Gaussian 09 GINC-KIMIK2063 CBGUSER 000210828 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 203.1509031999999 0 1 AuxInfo=1/0/N:13,11,12,15,7,8,16,10,9,4,14,6,5,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27FN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s2;s4;s4;s6;s6;s7;s8;s11s12;s1s9;s10;s14s15;s7;s8;s9;s10;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15479.inp" -scrdir="/scratch/" chk=000210828.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 000210828 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 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 0 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 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 14 5 6 5 26 27 5 7 8 9 10 11 17 12 18 14 19 15 20 13 21 13 22 23 16 16 24 25 1.3351 1.3031 1.4184 1.4129 1.0098 1.0074 1.4939 1.4022 1.4027 1.41 1.4116 1.3978 1.0914 1.3971 1.0902 1.395 1.0858 1.3938 1.0895 1.3985 1.0893 1.3993 1.0891 1.0894 1.3959 1.4007 1.0911 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 26 5 5 7 2 2 3 2 2 9 4 4 11 4 4 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 1 1 9 10 10 16 14 14 15 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 6 26 27 27 7 8 8 3 4 4 9 10 10 11 17 17 12 18 18 14 19 19 15 20 20 13 21 21 13 22 22 12 23 23 9 16 16 16 24 24 15 25 25 125.8293 118.9063 119.0377 114.3838 119.4761 120.1314 120.389 126.1822 118.634 115.0245 121.4124 118.093 120.2997 119.607 119.9487 120.4372 119.6037 120.1827 120.2088 117.4214 121.0965 121.4334 119.9751 119.3063 120.7116 120.1391 119.8039 120.0555 120.1459 119.8515 120.0017 120.1069 119.9551 119.9369 117.9246 118.3315 123.7418 121.0261 119.6416 119.3323 117.5314 121.5524 120.915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 26 26 27 27 7 7 8 8 5 5 8 8 5 5 7 7 2 2 10 10 2 2 9 9 4 4 17 17 4 4 18 18 6 6 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 9 9 10 10 24 24 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 6 6 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 3 4 9 10 2 4 2 4 2 3 2 3 11 17 11 17 12 18 12 18 14 19 14 19 15 20 15 20 13 21 13 21 13 22 13 22 1 16 1 16 16 24 16 24 12 23 12 23 11 23 11 23 15 25 15 25 14 25 14 25 -7.6982 177.132 -62.6313 122.4283 16.8189 -167.8594 164.5936 -20.0847 -54.6655 129.6359 124.6588 -51.0398 -179.6285 1.3409 1.049 -177.9816 179.7497 -1.0435 -0.9322 178.2746 -174.2429 3.2562 0.5871 178.0861 174.5964 -4.4538 -0.4025 -179.4527 -0.4418 -179.9986 178.584 -0.9728 0.2079 179.8557 -178.9987 0.6491 179.8044 -0.7279 2.3143 -178.218 0.3158 -179.7143 179.3525 -0.6776 -0.2767 -179.8929 179.279 -0.3372 0.3945 -179.9892 -179.2528 0.3635 -179.8913 -0.2983 0.6431 -179.764 -0.418 179.9863 179.612 0.0163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7021 NPrTT= 36415 LenC2= 6211 LenP2D= 20871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.17D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00480 0.01283 0.01512 0.01620 0.01799 0.01899 0.01968 0.02024 0.02057 0.02078 0.02092 0.02100 0.02104 0.02107 0.02108 0.02113 0.02116 0.02125 0.02133 0.02140 0.02149 0.02217 0.02905 0.03660 0.14050 0.15655 0.15990 0.15997 0.15999 0.15999 0.16002 0.16006 0.16008 0.16030 0.16063 0.20900 0.21998 0.22012 0.22028 0.23163 0.23560 0.24309 0.24929 0.25003 0.25081 0.25288 0.28108 0.33740 0.34665 0.34699 0.34795 0.34874 0.34891 0.34908 0.34973 0.35202 0.35309 0.39868 0.40894 0.41653 0.41712 0.42145 0.42567 0.44020 0.45073 0.45340 0.45582 0.45778 0.46072 0.46138 0.46356 0.46548 0.47504 0.51753 0.66389 RFO step: Lambda=-8.32991159D-07. 1 2 3 0.00142082 0.00000356 0.00000000 0.00000836 0.00000832 0.00000832 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 2.67515 2.49495 2.67351 2.62817 1.92548 1.91960 2.83020 2.68185 2.68356 2.70083 2.69347 2.66298 2.06784 2.66901 2.07245 2.65040 2.06795 2.66435 2.06713 2.67539 2.07010 2.67095 2.07019 2.07040 2.65469 2.67575 2.06976 2.06553 2.15287 2.08906 2.12125 2.06873 2.07036 2.13519 2.07763 2.17219 2.06844 2.04232 2.13200 2.07624 2.07167 2.10280 2.05782 2.12255 2.10190 2.10850 2.07186 2.06937 2.11734 2.09558 2.10611 2.06461 2.11241 2.09835 2.09059 2.09425 2.09723 2.09058 2.09532 2.08832 2.09852 2.09631 2.05618 2.06523 2.16177 2.11493 2.08602 2.08220 2.04236 2.10445 2.13630 -0.11693 3.04831 -1.00505 2.22468 -0.02171 3.09655 3.02072 -0.14420 -0.36673 2.79676 2.77200 -0.34770 -3.12845 0.01996 0.01592 -3.11886 3.13022 -0.05834 -0.01426 3.08037 -3.05409 0.04204 -0.00041 3.09572 3.06995 -0.06067 0.01341 -3.11721 -0.00481 3.13676 3.12971 -0.01191 0.00148 3.13271 -3.09412 0.03711 3.13044 -0.01324 0.03373 -3.10995 -0.01366 3.13759 3.11666 -0.01527 -0.00815 3.14110 3.13347 -0.00047 0.00979 -3.13945 -3.12140 0.01255 -3.13056 -0.00145 0.01314 -3.14094 0.00058 -3.12829 3.13253 0.00366 -0.00030 -0.00008 -0.00014 0.00000 0.00003 0.00002 -0.00005 0.00002 -0.00002 0.00005 0.00009 0.00003 0.00001 0.00011 0.00002 0.00010 0.00007 0.00000 0.00001 0.00007 0.00002 0.00002 0.00001 0.00002 0.00005 0.00001 0.00000 0.00005 0.00018 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00015 -0.00001 -0.00014 0.00010 -0.00002 -0.00008 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00013 -0.00003 -0.00010 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00006 0.00010 -0.00016 0.00003 0.00001 -0.00004 0.00007 -0.00005 -0.00003 -0.00004 -0.00006 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00079 -0.00019 -0.00015 0.00016 0.00016 0.00015 0.00010 0.00011 -0.00014 -0.00007 0.00006 0.00004 0.00002 0.00012 0.00001 0.00022 0.00004 0.00003 -0.00002 0.00006 0.00002 0.00004 0.00002 0.00002 0.00008 0.00006 0.00002 0.00004 0.00024 -0.00002 0.00010 -0.00040 0.00018 -0.00023 0.00005 -0.00005 0.00042 -0.00037 -0.00003 -0.00008 0.00013 -0.00002 0.00008 -0.00006 -0.00002 0.00019 -0.00015 0.00012 -0.00008 -0.00004 -0.00013 0.00003 0.00010 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00018 0.00016 -0.00033 -0.00002 0.00004 -0.00002 0.00024 -0.00007 -0.00017 -0.00059 -0.00032 0.00042 0.00028 0.00255 0.00229 0.00070 0.00044 -0.00225 -0.00200 -0.00190 -0.00165 0.00006 0.00004 -0.00028 -0.00031 -0.00003 0.00074 0.00033 0.00109 -0.00014 -0.00034 -0.00001 -0.00021 0.00015 0.00007 0.00002 -0.00006 0.00004 0.00020 0.00007 0.00023 -0.00013 0.00013 -0.00090 -0.00064 -0.00004 0.00000 0.00016 0.00021 -0.00003 0.00004 0.00006 0.00012 0.00016 0.00008 0.00000 -0.00008 -0.00012 -0.00003 -0.00037 -0.00029 0.00003 -0.00002 -0.00001 -0.00006 0.00002 0.00007 -0.00004 0.00001 -0.00055 -0.00007 -0.00036 -0.00006 -0.00004 -0.00009 -0.00019 -0.00003 -0.00002 0.00014 0.00020 0.00000 0.00003 0.00021 0.00003 0.00016 0.00018 -0.00007 0.00004 0.00013 0.00003 -0.00003 0.00002 0.00004 0.00005 -0.00004 -0.00001 0.00013 0.00090 0.00005 0.00002 0.00014 -0.00028 0.00022 0.00006 0.00062 -0.00030 -0.00030 0.00053 -0.00009 -0.00039 0.00001 0.00001 -0.00002 -0.00004 0.00009 -0.00007 0.00060 -0.00005 -0.00059 0.00003 -0.00027 0.00024 0.00000 0.00002 -0.00002 -0.00001 -0.00010 0.00010 -0.00001 -0.00006 0.00007 0.00020 0.00039 -0.00060 0.00010 0.00014 -0.00024 0.00026 -0.00019 -0.00007 -0.00081 -0.00223 0.00221 0.00153 -0.00287 -0.00146 -0.00041 0.00100 0.00128 -0.00005 0.00136 0.00003 -0.00049 0.00039 -0.00057 0.00031 0.00064 0.00000 0.00073 0.00009 -0.00055 -0.00168 0.00015 -0.00099 0.00072 0.00068 0.00001 -0.00002 0.00008 -0.00011 -0.00084 -0.00102 -0.00039 -0.00086 0.00023 -0.00024 -0.00020 -0.00016 0.00091 0.00095 -0.00017 -0.00007 -0.00014 -0.00004 0.00027 0.00009 0.00046 0.00027 -0.00012 0.00007 0.00036 0.00054 0.00005 0.00020 0.00001 0.00017 0.00015 -0.00001 0.00006 -0.00010 -0.00134 -0.00026 -0.00051 0.00010 0.00013 0.00007 -0.00010 0.00008 -0.00015 0.00007 0.00026 0.00004 0.00005 0.00033 0.00004 0.00037 0.00022 -0.00003 0.00002 0.00019 0.00005 0.00002 0.00004 0.00005 0.00013 0.00002 0.00001 0.00017 0.00114 0.00008 0.00017 -0.00020 -0.00010 -0.00001 0.00011 0.00057 0.00012 -0.00067 0.00050 -0.00017 -0.00026 -0.00001 0.00009 -0.00009 -0.00006 0.00028 -0.00022 0.00071 -0.00013 -0.00064 -0.00010 -0.00024 0.00034 -0.00001 0.00001 0.00000 0.00000 -0.00014 0.00013 -0.00002 -0.00006 0.00008 0.00038 0.00055 -0.00093 0.00007 0.00019 -0.00026 0.00051 -0.00026 -0.00024 -0.00140 -0.00256 0.00263 0.00181 -0.00032 0.00083 0.00029 0.00144 -0.00097 -0.00206 -0.00053 -0.00162 -0.00043 0.00043 -0.00085 0.00000 0.00061 0.00074 0.00105 0.00118 -0.00068 -0.00203 0.00014 -0.00120 0.00086 0.00075 0.00004 -0.00008 0.00012 0.00009 -0.00077 -0.00079 -0.00052 -0.00073 -0.00066 -0.00087 -0.00024 -0.00016 0.00107 0.00116 -0.00020 -0.00003 -0.00008 0.00008 0.00043 0.00017 0.00046 0.00019 -0.00023 0.00004 -0.00001 0.00025 0.00008 0.00019 0.00000 0.00010 0.00017 0.00007 0.00001 -0.00009 2.67381 2.49469 2.67300 2.62827 1.92561 1.91967 2.83010 2.68192 2.68341 2.70090 2.69373 2.66302 2.06789 2.66933 2.07249 2.65077 2.06817 2.66431 2.06716 2.67558 2.07015 2.67096 2.07022 2.07045 2.65482 2.67577 2.06977 2.06570 2.15401 2.08914 2.12142 2.06853 2.07026 2.13518 2.07774 2.17277 2.06856 2.04165 2.13249 2.07606 2.07141 2.10279 2.05791 2.12246 2.10184 2.10878 2.07164 2.07008 2.11721 2.09495 2.10601 2.06437 2.11275 2.09834 2.09060 2.09425 2.09723 2.09045 2.09546 2.08831 2.09846 2.09639 2.05656 2.06579 2.16084 2.11500 2.08620 2.08194 2.04286 2.10419 2.13606 -0.11833 3.04576 -1.00242 2.22649 -0.02203 3.09738 3.02101 -0.14276 -0.36770 2.79470 2.77146 -0.34932 -3.12888 0.02039 0.01507 -3.11886 3.13083 -0.05760 -0.01320 3.08155 -3.05477 0.04001 -0.00027 3.09451 3.07082 -0.05992 0.01345 -3.11728 -0.00469 3.13685 3.12894 -0.01270 0.00097 3.13197 -3.09478 0.03623 3.13021 -0.01340 0.03481 -3.10880 -0.01386 3.13756 3.11657 -0.01520 -0.00772 3.14126 3.13393 -0.00028 0.00956 -3.13941 -3.12142 0.01280 -3.13047 -0.00126 0.01314 -3.14083 0.00075 -3.12822 3.13254 0.00357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000053 0.006345 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.216432e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 3 4 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 14 5 6 5 26 27 5 7 8 9 10 11 17 12 18 14 19 15 20 13 21 13 22 23 16 16 24 25 1.4156 1.3203 1.4148 1.3908 1.0189 1.0158 1.4977 1.4192 1.4201 1.4292 1.4253 1.4092 1.0943 1.4124 1.0967 1.4025 1.0943 1.4099 1.0939 1.4158 1.0954 1.4134 1.0955 1.0956 1.4048 1.4159 1.0953 1.093 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 26 5 5 7 2 2 3 2 2 9 4 4 11 4 4 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 1 1 9 10 10 16 14 14 15 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 6 26 27 27 7 8 8 3 4 4 9 10 10 11 17 17 12 18 18 14 19 19 15 20 20 13 21 21 13 22 22 12 23 23 9 16 16 16 24 24 15 25 25 123.3506 119.6943 121.5385 118.5297 118.6229 122.3374 119.0395 124.4575 118.513 117.0164 122.1544 118.9596 118.6981 120.4816 117.9042 121.613 120.4301 120.808 118.7086 118.5661 121.3146 120.068 120.6715 118.2933 121.0322 120.2264 119.7819 119.9917 120.1625 119.7816 120.0532 119.6522 120.2365 120.1099 117.8102 118.3292 123.8606 121.1766 119.52 119.3011 117.0186 120.5762 122.4011 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 5 5 26 26 27 27 7 7 8 8 5 5 8 8 5 5 7 7 2 2 10 10 2 2 9 9 4 4 17 17 4 4 18 18 6 6 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 9 9 10 10 24 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 6 6 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 3 4 9 10 2 4 2 4 2 3 2 3 11 17 11 17 12 18 12 18 14 19 14 19 15 20 15 20 13 21 13 21 13 22 13 22 1 16 1 16 16 24 16 24 12 23 12 23 11 23 11 23 15 25 15 25 14 25 14 -6.6998 174.6555 -57.5849 127.4647 -1.2438 177.4194 173.0748 -8.262 -21.012 160.2424 158.8236 -19.922 -179.247 1.1438 0.9119 -178.6973 179.3482 -3.3428 -0.8168 176.4922 -174.9866 2.4085 -0.0235 177.3716 175.8952 -3.4761 0.7686 -178.6028 -0.2753 179.7231 179.3192 -0.6824 0.085 179.4908 -177.2798 2.126 179.3613 -0.7588 1.9328 -178.1873 -0.7827 179.7709 178.5712 -0.8751 -0.4669 179.9716 179.5347 -0.0268 0.5609 -179.877 -178.8432 0.7188 -179.3678 -0.083 0.7528 -179.9623 0.0331 -179.2377 179.4807 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.1509031999999 AuxInfo=1/0/N:13,11,12,15,7,8,16,10,9,4,14,6,5,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27FN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s2;s4;s4;s6;s6;s7;s8;s11s12;s1s9;s10;s14s15;s7;s8;s9;s10;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.802841 0.000000 5.293113 2.422404 0.000000 6.785763 2.407401 2.452247 0.000000 5.413445 1.303106 1.412853 1.493895 0.000000 3.610730 1.418361 2.971456 3.764545 2.423569 0.000000 7.151469 3.011649 3.586043 1.402205 2.501876 4.361184 0.000000 7.910233 3.510625 2.995559 1.402696 2.510593 4.800160 2.433863 0.000000 2.339401 2.466679 3.327442 4.520945 3.146215 1.409999 4.971245 5.656260 0.000000 4.099832 2.426972 4.003723 4.725832 3.489607 1.411643 5.394285 5.567134 2.447296 0.000000 8.529995 4.346572 4.752539 2.420030 3.784957 5.724825 1.397764 2.802441 6.367488 6.679220 0.000000 9.172599 4.703681 4.326136 2.419838 3.790140 6.063603 2.802265 1.397097 6.912892 6.817651 2.424284 0.000000 9.446278 5.041598 5.050626 2.792764 4.286640 6.453157 2.423370 2.423503 7.215818 7.301197 1.398545 1.399271 0.000000 1.335111 3.711390 4.518493 5.883854 4.475227 2.397003 6.344640 6.970255 1.394955 2.764724 7.738198 8.256253 8.591846 0.000000 3.606868 3.706378 5.039470 6.051421 4.732859 2.429302 6.685677 6.910021 2.819430 1.393805 8.000979 8.187319 8.670953 2.391273 0.000000 2.345206 4.235730 5.277641 6.568575 5.159723 2.821167 7.119867 7.548158 2.461227 2.432551 8.493870 8.853557 9.272813 1.395908 1.400725 0.000000 6.519832 2.855489 3.851704 2.164540 2.705632 4.031920 1.091374 3.420959 4.463436 5.138733 2.165743 3.893411 3.414873 5.792579 6.328893 6.633835 0.000000 7.927591 3.736783 2.819771 2.166539 2.723344 4.841549 3.421470 1.090240 5.734702 5.461883 3.892552 2.161777 3.412550 6.956724 6.748680 7.431795 4.320235 0.000000 2.599175 2.725218 3.160668 4.310114 3.073148 2.179136 4.615978 5.512035 1.085836 3.437129 5.983761 6.696407 6.895776 2.169051 3.904830 3.441581 4.048585 5.703465 0.000000 5.189178 2.631493 4.298804 4.647503 3.636914 2.164533 5.362847 5.308839 3.428325 1.089453 6.528388 6.482589 7.018836 3.854070 2.163478 3.421565 5.257022 5.165092 4.331758 0.000000 8.999867 5.067553 5.669484 3.407550 4.657458 6.386958 2.157270 3.891700 6.937297 7.356833 1.089285 3.411435 2.160658 8.278121 8.634637 9.070892 2.492112 4.981764 6.495021 7.241048 0.000000 10.061740 5.606396 5.026664 3.407566 4.665471 6.921126 3.891282 2.156986 7.811189 7.579805 3.410736 1.089052 2.160544 9.125382 8.940436 9.663771 4.982357 2.487757 7.632958 7.167984 4.310229 0.000000 10.502630 6.107747 6.110495 3.882127 5.376001 7.522788 3.409725 3.409599 8.284652 8.344286 2.159653 2.160111 1.089365 9.661340 9.719424 10.340712 4.314252 4.311052 7.942323 8.018449 2.488051 2.487475 0.000000 4.494930 4.577431 5.932955 6.864995 5.611762 3.417104 7.528260 7.621642 3.910513 2.153467 8.793983 8.872233 9.400239 3.383869 1.091086 2.156353 7.217373 7.395293 4.995872 2.489883 9.434917 9.564879 10.425513 0.000000 2.610092 5.322059 6.278898 7.651868 6.233743 3.907869 8.192947 8.619853 3.443224 3.419313 9.567822 9.933402 10.358993 2.171888 2.169583 1.086718 7.675944 8.470151 4.335414 4.322831 10.123429 10.731960 11.426433 2.493609 0.000000 4.488345 2.690352 1.009792 3.371803 2.096448 2.725544 4.398946 3.994518 2.776295 3.728667 5.642741 5.334678 6.032096 3.797179 4.539272 4.590044 4.478748 3.748877 2.677060 4.230787 6.502755 6.023499 7.097094 5.464586 5.528396 0.000000 5.993913 3.286827 1.007416 2.605492 2.095893 3.943739 3.681329 2.888770 4.167759 5.010553 4.663799 4.070490 4.821936 5.357694 6.032786 6.203802 4.083973 2.727154 3.810331 5.278210 5.589162 4.693801 5.821872 6.929412 7.180477 1.695444 0.000000 1.5330680 0.2185239 0.2126583 -9.94360 -9.92217 -9.91269 -9.91143 -9.91102 -9.91030 -9.90993 -9.90770 -9.90503 -9.90132 -9.89626 -1.13306 -0.88743 -0.81654 -0.79151 -0.77471 -0.70511 -0.68741 -0.68275 -0.67207 -0.60002 -0.56403 -0.55578 -0.54913 -0.52375 -0.49860 -0.49414 -0.46788 -0.44871 -0.44217 -0.43137 -0.41377 -0.41224 -0.40619 -0.39066 -0.38411 -0.38287 -0.35411 -0.34133 -0.33258 -0.33098 -0.31814 -0.31391 -0.30714 -0.30266 -0.25992 -0.23764 -0.23513 -0.22037 -0.20967 -0.18537 -0.06026 -0.04345 -0.03682 -0.02749 0.00155 0.06086 0.07984 0.09159 0.09673 0.10343 0.11434 0.12844 0.13201 0.13802 0.14197 0.14723 0.15216 0.15698 0.16244 0.18099 0.19920 0.20372 0.20909 0.22155 0.23578 0.23900 0.25057 0.26023 0.26759 0.27722 0.28285 0.29686 0.30273 0.31254 0.32591 0.32834 0.33590 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1.404800 1.415944 0.000000 6.801160 2.484612 4.013747 2.159854 2.671538 3.740838 1.094251 3.427063 4.542069 4.606766 2.190838 3.918331 3.451110 5.827475 5.899099 6.449744 0.000000 7.769153 4.060016 2.643636 2.194232 2.802339 5.115512 3.448505 1.096696 5.683595 6.064827 3.919201 2.164635 3.433062 6.963568 7.281736 7.704483 4.339979 0.000000 2.629279 2.763797 2.970470 4.262651 3.028224 2.205884 4.801923 5.296124 1.094310 3.459429 6.124218 6.522053 6.878041 2.168540 3.924661 3.455190 4.429060 5.394105 0.000000 5.293431 2.643962 4.355565 4.742481 3.706307 2.169362 5.024759 5.844748 3.439651 1.093881 6.287074 6.961431 7.158120 3.877993 2.185079 3.455928 4.501140 6.031572 4.358443 0.000000 9.220435 4.892681 5.854135 3.445475 4.680346 6.230454 2.172399 3.918964 7.002859 7.044223 1.095448 3.439335 2.180567 8.322545 8.375709 8.975614 2.526975 5.014538 6.741731 6.771751 0.000000 9.918457 5.828396 4.979648 3.448389 4.728817 7.112843 3.919878 2.175305 7.758635 8.048269 3.440113 1.095496 2.179149 9.119510 9.372969 9.883409 5.013640 2.483587 7.376647 7.852359 4.346878 0.000000 10.538918 6.154766 6.212586 3.937406 5.434460 7.560506 3.442274 3.442009 8.296951 8.453951 2.183324 2.179848 1.095606 9.689525 9.836286 10.423519 4.360934 4.334438 7.927464 8.163900 2.515059 2.511683 0.000000 4.588659 4.614471 5.925814 6.944195 5.661265 3.451463 7.299194 8.042550 3.926442 2.170079 8.630858 9.269971 9.537012 3.402632 1.095270 2.173125 6.672451 8.080699 5.019866 2.513589 9.084678 10.138088 10.571499 0.000000 2.650189 5.374654 6.184978 7.685107 6.249256 3.962820 8.142744 8.777968 3.457454 3.463275 9.543134 10.093230 10.439624 2.174935 2.204139 1.093031 7.510880 8.735261 4.339849 4.376494 10.037523 10.950409 11.512972 2.537869 0.000000 4.411317 2.650426 1.018920 3.399711 2.091983 2.602783 4.571830 3.926648 2.650907 3.600159 5.820510 5.332117 6.140950 3.649482 4.385177 4.433892 4.691119 3.572027 2.619065 4.133578 6.731719 5.968880 7.218410 5.314713 5.371414 0.000000 5.872544 3.306062 1.015811 2.648783 2.108091 3.895093 4.004841 2.614435 4.056752 5.006999 4.973136 3.944412 4.953361 5.232303 5.994058 6.117763 4.507250 2.087191 3.685832 5.328641 5.996979 4.434768 5.966496 6.909766 7.082367 1.748931 0.000000 1.5003526 0.2175791 0.2090749 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6207 LenP2D= 20818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.37D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -710.166729945688 -710.220596543287 -0.053866597599 -710.353504332296 -0.132907789009 -709.788990932502 0.564513399794 -710.345569931306 -0.556578998803 -710.412434269559 -0.066864338253 -710.412923287822 -0.000489018263 -710.412993060367 -0.000069772545 -710.413001485715 -0.000008425348 -710.413005765562 -0.000004279847 -710.412943929684 0.000061835878 -710.412944085823 -0.000000156139 -710.412944057006 0.000000028817 -710.412944132636 -0.000000075630 -710.412944140785 -0.000000008149 -710.412944141086 -0.000000000300 -710.412944141150 -0.000000000065 -710.412944141175 -0.000000000024 -710.412944141 18 7.075273380099e+02 -3.584794934471e+03 1.203239553561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.76870746e-01 -3.03680995e-01 8.49042362e-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 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.032912678 0.041391040 0.031104002 0.006153057 0.002918313 -0.006536796 -0.000437252 0.007083283 -0.013061215 0.013070458 -0.001147588 0.003309318 -0.000174169 -0.006721889 0.011612813 -0.020283852 -0.001270895 0.000035897 0.004566621 0.005996934 -0.004225450 0.001331782 -0.005164344 0.007054215 -0.000548449 -0.002538463 -0.001500954 -0.004365389 -0.004727648 -0.004350662 -0.001607766 0.008698047 -0.005341756 -0.007576011 -0.007167793 0.002312847 -0.011425884 0.000795458 -0.001673866 -0.020129867 -0.026743208 -0.019107552 0.005164807 -0.008136507 -0.004107230 0.004881975 -0.002157309 -0.001857672 0.002520959 0.000643447 -0.000053256 0.001808650 -0.002630490 0.001653541 -0.000913086 0.005073743 0.002924660 -0.002766981 -0.000664299 -0.001346875 -0.001464590 0.003541275 -0.001874905 -0.003093600 -0.003192739 0.000889453 -0.004285936 0.000550183 -0.000838398 0.001281458 -0.002203941 -0.001468744 0.004605199 0.002368364 0.001493993 0.011947110 -0.004631490 -0.000383860 -0.011171921 0.000038517 0.005338453 0.041391040 0.009643474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -710.425743644362 -710.425777012189 -0.000033367827 -710.425769894421 0.000007117767 -710.425778104018 -0.000008209596 -710.425778391027 -0.000000287009 -710.425778400231 -0.000000009204 -710.425778400985 -0.000000000754 -710.425778401039 -0.000000000054 -710.425778401066 -0.000000000027 -710.425778401 9 7.068563463106e+02 -3.571410746048e+03 1.196958510968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.265247 -14.026854 -13.985810 -9.993651 -9.985400 -9.948138 -9.929150 -9.922016 -9.918368 -9.917720 -9.914884 -9.914220 -9.911296 -9.910581 -9.909032 -9.902589 -1.091810 -0.890500 -0.814946 -0.786630 -0.771666 -0.703860 -0.685620 -0.679925 -0.670701 -0.600362 -0.564091 -0.554498 -0.544112 -0.523636 -0.505025 -0.491076 -0.465863 -0.445556 -0.435076 -0.427438 -0.415424 -0.405851 -0.389197 -0.384679 -0.382998 -0.381375 -0.360488 -0.341519 -0.331655 -0.327339 -0.318941 -0.314977 -0.309822 -0.302607 -0.261050 -0.237476 -0.237138 -0.222872 -0.208592 -0.187866 -0.077155 -0.047645 -0.040446 -0.030476 0.012503 0.049019 0.053852 0.086010 0.096255 0.102655 0.108660 0.122363 0.126387 0.132788 0.139601 0.144883 0.153863 0.157375 0.164959 0.181490 0.192206 0.195902 0.213258 0.217349 0.231780 0.237529 0.247809 0.256597 0.265499 0.274873 0.282091 0.291213 0.298029 0.310593 0.325400 0.328804 0.335655 0.337329 0.349075 0.353550 0.356602 0.359422 0.364686 0.374798 0.376418 0.381751 0.388441 0.391949 0.396720 0.401006 0.407696 0.411082 0.413306 0.423416 0.424952 0.441594 0.447070 0.459573 0.468342 0.472446 0.490476 0.513963 0.532029 0.547785 0.557715 0.560771 0.588756 0.601640 0.613186 0.618993 0.623581 0.642862 0.648044 0.665038 0.669804 0.688044 0.713653 0.728971 0.762017 0.809212 0.866145 0.890691 0.896241 0.900273 0.912143 0.926900 0.937493 0.942627 0.965177 0.969734 0.992877 0.999918 1.010626 1.029898 1.035901 1.088791 1.094580 1.130831 1.159518 1.165322 1.197560 1.230905 1.259948 1.269524 1.323095 1.412441 1.441945 1.480643 1.523894 1.933901 22.256354 22.342401 22.500690 22.508607 22.546262 22.554096 22.590895 22.631923 22.657539 22.668839 22.675488 22.762787 22.767335 31.468186 31.591108 52.996984 37.168096 22.046051 22.045173 15.957418 15.957608 15.956450 15.953929 15.954887 15.955803 15.956225 15.955725 15.956202 15.954275 15.953653 15.954797 15.954839 3.673752 1.854228 1.909743 1.527005 1.676337 1.636325 1.613378 1.717476 1.774014 1.649209 1.477371 1.521311 1.746582 1.678875 1.258698 1.657633 1.230689 1.357610 1.738303 1.677727 1.546349 1.447150 1.289395 1.612903 1.225124 1.799828 1.261556 1.638943 1.509126 1.527691 1.495584 1.507508 1.395392 2.315214 1.437537 1.212362 1.229492 1.535596 1.774688 1.609339 1.554619 1.379928 1.477272 1.636431 1.833088 1.630264 2.244190 1.354338 1.408729 1.813711 1.488558 1.315304 1.240984 1.210147 1.329787 1.268878 1.357316 1.384223 1.371294 1.321718 1.797058 1.787212 1.302445 1.231812 1.200282 1.228687 1.364812 1.317910 1.222930 1.431254 1.305583 1.463732 1.326216 1.629220 1.479579 1.462098 1.313449 1.522701 1.855532 2.019540 1.733613 1.674725 1.573013 1.641705 1.582601 1.688195 1.758803 1.815783 1.568231 2.072010 2.063016 2.036384 1.979746 2.033680 1.848995 2.221984 2.038845 2.287787 1.643166 1.755417 1.698952 2.135957 2.280048 2.670073 2.307279 1.894093 2.099605 2.139176 3.135299 3.318360 2.274189 2.073240 2.255848 2.083981 2.351959 2.470364 2.523720 2.689674 2.286783 2.491534 2.744704 2.933573 2.959819 2.961969 3.135413 2.955710 2.987525 2.871967 2.958111 2.999466 2.905790 2.996900 2.980953 3.018248 3.126737 3.176576 2.734856 2.572168 2.663371 2.701616 2.679559 2.600878 2.692529 2.767331 2.723956 3.412893 2.968288 2.905975 4.128705 6.421218 57.410192 57.407392 57.410138 57.404676 57.406107 57.407469 57.400874 57.393218 57.394379 57.395938 57.395613 57.381748 57.381130 80.072580 80.068255 135.434974 7.068563463106D+02 PT1219.800S 2017-11-20T15:09:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F N N C C C C C C C C C C C C C H H H H H H H H H H H -0.177721 -0.106201 -0.619261 0.318374 0.041886 0.335465 -0.382805 -0.414139 -0.583099 -0.410174 -0.223031 -0.217321 -0.233796 0.360205 -0.147866 -0.432923 0.258834 0.261586 0.281580 0.255772 0.234161 0.233575 0.234572 0.231315 0.256252 0.329675 0.315085 0.00000 -9.94814 -9.92915 -9.92202 -9.91837 -9.91772 -9.91488 -9.91422 -9.91130 -9.91058 -9.90903 -9.90259 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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 1.13099 0.86133 1.02508 0.91761 1.34591 1.30786 1.26215 0.46547 0.46163 0.43793 1.15957 0.83048 0.86284 0.76643 0.93066 0.95912 1.08250 -0.04672 0.33004 0.26623 1.15906 0.83134 0.81746 0.74206 1.00404 1.16906 0.97877 0.24585 0.50265 0.20909 1.17436 0.81388 0.75564 0.46091 0.89006 0.84143 0.87264 -0.10367 0.02889 -0.03759 1.17447 0.81406 0.77890 0.30596 0.92752 0.77896 0.82453 -0.01162 0.18494 0.09008 1.17442 0.81406 0.76446 0.38248 0.85620 0.84461 0.86758 -0.09089 0.05499 0.04593 1.17440 0.81399 0.75606 0.56723 0.94379 0.81198 0.85026 0.09101 0.18203 0.16865 1.17438 0.81405 0.74989 0.55036 0.91932 0.83596 0.85825 0.04420 0.20883 0.20686 1.17429 0.81411 0.74334 0.54781 0.90070 0.86922 0.87912 0.11382 0.25227 0.25523 1.17437 0.81409 0.75012 0.55445 0.91396 0.83931 0.86511 0.06627 0.21940 0.20200 1.17441 0.81414 0.75550 0.52600 0.91555 0.82634 0.86331 -0.03221 0.20367 0.17974 1.17441 0.81414 0.75535 0.52495 0.92393 0.82472 0.85650 0.07184 0.16445 0.13127 1.17444 0.81416 0.75810 0.52495 0.93962 0.81246 0.84521 0.13653 0.13528 0.08871 1.17456 0.81393 0.78212 0.32704 0.90025 0.79926 0.77698 -0.07288 0.08676 0.05556 1.17443 0.81416 0.75708 0.51045 0.92134 0.82563 0.85344 -0.02237 0.18051 0.14639 1.17432 0.81418 0.74688 0.55667 0.94149 0.84011 0.85565 0.16179 0.17624 0.14170 0.50975 0.21034 0.51754 0.26770 0.50898 0.20578 0.51278 0.23387 0.51547 0.25288 0.51586 0.25515 0.51546 0.25225 0.51532 0.25483 0.50977 0.23542 0.48811 0.16560 0.49322 0.18765 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 F N N C C C C C C C C C C C C C H H H H H H H H H H H -0.215964 -0.141158 -0.659382 0.303461 0.132210 0.286177 -0.359399 -0.362107 -0.549894 -0.399080 -0.226431 -0.241563 -0.229456 0.356425 -0.161060 -0.409029 0.279911 0.214758 0.285235 0.253346 0.231650 0.228986 0.232284 0.229847 0.254811 0.346296 0.319124 0.00000 -1.12996143e+00 -7.13778015e-01 5.88027771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8721 -1.8142 1.4946 3.7114 -85.0411 -93.1231 -86.4002 -6.9016 -7.6590 -5.2214 3.1470 -4.9350 1.7879 -6.9016 -7.6590 -5.2214 -60.9283 22.2664 1.1363 -0.3836 -20.1766 -35.5546 -10.4769 -6.9000 -8.8375 19.4146 -5137.7544 -425.9404 -590.6065 -96.0883 -143.2623 62.9550 -4.7991 -13.4694 -27.4591 -1051.2711 -1062.6822 -148.2604 -74.5194 -10.2972 -8.2190 0 -710.4257784 9.008E-9 1.097E-4 2.3397344,-3.66902,1.3292855,-5.1311405,-5.6942478,-3.8819996 C01 [X(C13H11F1N2)] -1.1299614 -0.713778 0.5880278 @ -0.000160253 -0.000159634 -0.000194278 0.000088097 -0.000161619 0.000117718 -0.000092986 0.000043548 0.000040060 -0.000005395 -0.000070633 0.000021582 0.000094474 -0.000009578 -0.000163660 -0.000338687 0.000218779 -0.000031378 0.000050797 0.000075655 0.000076981 0.000121421 -0.000005006 0.000041085 0.000022043 -0.000240856 -0.000134743 0.000117420 -0.000053233 -0.000064565 0.000026793 0.000008750 -0.000064905 -0.000100396 0.000035799 -0.000026227 -0.000039719 -0.000041107 0.000022563 0.000361440 0.000335317 0.000418313 -0.000024318 -0.000024134 0.000010074 -0.000143916 -0.000050091 -0.000103418 -0.000000773 -0.000011201 -0.000034422 0.000009500 0.000011594 0.000027631 0.000001603 0.000088159 0.000025872 -0.000037907 0.000008627 0.000001479 -0.000005975 0.000019711 -0.000005717 0.000001225 -0.000025154 0.000003630 -0.000014868 0.000015656 -0.000008437 0.000025209 0.000002202 0.000009971 0.000048155 0.000001059 0.000013306 0.000023668 -0.000021201 -0.000002811 -0.000026650 0.000008591 0.000004297 203.1509031999999 AuxInfo=1/0/N:13,11,12,15,7,8,16,10,9,4,14,6,5,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27FN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s2;s4;s4;s6;s6;s7;s8;s11s12;s1s9;s10;s14s15;s7;s8;s9;s10;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000210828 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11FN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.1509031999999 0 1 AuxInfo=1/0/N:13,11,12,15,7,8,16,10,9,4,14,6,5,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27FN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s2;s4;s4;s6;s6;s7;s8;s11s12;s1s9;s10;s14s15;s7;s8;s9;s10;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1945.inp" -scrdir="/scratch/" chk=000210828-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 000210828 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 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 0 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| 0.000428 0.000107 0.075118 0.030569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.023224e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 957.1701112369 182 428 182 56 56 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 0 203.1509031999999 AuxInfo=1/0/N:13,11,12,15,7,8,16,10,9,4,14,6,5,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27FN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s2;s4;s4;s6;s6;s7;s8;s11s12;s1s9;s10;s14s15;s7;s8;s9;s10;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.900671 0.000000 5.158787 2.398992 0.000000 6.797686 2.423622 2.463651 0.000000 5.429292 1.320272 1.390766 1.497676 0.000000 3.718781 1.414758 2.888358 3.760096 2.407990 0.000000 7.318793 2.843072 3.726152 1.419174 2.508677 4.228067 0.000000 7.811120 3.703958 2.919926 1.420081 2.556356 4.948370 2.446881 0.000000 2.413236 2.489263 3.167054 4.492110 3.109152 1.429219 5.015561 5.603049 0.000000 4.199923 2.446594 3.996025 4.786094 3.529552 1.425323 5.165044 5.933535 2.455731 0.000000 8.673835 4.243312 4.897985 2.455360 3.811393 5.633945 1.409188 2.823522 6.405739 6.521466 0.000000 9.096232 4.864469 4.319919 2.458282 3.845712 6.195245 2.824463 1.412378 6.878328 7.147553 2.445820 0.000000 9.482399 5.085251 5.141391 2.841803 4.338922 6.486521 2.449262 2.449200 7.224219 7.405192 1.415756 1.413404 0.000000 1.415628 3.745659 4.369192 5.870484 4.452846 2.434497 6.374839 6.958154 1.402532 2.784362 7.769717 8.257935 8.616362 0.000000 3.699277 3.742165 5.002902 6.110135 4.767396 2.463662 6.509816 7.234203 2.831187 1.409912 7.881284 8.491635 8.780630 2.405326 0.000000 2.421748 4.282074 5.186839 6.599711 5.173400 2.870078 7.059354 7.709764 2.477122 2.461643 8.461544 9.013909 9.349999 1.404800 1.415944 0.000000 6.801160 2.484612 4.013747 2.159854 2.671538 3.740838 1.094251 3.427063 4.542069 4.606766 2.190838 3.918331 3.451110 5.827476 5.899099 6.449745 0.000000 7.769153 4.060016 2.643636 2.194231 2.802339 5.115512 3.448505 1.096696 5.683595 6.064827 3.919201 2.164635 3.433063 6.963568 7.281736 7.704483 4.339979 0.000000 2.629280 2.763797 2.970470 4.262650 3.028223 2.205884 4.801923 5.296124 1.094310 3.459429 6.124218 6.522053 6.878040 2.168541 3.924661 3.455191 4.429060 5.394105 0.000000 5.293432 2.643961 4.355565 4.742480 3.706306 2.169362 5.024759 5.844747 3.439650 1.093881 6.287073 6.961430 7.158120 3.877993 2.185080 3.455928 4.501139 6.031571 4.358442 0.000000 9.220436 4.892681 5.854135 3.445475 4.680346 6.230453 2.172399 3.918964 7.002859 7.044223 1.095448 3.439335 2.180567 8.322546 8.375709 8.975614 2.526975 5.014539 6.741731 6.771750 0.000000 9.918458 5.828395 4.979648 3.448389 4.728818 7.112842 3.919878 2.175305 7.758635 8.048269 3.440113 1.095496 2.179149 9.119510 9.372969 9.883410 5.013639 2.483588 7.376646 7.852358 4.346878 0.000000 10.538919 6.154766 6.212586 3.937407 5.434460 7.560506 3.442274 3.442009 8.296951 8.453951 2.183324 2.179849 1.095606 9.689525 9.836286 10.423519 4.360933 4.334438 7.927464 8.163899 2.515058 2.511683 0.000000 4.588659 4.614471 5.925814 6.944194 5.661265 3.451463 7.299193 8.042550 3.926442 2.170079 8.630858 9.269970 9.537012 3.402632 1.095270 2.173126 6.672451 8.080698 5.019867 2.513589 9.084677 10.138088 10.571499 0.000000 2.650190 5.374653 6.184977 7.685106 6.249256 3.962820 8.142743 8.777968 3.457454 3.463274 9.543134 10.093229 10.439624 2.174934 2.204139 1.093030 7.510880 8.735261 4.339849 4.376493 10.037523 10.950408 11.512971 2.537869 0.000000 4.411317 2.650426 1.018920 3.399711 2.091983 2.602783 4.571830 3.926649 2.650907 3.600159 5.820510 5.332117 6.140950 3.649482 4.385177 4.433892 4.691119 3.572027 2.619064 4.133578 6.731719 5.968880 7.218410 5.314713 5.371413 0.000000 5.872545 3.306062 1.015812 2.648782 2.108091 3.895093 4.004841 2.614435 4.056752 5.006999 4.973136 3.944412 4.953361 5.232303 5.994058 6.117764 4.507249 2.087191 3.685833 5.328641 5.996979 4.434768 5.966496 6.909766 7.082367 1.748932 0.000000 C13H11FN2 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 0 203.1509031999999 AuxInfo=1/0/N:13,11,12,15,7,8,16,10,9,4,14,6,5,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27FN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3s4;s2;s4;s4;s6;s6;s7;s8;s11s12;s1s9;s10;s14s15;s7;s8;s9;s10;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5003526 0.2175791 0.2090749 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6207 LenP2D= 20818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.37D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -710.196584061938 -710.278131048225 -0.081546986287 -710.358023705956 -0.079892657731 -709.729866596534 0.628157109422 -710.349563980297 -0.619697383763 -710.424912695912 -0.075348715616 -710.425609135482 -0.000696439570 -710.425705173234 -0.000096037753 -710.425727888158 -0.000022714924 -710.425733583379 -0.000005695221 -710.425754525703 -0.000020942324 -710.425754501168 0.000000024535 -710.425754607661 -0.000000106493 -710.425754656755 -0.000000049093 -710.425754672186 -0.000000015432 -710.425754672542 -0.000000000356 -710.425754672544 -0.000000000002 -710.425754672552 -0.000000000008 -710.425754673 18 7.068564802093e+02 -3.571411045860e+03 1.196958699742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741829. 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= 16653 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= 8.40D-15 1.19D-09 XBig12= 6.03D+02 1.26D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.40D-15 1.19D-09 XBig12= 9.13D+01 1.86D+00. 81 vectors produced by pass 2 Test12= 8.40D-15 1.19D-09 XBig12= 4.48D-01 7.00D-02. 81 vectors produced by pass 3 Test12= 8.40D-15 1.19D-09 XBig12= 1.78D-04 1.00D-03. 64 vectors produced by pass 4 Test12= 8.40D-15 1.19D-09 XBig12= 4.00D-08 2.02D-05. 9 vectors produced by pass 5 Test12= 8.40D-15 1.19D-09 XBig12= 3.02D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.19D-09 XBig12= 1.08D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.923 10.098 125.763 4.820 -6.499 99.481 458.939 21.014 269.403 1.737 -20.040 189.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1326.800S 2017-11-20T15:14:55.000+01:00 -24.26525 -14.02685 -13.98581 -9.99365 -9.98539 -9.94813 -9.92915 -9.92202 -9.91837 -9.91772 -9.91488 -9.91421 -9.91130 -9.91057 -9.90903 -9.90258 -1.09181 -0.89050 -0.81494 -0.78663 -0.77166 -0.70386 -0.68562 -0.67992 -0.67070 -0.60036 -0.56409 -0.55450 -0.54411 -0.52364 -0.50503 -0.49107 -0.46586 -0.44555 -0.43507 -0.42744 -0.41542 -0.40585 -0.38920 -0.38468 -0.38299 -0.38137 -0.36049 -0.34152 -0.33165 -0.32733 -0.31894 -0.31498 -0.30982 -0.30260 -0.26105 -0.23747 -0.23714 -0.22287 -0.20859 -0.18786 -0.07715 -0.04765 -0.04044 -0.03047 0.01250 0.04902 0.05386 0.08601 0.09626 0.10266 0.10866 0.12237 0.12639 0.13279 0.13961 0.14489 0.15389 0.15738 0.16496 0.18154 0.19221 0.19591 0.21325 0.21735 0.23178 0.23762 0.24781 0.25662 0.26552 0.27492 0.28210 0.29122 0.29805 0.31061 0.32539 0.32880 0.33567 0.33734 0.34909 0.35355 0.35660 0.35941 0.36470 0.37481 0.37642 0.38177 0.38845 0.39196 0.39676 0.40098 0.40771 0.41107 0.41331 0.42342 0.42496 0.44160 0.44707 0.45958 0.46835 0.47243 0.49051 0.51398 0.53204 0.54779 0.55772 0.56078 0.58875 0.60164 0.61318 0.61900 0.62359 0.64288 0.64803 0.66502 0.66981 0.68805 0.71366 0.72896 0.76202 0.80922 0.86616 0.89069 0.89625 0.90027 0.91214 0.92690 0.93750 0.94263 0.96519 0.96976 0.99291 0.99992 1.01062 1.02988 1.03591 1.08879 1.09461 1.13084 1.15952 1.16533 1.19758 1.23092 1.25997 1.26952 1.32310 1.41246 1.44195 1.48065 1.52391 1.93390 22.25636 22.34240 22.50069 22.50862 22.54626 22.55410 22.59090 22.63193 22.65754 22.66884 22.67549 22.76279 22.76733 31.46819 31.59111 52.99698 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 F N N C C C C C C C C C C C C C H H H H H H H H H H H -0.215961 -0.141283 -0.659380 0.303420 0.132290 0.286552 -0.359435 -0.362078 -0.550026 -0.399198 -0.226390 -0.241548 -0.229483 0.356324 -0.161083 -0.408950 0.279940 0.214751 0.285244 0.253345 0.231629 0.228988 0.232297 0.229841 0.254786 0.346279 0.319128 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 F N N C C C C C C C C C C C C C -0.215961 -0.141283 0.006027 0.303420 0.132290 0.286552 -0.079495 -0.147327 -0.264782 -0.145852 0.005239 -0.012560 0.002814 0.356324 0.068758 -0.154164 0.00000 1.11582797e+00 5.23396876e-01 -7.83167942e-01 2.66923151e+02 1.00978411e+01 1.25762605e+02 4.82049288e+00 -6.49883222e+00 9.94814716e+01 -9.1943 -4.4111 -0.0005 -0.0004 0.0007 3.5227 27.2666 43.9801 61.2463 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 26.8450 43.9480 61.2390 70.7856 149.0084 179.5117 226.1131 251.0750 297.9264 328.1922 402.8271 405.1927 429.2934 437.1378 450.5526 495.9828 498.5108 536.4660 554.8537 583.8412 616.1314 646.2448 675.9471 689.2303 700.0004 725.2704 767.6021 781.1576 787.1836 854.2437 862.7283 878.4265 912.7750 933.5733 965.8968 980.9325 983.6393 990.3853 1004.9641 1024.6030 1038.8055 1071.3367 1085.2520 1123.9353 1135.2800 1166.8854 1173.2383 1190.9967 1255.6081 1277.9447 1317.1821 1360.7599 1368.8725 1387.1438 1430.2407 1437.1701 1465.7471 1489.3785 1569.9045 1582.4691 1602.2933 1613.0779 1616.8047 1639.6709 3122.0182 3132.7088 3142.4211 3146.0423 3160.5412 3163.0071 3169.7292 3171.6702 3184.3911 3537.7222 3683.2097 4.5053 5.4043 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