2.265490 2.271160 0.000000 3.662454 2.941859 2.912708 2.703388 3.438379 3.452696 0.000000 5.006831 4.958773 4.964115 3.649174 2.895682 2.881108 2.435490 0.000000 5.078221 5.852973 5.889201 5.960647 5.040114 5.023413 4.174866 2.333210 0.000000 2.425679 2.427978 2.429307 4.074119 4.549111 4.559668 1.371033 2.758438 3.686671 0.000000 4.713008 4.191011 4.174603 2.444804 2.425731 2.426458 1.353376 1.354733 3.556167 2.287579 0.000000 2.751657 3.495901 3.525372 4.977674 4.914828 4.915373 2.445313 2.440933 2.460409 1.397392 2.710086 0.000000 4.187108 4.667503 4.691977 4.764443 4.177780 4.167759 2.808745 1.373523 1.367552 2.408496 2.320281 1.436002 0.000000 1.419155 1.408003 1.406129 4.934149 5.792822 5.812143 2.440823 4.276629 4.993017 1.519477 3.663768 2.536853 3.825571 0.000000 6.095756 5.228669 5.197275 1.399154 1.413815 1.413660 2.465266 2.426781 4.758229 3.696805 1.529513 4.239225 3.692768 4.905391 0.000000 2.393701 3.754321 3.798872 6.037827 5.975016 5.975039 3.428502 3.437903 2.765162 2.176328 3.802057 1.092098 2.219045 2.769861 5.331295 0.000000 6.053066 6.672149 6.704332 6.091488 4.886757 4.863582 4.711931 2.487295 1.019633 4.464183 3.834016 3.365783 2.055689 5.859083 4.775618 3.775139 0.000000 4.981992 6.077837 6.124158 6.841384 6.006614 5.992174 4.819980 3.276365 1.017042 4.075896 4.403530 2.704490 2.092628 5.181461 5.698305 2.588678 1.762322 0.000000 C6H3F6N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.0747191999999 AuxInfo=1/0/N:12,10,13,11,14,15,1,2,3,4,5,6,9,7,8/E:(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,14.2,15.2/rA:18FFFFFFN2N2NC3C3C3C3CCHHH/rB:;;;;;;;;s7;s7s8;s10;s8s9s12;s1s2s3s10;s4s5s6s11;s12;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.8268114 0.3859932 0.2930085 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= 4656 NPrTT= 25077 LenC2= 4118 LenP2D= 14280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.46D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -992.481009762235 -992.570936140195 -0.089926377960 -992.732698571395 -0.161762431201 -992.733073763596 -0.000375192201 -992.742338360132 -0.009264596535 -992.744420864128 -0.002082503996 -992.744513324753 -0.000092460625 -992.744520462451 -0.000007137698 -992.744522503700 -0.000002041250 -992.744448535307 0.000073968394 -992.744448650556 -0.000000115249 -992.744448648518 0.000000002037 -992.744448707525 -0.000000059007 -992.744448713700 -0.000000006175 -992.744448713970 -0.000000000271 -992.744448714011 -0.000000000040 -992.744448714029 -0.000000000018 -992.744448714 17 9.886510123743e+02 -4.451744862362e+03 1.416989268633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016967. IVT= 93718 IEndB= 93718 NGot= 939524096 MDV= 864441998 LenX= 864441998 LenY= 864417221 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= 12246 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76928927. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.90D-15 1.75D-09 XBig12= 2.74D+02 1.16D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.90D-15 1.75D-09 XBig12= 1.13D+02 2.98D+00. 54 vectors produced by pass 2 Test12= 9.90D-15 1.75D-09 XBig12= 4.39D-01 8.68D-02. 54 vectors produced by pass 3 Test12= 9.90D-15 1.75D-09 XBig12= 5.81D-04 2.86D-03. 52 vectors produced by pass 4 Test12= 9.90D-15 1.75D-09 XBig12= 1.33D-07 4.60D-05. 16 vectors produced by pass 5 Test12= 9.90D-15 1.75D-09 XBig12= 2.51D-11 5.82D-07. 3 vectors produced by pass 6 Test12= 9.90D-15 1.75D-09 XBig12= 7.61D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 287 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.473 -1.044 112.697 -0.021 0.018 50.411 178.128 -4.066 245.972 -0.090 0.094 85.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT653.300S 2018-01-24T09:53:05.000+01:00 -24.32577 -24.32016 -24.31986 -24.31019 -24.30828 -24.30827 -14.07128 -14.05319 -14.05253 -10.17514 -10.16328 -10.04782 -10.02984 -10.01640 -9.97574 -1.20892 -1.19696 -1.13265 -1.12985 -1.12009 -1.11684 -0.97235 -0.91190 -0.85570 -0.78495 -0.70223 -0.69802 -0.62971 -0.61163 -0.56755 -0.56521 -0.53514 -0.53141 -0.52639 -0.52429 -0.50539 -0.49399 -0.47072 -0.46233 -0.44141 -0.40784 -0.40426 -0.39311 -0.39308 -0.38238 -0.38095 -0.37145 -0.37007 -0.36247 -0.36042 -0.35637 -0.35586 -0.34742 -0.31652 -0.29669 -0.25820 -0.25199 -0.12863 -0.10528 0.00003 0.00817 0.01799 0.02786 0.03355 0.04490 0.06597 0.07266 0.09084 0.09570 0.12991 0.14384 0.15608 0.17214 0.18613 0.21668 0.22422 0.22850 0.23686 0.25471 0.25878 0.28997 0.29280 0.30828 0.32247 0.32545 0.34436 0.35536 0.36320 0.37517 0.37932 0.39330 0.40996 0.43281 0.44739 0.47401 0.48801 0.52140 0.52389 0.56790 0.60354 0.62508 0.63131 0.65191 0.70246 0.71205 0.73127 0.74652 0.75342 0.77243 0.77298 0.82213 0.84179 0.84789 0.85711 0.87807 0.90918 0.92697 0.93604 0.94654 0.96366 0.99627 1.00595 1.03090 1.03509 1.06612 1.07403 1.09246 1.11542 1.15912 1.17700 1.20886 1.29945 1.32882 1.39431 1.45193 1.74834 1.79166 1.83769 1.88736 2.19165 2.19910 22.20277 22.34881 22.38103 22.45939 22.47857 22.64061 31.41869 31.47789 31.51080 52.88032 52.89949 52.90969 52.93613 53.04796 53.06031 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F N N N C C C C C C H H H -0.164674 -0.139158 -0.137125 -0.130129 -0.151661 -0.151161 0.024911 -0.002152 -0.613536 0.163541 -0.138304 -0.404036 0.256842 0.292616 0.332276 0.270506 0.354043 0.337200 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 F F F F F F N N N C C C C C C -0.164674 -0.139158 -0.137125 -0.130129 -0.151661 -0.151161 0.024911 -0.002152 0.077707 0.163541 -0.138304 -0.133529 0.256842 0.292616 0.332276 0.00000 7.05941351e-01 3.04042496e+00 -6.91190961e-03 9.94728480e+01 -1.04401056e+00 1.12697344e+02 -2.08292442e-02 1.77375066e-02 5.04110406e+01 -11.4442 -9.4072 -0.0007 -0.0005 -0.0003 4.6037 5.9217 23.9579 94.2538 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 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 -7.9799 23.8710 94.2505 110.6363 123.1843 185.0423 188.9201 265.4173 277.4839 278.9414 316.4981 335.0648 372.4785 428.4486 447.6730 472.4342 483.4613 494.5183 548.4244 572.1176 579.0924 622.4636 647.1183 682.0700 687.4347 790.3942 800.5628 903.9366 923.5607 930.0059 1011.3807 1013.6277 1028.5165 1029.5551 1051.8128 1087.0956 1158.2444 1231.3315 1304.6425 1379.7220 1402.6792 1467.2748 1517.9639 1591.7540 1636.2158 3185.5242 3536.9336 3689.1563 16.6408 15.4341 10.7944 15.7666 7.2437 7.2777 5.5130 14.0243 8.9973 9.3501 14.7646 12.8903 7.8709 6.2829 15.1276 5.4248 1.2575 15.5941 8.2788 7.3563 1.2024 14.6990 16.1611 10.1650 5.0421 4.7851 11.2945 1.6781 7.8329 8.1905 12.5570 3.1179 4.7072 9.9605 4.5095 4.2758 5.5632 2.4269 4.5131 9.9608 5.5169 5.4799 8.0248 2.7887 1.7046 1.0940 1.0459 1.1047 0.0006 0.0052 0.0565 0.1137 0.0648 0.1468 0.1159 0.5821 0.4082 0.4286 0.8714 0.8527 0.6434 0.6795 1.7862 0.7134 0.1732 2.2469 1.4671 1.4187 0.2376 3.3556 3.9874 2.7862 1.4039 1.7613 4.2649 0.8079 3.9365 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