Gaussian 09 GINC-KIMIK2069 CBGUSER 000012607 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.54720959999992 0 1 AuxInfo=1/0/N:14,11,10,13,8,7,9,12,1,2,3,4,6,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2/rA:18ClFFFNN2C3C3C3C3C3CC3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s7;s8;s2s3s4s9;s1s10;s11s13;s5;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24414.inp" -scrdir="/scratch/" chk=000012607.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 000012607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 19 19 19 14 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 2 2 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 (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 1 2 3 4 5 5 5 6 6 7 7 8 9 10 10 11 11 13 14 13 12 12 12 7 9 15 8 9 8 10 11 12 13 16 14 17 14 18 1.7241 1.3658 1.3658 1.3646 1.3712 1.3672 1.0116 1.3761 1.3142 1.3919 1.3953 1.405 1.4747 1.3988 1.0848 1.4006 1.0854 1.3967 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 6 6 7 5 5 6 7 7 13 8 8 14 2 2 2 3 3 4 1 1 10 11 11 13 5 5 5 6 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 15 15 9 8 10 10 7 11 11 6 12 12 13 16 16 14 17 17 3 4 9 4 9 9 10 14 14 13 18 18 107.778 125.9749 126.2471 105.0427 104.3982 132.2846 123.3173 110.8267 129.9984 119.1749 111.9544 121.2903 126.7552 116.749 121.1639 122.0871 118.4999 121.0445 120.4556 105.4751 105.9946 113.2604 105.9796 113.3291 112.1626 119.3031 119.4451 121.2517 121.0072 118.574 120.4187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 15 7 7 15 15 9 9 8 8 5 5 10 10 5 5 8 8 6 6 7 7 5 5 5 6 6 6 7 7 16 16 8 8 17 17 1 1 10 10 5 5 5 5 5 5 5 5 6 6 6 6 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 6 12 6 12 7 11 5 12 6 11 6 11 13 16 13 16 14 17 14 17 2 3 4 2 3 4 1 14 1 14 13 18 13 18 11 18 11 18 -0.0026 -179.9964 179.9852 -0.0086 0.0027 179.9304 -179.985 -0.0573 -0.0001 -179.9992 -0.0016 -179.9245 0.0017 -179.9991 179.9962 -0.0046 179.9881 0.0313 -0.0047 -179.9615 -179.9966 0.0003 0.0044 -179.9987 -179.9155 -59.8054 60.1544 0.0008 120.111 -119.9293 -179.8638 0.0143 0.0925 179.9707 0.005 179.9654 -179.9918 -0.0315 179.8631 -0.0965 -0.0149 -179.9745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24176 LenC2= 4128 LenP2D= 14308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.00D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01100 0.01710 0.02050 0.02071 0.02078 0.02098 0.02104 0.02117 0.02118 0.02127 0.02133 0.02140 0.02383 0.10206 0.10615 0.15062 0.16001 0.16009 0.16068 0.18285 0.22532 0.23847 0.24389 0.24950 0.25000 0.25000 0.25007 0.25240 0.27712 0.31441 0.35067 0.35363 0.35423 0.37232 0.39665 0.41810 0.44268 0.44643 0.45512 0.45720 0.45914 0.46770 0.47569 0.49827 0.50958 0.51919 0.53063 0.61088 RFO step: Lambda=-1.45965236D-05. 1 2 3 0.00123683 0.00000254 0.00000000 0.00000187 0.00000075 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.43957 2.63291 2.69828 2.69861 2.64295 2.65042 1.92700 2.66632 2.53017 2.72367 2.66516 2.67331 2.82184 2.65437 2.06562 2.65700 2.06612 2.69075 2.06632 1.86131 2.21985 2.20203 1.82048 1.83113 2.30971 2.14235 1.92812 2.26115 2.09392 1.98375 2.10228 2.19716 2.01067 2.15354 2.11897 2.06225 2.10454 2.11639 1.88079 1.88019 1.97742 1.83106 1.94314 1.94382 2.06542 2.05753 2.16023 2.09695 2.10551 2.08073 -0.00027 3.14140 -3.14135 0.00033 0.00046 -3.14111 3.14154 -0.00003 0.00023 -3.14144 -0.00042 3.14114 0.00003 -3.14149 3.14155 0.00003 3.14154 -0.00008 0.00004 -3.14158 -3.14152 -0.00005 -0.00002 3.14145 3.14110 -1.01886 1.01816 -0.00047 2.12276 -2.12341 3.14148 -0.00013 -0.00008 3.14149 -0.00006 3.14153 -3.14154 0.00006 -3.14147 0.00012 0.00015 -3.14145 0.00019 -0.00211 0.00003 -0.00007 -0.00070 -0.00072 -0.00014 -0.00058 -0.00039 -0.00099 0.00034 -0.00011 -0.00028 -0.00012 -0.00020 0.00030 -0.00008 -0.00050 -0.00021 0.00028 -0.00009 -0.00019 0.00022 0.00001 0.00014 -0.00015 -0.00008 -0.00021 0.00028 -0.00043 0.00027 0.00016 -0.00001 -0.00007 0.00008 -0.00006 -0.00007 0.00013 -0.00017 -0.00007 0.00058 -0.00015 -0.00004 -0.00021 -0.00019 0.00006 0.00014 -0.00020 -0.00005 0.00025 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00017 0.00001 0.00017 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00273 -0.00093 0.00145 0.00141 -0.00020 -0.00027 -0.00004 0.00031 -0.00015 -0.00019 -0.00004 -0.00019 -0.00159 -0.00037 -0.00025 -0.00006 -0.00003 -0.00051 -0.00021 -0.00014 0.00062 -0.00047 -0.00017 0.00021 0.00014 -0.00035 -0.00015 -0.00044 0.00060 0.00026 -0.00030 0.00004 -0.00075 0.00068 0.00007 0.00003 -0.00034 0.00031 0.00029 0.00020 0.00033 -0.00003 -0.00043 -0.00035 -0.00064 -0.00092 0.00157 -0.00110 0.00119 -0.00009 -0.00007 -0.00005 -0.00004 -0.00002 0.00013 0.00000 0.00011 -0.00003 0.00009 0.00004 -0.00014 0.00000 -0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00005 0.00000 -0.00001 -0.00006 0.00002 0.00031 -0.00022 -0.00013 0.00016 -0.00037 0.00005 -0.00003 0.00003 -0.00005 -0.00002 -0.00006 0.00003 0.00000 -0.00004 0.00000 0.00004 0.00008 0.00025 -0.00390 -0.00014 -0.00031 -0.00129 -0.00113 -0.00025 -0.00112 -0.00041 -0.00197 0.00089 -0.00014 0.00007 -0.00008 -0.00043 0.00083 -0.00018 -0.00071 -0.00052 0.00124 -0.00046 -0.00078 0.00110 -0.00019 0.00076 -0.00056 -0.00029 -0.00064 0.00093 -0.00186 0.00125 0.00061 0.00010 -0.00053 0.00043 -0.00031 -0.00046 0.00077 -0.00026 0.00023 0.00315 -0.00213 -0.00035 -0.00101 -0.00071 0.00048 0.00023 -0.00039 -0.00094 0.00133 0.00059 0.00051 -0.00014 -0.00022 -0.00114 -0.00079 -0.00042 -0.00007 -0.00072 -0.00051 0.00114 0.00077 0.00007 -0.00012 0.00014 -0.00004 0.00008 0.00005 -0.00001 -0.00004 -0.00025 -0.00002 -0.00002 0.00020 -0.00004 0.00164 -0.00187 0.00036 0.00204 -0.00147 -0.00004 0.00014 -0.00001 0.00017 0.00014 0.00017 -0.00008 -0.00006 -0.00003 -0.00005 -0.00021 -0.00023 0.00298 -0.00483 0.00131 0.00110 -0.00149 -0.00140 -0.00029 -0.00081 -0.00056 -0.00217 0.00086 -0.00033 -0.00152 -0.00045 -0.00067 0.00077 -0.00021 -0.00122 -0.00073 0.00110 0.00015 -0.00125 0.00093 0.00002 0.00090 -0.00091 -0.00044 -0.00108 0.00153 -0.00160 0.00095 0.00065 -0.00065 0.00015 0.00050 -0.00028 -0.00080 0.00108 0.00003 0.00043 0.00348 -0.00216 -0.00079 -0.00136 -0.00135 -0.00045 0.00180 -0.00149 0.00025 0.00124 0.00053 0.00046 -0.00018 -0.00024 -0.00100 -0.00079 -0.00031 -0.00009 -0.00063 -0.00048 0.00100 0.00077 0.00005 -0.00008 0.00011 -0.00003 0.00006 0.00006 -0.00001 -0.00002 -0.00019 -0.00002 -0.00003 0.00014 -0.00002 0.00195 -0.00209 0.00023 0.00220 -0.00185 0.00001 0.00011 0.00001 0.00011 0.00012 0.00011 -0.00005 -0.00006 -0.00007 -0.00006 -0.00017 -0.00016 3.44254 2.62808 2.69959 2.69970 2.64145 2.64902 1.92671 2.66550 2.52961 2.72150 2.66602 2.67298 2.82032 2.65392 2.06494 2.65777 2.06590 2.68953 2.06559 1.86241 2.22000 2.20077 1.82140 1.83114 2.31061 2.14144 1.92768 2.26006 2.09544 1.98215 2.10323 2.19781 2.01003 2.15369 2.11947 2.06197 2.10374 2.11747 1.88082 1.88062 1.98090 1.82890 1.94236 1.94246 2.06407 2.05709 2.16203 2.09546 2.10576 2.08197 0.00025 -3.14132 -3.14152 0.00009 -0.00054 3.14129 3.14123 -0.00012 -0.00039 3.14126 0.00058 -3.14127 0.00008 -3.14157 -3.14153 0.00000 -3.14158 -0.00003 0.00003 3.14159 3.14147 -0.00007 -0.00005 -3.14159 3.14108 -1.01691 1.01606 -0.00025 2.12495 -2.12526 3.14149 -0.00003 -0.00007 -3.14158 0.00006 -3.14154 -3.14159 0.00000 -3.14154 0.00007 -0.00002 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002109 0.000313 0.004407 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.288288e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 5 5 6 6 7 7 8 9 10 10 11 11 13 14 13 12 12 12 7 9 15 8 9 8 10 11 12 13 16 14 17 14 18 1.8201 1.3933 1.4279 1.428 1.3986 1.4025 1.0197 1.411 1.3389 1.4413 1.4103 1.4147 1.4933 1.4046 1.0931 1.406 1.0933 1.4239 1.0934 -DE/DX = 0.0002|-DE/DX = -0.0021|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002 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 5 5 8 6 6 7 5 5 6 7 7 13 8 8 14 2 2 2 3 3 4 1 1 10 11 11 13 5 5 5 6 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 15 15 9 8 10 10 7 11 11 6 12 12 13 16 16 14 17 17 3 4 9 4 9 9 10 14 14 13 18 18 106.6451 127.188 126.1669 104.3055 104.9159 132.3365 122.7476 110.4732 129.5542 119.9726 113.6602 120.4518 125.888 115.2031 123.3888 121.4081 118.1584 120.5811 121.2605 107.7615 107.7268 113.2979 104.9122 111.3339 111.3725 118.34 117.888 123.772 120.1463 120.6368 119.2169 -DE/DX = 0.0003|-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 = 0.0003|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 9 9 15 15 7 7 15 15 9 9 8 8 5 5 10 10 5 5 8 8 6 6 7 7 5 5 5 6 6 6 7 7 16 16 8 8 17 17 1 1 10 5 5 5 5 5 5 5 5 6 6 6 6 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 6 12 6 12 7 11 5 12 6 11 6 11 13 16 13 16 14 17 14 17 2 3 4 2 3 4 1 14 1 14 13 18 13 18 11 18 11 -0.0157 -180.0108 -179.986 0.0189 0.0263 180.0276 179.997 -0.0017 0.0133 180.0086 -0.0243 -180.0257 0.0018 -179.994 -180.0025 0.0018 -180.0031 -0.0049 0.0025 180.0007 180.0039 -0.0028 -0.0012 -180.008 179.9716 -58.3765 58.3361 -0.027 121.6249 -121.6625 179.9937 -0.0076 -0.0046 -180.0059 -0.0036 -180.0033 -179.9968 0.0035 -179.9928 0.0069 0.0085 -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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.54720959999992 AuxInfo=1/0/N:14,11,10,13,8,7,9,12,1,2,3,4,6,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2/rA:18ClFFFNN2C3C3C3C3C3CC3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s7;s8;s2s3s4s9;s1s10;s11s13;s5;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.492851 0.000000 8.070030 2.173954 0.000000 8.048816 2.180472 2.180229 0.000000 5.223504 3.645845 2.982105 2.963090 0.000000 5.873413 2.807761 3.443475 3.426239 2.222553 0.000000 3.974958 4.569876 4.206337 4.185258 1.371221 2.278823 0.000000 4.514793 4.140409 4.381654 4.361194 2.183338 1.376055 1.391942 0.000000 6.173998 2.372964 2.373871 2.356910 1.367150 1.314214 2.212268 2.135275 0.000000 2.699981 5.957641 5.417288 5.395933 2.530156 3.608694 1.395309 2.453158 3.589856 0.000000 4.011987 5.316309 5.729740 5.708908 3.517579 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22404 0.97442 1.00980 1.08899 0.92489 1.78623 1.80028 1.80234 0.22802 0.22703 0.22755 0.72045 0.89759 0.91619 0.58809 0.87595 0.96027 1.13100 0.86122 1.03284 0.89845 1.32323 1.19230 1.41258 0.42544 0.34428 0.49314 1.13098 0.86126 1.02952 0.90377 1.37885 1.33198 1.22188 0.46552 0.44478 0.36715 1.13098 0.86126 1.02949 0.90342 1.38446 1.33134 1.21752 0.46817 0.44485 0.36393 1.15907 0.83109 0.83214 0.71511 0.98919 1.01443 1.15286 0.08809 0.18002 0.44741 1.15973 0.83029 0.88806 0.74524 0.95027 1.12247 0.86682 -0.05181 0.19915 0.26926 1.17424 0.81391 0.76484 0.23805 0.86978 0.93229 0.84102 -0.12967 -0.03473 0.19729 1.17422 0.81390 0.76392 0.34941 0.88844 0.91960 0.84516 -0.08528 0.09879 0.21890 1.17417 0.81419 0.77353 0.25606 0.89180 0.85276 0.89466 -0.07445 0.17201 0.21384 1.17425 0.81411 0.74138 0.53464 0.89336 0.94884 0.81825 -0.00648 0.19450 0.23059 1.17436 0.81404 0.75460 0.55488 0.91228 0.96048 0.74977 -0.01347 0.18772 0.21990 1.17466 0.81380 0.81541 0.29886 0.92341 0.72212 0.72122 0.12029 0.07726 0.06801 1.17436 0.81397 0.75348 0.61175 0.82407 0.93897 0.83569 -0.06616 0.00618 0.25242 1.17434 0.81408 0.75177 0.50693 0.94551 0.90654 0.78490 0.12697 -0.05150 0.23387 0.48924 0.17584 0.51408 0.22081 0.51469 0.22148 0.51386 0.22572 -2.2252 2.4826 -0.0079 3.3339 -97.0416 -78.1754 -88.0268 7.1446 -0.0013 -0.0095 -9.2937 9.5725 -0.2789 7.1446 -0.0013 -0.0095 96.1100 -8.4814 0.0613 21.5387 -22.6727 0.1110 40.2098 -7.9722 0.0284 -0.0044 -4254.5493 -520.3850 -155.0335 148.1049 0.2033 124.7975 0.0760 -0.4699 0.0905 -760.8552 -734.5004 -130.9954 0.0489 -0.1029 22.5880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.54720959999992 AuxInfo=1/0/N:14,11,10,13,8,7,9,12,1,2,3,4,6,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2/rA:18ClFFFNN2C3C3C3C3C3CC3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s7;s8;s2s3s4s9;s1s10;s11s13;s5;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.647472 0.000000 8.186516 2.278987 0.000000 8.186576 2.278627 2.264412 0.000000 5.339755 3.712759 2.993678 2.994186 0.000000 6.001766 2.835890 3.505012 3.505907 2.295001 0.000000 4.063956 4.643622 4.239827 4.240205 1.398587 2.343232 0.000000 4.608265 4.202303 4.446171 4.446773 2.251917 1.410954 1.441303 0.000000 6.293504 2.411794 2.412462 2.413161 1.402540 1.338911 2.246535 2.171879 0.000000 2.777260 6.047621 5.459568 5.459763 2.569435 3.683458 1.410344 2.503117 3.641140 0.000000 4.106938 5.380221 5.803344 5.803917 3.595948 2.556208 2.473029 1.414657 3.561848 2.911221 0.000000 7.732137 1.393276 1.427867 1.428042 2.513921 2.523194 3.668215 3.634456 1.493251 5.016429 4.987886 0.000000 1.820140 6.858018 6.560961 6.561194 3.743897 4.182240 2.376806 2.788751 4.543027 1.404632 2.452592 6.011969 0.000000 2.786542 6.607781 6.730169 6.730589 4.163912 3.778607 2.798245 2.419808 4.541097 2.494798 1.406026 6.027963 1.423881 0.000000 5.710231 4.153721 2.958982 2.959123 1.019725 3.265080 2.172541 3.248874 2.166794 2.973706 4.549282 2.799841 4.310995 4.962381 0.000000 2.916087 6.640993 5.745828 5.745876 2.956294 4.552067 2.209219 3.508260 4.245705 1.093078 4.004057 5.468638 2.183591 3.482711 2.987847 0.000000 4.969960 5.516064 6.283139 6.283846 4.435096 2.873152 3.469375 2.184136 4.102429 4.004560 1.093342 5.396300 3.452399 2.183523 5.432082 5.097393 0.000000 2.884196 7.545547 7.773537 7.773978 5.256599 4.711393 3.890846 3.421818 5.579674 3.464343 2.177030 7.054994 2.177844 1.093449 6.051557 4.357373 2.530617 0.000000 1.8819964 0.2537318 0.2336578 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= 148 148 148 148 148 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24176 LenC2= 4102 LenP2D= 14172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.71D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1175.21339800069 -1175.18655308970 0.026844910990 -1175.40324035102 -0.216687261318 -1175.39724069652 0.005999654500 -1175.44764187532 -0.050401178800 -1175.44977689188 -0.002135016552 -1175.44983111545 -0.000054223570 -1175.44986379825 -0.000032682808 -1175.44986590365 -0.000002105394 -1175.44996018311 -0.000094279463 -1175.44996027332 -0.000000090211 -1175.44996028333 -0.000000010008 -1175.44996039030 -0.000000106977 -1175.44996039607 -0.000000005766 -1175.44996039683 -0.000000000760 -1175.44996039684 -0.000000000005 -1175.44996039688 -0.000000000039 -1175.44996040 17 1.172184314368e+03 -4.689498744439e+03 1.384478627397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 402653184 MDV= 327571338 LenX= 327571338 LenY= 327546561 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.75446422e-01 9.76724098e-01 -3.12572330e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 9 9 9 7 7 6 6 6 6 6 6 6 6 1 1 1 1 -0.039018938 0.017259566 -0.000015015 0.010156936 -0.032401807 0.000561207 0.007623327 0.028075870 -0.037999134 0.009386804 0.028135303 0.039140615 0.004880132 0.036902077 -0.000018991 0.015451506 -0.035121903 -0.000166586 -0.012956925 0.021571332 0.000032442 -0.017927894 -0.030463456 0.000142238 0.009706555 -0.001009656 -0.001491389 -0.002467989 0.009533088 -0.000005147 -0.003899255 -0.005391926 0.000058857 -0.010033893 -0.023581138 -0.000207905 0.031872632 0.002699805 -0.000050983 0.001493242 -0.023196387 -0.000016827 0.002391066 0.006934347 0.000026534 -0.003362761 0.006078715 0.000004221 0.001366734 -0.005337604 0.000001346 -0.004661279 -0.000686226 0.000004518 0.039140615 0.016683251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1175.46740351485 -1175.46749459214 -0.000091077289 -1175.46747054314 0.000024048994 -1175.46751493741 -0.000044394266 -1175.46751719109 -0.000002253680 -1175.46751728138 -0.000000090290 -1175.46751731196 -0.000000030577 -1175.46751731265 -0.000000000688 -1175.46751731294 -0.000000000297 -1175.46751731295 -0.000000000005 -1175.46751731 10 1.171044200416e+03 -4.649737288450e+03 1.365392740604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 402653184 MDV= 327571338 LenX= 327571338 LenY= 327546561 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720331 -24.324984 -24.319328 -24.319288 -14.096998 -14.035737 -10.178229 -10.017619 -9.992584 -9.988718 -9.965420 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-0.21969 -0.00004 -0.04649 -0.09520 0.00003 -0.09893 -0.02042 -0.23592 -0.07972 -0.01154 -0.10612 -0.07570 -0.09279 -0.00732 0.01272 0.06089 -0.05653 -0.04462 0.00000 -0.00873 0.00599 -0.04823 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22401 0.97468 1.01022 1.08959 0.92968 1.78498 1.79999 1.80248 0.22862 0.22742 0.22784 0.69803 0.88938 0.91436 0.62093 0.90041 0.97771 1.13104 0.86119 1.03520 0.90675 1.32942 1.17049 1.40762 0.43183 0.35093 0.49202 1.13105 0.86123 1.03150 0.91450 1.38597 1.31269 1.20467 0.47992 0.45210 0.38607 1.13105 0.86123 1.03150 0.91452 1.38601 1.31263 1.20464 0.47999 0.45208 0.38612 1.15913 0.83110 0.82898 0.74097 0.97305 1.00116 1.14759 0.11042 0.19142 0.45244 1.15986 0.83018 0.89513 0.78150 0.93440 1.09858 0.85853 -0.02472 0.20309 0.27701 1.17433 0.81398 0.76277 0.28706 0.85357 0.91352 0.83011 -0.12542 -0.05535 0.20483 1.17432 0.81396 0.76198 0.39860 0.87325 0.89801 0.83453 -0.07760 0.08318 0.22743 1.17426 0.81423 0.77396 0.26989 0.87439 0.83642 0.88490 -0.10950 0.14576 0.22132 1.17429 0.81413 0.74316 0.54577 0.88463 0.94810 0.81230 0.00365 0.18448 0.23236 1.17438 0.81406 0.75451 0.56144 0.90598 0.95624 0.75041 -0.00449 0.17567 0.22218 1.17484 0.81375 0.80728 0.39024 0.89687 0.69772 0.69846 0.11504 0.07522 0.06881 1.17451 0.81398 0.75223 0.64131 0.78325 0.91904 0.82408 -0.05486 -0.02905 0.25206 1.17437 0.81412 0.75279 0.52322 0.94352 0.89366 0.78007 0.12791 -0.04021 0.23634 0.48336 0.17645 0.50848 0.22145 0.51012 0.22546 0.51013 0.22808 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl F F F N N C C C C C C C C H H H H -0.044189 -0.116484 -0.159695 -0.159772 -0.436256 -0.013566 0.340599 0.012337 0.114363 -0.342859 -0.310381 0.261763 -0.076545 -0.205791 0.340199 0.270070 0.264420 0.261787 0.00000 -8.26400130e-01 8.30286160e-01 -6.09344240e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1005 2.1104 -0.0015 2.9775 -99.1349 -77.8884 -88.8786 7.0127 -0.0059 0.0033 -10.5009 10.7456 -0.2446 7.0127 -0.0059 0.0033 104.6500 -8.6541 0.0069 20.9840 -27.8432 -0.0238 40.7330 -8.3499 -0.0082 -0.0113 -4426.0686 -542.5587 -162.2484 157.9778 -0.9345 131.3871 0.0202 -0.8930 -0.0157 -786.3025 -761.6192 -137.4394 0.0331 -0.2733 24.0518 0 -1175.4675173 8.301E-9 6.076E-4 -7.8071901,7.989071,-0.1818809,5.2137658,-0.0043699,0.0024224 C01 [X(C8H4Cl1F3N2)] -0.8264001 0.8302862 -0.0006093 @ -0.000148690 0.000138451 -0.000001882 -0.000833232 0.001961345 -0.000038093 0.000042182 0.000124632 0.000061772 -0.000069755 0.000107831 -0.000126198 -0.000517273 -0.001121147 0.000039693 -0.000648424 0.000678410 0.000051057 0.001240754 -0.000578876 -0.000016432 0.000067807 0.000868909 -0.000021778 0.000242639 0.000744881 0.000015867 -0.000645960 0.000273251 0.000002933 0.000371081 -0.000318952 -0.000013821 0.000625403 -0.002574132 0.000038070 0.000572190 -0.000678333 -0.000005340 -0.000750359 0.000622790 0.000006441 0.000010668 -0.000143458 0.000000314 0.000089629 -0.000190054 0.000001083 0.000092765 0.000090665 0.000002933 0.000258575 -0.000006214 0.000003382 216.54720959999992 AuxInfo=1/0/N:14,11,10,13,8,7,9,12,1,2,3,4,6,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2/rA:18ClFFFNN2C3C3C3C3C3CC3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s7;s8;s2s3s4s9;s1s10;s11s13;s5;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000012607 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H4ClF3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.54720959999992 0 1 AuxInfo=1/0/N:14,11,10,13,8,7,9,12,1,2,3,4,6,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2/rA:18ClFFFNN2C3C3C3C3C3CC3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s7;s8;s2s3s4s9;s1s10;s11s13;s5;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-307.inp" -scrdir="/scratch/" chk=000012607-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 000012607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 19 19 19 14 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 2 2 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 (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| 0.002605 0.000607 0.006064 0.001909 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.771284e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 937.8328390122 156 364 156 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.54720959999992 AuxInfo=1/0/N:14,11,10,13,8,7,9,12,1,2,3,4,6,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2/rA:18ClFFFNN2C3C3C3C3C3CC3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s7;s8;s2s3s4s9;s1s10;s11s13;s5;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.647471 0.000000 8.186516 2.278988 0.000000 8.186576 2.278628 2.264412 0.000000 5.339754 3.712759 2.993679 2.994186 0.000000 6.001765 2.835889 3.505012 3.505907 2.295000 0.000000 4.063956 4.643622 4.239828 4.240205 1.398587 2.343232 0.000000 4.608264 4.202303 4.446172 4.446774 2.251918 1.410954 1.441303 0.000000 6.293504 2.411795 2.412463 2.413161 1.402540 1.338910 2.246535 2.171879 0.000000 2.777259 6.047622 5.459568 5.459763 2.569435 3.683458 1.410344 2.503117 3.641140 0.000000 4.106938 5.380221 5.803344 5.803917 3.595948 2.556208 2.473028 1.414657 3.561848 2.911221 0.000000 7.732136 1.393276 1.427867 1.428043 2.513921 2.523193 3.668215 3.634456 1.493251 5.016430 4.987886 0.000000 1.820139 6.858019 6.560961 6.561195 3.743898 4.182240 2.376806 2.788750 4.543027 1.404632 2.452592 6.011969 0.000000 2.786541 6.607781 6.730168 6.730589 4.163912 3.778607 2.798245 2.419807 4.541097 2.494798 1.406027 6.027963 1.423880 0.000000 5.710230 4.153722 2.958982 2.959124 1.019724 3.265080 2.172541 3.248874 2.166794 2.973706 4.549282 2.799842 4.310995 4.962381 0.000000 2.916087 6.640993 5.745828 5.745876 2.956294 4.552067 2.209218 3.508260 4.245705 1.093078 4.004057 5.468639 2.183592 3.482710 2.987846 0.000000 4.969959 5.516065 6.283139 6.283846 4.435096 2.873153 3.469374 2.184135 4.102430 4.004560 1.093342 5.396300 3.452399 2.183523 5.432082 5.097392 0.000000 2.884196 7.545547 7.773537 7.773977 5.256598 4.711393 3.890846 3.421817 5.579673 3.464343 2.177030 7.054994 2.177844 1.093449 6.051556 4.357373 2.530616 0.000000 C8H4ClF3N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.54720959999992 AuxInfo=1/0/N:14,11,10,13,8,7,9,12,1,2,3,4,6,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2/rA:18ClFFFNN2C3C3C3C3C3CC3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s7;s8;s2s3s4s9;s1s10;s11s13;s5;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;; 1.8819965 0.2537318 0.2336578 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24176 LenC2= 4102 LenP2D= 14172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.71D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1175.23258734470 -1175.16434465477 0.068242689931 -1175.42132040090 -0.256975746124 -1175.40831351296 0.013006887933 -1175.46461416742 -0.056300654452 -1175.46731597478 -0.002701807365 -1175.46738410440 -0.000068129621 -1175.46743514208 -0.000051037681 -1175.46743821671 -0.000003074625 -1175.46752368262 -0.000085465916 -1175.46752366108 0.000000021541 -1175.46752375932 -0.000000098243 -1175.46752389926 -0.000000139930 -1175.46752391125 -0.000000012000 -1175.46752391224 -0.000000000980 -1175.46752391234 -0.000000000100 -1175.46752391234 -0.000000000002 -1175.46752391 17 1.171044293782e+03 -4.649737687671e+03 1.365393030964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016967. IVT= 93718 IEndB= 93718 NGot= 402653184 MDV= 327571086 LenX= 327571086 LenY= 327546309 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76928913. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.75D-15 1.75D-09 XBig12= 4.32D+02 1.36D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.75D-15 1.75D-09 XBig12= 8.67D+01 2.03D+00. 54 vectors produced by pass 2 Test12= 9.75D-15 1.75D-09 XBig12= 8.07D-01 1.69D-01. 54 vectors produced by pass 3 Test12= 9.75D-15 1.75D-09 XBig12= 1.44D-03 6.49D-03. 52 vectors produced by pass 4 Test12= 9.75D-15 1.75D-09 XBig12= 6.98D-07 1.02D-04. 15 vectors produced by pass 5 Test12= 9.75D-15 1.75D-09 XBig12= 7.59D-11 1.30D-06. 3 vectors produced by pass 6 Test12= 9.75D-15 1.75D-09 XBig12= 1.73D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 286 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.655 -0.052 105.088 0.006 -0.003 49.000 340.100 -3.683 236.726 0.019 -0.011 77.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT601.900S 2017-04-21T09:22:29.000+02:00 -100.72032 -24.32498 -24.31933 -24.31929 -14.09699 -14.03573 -10.17823 -10.01762 -9.99258 -9.98872 -9.96542 -9.95111 -9.94203 -9.94056 -9.19933 -7.02520 -7.01134 -7.01093 -1.20672 -1.13389 -1.12414 -0.98159 -0.85231 -0.83083 -0.78290 -0.73396 -0.71211 -0.66363 -0.61271 -0.59657 -0.58023 -0.54590 -0.53420 -0.53285 -0.50224 -0.48387 -0.44395 -0.43634 -0.43033 -0.42577 -0.40572 -0.40380 -0.37818 -0.37719 -0.37147 -0.36649 -0.36009 -0.35755 -0.35660 -0.31499 -0.29624 -0.28594 -0.25984 -0.24463 -0.23419 -0.10196 -0.05621 -0.04198 -0.03363 0.00133 0.02956 0.03345 0.06761 0.07827 0.08359 0.11095 0.11828 0.13239 0.15292 0.15768 0.17662 0.18404 0.20661 0.22836 0.23770 0.25975 0.26906 0.27707 0.30131 0.30246 0.30418 0.31639 0.32292 0.33533 0.34505 0.35223 0.35780 0.36175 0.37973 0.38184 0.39326 0.40774 0.41654 0.43462 0.44054 0.46499 0.46676 0.50271 0.53090 0.54923 0.57530 0.59291 0.59656 0.62027 0.63109 0.65373 0.67556 0.69771 0.71486 0.74282 0.75632 0.77367 0.78966 0.82924 0.84521 0.87767 0.88145 0.91628 0.92460 0.93489 0.94793 0.97494 0.99177 1.02783 1.05272 1.07537 1.09071 1.10610 1.12664 1.16880 1.23307 1.25080 1.39147 1.40491 1.47358 1.75128 1.85199 2.18456 5.85790 5.89271 5.89299 8.79573 22.21619 22.35654 22.46003 22.50510 22.54087 22.60136 22.64985 22.73722 31.44438 31.52216 52.87922 52.91729 53.04635 217.69885 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl F F F N N C C C C C C C C H H H H -0.044165 -0.116494 -0.159687 -0.159764 -0.436192 -0.013566 0.340628 0.012296 0.114316 -0.342892 -0.310397 0.261750 -0.076521 -0.205791 0.340205 0.270068 0.264427 0.261778 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 Cl F F F N N C C C C C C C C -0.044165 -0.116494 -0.159687 -0.159764 -0.095987 -0.013566 0.340628 0.012296 0.114316 -0.072825 -0.045970 0.261750 -0.076521 0.055988 0.00000 -8.63779011e-01 -7.91348775e-01 3.78287840e-04 1.81655423e+02 -5.16637820e-02 1.05087940e+02 5.55936052e-03 -2.62181606e-03 4.90004158e+01 -22.2128 0.0022 0.0024 0.0027 3.3653 8.4002 14.8066 61.1161 112.7263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.1496 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