Gaussian 09 GINC-KIMIK2066 CBGUSER 000019344 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 207.1116095999999 0 1 AuxInfo=1/0/N:14,11,10,15,13,8,7,9,12,1,2,3,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,13.1,14.2/rA:19FFFNN2N1C3C3C3C3C3CC3C3C2HHHH/rB:;;;;;s4;s5s7;s4s5;s7;s8;s1s2s3s9;s10;s11s13;s6s13;s4;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18665.inp" -scrdir="/scratch/" chk=000019344.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 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 1 1 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 13 13 14 12 12 12 7 9 16 8 9 15 8 10 11 12 13 17 14 18 14 15 19 1.366 1.3658 1.3647 1.3713 1.3672 1.0115 1.376 1.3142 1.1606 1.392 1.3954 1.4051 1.4746 1.3987 1.0852 1.4005 1.0853 1.3967 1.4303 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 4 4 8 5 5 7 4 4 5 7 7 13 8 8 14 1 1 1 2 2 3 10 10 14 11 11 13 4 4 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 16 16 9 8 10 10 7 11 11 5 12 12 13 17 17 14 18 18 2 3 9 3 9 9 14 15 15 13 19 19 107.7765 125.9682 126.2553 105.0462 104.3946 132.2853 123.32 110.8263 130.0048 119.169 111.9564 121.3149 126.7286 116.7457 121.1087 122.1456 118.5018 121.0398 120.4584 105.4754 105.9877 113.2624 105.9736 113.3316 112.1692 121.2534 119.2511 119.4955 121.0101 118.5269 120.463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 6 6 15 15 13 13 19 19 -1 -2 179.9957 estimate D2E/DX2|estimate D2E/DX2 180.0103 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 9 9 16 16 7 7 16 16 9 9 8 8 4 4 10 10 4 4 8 8 5 5 7 7 4 4 4 5 5 5 7 7 17 17 8 8 18 18 10 10 15 15 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 7 7 9 9 9 9 8 8 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 10 8 10 5 12 5 12 7 11 4 12 5 11 5 11 13 17 13 17 14 18 14 18 1 2 3 1 2 3 14 15 14 15 13 19 13 19 11 19 11 19 0.0015 -179.9897 179.9797 -0.0115 -0.0036 179.9429 -179.9817 -0.0352 -0.003 179.9995 0.0041 -179.9389 0.0009 179.9987 179.9931 -0.0091 179.9939 -0.0058 0.0041 -179.9956 -179.9985 0.0075 0.0042 -179.9899 -179.9355 -59.8216 60.1371 0.0026 120.1165 -119.9248 0.0056 -179.9814 -179.9946 0.0183 0.0053 179.9967 179.9993 -0.0092 -0.0104 179.9983 179.9766 -0.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 4851 NPrTT= 25978 LenC2= 4325 LenP2D= 15170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.18D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01102 0.01689 0.01711 0.02050 0.02072 0.02078 0.02098 0.02104 0.02117 0.02118 0.02127 0.02132 0.02140 0.02384 0.07551 0.09812 0.10619 0.14960 0.15953 0.16003 0.16019 0.22191 0.22530 0.23506 0.24051 0.24741 0.24971 0.25022 0.25141 0.25672 0.29057 0.34179 0.34991 0.35376 0.35415 0.39114 0.39756 0.41281 0.41638 0.43076 0.45209 0.45696 0.45740 0.46110 0.47125 0.48796 0.50606 0.51898 0.52173 0.62180 1.22042 RFO step: Lambda=-1.91027809D-06. 1 2 0.00037574 0.00000028 0.00000034 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.62598 2.69574 2.69587 2.64315 2.64313 1.92715 2.66308 2.53109 2.26017 2.72251 2.65571 2.67277 2.82454 2.67939 2.06607 2.65069 2.06548 2.71531 2.72079 2.06679 1.86193 2.21991 2.20134 1.82010 1.83035 2.31315 2.13969 1.92800 2.25795 2.09724 1.98439 2.10406 2.19473 2.03100 2.14827 2.10391 2.05896 2.10101 2.12321 1.88254 1.88234 1.97946 1.83365 1.93936 1.93942 2.12312 2.08371 2.07636 2.11638 2.09918 2.06763 3.13836 3.14173 0.00004 -3.14151 -3.14155 0.00008 -0.00013 3.14149 3.14146 -0.00011 -0.00012 3.14149 0.00015 -3.14146 0.00005 -3.14157 -3.14158 -0.00001 3.14158 -0.00001 0.00003 -3.14156 3.14155 -0.00004 -0.00002 3.14157 3.14135 -1.01768 1.01740 -0.00022 2.12394 -2.12416 -0.00002 3.14156 3.14157 -0.00003 0.00002 -3.14158 -3.14157 0.00002 0.00000 -3.14159 -3.14159 0.00001 -0.00059 0.00026 0.00024 0.00001 0.00015 0.00006 -0.00012 0.00029 -0.00016 0.00016 0.00032 0.00019 0.00030 -0.00001 0.00006 0.00016 0.00003 0.00020 0.00018 0.00002 -0.00003 -0.00002 0.00005 0.00002 0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00010 -0.00005 0.00000 -0.00008 0.00008 -0.00005 0.00004 0.00001 0.00009 0.00012 0.00009 0.00006 -0.00016 -0.00019 0.00000 -0.00007 0.00007 0.00006 -0.00017 0.00011 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00007 0.00001 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 0.00019 0.00017 -0.00011 -0.00019 -0.00003 -0.00006 -0.00006 -0.00014 -0.00022 -0.00005 -0.00004 -0.00037 -0.00005 -0.00004 -0.00003 -0.00003 -0.00007 -0.00005 -0.00003 0.00000 0.00009 -0.00009 0.00003 0.00007 0.00002 -0.00009 -0.00006 -0.00004 0.00011 -0.00004 0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00003 -0.00004 0.00006 0.00009 0.00010 0.00014 0.00001 -0.00015 -0.00018 0.00002 0.00002 -0.00004 -0.00006 0.00005 0.00001 -0.00073 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00012 -0.00008 -0.00001 0.00009 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00131 0.00066 0.00062 -0.00001 0.00032 0.00012 -0.00016 0.00046 -0.00007 0.00030 0.00064 0.00038 0.00079 -0.00004 0.00017 0.00029 0.00009 0.00040 0.00038 0.00006 -0.00005 -0.00014 0.00019 0.00002 0.00009 -0.00009 0.00000 0.00002 -0.00007 0.00005 -0.00009 0.00034 -0.00025 -0.00004 -0.00036 0.00040 -0.00020 0.00015 0.00005 0.00035 0.00051 0.00083 -0.00045 -0.00063 -0.00066 -0.00003 -0.00014 0.00017 0.00021 -0.00082 0.00061 -0.00007 -0.00050 -0.00013 -0.00017 0.00003 0.00000 0.00032 0.00017 0.00016 0.00001 0.00026 0.00020 -0.00036 -0.00020 -0.00008 -0.00002 -0.00005 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00009 0.00006 0.00002 -0.00001 0.00013 0.00071 -0.00065 -0.00004 0.00054 -0.00082 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00173 0.00086 0.00079 -0.00013 0.00013 0.00009 -0.00022 0.00040 -0.00021 0.00008 0.00059 0.00035 0.00042 -0.00010 0.00013 0.00025 0.00006 0.00033 0.00033 0.00002 -0.00005 -0.00005 0.00009 0.00005 0.00016 -0.00007 -0.00008 -0.00004 -0.00012 0.00016 -0.00012 0.00035 -0.00022 0.00001 -0.00038 0.00037 -0.00023 0.00012 0.00011 0.00044 0.00061 0.00097 -0.00044 -0.00078 -0.00084 -0.00001 -0.00012 0.00013 0.00015 -0.00077 0.00062 -0.00080 -0.00049 -0.00013 -0.00016 0.00002 -0.00002 0.00032 0.00014 0.00017 0.00000 0.00026 0.00019 -0.00035 -0.00017 -0.00008 -0.00002 -0.00005 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00009 0.00006 0.00002 -0.00001 0.00014 0.00083 -0.00073 -0.00006 0.00063 -0.00093 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 2.62425 2.69660 2.69666 2.64302 2.64326 1.92724 2.66285 2.53149 2.25996 2.72259 2.65630 2.67312 2.82495 2.67930 2.06620 2.65094 2.06554 2.71564 2.72112 2.06681 1.86188 2.21987 2.20143 1.82016 1.83051 2.31307 2.13960 1.92796 2.25783 2.09740 1.98427 2.10441 2.19450 2.03100 2.14790 2.10429 2.05873 2.10113 2.12333 1.88297 1.88295 1.98043 1.83321 1.93858 1.93858 2.12311 2.08358 2.07649 2.11653 2.09841 2.06825 3.13756 3.14123 -0.00008 3.14151 -3.14153 0.00007 0.00019 -3.14156 -3.14155 -0.00011 0.00014 -3.14150 -0.00020 3.14156 -0.00003 -3.14159 3.14156 0.00000 3.14159 0.00000 0.00000 -3.14158 -3.14154 0.00002 0.00000 3.14156 3.14149 -1.01685 1.01667 -0.00028 2.12457 -2.12509 -0.00001 3.14159 3.14157 -0.00001 -0.00001 3.14158 -3.14157 0.00001 0.00002 -3.14157 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000595 0.000112 0.001279 0.000376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.644044e-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 1 2 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 13 13 14 12 12 12 7 9 16 8 9 15 8 10 11 12 13 17 14 18 14 15 19 1.3896 1.4265 1.4266 1.3987 1.3987 1.0198 1.4092 1.3394 1.196 1.4407 1.4053 1.4144 1.4947 1.4179 1.0933 1.4027 1.093 1.4369 1.4398 1.0937 -DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 7 7 9 8 4 4 8 5 5 7 4 4 5 7 7 13 8 8 14 1 1 1 2 2 3 10 10 14 11 11 13 4 4 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 16 16 9 8 10 10 7 11 11 5 12 12 13 17 17 14 18 18 2 3 9 3 9 9 14 15 15 13 19 19 106.6807 127.1917 126.1275 104.2842 104.8715 132.5335 122.595 110.4661 129.3711 120.1628 113.6974 120.5539 125.7487 116.3676 123.0871 120.5453 117.9697 120.3791 121.6512 107.8614 107.85 113.415 105.0603 111.117 111.1207 121.6455 119.3876 118.9668 121.2594 120.2743 118.4663 -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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 A32 6 15 13 19 -1 179.8146 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 9 9 16 16 7 7 16 16 9 9 8 8 4 4 10 10 4 4 8 8 5 5 7 7 4 4 4 5 5 5 7 7 17 17 8 8 18 18 10 10 15 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 7 7 9 9 9 9 8 8 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 10 8 10 5 12 5 12 7 11 4 12 5 11 5 11 13 17 13 17 14 18 14 18 1 2 3 1 2 3 14 15 14 15 13 19 13 19 11 19 11 0.0025 180.0046 -179.9973 0.0048 -0.0074 -180.0061 -180.0076 -0.0062 -0.0069 -180.0057 0.0088 180.0074 0.0027 -179.9984 180.0008 -0.0003 179.9991 -0.0007 0.0015 -179.9983 -180.0026 -0.0025 -0.0012 179.9988 179.986 -58.3088 58.2929 -0.0125 121.6927 -121.7056 -0.0013 179.9984 179.9985 -0.0018 0.0014 180.001 -179.9986 0.0009 -0.0002 -179.9997 -179.9998 -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 = 0.0001|-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 = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.1116095999999 AuxInfo=1/0/N:14,11,10,15,13,8,7,9,12,1,2,3,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,13.1,14.2/rA:19FFFNN2N1C3C3C3C3C3CC3C3C2HHHH/rB:;;;;;s4;s5s7;s4s5;s7;s8;s1s2s3s9;s10;s11s13;s6s13;s4;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.174203 0.000000 2.180655 2.180333 0.000000 3.646161 2.982642 2.963473 0.000000 2.807262 3.443271 3.426071 2.222540 0.000000 9.346872 8.869029 8.846772 6.024600 6.739678 0.000000 4.569925 4.206830 4.185578 1.371277 2.278838 4.810244 0.000000 4.139991 4.381754 4.361207 2.183396 1.375994 5.381614 1.392027 0.000000 2.373083 2.373900 2.357034 1.367154 1.314163 7.017249 2.212295 2.135237 0.000000 5.957772 5.417959 5.396397 2.530256 3.608758 3.494450 1.395355 2.453304 3.589931 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0.000000 4.200300 4.441558 4.441794 2.250844 1.409240 5.446745 1.440691 0.000000 2.411609 2.409440 2.409549 1.398686 1.339395 7.111760 2.244051 2.170568 0.000000 6.040174 5.451848 5.451982 2.566900 3.675621 3.554610 1.405342 2.496385 3.634034 0.000000 5.375997 5.797660 5.797969 3.595959 2.552475 4.911021 2.474617 1.414372 3.559765 2.908667 0.000000 1.389611 1.426525 1.426594 2.513144 2.523346 8.541339 3.668048 3.633898 1.494681 5.012429 4.985763 0.000000 6.879231 6.578074 6.578289 3.765474 4.203758 2.635809 2.399017 2.811725 4.564171 1.417872 2.474646 6.034827 0.000000 6.599904 6.721174 6.721462 4.161089 3.770809 3.559610 2.796133 2.414312 4.534841 2.492547 1.402684 6.022680 1.436880 0.000000 8.293746 7.857905 7.858106 5.017149 5.643015 1.196030 3.724638 4.251002 5.945722 2.467155 3.773140 7.392210 1.439782 2.478195 0.000000 4.148805 2.953822 2.953614 1.019804 3.262808 6.432360 2.172745 3.247930 2.162932 2.973580 4.549921 2.798409 4.330403 4.960948 5.419829 0.000000 6.630664 5.734852 5.734922 2.949976 4.542629 3.539206 2.201797 3.500716 4.235506 1.093319 4.001795 5.461582 2.186637 3.482121 2.698248 2.983294 0.000000 5.505750 6.271982 6.272338 4.431074 2.864812 5.734137 3.468623 2.181447 4.095846 4.001638 1.093008 5.388053 3.473979 2.184310 4.660936 5.428696 5.094797 0.000000 7.535120 7.763354 7.763672 5.253833 4.701374 3.500637 3.889115 3.415139 5.572253 3.464640 2.170371 7.048023 2.181489 1.093697 2.672164 6.050817 4.360668 2.527653 0.000000 1.8795587 0.2704027 0.2476802 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= 153 153 153 153 153 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4851 NPrTT= 25978 LenC2= 4308 LenP2D= 15042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.80D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -807.978117480172 -807.931484939243 0.046632540929 -808.155608313381 -0.224123374138 -808.167870416037 -0.012262102656 -808.192676759365 -0.024806343329 -808.195177336753 -0.002500577387 -808.195837990067 -0.000660653314 -808.195858586533 -0.000020596467 -808.195861495816 -0.000002909282 -808.195893027308 -0.000031531493 -808.195893043644 -0.000000016336 -808.195893165187 -0.000000121543 -808.195893192407 -0.000000027220 -808.195893203664 -0.000000011257 -808.195893204388 -0.000000000724 -808.195893204441 -0.000000000053 -808.195893204437 0.000000000004 -808.195893204432 0.000000000005 -808.195893204 18 8.057563861055e+02 -3.744337633098e+03 1.206622375070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42804225e-01 5.84168371e-01 -2.90084428e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 9 9 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 0.011338337 -0.031439033 0.000561911 0.005059584 0.027825968 -0.037548896 0.006772564 0.027994449 0.038655050 0.004155557 0.036106369 -0.000036289 0.016521361 -0.034985629 -0.000153217 -0.071961506 0.027143161 -0.000034340 -0.015122425 0.023452823 -0.000008833 -0.016287875 -0.031888040 0.000135754 0.007029313 0.001591579 -0.001460079 0.006015431 0.011520704 0.000007610 -0.005308938 -0.007285484 0.000042697 -0.005017191 -0.023237818 -0.000196568 -0.009931141 0.019535693 -0.000023514 0.007617370 -0.029988722 -0.000011305 0.062923492 -0.023496904 0.000047961 0.002135404 0.007347685 0.000026592 -0.003952211 0.005313469 -0.000001963 0.002114640 -0.005188951 0.000000839 -0.004101768 -0.000321320 -0.000003412 0.071961506 0.020267572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.212738738204 -808.212906716759 -0.000167978555 -808.212893810061 0.000012906698 -808.212914997190 -0.000021187129 -808.212915867033 -0.000000869843 -808.212955216967 -0.000039349933 -808.212955207203 0.000000009764 -808.212955290375 -0.000000083173 -808.212955357461 -0.000000067085 -808.212955377707 -0.000000020247 -808.212955379259 -0.000000001552 -808.212955379397 -0.000000000138 -808.212955379407 -0.000000000010 -808.212955379415 -0.000000000009 -808.212955379 14 8.046028098437e+02 -3.710675186833e+03 1.190606329851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -24.332982 -24.326854 -24.326829 -14.107206 -14.045271 -14.034213 -10.186486 -10.029018 -9.997653 -9.981999 -9.977710 -9.966250 -9.964230 -9.951304 -9.949792 -1.215613 -1.142456 -1.132154 -0.993143 -0.862940 -0.856311 -0.823239 -0.756610 -0.728177 -0.695397 -0.623517 -0.616603 -0.604580 -0.556774 -0.551481 -0.542361 -0.536253 -0.496922 -0.467612 -0.453876 -0.447051 -0.437185 -0.413369 -0.411585 -0.396134 -0.385677 -0.383457 -0.378083 -0.371114 -0.367565 -0.364886 -0.327199 -0.318240 -0.315863 -0.314163 -0.269040 -0.256642 -0.250264 -0.120544 -0.077142 -0.061597 -0.032024 -0.006134 0.018919 0.023630 0.025107 0.049587 0.060313 0.082336 0.085183 0.111913 0.120295 0.125986 0.143972 0.162638 0.176703 0.181017 0.189808 0.225083 0.231706 0.245654 0.252448 0.253442 0.263210 0.281252 0.284887 0.295081 0.307147 0.316117 0.324255 0.338719 0.344297 0.347078 0.356341 0.360982 0.376393 0.381199 0.391589 0.399121 0.410109 0.428049 0.436026 0.439271 0.451100 0.470825 0.485283 0.522564 0.530705 0.577170 0.580496 0.581860 0.612899 0.617443 0.621118 0.658548 0.674329 0.712037 0.726800 0.737993 0.750122 0.783598 0.823615 0.833022 0.854904 0.871627 0.893927 0.920094 0.925624 0.928376 0.969883 0.986717 0.995969 1.021036 1.044840 1.052432 1.068902 1.101576 1.120860 1.151851 1.228252 1.262824 1.324639 1.394217 1.403270 1.466983 1.744606 1.847298 2.179827 22.213633 22.348594 22.448653 22.495893 22.530763 22.573566 22.624063 22.671053 22.730622 31.433715 31.466366 31.513053 52.871954 52.910643 53.039783 37.166103 37.166891 37.167181 22.044256 22.046432 22.048126 15.964901 15.953472 15.953441 15.955867 15.952792 15.947403 15.954248 15.955050 15.954634 3.293427 3.854854 3.882178 1.814573 2.103878 2.150931 1.648778 1.898422 1.673506 2.103842 1.766105 1.942857 1.960668 1.950766 1.744792 2.671804 2.305051 1.756190 1.809627 1.459271 1.303519 1.271216 3.103133 3.098410 1.818394 2.772153 3.235142 2.734838 1.636215 3.507797 1.616374 1.386060 1.980970 1.461563 1.512262 1.958872 1.411546 1.470624 1.836112 1.735375 1.905096 1.903042 2.939130 1.937823 4.252444 1.751656 1.416483 3.170561 1.826430 1.240486 1.486119 1.937316 1.640037 1.652567 1.615821 2.229737 1.782093 1.513423 1.297796 1.764966 1.652770 1.425296 1.298027 1.410597 1.424871 1.923576 1.366446 1.964079 2.009048 2.257408 1.426254 2.495676 1.499670 2.143977 1.466803 2.215421 1.760613 1.987325 1.560977 2.340543 1.889906 2.556917 1.560546 2.082553 1.605460 2.475469 1.911490 2.136809 2.071208 3.047748 2.111732 2.987075 2.013686 2.243215 2.701068 1.972980 2.513696 2.765913 2.187904 3.314721 3.005720 2.986608 3.870794 2.638140 3.323610 2.816793 2.999777 3.195288 3.453265 3.190344 3.003874 3.014105 3.068099 2.878856 3.147576 3.434709 2.879385 3.244738 2.673998 3.306814 2.876837 3.870479 3.042554 3.698008 4.118138 6.293696 6.364270 6.477651 57.405571 57.409851 57.399278 57.404024 57.406351 57.405104 57.393835 57.398150 57.381089 80.071272 80.060182 80.068439 135.443173 135.437214 135.431711 8.046028098437D+02 PT678.400S 2017-04-24T16:50:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F N N N C C C C C C C C C H H H H -0.111715 -0.132642 -0.132433 -0.408851 0.027774 0.011970 0.322088 0.020220 0.034138 -0.519442 -0.317355 0.261154 0.463763 -0.391561 -0.275669 0.340218 0.272322 0.267641 0.268380 0.00000 -14.03421 -10.18649 -10.02902 -9.99765 -9.98200 -9.97771 -9.96625 -9.96423 -9.95130 -9.94979 -1.21561 -1.14246 -1.13215 -0.99314 -0.86294 -0.85631 -0.82324 -0.75661 -0.72818 -0.69540 -0.62352 -0.61660 -0.60458 -0.55677 -0.55148 -0.54236 -0.53625 -0.49692 -0.46761 -0.45388 -0.44705 -0.43719 -0.41337 -0.41158 -0.39613 -0.38568 -0.38346 -0.37808 -0.37111 -0.36756 -0.36489 -0.32720 -0.31824 -0.31586 -0.31416 -0.26904 -0.25664 -0.25026 -0.12054 -0.07714 -0.06160 -0.03202 -0.00613 0.01892 0.02363 0.02511 0.04959 0.06031 0.08234 0.08518 0.11191 0.12029 0.12599 0.14397 0.16264 0.17670 0.18102 0.18981 0.22508 0.23171 0.24565 0.25245 0.25344 0.26321 0.28125 0.28489 0.29508 0.30715 0.31612 0.32425 0.33872 0.34430 0.34708 0.35634 0.36098 0.37639 0.38120 0.39159 0.39912 0.41011 0.42805 0.43603 0.43927 0.45110 0.47082 0.48528 0.52256 0.53070 0.57717 0.58050 0.58186 0.61290 0.61744 0.62112 0.65855 0.67433 0.71204 0.72680 0.73799 0.75012 0.78360 0.82362 0.83302 0.85490 0.87163 0.89393 0.92009 0.92562 0.92838 0.96988 0.98672 0.99597 1.02104 1.04484 1.05243 1.06890 1.10158 1.12086 1.15185 1.22825 1.26282 1.32464 1.39422 1.40327 1.46698 1.74461 1.84730 2.17983 22.21363 22.34859 22.44865 22.49589 22.53076 22.57357 22.62406 22.67105 22.73062 31.43372 31.46637 31.51305 52.87195 52.91064 53.03978 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 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13104 0.86119 1.03541 0.90650 1.31125 1.18935 1.40768 0.42034 0.35861 0.49082 1.13105 0.86123 1.03173 0.91450 1.39222 1.30690 1.20414 0.48373 0.44688 0.38431 1.13105 0.86123 1.03173 0.91450 1.39229 1.30685 1.20410 0.48379 0.44687 0.38432 1.15913 0.83110 0.82938 0.74102 0.97281 1.00472 1.14548 0.10491 0.19603 0.44883 1.15986 0.83017 0.89556 0.78183 0.94534 1.08770 0.85907 -0.01112 0.18400 0.27624 1.16046 0.82960 0.95498 0.77036 1.03469 0.83797 0.82391 0.16025 0.20985 0.22765 1.17431 0.81396 0.76257 0.28041 0.86581 0.90528 0.83165 -0.12812 -0.04873 0.20347 1.17434 0.81394 0.76431 0.40429 0.87106 0.90809 0.82156 -0.07349 0.07163 0.22254 1.17428 0.81420 0.77549 0.27304 0.87283 0.84398 0.87557 -0.10289 0.14220 0.21771 1.17431 0.81404 0.74464 0.59551 0.89450 0.95015 0.78605 0.10124 0.20495 0.23079 1.17437 0.81405 0.75386 0.56463 0.91036 0.95697 0.74922 -0.00282 0.17183 0.21881 1.17483 0.81375 0.80629 0.39333 0.89323 0.70337 0.69965 0.11422 0.07473 0.06747 1.17432 0.81408 0.75600 0.39558 0.87421 0.92538 0.82055 -0.14530 -0.27063 0.21925 1.17439 0.81405 0.75381 0.56493 0.94396 0.90173 0.76053 0.16310 0.05728 0.23593 1.17458 0.81363 0.78564 0.34225 0.93431 0.80752 0.79156 0.15244 0.25219 0.21039 0.48253 0.17276 0.51016 0.21789 0.50979 0.22269 0.51192 0.22360 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F N N N C C C C C C C C C H H H H -0.112168 -0.156687 -0.156732 -0.433402 -0.008663 -0.009723 0.339381 0.021734 0.113607 -0.496175 -0.311284 0.259122 0.436558 -0.369714 -0.264526 0.344705 0.271958 0.267525 0.264485 0.00000 2.17728974e-01 4.79370166e-01 -2.20693849e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5534 1.2184 -0.0001 1.3382 -119.3338 -76.1096 -86.5972 11.9656 -0.0119 0.0056 -25.3203 17.9039 7.4163 11.9656 -0.0119 0.0056 140.6321 7.8814 -0.0120 -7.1376 -48.6723 0.0305 4.4584 -0.2106 -0.0086 -0.0172 -5311.1662 -527.6443 -158.4919 249.3394 -1.1258 43.4977 0.0160 -0.7503 -0.0229 -818.4404 -734.5681 -135.7571 0.0907 -0.2495 -12.2473 0 -808.2129554 2.495E-9 2.264E-4 -18.8249893,13.3111161,5.5138733,8.8961304,-0.0088245,0.0041281 C01 [X(C9H4F3N3)] 0.217729 0.4793702 -0.0000221 @ -0.000338559 0.000486416 -0.000014414 -0.000026242 0.000188601 -0.000199409 -0.000048328 0.000189434 0.000180096 -0.000110440 0.000063290 -0.000008281 -0.000252082 -0.000235215 -0.000018982 0.000137160 -0.000077781 -0.000004266 0.000312895 0.000007032 -0.000001343 0.000235857 -0.000037005 0.000008478 -0.000069501 0.000295356 0.000019879 -0.000411736 0.000075765 0.000000984 -0.000009137 -0.000280991 0.000002547 0.000742708 -0.001001499 0.000032065 0.000149159 0.000033386 -0.000002458 -0.000135959 0.000090225 -0.000001412 -0.000275469 0.000214054 0.000007473 -0.000020327 0.000064286 -0.000001815 0.000064826 0.000073844 0.000000489 -0.000013822 -0.000033481 0.000000861 0.000068995 -0.000115716 -0.000000492 207.1116095999999 AuxInfo=1/0/N:14,11,10,15,13,8,7,9,12,1,2,3,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,13.1,14.2/rA:19FFFNN2N1C3C3C3C3C3CC3C3C2HHHH/rB:;;;;;s4;s5s7;s4s5;s7;s8;s1s2s3s9;s10;s11s13;s6s13;s4;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000019344 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H4F3N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 207.1116095999999 0 1 AuxInfo=1/0/N:14,11,10,15,13,8,7,9,12,1,2,3,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,13.1,14.2/rA:19FFFNN2N1C3C3C3C3C3CC3C3C2HHHH/rB:;;;;;s4;s5s7;s4s5;s7;s8;s1s2s3s9;s10;s11s13;s6s13;s4;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16985.inp" -scrdir="/scratch/" chk=000019344-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 000019344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 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 1 1 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000988 0.000226 0.002153 0.000835 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.585269e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 907.2531036754 158 376 158 53 53 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.1116095999999 AuxInfo=1/0/N:14,11,10,15,13,8,7,9,12,1,2,3,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,13.1,14.2/rA:19FFFNN2N1C3C3C3C3C3CC3C3C2HHHH/rB:;;;;;s4;s5s7;s4s5;s7;s8;s1s2s3s9;s10;s11s13;s6s13;s4;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.276402 0.000000 2.276294 2.264446 0.000000 3.708747 2.988979 2.988959 0.000000 2.835659 3.501837 3.502021 2.292633 0.000000 9.475146 8.959410 8.959569 6.121496 6.838847 0.000000 4.640891 4.235212 4.235335 1.398697 2.341226 4.876241 0.000000 4.200299 4.441558 4.441794 2.250844 1.409240 5.446745 1.440692 0.000000 2.411609 2.409440 2.409549 1.398687 1.339395 7.111760 2.244051 2.170568 0.000000 6.040173 5.451848 5.451982 2.566900 3.675621 3.554610 1.405341 2.496385 3.634034 0.000000 5.375996 5.797660 5.797968 3.595959 2.552475 4.911021 2.474617 1.414371 3.559764 2.908667 0.000000 1.389611 1.426525 1.426595 2.513144 2.523345 8.541339 3.668048 3.633897 1.494681 5.012429 4.985762 0.000000 6.879230 6.578074 6.578289 3.765473 4.203758 2.635809 2.399017 2.811725 4.564171 1.417873 2.474646 6.034826 0.000000 6.599904 6.721174 6.721461 4.161089 3.770810 3.559610 2.796133 2.414312 4.534841 2.492547 1.402684 6.022680 1.436880 0.000000 8.293745 7.857905 7.858105 5.017149 5.643015 1.196030 3.724638 4.251002 5.945721 2.467155 3.773139 7.392209 1.439783 2.478194 0.000000 4.148805 2.953822 2.953613 1.019803 3.262808 6.432360 2.172744 3.247930 2.162931 2.973579 4.549921 2.798408 4.330402 4.960948 5.419828 0.000000 6.630663 5.734852 5.734921 2.949976 4.542629 3.539206 2.201796 3.500716 4.235506 1.093319 4.001794 5.461581 2.186637 3.482121 2.698247 2.983294 0.000000 5.505750 6.271982 6.272338 4.431075 2.864812 5.734138 3.468624 2.181448 4.095846 4.001638 1.093008 5.388053 3.473979 2.184311 4.660936 5.428696 5.094797 0.000000 7.535120 7.763355 7.763672 5.253833 4.701375 3.500636 3.889115 3.415140 5.572253 3.464640 2.170372 7.048023 2.181488 1.093697 2.672164 6.050817 4.360668 2.527653 0.000000 C9H4F3N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.1116095999999 AuxInfo=1/0/N:14,11,10,15,13,8,7,9,12,1,2,3,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,13.1,14.2/rA:19FFFNN2N1C3C3C3C3C3CC3C3C2HHHH/rB:;;;;;s4;s5s7;s4s5;s7;s8;s1s2s3s9;s10;s11s13;s6s13;s4;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; 1.8795587 0.2704027 0.2476802 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= 4851 NPrTT= 25978 LenC2= 4308 LenP2D= 15042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.80D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -807.991729785013 -807.906550748509 0.085179036503 -808.173585680086 -0.267034931577 -808.179193385160 -0.005607705074 -808.208721422548 -0.029528037388 -808.211879917927 -0.003158495379 -808.212864585361 -0.000984667434 -808.212892420512 -0.000027835152 -808.212896094021 -0.000003673508 -808.212959252247 -0.000063158226 -808.212959165036 0.000000087211 -808.212959418296 -0.000000253260 -808.212959429822 -0.000000011526 -808.212959460791 -0.000000030970 -808.212959462361 -0.000000001570 -808.212959462414 -0.000000000053 -808.212959462416 -0.000000000002 -808.212959462415 0.000000000001 -808.212959462 18 8.046028135436e+02 -3.710675204424e+03 1.190606327742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001033. IVT= 95632 IEndB= 95632 NGot= 402653184 MDV= 323661912 LenX= 323661912 LenY= 323636507 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= 12561 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911360. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.28D-15 1.67D-09 XBig12= 5.60D+02 1.38D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.28D-15 1.67D-09 XBig12= 2.15D+02 4.51D+00. 57 vectors produced by pass 2 Test12= 9.28D-15 1.67D-09 XBig12= 1.11D+00 1.98D-01. 57 vectors produced by pass 3 Test12= 9.28D-15 1.67D-09 XBig12= 2.53D-03 7.45D-03. 56 vectors produced by pass 4 Test12= 9.28D-15 1.67D-09 XBig12= 8.02D-07 1.10D-04. 16 vectors produced by pass 5 Test12= 9.28D-15 1.67D-09 XBig12= 1.66D-10 1.30D-06. 3 vectors produced by pass 6 Test12= 9.28D-15 1.67D-09 XBig12= 3.75D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 303 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.345 6.374 109.498 -0.002 0.001 52.244 408.861 18.002 249.208 -0.002 0.002 82.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT692.200S 2017-04-24T16:53:48.000+02:00 -24.33298 -24.32685 -24.32683 -14.10721 -14.04527 -14.03421 -10.18649 -10.02902 -9.99765 -9.98200 -9.97771 -9.96625 -9.96423 -9.95130 -9.94979 -1.21561 -1.14246 -1.13215 -0.99314 -0.86294 -0.85631 -0.82324 -0.75661 -0.72818 -0.69540 -0.62352 -0.61660 -0.60458 -0.55677 -0.55148 -0.54236 -0.53625 -0.49692 -0.46761 -0.45388 -0.44705 -0.43719 -0.41337 -0.41158 -0.39613 -0.38568 -0.38346 -0.37808 -0.37111 -0.36756 -0.36489 -0.32720 -0.31824 -0.31586 -0.31416 -0.26904 -0.25664 -0.25026 -0.12054 -0.07714 -0.06160 -0.03202 -0.00613 0.01892 0.02363 0.02511 0.04959 0.06031 0.08234 0.08518 0.11191 0.12029 0.12599 0.14397 0.16263 0.17670 0.18102 0.18980 0.22510 0.23171 0.24565 0.25245 0.25344 0.26321 0.28126 0.28489 0.29508 0.30714 0.31611 0.32426 0.33871 0.34430 0.34708 0.35635 0.36098 0.37639 0.38120 0.39158 0.39913 0.41011 0.42805 0.43602 0.43928 0.45110 0.47082 0.48528 0.52256 0.53070 0.57717 0.58049 0.58186 0.61290 0.61744 0.62112 0.65854 0.67433 0.71203 0.72680 0.73799 0.75012 0.78359 0.82361 0.83302 0.85490 0.87164 0.89393 0.92009 0.92562 0.92838 0.96988 0.98672 0.99597 1.02104 1.04483 1.05244 1.06890 1.10157 1.12086 1.15185 1.22824 1.26282 1.32463 1.39422 1.40327 1.46698 1.74460 1.84730 2.17983 22.21363 22.34859 22.44865 22.49589 22.53076 22.57357 22.62406 22.67105 22.73062 31.43371 31.46636 31.51305 52.87196 52.91064 53.03978 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F N N N C C C C C C C C C H H H H -0.112165 -0.156688 -0.156733 -0.433423 -0.008658 -0.009721 0.339386 0.021725 0.113618 -0.496184 -0.311278 0.259127 0.436569 -0.369713 -0.264528 0.344704 0.271958 0.267521 0.264484 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F N N N C C C C C C C C C -0.112165 -0.156688 -0.156733 -0.088719 -0.008658 -0.009721 0.339386 0.021725 0.113618 -0.224226 -0.043756 0.259127 0.436569 -0.105229 -0.264528 0.00000 2.25360011e-01 -4.75833280e-01 1.20438084e-04 2.03344662e+02 6.37425569e+00 1.09498157e+02 -1.69092819e-03 8.91882275e-04 5.22438350e+01 -30.2278 -13.2368 -4.0054 -1.7574 -0.0007 0.0004 0.0009 58.4830 100.9946 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 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 -30.2249 58.4716 100.9940 122.5201 159.4927 231.5570 259.0714 272.6171 310.9202 356.2031 424.6446 425.0702 443.5168 484.7072 503.4662 533.0492 551.5029 614.6357 621.4412 656.3789 661.0546 706.2832 732.1452 774.5647 809.5979 848.3991 890.3073 920.6595 940.7422 966.4581 979.6389 1039.7275 1102.6445 1131.9557 1141.5946 1223.0399 1252.9039 1271.4554 1304.7828 1372.5407 1379.3677 1441.9923 1490.7357 1521.8114 1580.1066 1640.5471 2180.4834 3164.9410 3169.7634 3186.4370 3587.3311 9.0167 10.2555 13.2863 10.7411 9.4009 7.2823 5.7654 13.1973 10.6160 8.3753 3.9629 10.2535 10.0775 5.8149 10.0122 10.2615 7.5929 7.3149 1.2620 3.1435 11.7028 11.0926 7.5678 3.7227 5.7376 1.5154 1.5949 9.8180 3.6942 11.4925 1.3617 9.5350 5.5515 1.5789 2.3107 2.4093 2.2228 2.5006 2.2643 5.3606 4.5197 3.7106 4.1008 5.0022 8.1057 7.4408 12.6299 1.0893 1.0943 1.0981 1.0822 0.0049 0.0207 0.0798 0.0950 0.1409 0.2301 0.2280 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