Gaussian 09 GINC-KIMIK2072 CBGUSER 000194069 EM64L-G09RevD.01 21-Oct-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 221.1150095999999 0 1 AuxInfo=1/0/N:16,10,11,12,13,7,9,8,14,15,1,2,3,6,5,4/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:23FFFO1NNC3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s5s7;s7;s7;s8;s9;s6s11;s4s5s12;s1s2s3s9;s10s13;s10;s11;s5;s12;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2303.inp" -scrdir="/scratch/" chk=000194069.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 000194069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 16 15 15 15 14 8 14 19 13 22 23 8 9 10 11 12 15 16 17 13 18 14 20 16 21 1.3439 1.3433 1.3437 1.2145 1.402 1.4344 1.0252 1.3868 1.0046 1.0047 1.4295 1.443 1.4223 1.4092 1.3552 1.5216 1.3751 1.0924 1.4019 1.0848 1.4625 1.0941 1.4313 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 13 13 22 8 8 9 5 5 7 7 7 12 7 7 16 8 8 13 9 9 14 6 6 11 4 4 5 1 1 1 2 2 3 10 10 13 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 15 15 15 16 16 16 14 19 19 22 23 23 9 10 10 7 11 11 12 15 15 16 17 17 13 18 18 14 20 20 11 16 16 5 12 12 2 3 9 3 9 9 13 21 21 123.3371 119.3516 117.3112 120.7219 120.708 116.2592 118.0754 117.0532 124.8714 119.4336 118.772 121.7942 121.8207 119.5328 118.6464 122.0308 120.0628 117.9064 119.1312 120.2271 120.6393 122.1005 124.2711 113.6284 120.5158 119.4502 120.0114 117.1744 127.5929 115.2327 103.1507 104.4294 114.2927 103.165 115.9857 114.3185 119.9773 120.3048 119.7161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 19 19 8 8 19 19 22 22 23 23 9 9 10 10 8 8 10 10 8 8 9 9 5 5 7 7 7 7 15 15 7 7 7 12 12 12 7 7 17 17 8 8 18 18 9 9 20 20 6 6 11 11 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 14 14 14 14 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16 16 7 11 7 11 4 12 4 12 11 16 11 16 5 11 5 11 12 15 12 15 16 17 16 17 13 18 13 18 14 20 14 20 1 2 3 1 2 3 13 21 13 21 6 16 6 16 4 5 4 5 10 21 10 21 0.0125 -179.8086 -179.8395 0.3393 -179.9999 0.0356 -0.145 179.8905 171.5707 -10.157 9.4766 -172.251 -0.0542 179.7614 179.898 -0.2865 0.0476 -179.9219 -179.9005 0.13 0.164 -179.8971 -179.8874 0.0514 -179.7318 -0.2887 0.4515 179.8946 0.0024 179.9811 179.9722 -0.0492 60.009 179.8565 -60.2552 -119.9615 -0.114 119.7743 -0.2075 -179.7231 179.8524 0.3368 177.7801 -0.4825 -1.6606 -179.9232 179.9966 -0.0432 0.0159 179.9761 -177.9141 1.6044 0.3671 179.8856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 138 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5540 LenP2D= 19100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.49D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00480 0.00595 0.01324 0.01433 0.01461 0.01653 0.01690 0.01755 0.01831 0.01851 0.01867 0.01901 0.01989 0.02012 0.02027 0.02078 0.02179 0.02334 0.10201 0.11360 0.15435 0.15999 0.16000 0.16000 0.16007 0.16026 0.16068 0.22179 0.22926 0.23375 0.23970 0.24530 0.24927 0.24951 0.25000 0.25027 0.25247 0.28001 0.29008 0.34482 0.34556 0.35036 0.35221 0.35666 0.37036 0.37859 0.38636 0.40346 0.40502 0.41610 0.43055 0.43549 0.44381 0.44678 0.46888 0.47556 0.48271 0.50007 0.53215 0.54189 0.54932 0.56368 0.92717 RFO step: Lambda=-2.29184950D-06. 1 2 3 0.00137858 0.00000414 0.00000000 0.00002120 0.00002084 0.00002084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.69159 2.66179 2.69148 2.40069 2.64132 2.67723 1.93700 2.62247 1.91986 1.92003 2.71994 2.74216 2.69841 2.66979 2.61249 2.85146 2.63478 2.06573 2.67734 2.07259 2.76514 2.06195 2.71199 2.07029 2.20102 2.08242 1.99975 2.10670 2.11553 2.06094 2.04649 2.05011 2.18658 2.06907 2.09764 2.11648 2.13288 2.08570 2.06460 2.12143 2.08870 2.07305 2.09677 2.09008 2.09633 2.12260 2.13032 2.03026 2.11253 2.09324 2.07741 2.10232 2.18655 1.99430 1.85030 1.84228 1.96582 1.85028 1.97849 1.96584 2.10416 2.09506 2.08397 -0.00079 3.14074 3.14093 -0.00072 3.13832 0.00140 -0.00339 -3.14032 3.13993 -0.00202 0.00202 -3.13993 -0.00008 3.14157 -3.14121 0.00045 0.00020 -3.14153 3.14129 -0.00045 -0.00060 3.14124 3.14151 0.00016 -3.14148 -0.00011 0.00004 3.14141 0.00048 3.14136 -3.14097 -0.00009 1.04165 -3.14060 -1.03967 -2.10008 0.00085 2.10178 0.00025 -3.14086 -3.14158 0.00049 3.14084 -0.00041 -0.00053 3.14141 -3.13787 -0.00121 0.00440 3.14106 -3.14098 0.00013 0.00027 3.14138 -0.00019 -0.00022 -0.00018 -0.00030 -0.00006 0.00029 0.00003 0.00017 0.00018 0.00019 -0.00005 -0.00014 0.00000 0.00009 -0.00008 0.00048 0.00011 0.00007 0.00002 0.00009 0.00020 0.00006 0.00009 0.00005 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00006 0.00004 -0.00010 0.00004 -0.00004 0.00000 -0.00003 -0.00010 0.00013 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 0.00012 0.00002 -0.00014 0.00002 0.00000 -0.00002 0.00014 0.00006 -0.00019 0.00008 0.00001 -0.00006 0.00010 0.00001 -0.00012 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 0.00012 -0.00008 0.00013 -0.00007 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00004 -0.00005 -0.00003 -0.00005 0.00001 0.00006 -0.00006 0.00000 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00011 0.00010 -0.00013 0.00008 0.00000 0.00000 0.00000 0.00000 0.00017 0.00022 0.00016 0.00016 0.00005 -0.00028 -0.00002 -0.00012 -0.00012 -0.00014 -0.00003 -0.00020 -0.00019 -0.00003 0.00014 -0.00057 -0.00006 0.00003 0.00004 -0.00008 -0.00013 -0.00012 -0.00006 -0.00004 -0.00004 0.00006 -0.00002 0.00011 0.00008 0.00016 0.00012 0.00013 -0.00025 -0.00014 0.00024 -0.00010 0.00006 -0.00050 0.00044 -0.00003 -0.00011 0.00014 -0.00001 0.00004 -0.00003 -0.00027 0.00001 0.00026 0.00001 -0.00003 0.00002 -0.00018 -0.00010 0.00028 0.00015 -0.00052 -0.00019 0.00015 0.00059 -0.00022 -0.00001 -0.00002 0.00003 0.00026 0.00021 0.00014 0.00009 0.00088 -0.00064 0.00099 -0.00053 0.00061 0.00065 -0.00064 -0.00060 0.00012 0.00017 -0.00007 -0.00002 -0.00007 -0.00019 0.00014 0.00001 0.00008 0.00011 -0.00013 -0.00009 0.00003 -0.00001 -0.00002 -0.00006 -0.00035 -0.00025 -0.00023 -0.00012 -0.00028 0.00021 0.00068 -0.00040 0.00009 0.00056 -0.00011 0.00004 -0.00014 0.00001 0.00003 0.00000 0.00007 0.00003 -0.00094 0.00067 -0.00103 0.00057 0.00003 -0.00011 0.00007 -0.00007 -0.00071 -0.00144 -0.00067 -0.00064 0.00008 0.00099 0.00000 0.00030 0.00030 0.00034 -0.00013 0.00005 0.00028 0.00013 -0.00038 0.00178 0.00013 0.00006 -0.00001 0.00015 0.00047 0.00028 0.00023 0.00008 -0.00011 -0.00018 0.00029 0.00013 0.00010 -0.00021 0.00007 -0.00020 0.00013 0.00030 -0.00051 0.00022 -0.00031 0.00064 -0.00033 0.00010 0.00009 -0.00019 -0.00003 -0.00004 0.00006 0.00079 0.00034 -0.00113 -0.00002 0.00006 -0.00003 0.00050 0.00026 -0.00073 0.00033 0.00077 -0.00018 0.00032 -0.00075 -0.00033 -0.00006 0.00011 -0.00005 0.00103 0.00108 0.00039 0.00043 0.00468 -0.00311 0.00529 -0.00250 0.00455 0.00508 -0.00414 -0.00360 0.00100 0.00095 0.00020 0.00015 -0.00069 -0.00113 0.00018 -0.00027 0.00010 0.00023 -0.00077 -0.00063 -0.00045 0.00005 -0.00040 0.00010 -0.00158 -0.00088 -0.00114 -0.00044 0.00043 0.00018 -0.00020 0.00000 -0.00025 -0.00063 -0.00009 -0.00039 -0.00023 -0.00053 0.00093 0.00040 0.00042 -0.00011 -0.00492 0.00331 -0.00558 0.00265 -0.00068 -0.00038 -0.00015 0.00014 -0.00054 -0.00122 -0.00051 -0.00048 0.00014 0.00071 -0.00002 0.00018 0.00017 0.00020 -0.00017 -0.00015 0.00009 0.00009 -0.00024 0.00121 0.00007 0.00009 0.00002 0.00006 0.00034 0.00016 0.00016 0.00004 -0.00015 -0.00012 0.00026 0.00012 0.00005 -0.00018 0.00018 -0.00007 -0.00012 0.00016 -0.00027 0.00012 -0.00026 0.00015 0.00011 0.00007 -0.00002 -0.00005 -0.00004 0.00000 0.00003 0.00052 0.00035 -0.00087 -0.00001 0.00003 -0.00001 0.00031 0.00015 -0.00046 0.00048 0.00025 -0.00037 0.00047 -0.00017 -0.00054 -0.00006 0.00009 -0.00002 0.00129 0.00129 0.00053 0.00053 0.00556 -0.00375 0.00629 -0.00302 0.00516 0.00573 -0.00477 -0.00420 0.00112 0.00112 0.00014 0.00014 -0.00076 -0.00133 0.00031 -0.00026 0.00018 0.00034 -0.00089 -0.00073 -0.00042 0.00005 -0.00043 0.00004 -0.00193 -0.00113 -0.00137 -0.00057 0.00015 0.00039 0.00048 -0.00039 -0.00016 -0.00007 -0.00020 -0.00036 -0.00037 -0.00052 0.00096 0.00040 0.00049 -0.00008 -0.00585 0.00397 -0.00661 0.00322 -0.00065 -0.00049 -0.00009 0.00007 2.69104 2.66057 2.69096 2.40021 2.64145 2.67794 1.93698 2.62265 1.92003 1.92022 2.71977 2.74202 2.69850 2.66989 2.61225 2.85267 2.63485 2.06583 2.67737 2.07266 2.76548 2.06211 2.71215 2.07033 2.20087 2.08230 2.00001 2.10682 2.11559 2.06076 2.04668 2.05004 2.18646 2.06922 2.09736 2.11660 2.13263 2.08585 2.06471 2.12150 2.08868 2.07300 2.09674 2.09008 2.09637 2.12312 2.13068 2.02939 2.11252 2.09327 2.07740 2.10263 2.18670 1.99385 1.85078 1.84253 1.96546 1.85075 1.97832 1.96530 2.10409 2.09514 2.08395 0.00050 -3.14115 3.14146 -0.00019 -3.13931 -0.00235 0.00289 3.13985 -3.13810 0.00371 -0.00276 3.13905 0.00104 -3.14049 -3.14107 0.00059 -0.00055 3.14032 -3.14159 -0.00071 -0.00042 3.14158 3.14061 -0.00057 3.14128 -0.00007 -0.00038 3.14146 -0.00145 3.14023 3.14085 -0.00065 1.04180 -3.14021 -1.03919 -2.10048 0.00070 2.10172 0.00005 -3.14122 3.14123 -0.00003 -3.14139 -0.00001 -0.00004 3.14133 3.13946 0.00277 -0.00221 -3.13891 3.14156 -0.00036 0.00018 3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000482 0.000094 0.006273 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.030652e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 16 15 15 15 14 8 14 19 13 22 23 8 9 10 11 12 15 16 17 13 18 14 20 16 21 1.4243 1.4086 1.4243 1.2704 1.3977 1.4167 1.025 1.3878 1.0159 1.016 1.4393 1.4511 1.4279 1.4128 1.3825 1.5089 1.3943 1.0931 1.4168 1.0968 1.4632 1.0911 1.4351 1.0956 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 8 8 14 13 13 22 8 8 9 5 5 7 7 7 12 7 7 16 8 8 13 9 9 14 6 6 11 4 4 5 1 1 1 2 2 3 10 10 13 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 15 15 15 16 16 16 14 19 19 22 23 23 9 10 10 7 11 11 12 15 15 16 17 17 13 18 18 14 20 20 11 16 16 5 12 12 2 3 9 3 9 9 13 21 21 126.1093 119.3138 114.577 120.7052 121.2111 118.0833 117.2554 117.4628 125.2818 118.5489 120.1857 121.2654 122.2051 119.5017 118.2931 121.5493 119.6738 118.7769 120.1363 119.7527 120.1111 121.6161 122.0585 116.3254 121.0391 119.934 119.0269 120.4543 125.28 114.2651 106.0141 105.5549 112.6334 106.0134 113.3592 112.6344 120.5593 120.038 119.4027 -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 = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 19 19 8 8 19 19 22 22 23 23 9 9 10 10 8 8 10 10 8 8 9 9 5 5 7 7 7 7 15 15 7 7 7 12 12 12 7 7 17 17 8 8 18 18 9 9 20 20 6 6 11 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 8 8 14 14 14 14 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16 7 11 7 11 4 12 4 12 11 16 11 16 5 11 5 11 12 15 12 15 16 17 16 17 13 18 13 18 14 20 14 20 1 2 3 1 2 3 13 21 13 21 6 16 6 16 4 5 4 5 10 21 10 -0.045 -180.0486 179.9622 -0.0414 -180.1875 0.0801 -0.1945 180.0732 -180.0955 -0.1157 0.1155 180.0953 -0.0048 -180.0011 -179.9778 0.0259 0.0117 180.0033 -180.0176 -0.026 -0.0343 179.9796 179.9951 0.009 180.0063 -0.0064 0.0025 179.9898 0.0276 179.9868 180.0359 -0.0049 59.6822 -179.9431 -59.5686 -120.3259 0.0489 120.4234 0.0143 -179.958 180.0005 0.0282 -180.0433 -0.0233 -0.0305 179.9895 180.2134 -0.0693 0.2519 -180.0307 180.035 0.0074 0.0152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 0 0 0 0 0 221.1150095999999 AuxInfo=1/0/N:16,10,11,12,13,7,9,8,14,15,1,2,3,6,5,4/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:23FFFO1NNC3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s5s7;s7;s7;s8;s9;s6s11;s4s5s12;s1s2s3s9;s10s13;s10;s11;s5;s12;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.105227 0.000000 2.124022 2.105324 0.000000 5.759865 5.017847 5.758973 0.000000 5.026062 5.050121 5.027349 2.263536 0.000000 6.677851 7.896908 6.668598 7.102788 4.840406 0.000000 3.049543 3.745309 3.051797 4.104113 2.445239 4.231085 0.000000 4.388064 4.894502 4.390584 3.561681 1.402042 3.698345 1.429547 0.000000 2.409126 2.431304 2.409358 3.605620 2.798121 5.672387 1.442962 2.463203 0.000000 3.091109 4.347616 3.093387 5.522649 3.719760 3.687001 1.422325 2.432315 2.540073 0.000000 5.401275 6.183035 5.406438 4.681768 2.419389 2.421413 2.480350 1.409180 3.772811 2.819749 0.000000 3.433782 2.759964 3.432772 2.404382 2.446414 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7.048996 2.648638 4.729121 3.705918 5.953339 8.276662 2.445917 0.000000 7.476157 8.645359 7.474813 7.291303 5.014926 1.016036 4.872436 4.070214 6.290313 4.552467 2.667184 6.915966 2.102259 6.404915 7.356638 3.373756 5.492998 2.486009 4.906117 8.007103 3.691200 1.742511 0.000000 0.6994445 0.4188879 0.2759719 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5531 LenP2D= 19022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.56D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -868.260716621245 -868.345629649637 -0.084913028393 -868.394029473525 -0.048399823887 -868.030007532137 0.364021941388 -868.532040922501 -0.502033390364 -868.555260238662 -0.023219316161 -868.557491783154 -0.002231544491 -868.557644847091 -0.000153063937 -868.557655268925 -0.000010421834 -868.557658932453 -0.000003663528 -868.557812460801 -0.000153528348 -868.557812675977 -0.000000215177 -868.557812601936 0.000000074041 -868.557812825447 -0.000000223511 -868.557812846636 -0.000000021189 -868.557812847734 -0.000000001097 -868.557812847800 -0.000000000066 -868.557812847811 -0.000000000011 -868.557812848 18 8.656700636786e+02 -4.237236021829e+03 1.404581375997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.10289843e+00 -5.47498262e-01 -6.19824127e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.024780766 -0.036143169 -0.060319544 0.061903584 0.034045511 -0.002984379 -0.021349012 -0.031470777 0.064159979 0.038269878 0.070754587 -0.003572943 0.005352703 -0.023068196 0.000748277 0.004295674 -0.000007909 -0.002871708 -0.000551475 -0.003144881 0.000304019 -0.002455604 0.015266374 -0.000991374 -0.001963697 -0.019179070 0.000839017 0.013799233 -0.005997791 -0.000561161 0.007320397 -0.003798695 -0.000016233 0.013230662 0.022870395 -0.001172493 -0.009891077 -0.006312066 0.002811794 -0.042324952 -0.049063611 0.002835995 -0.018991854 0.034376396 -0.000803228 -0.010994982 0.003314360 0.000196845 0.001932984 0.000014951 -0.000086460 -0.004007946 0.006454765 0.000013084 0.003974765 0.000542720 -0.000159773 -0.000421853 -0.003965613 0.000115230 -0.003074337 -0.004657183 0.000371396 -0.003550260 -0.011230197 0.000911431 -0.005722063 0.010399098 0.000232230 0.070754587 0.021278933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.581865070646 -868.581922805469 -0.000057734823 -868.581922412721 0.000000392748 -868.581923489375 -0.000001076655 -868.581923735739 -0.000000246364 -868.581923781883 -0.000000046144 -868.581923783637 -0.000000001754 -868.581923783836 -0.000000000199 -868.581923783832 0.000000000005 -868.581923783825 0.000000000007 -868.581923784 10 8.646656294776e+02 -4.210001111549e+03 1.391650327590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.312060 -24.306858 -24.306820 -18.739245 -14.060480 -14.039515 -10.159959 -10.014054 -9.984509 -9.984368 -9.966131 -9.943136 -9.933262 -9.931403 -9.926200 -9.924803 -1.193858 -1.119125 -1.112904 -0.956407 -0.888062 -0.871390 -0.797669 -0.770923 -0.702429 -0.690045 -0.672968 -0.602770 -0.595145 -0.591249 -0.532362 -0.525944 -0.520265 -0.518463 -0.504682 -0.496783 -0.460342 -0.450815 -0.417519 -0.409748 -0.408461 -0.404856 -0.394756 -0.387852 -0.371680 -0.366581 -0.363990 -0.361861 -0.353576 -0.349143 -0.348781 -0.329711 -0.319203 -0.303152 -0.260547 -0.217152 -0.213592 -0.197455 -0.105072 -0.054176 -0.041086 0.022970 0.024377 0.032634 0.040063 0.050761 0.062069 0.077086 0.084781 0.121530 0.125814 0.132396 0.145455 0.154848 0.157092 0.172059 0.180756 0.197902 0.206732 0.221542 0.235191 0.239477 0.251072 0.264387 0.270052 0.281410 0.282367 0.295498 0.304706 0.317889 0.318729 0.337426 0.337564 0.346310 0.358158 0.361028 0.367126 0.381237 0.388386 0.399080 0.399389 0.412023 0.420069 0.423635 0.436291 0.444802 0.466033 0.476710 0.499130 0.521380 0.528514 0.532446 0.562445 0.590924 0.604286 0.631379 0.643693 0.647641 0.703317 0.717589 0.727086 0.747232 0.758721 0.766848 0.778385 0.781742 0.807171 0.847640 0.866764 0.879415 0.882133 0.883826 0.931538 0.944597 0.957078 0.964579 0.976360 0.989015 1.011079 1.023289 1.043414 1.084228 1.101056 1.108901 1.126830 1.152512 1.163474 1.189363 1.256972 1.299225 1.347466 1.390928 1.423894 1.444465 1.707984 1.768385 1.888819 2.190225 22.202207 22.403811 22.453307 22.509374 22.560807 22.579037 22.661461 22.695954 22.721203 22.764718 31.459981 31.481044 41.567583 52.893803 52.948628 53.059238 37.166358 37.166772 37.167019 29.117615 22.043905 22.046732 15.964576 15.957099 15.954873 15.957630 15.953039 15.952874 15.952851 15.954150 15.953670 15.954480 3.295893 3.870116 3.882519 2.355592 2.088544 1.905804 1.710658 1.671350 1.717004 1.762119 2.152934 1.692650 1.650257 2.176579 1.794676 2.136851 2.713191 1.543611 1.787633 1.568008 1.713639 1.597282 1.466775 1.220628 1.546782 1.940356 3.058987 2.495177 2.456078 2.949183 1.374615 3.266491 2.148231 1.861691 3.498851 1.937591 1.495467 1.484402 1.419727 1.644496 2.410331 1.606406 1.839766 1.571265 1.778943 3.107312 2.327488 1.548949 3.913276 1.356902 2.466118 1.298843 1.420296 1.686218 2.360834 1.637999 1.676310 1.785765 1.584366 1.381915 1.669905 1.536722 1.581987 2.085355 1.416233 1.304969 1.475970 1.382502 1.451823 1.342998 1.470581 1.560480 1.978798 1.437796 2.200120 1.547467 2.316694 1.999410 1.679895 2.402950 2.198741 1.941021 1.492809 2.272742 1.545386 2.473585 1.641523 2.113111 1.970617 1.692354 2.364872 2.485248 1.798566 2.582309 1.686743 2.901121 2.528103 2.663952 2.911971 2.022770 2.895187 2.795617 2.196033 2.486996 2.376386 2.768089 2.520232 2.753204 2.898080 3.283073 2.883929 2.600487 2.714628 2.827488 3.336032 3.064143 2.900709 2.921396 3.478300 2.904153 2.970344 2.993510 2.959168 3.000724 3.149528 3.433603 2.742477 2.867850 2.974916 3.041736 2.967228 3.164743 3.172686 2.900335 2.960434 3.307259 3.740417 3.181939 5.213113 6.299469 6.420927 6.463540 57.409641 57.394138 57.407948 57.400992 57.399970 57.406217 57.402919 57.400228 57.395001 57.381738 80.071043 80.073462 105.842846 135.442974 135.434527 135.432249 8.646656294776D+02 PT934.500S 2017-10-21T14:51:11.000+02:00 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 F F F O N N C C C C C C C C C C H H H H H H H -0.137436 -0.130315 -0.137139 -0.215839 -0.466351 -0.676223 0.235550 0.358213 0.240925 -0.322171 -0.628812 -0.454014 0.559867 0.075412 0.239340 -0.489566 0.254006 0.235120 0.328010 0.276565 0.233260 0.312765 0.308832 0.00000 -14.03951 -10.15996 -10.01405 -9.98451 -9.98437 -9.96613 -9.94314 -9.93326 -9.93140 -9.92620 -9.92480 -1.19386 -1.11912 -1.11290 -0.95641 -0.88806 -0.87139 -0.79767 -0.77092 -0.70243 -0.69004 -0.67297 -0.60277 -0.59515 -0.59125 -0.53236 -0.52594 -0.52027 -0.51846 -0.50468 -0.49678 -0.46034 -0.45081 -0.41752 -0.40975 -0.40846 -0.40486 -0.39476 -0.38785 -0.37168 -0.36658 -0.36399 -0.36186 -0.35358 -0.34914 -0.34878 -0.32971 -0.31920 -0.30315 -0.26055 -0.21715 -0.21359 -0.19746 -0.10507 -0.05418 -0.04109 0.02297 0.02438 0.03263 0.04006 0.05076 0.06207 0.07709 0.08478 0.12153 0.12581 0.13240 0.14545 0.15485 0.15709 0.17206 0.18076 0.19790 0.20673 0.22154 0.23519 0.23948 0.25107 0.26439 0.27005 0.28141 0.28237 0.29550 0.30471 0.31789 0.31873 0.33743 0.33756 0.34631 0.35816 0.36103 0.36713 0.38124 0.38839 0.39908 0.39939 0.41202 0.42007 0.42364 0.43629 0.44480 0.46603 0.47671 0.49913 0.52138 0.52851 0.53245 0.56245 0.59092 0.60429 0.63138 0.64369 0.64764 0.70332 0.71759 0.72709 0.74723 0.75872 0.76685 0.77838 0.78174 0.80717 0.84764 0.86676 0.87942 0.88213 0.88383 0.93154 0.94460 0.95708 0.96458 0.97636 0.98902 1.01108 1.02329 1.04341 1.08423 1.10106 1.10890 1.12683 1.15251 1.16347 1.18936 1.25697 1.29922 1.34747 1.39093 1.42389 1.44447 1.70798 1.76838 1.88882 2.19022 22.20221 22.40381 22.45331 22.50937 22.56081 22.57904 22.66146 22.69595 22.72120 22.76472 31.45998 31.48104 41.56758 52.89380 52.94863 53.05924 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 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1.15917 0.83106 0.82793 0.75772 0.98679 0.98475 1.14398 0.15550 0.13133 0.45932 1.15903 0.83140 0.81226 0.75944 0.95253 0.98802 1.21521 0.18712 0.23186 0.55442 1.17421 0.81388 0.74270 0.46742 0.88853 0.91178 0.84672 -0.16652 -0.14797 0.22946 1.17437 0.81387 0.76430 0.32887 0.93738 0.84758 0.78918 -0.13903 -0.05370 0.18394 1.17432 0.81391 0.75845 0.37849 0.90901 0.90194 0.80616 -0.14032 -0.11200 0.24041 1.17437 0.81398 0.75283 0.57422 0.93527 0.93547 0.74456 0.06492 0.10447 0.22537 1.17419 0.81417 0.73210 0.56661 0.89812 0.90917 0.86414 0.19961 0.16661 0.28664 1.17433 0.81400 0.74926 0.61098 0.96388 0.89609 0.76726 0.20885 0.00322 0.23384 1.17445 0.81407 0.77173 0.31570 0.83446 0.95370 0.76319 -0.08059 -0.29947 0.17505 1.17450 0.81407 0.78940 0.22300 0.83418 0.90458 0.76342 0.17849 0.08540 0.17234 1.17489 0.81364 0.81040 0.39609 0.76453 0.82765 0.68717 0.09620 0.10818 0.07614 1.17430 0.81412 0.74203 0.56100 0.91795 0.90756 0.81396 0.18025 0.10557 0.26907 0.51401 0.22774 0.51307 0.25916 0.48850 0.18042 0.50587 0.21358 0.51383 0.25818 0.49353 0.18712 0.49405 0.19047 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 F F F O N N C C C C C C C C C C H H H H H H H -0.163804 -0.151868 -0.163763 -0.253984 -0.437549 -0.691298 0.239792 0.353238 0.269627 -0.325442 -0.611355 -0.421716 0.577723 0.060622 0.245127 -0.485815 0.258253 0.227770 0.331082 0.280553 0.227982 0.319347 0.315480 0.00000 -3.30722786e+00 -6.42490797e-01 9.78711655e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4061 -1.6330 0.2488 8.5669 -68.5795 -100.3509 -95.9954 -3.4160 -0.3334 0.2826 19.7291 -12.0423 -7.6868 -3.4160 -0.3334 0.2826 -138.1331 -69.7185 2.5024 -66.0064 -10.0831 5.0450 16.2227 3.8274 5.8301 3.4376 -1971.5113 -1811.4627 -173.1483 62.2039 8.9582 -148.2029 37.6245 31.5626 28.2427 -682.2519 -527.0465 -308.2355 4.3536 14.4423 -6.6320 0 -868.5819238 6.178E-9 2.037E-4 14.6681269,-8.9531693,-5.7149576,-2.5397027,-0.2478802,0.21008 C01 [X(C10H7F3N2O1)] -3.3072279 -0.6424908 0.0978712 @ -0.000040665 0.000115023 0.000162522 -0.000220215 -0.000008775 0.000005761 -0.000066622 0.000112673 -0.000159109 -0.000084328 -0.000279637 0.000255892 -0.000282697 -0.000200664 0.000168567 0.000045476 -0.000020263 -0.000058118 0.000047358 0.000111277 -0.000021604 0.000173750 0.000017037 0.000035666 -0.000278438 0.000385319 0.000003941 0.000109970 0.000003220 -0.000005021 -0.000039321 -0.000080925 0.000023635 -0.000220392 -0.000370332 0.000227910 0.000096446 0.000073958 -0.000001098 0.000371980 0.000702201 -0.000650079 0.000616945 -0.000586750 -0.000043709 -0.000030640 -0.000026556 0.000012035 0.000065245 -0.000039925 0.000006164 -0.000036323 0.000077470 0.000001736 -0.000045422 0.000005579 -0.000010392 0.000048156 0.000089956 0.000002668 -0.000020330 -0.000050609 -0.000003155 -0.000087289 -0.000162865 0.000033231 -0.000122645 0.000133588 0.000012558 221.1150095999999 AuxInfo=1/0/N:16,10,11,12,13,7,9,8,14,15,1,2,3,6,5,4/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:23FFFO1NNC3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s5s7;s7;s7;s8;s9;s6s11;s4s5s12;s1s2s3s9;s10s13;s10;s11;s5;s12;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000194069 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H7F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.1150095999999 0 1 AuxInfo=1/0/N:16,10,11,12,13,7,9,8,14,15,1,2,3,6,5,4/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:23FFFO1NNC3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s5s7;s7;s7;s8;s9;s6s11;s4s5s12;s1s2s3s9;s10s13;s10;s11;s5;s12;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2756.inp" -scrdir="/scratch/" chk=000194069-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000700 0.000210 0.008958 0.002458 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.145160e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.1032646006 174 412 174 58 58 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 23 23 23 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 0 221.1150095999999 AuxInfo=1/0/N:16,10,11,12,13,7,9,8,14,15,1,2,3,6,5,4/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:23FFFO1NNC3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s5s7;s7;s7;s8;s9;s6s11;s4s5s12;s1s2s3s9;s10s13;s10;s11;s5;s12;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262671 0.000000 2.268312 2.262614 0.000000 5.833031 4.976021 5.834972 0.000000 5.011322 4.997554 5.011346 2.333554 0.000000 6.685128 7.975810 6.683222 7.207831 4.877545 0.000000 3.054352 3.777955 3.053410 4.191876 2.438893 4.258733 0.000000 4.393795 4.904945 4.393207 3.642402 1.397724 3.726568 1.439329 0.000000 2.441257 2.438509 2.441225 3.666033 2.772550 5.707465 1.451091 2.467856 0.000000 3.089182 4.419406 3.087710 5.616620 3.724765 3.717693 1.427936 2.450783 2.557011 0.000000 5.398879 6.207015 5.397929 4.766646 2.436266 2.441460 2.485641 1.412794 3.779842 2.831722 0.000000 3.490395 2.723736 3.491036 2.429465 2.419106 6.498398 2.480965 2.849148 1.382470 3.811862 4.261475 0.000000 5.408206 6.601739 5.406695 6.053442 3.730029 1.387751 2.871125 2.452172 4.319736 2.457279 1.416789 5.142779 0.000000 4.750694 4.183479 4.750826 1.270393 1.416728 6.196232 2.922962 2.508928 2.484600 4.349175 3.776002 1.463249 4.959729 0.000000 1.424326 1.408558 1.424268 4.912416 4.281341 6.637913 2.557158 3.855393 1.508928 3.022541 5.041321 2.483061 5.281091 3.851760 0.000000 4.382295 5.811373 4.380594 6.395405 4.220290 2.443981 2.463005 2.822640 3.821456 1.394264 2.457648 4.943012 1.435122 5.175299 4.416679 0.000000 2.518611 4.079470 2.517000 6.279027 4.617536 4.588153 2.186200 3.448367 2.817053 1.093139 3.924738 4.190808 3.440445 5.014614 2.691521 2.146242 0.000000 6.405116 7.081361 6.404300 4.853312 2.672146 2.693309 3.474959 2.176417 4.643987 3.928478 1.096768 4.881624 2.183872 4.088848 5.999757 3.456800 5.021506 0.000000 6.010440 5.983270 6.010721 2.492283 1.025015 4.979260 3.369291 2.099322 3.797085 4.545585 2.630384 3.333218 4.039904 2.065365 5.305636 4.812541 5.509116 2.423980 0.000000 3.743426 2.350826 3.744456 2.681535 3.398300 7.580422 3.480487 3.939777 2.168675 4.720409 5.351679 1.091139 6.217506 2.178938 2.707139 5.934817 4.929449 5.946059 4.220141 0.000000 4.848076 6.472237 4.845959 7.478718 5.315842 2.676997 3.453048 3.918181 4.714663 2.161817 3.447943 5.923335 2.191709 6.248342 5.064050 1.095552 2.468927 4.360843 5.892534 6.870113 0.000000 6.972036 8.430774 6.970371 8.113044 5.779953 1.015948 4.847621 4.545851 6.291147 4.035270 3.363247 7.213909 2.097102 7.049225 7.048996 2.648638 4.729121 3.705918 5.953339 8.276663 2.445917 0.000000 7.476157 8.645359 7.474813 7.291303 5.014926 1.016036 4.872436 4.070214 6.290314 4.552467 2.667184 6.915965 2.102259 6.404916 7.356638 3.373756 5.492998 2.486009 4.906117 8.007104 3.691200 1.742511 0.000000 C10H7F3N2O 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 0 221.1150095999999 AuxInfo=1/0/N:16,10,11,12,13,7,9,8,14,15,1,2,3,6,5,4/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:23FFFO1NNC3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s5s7;s7;s7;s8;s9;s6s11;s4s5s12;s1s2s3s9;s10s13;s10;s11;s5;s12;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6994445 0.4188879 0.2759719 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= 6105 NPrTT= 32235 LenC2= 5531 LenP2D= 19022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.56D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -868.274035511287 -868.236565377264 0.037470134023 -868.144184069814 0.092381307450 -868.148074474013 -0.003890404199 -868.553407108479 -0.405332634466 -868.567641999529 -0.014234891050 -868.580183371538 -0.012541372009 -868.581694700358 -0.001511328820 -868.581784216910 -0.000089516552 -868.581845823004 -0.000061606093 -868.581850875921 -0.000005052917 -868.581852990668 -0.000002114747 -868.581933095727 -0.000080105060 -868.581932921969 0.000000173758 -868.581933281731 -0.000000359762 -868.581933419688 -0.000000137957 -868.581933462634 -0.000000042946 -868.581933463613 -0.000000000979 -868.581933463777 -0.000000000164 -868.581933463821 -0.000000000044 -868.581933463813 0.000000000008 -868.581933464 21 8.646656147433e+02 -4.210001074057e+03 1.391650261249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594561. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.34D-15 1.39D-09 XBig12= 7.98D+02 2.34D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.34D-15 1.39D-09 XBig12= 1.25D+02 1.74D+00. 69 vectors produced by pass 2 Test12= 9.34D-15 1.39D-09 XBig12= 6.90D-01 1.03D-01. 69 vectors produced by pass 3 Test12= 9.34D-15 1.39D-09 XBig12= 3.91D-04 2.48D-03. 62 vectors produced by pass 4 Test12= 9.34D-15 1.39D-09 XBig12= 8.09D-08 3.19D-05. 17 vectors produced by pass 5 Test12= 9.34D-15 1.39D-09 XBig12= 1.36D-11 3.90D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.39D-09 XBig12= 3.42D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 358 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.794 -39.007 161.929 -0.005 -0.004 57.269 452.690 -149.233 394.806 -0.045 0.040 90.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1077.100S 2017-10-21T14:55:45.000+02:00 -24.31206 -24.30685 -24.30681 -18.73924 -14.06049 -14.03952 -10.15996 -10.01406 -9.98451 -9.98437 -9.96615 -9.94314 -9.93327 -9.93140 -9.92620 -9.92480 -1.19386 -1.11912 -1.11290 -0.95641 -0.88806 -0.87139 -0.79767 -0.77092 -0.70243 -0.69005 -0.67297 -0.60277 -0.59515 -0.59125 -0.53236 -0.52595 -0.52026 -0.51846 -0.50468 -0.49678 -0.46035 -0.45082 -0.41752 -0.40975 -0.40846 -0.40485 -0.39475 -0.38785 -0.37168 -0.36658 -0.36399 -0.36186 -0.35358 -0.34914 -0.34878 -0.32971 -0.31921 -0.30316 -0.26055 -0.21715 -0.21359 -0.19746 -0.10508 -0.05418 -0.04109 0.02297 0.02437 0.03264 0.04007 0.05076 0.06207 0.07709 0.08478 0.12152 0.12581 0.13240 0.14545 0.15485 0.15709 0.17203 0.18075 0.19789 0.20673 0.22154 0.23517 0.23944 0.25105 0.26437 0.27004 0.28138 0.28237 0.29550 0.30470 0.31788 0.31872 0.33742 0.33758 0.34630 0.35816 0.36102 0.36712 0.38123 0.38836 0.39910 0.39937 0.41203 0.42008 0.42365 0.43630 0.44480 0.46604 0.47669 0.49912 0.52138 0.52850 0.53245 0.56245 0.59093 0.60429 0.63136 0.64370 0.64764 0.70330 0.71759 0.72708 0.74723 0.75872 0.76684 0.77839 0.78174 0.80717 0.84764 0.86675 0.87942 0.88214 0.88383 0.93154 0.94459 0.95708 0.96457 0.97631 0.98900 1.01106 1.02328 1.04339 1.08423 1.10105 1.10885 1.12679 1.15250 1.16346 1.18934 1.25695 1.29924 1.34745 1.39093 1.42388 1.44445 1.70797 1.76839 1.88882 2.19023 22.20220 22.40381 22.45330 22.50937 22.56081 22.57903 22.66146 22.69595 22.72120 22.76471 31.45998 31.48104 41.56758 52.89381 52.94863 53.05924 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 F F F O N N C C C C C C C C C C H H H H H H H -0.163803 -0.151859 -0.163777 -0.253971 -0.437452 -0.691273 0.239652 0.352961 0.269749 -0.325065 -0.611367 -0.421870 0.577709 0.060562 0.245127 -0.485794 0.258198 0.227759 0.331080 0.280614 0.227993 0.319350 0.315479 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 F F O N N C C C C C C C C C C -0.163803 -0.151859 -0.163777 -0.253971 -0.106372 -0.056445 0.239652 0.352961 0.269749 -0.066867 -0.383608 -0.141256 0.577709 0.060562 0.245127 -0.257801 0.00000 3.27263308e+00 -8.06279646e-01 -5.42452408e-05 1.99794398e+02 -3.90071270e+01 1.61929316e+02 -4.61114495e-03 -4.13215827e-03 5.72686248e+01 -2.7696 -0.0006 0.0003 0.0009 5.8955 8.6655 53.5744 78.3702 104.0154 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 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 53.5458 78.3684 104.0149 141.1532 145.8581 241.9987 250.8766 259.8776 285.1731 310.2277 314.2459 389.2109 405.2247 429.1694 430.3537 445.2010 463.6439 468.2210 483.4152 561.7356 614.7566 615.6115 644.4659 652.4421 670.2512 723.8233 746.4680 747.0242 793.1824 811.1296 849.0689 860.5989 878.6410 937.1409 945.8835 976.3171 982.7359 1035.5639 1052.6414 1131.1076 1185.3786 1219.3215 1230.6052 1268.5313 1297.0094 1343.2072 1373.4527 1407.4160 1428.2663 1475.7675 1531.7455 1551.6602 1587.5423 1643.5890 1646.2408 1655.5191 3126.1824 3140.2401 3178.7485 3204.7795 3512.7978 3563.3156 3702.4366 14.8740 5.5116 6.4154 9.3076 6.0835 7.7743 5.3164 4.9600 8.7022 9.6754 6.1821 4.4951 1.0330 1.6040 9.6842 2.5054 4.5403 12.2172 4.9764 6.7020 12.0109 4.5510 2.3826 2.7843 8.1531 5.6834 2.4485 2.0576 6.2440 1.6038 1.9875 7.2517 1.5041 5.2832 1.4750 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