Gaussian 09 GINC-KIMIK2033 CBGUSER 000249407 EM64L-G09RevD.01 3-Feb-2018 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 204.10930639999992 0 1 AuxInfo=1/0/N:11,8,13,14,10,12,7,6,9,15,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:20FFOO1N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s1s6;s6;s3s5;s7;s8;s2s10s11;s9;s13;s3s4s14;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3454.inp" -scrdir="/scratch/" chk=000249407.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 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 1 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 6 6 7 8 8 9 10 10 11 11 13 13 14 14 7 12 9 15 15 6 9 7 8 10 11 16 13 12 17 12 18 14 19 15 20 1.3272 1.3312 1.4214 1.4364 1.1895 1.416 1.2762 1.4149 1.4147 1.3965 1.3924 1.0943 1.4952 1.3961 1.0918 1.401 1.0905 1.3396 1.0819 1.4985 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 5 5 7 1 1 6 6 6 11 3 3 5 7 7 12 8 8 12 2 2 10 9 9 14 13 13 15 3 3 4 3 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 9 7 8 8 6 10 10 11 16 16 5 13 13 12 17 17 12 18 18 10 11 11 14 19 19 15 20 20 4 14 14 108.3597 127.4574 126.5973 115.25 118.1078 119.4049 118.0717 122.5195 120.773 118.9478 120.2791 125.4908 107.2599 127.249 116.7757 121.3494 121.8746 118.5808 120.5 120.9192 118.3157 118.4446 123.2396 108.7003 121.0796 130.22 109.4266 130.0191 120.5543 118.9212 106.2532 134.8255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 9 6 6 5 5 8 8 5 5 7 7 1 1 6 6 6 6 16 16 3 3 5 5 7 7 17 17 8 8 18 18 9 9 19 19 13 13 20 20 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 9 9 15 15 6 6 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 5 13 4 14 7 8 3 13 1 10 1 10 11 16 11 16 12 17 12 17 12 18 12 18 14 19 14 19 2 11 2 11 2 10 2 10 15 20 15 20 3 4 3 4 179.7133 -0.126 -179.7723 0.1495 21.8909 -160.6078 0.3884 -179.8043 -1.3941 177.8694 -178.8318 0.4317 -178.4206 1.6949 -0.6949 179.4207 179.3608 -0.8124 0.088 179.9148 0.4331 -179.6704 -179.684 0.2125 0.0505 -179.9084 -179.7852 0.2559 179.7801 -0.374 -0.0458 179.8001 179.9645 0.1188 0.0685 -179.7772 0.0431 -179.9471 179.9971 0.0069 -0.1202 179.7833 179.8711 -0.2255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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 20 20 20 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= 5050 NPrTT= 26895 LenC2= 4533 LenP2D= 15718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.99D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01002 0.01101 0.01324 0.01788 0.01859 0.01977 0.02043 0.02088 0.02106 0.02122 0.02133 0.02136 0.02157 0.02182 0.03100 0.04138 0.05060 0.14338 0.15976 0.15999 0.16000 0.16011 0.19619 0.22451 0.22768 0.23664 0.24359 0.24639 0.24852 0.24992 0.25060 0.26165 0.30581 0.31161 0.31376 0.34319 0.34589 0.34753 0.35794 0.36066 0.38180 0.39375 0.41084 0.41575 0.43227 0.45358 0.45805 0.46501 0.49487 0.53922 0.55785 0.59682 0.74532 1.03884 RFO step: Lambda=-6.75702861D-06. 1 2 3 0.00205060 0.00000371 0.00000000 0.00000328 0.00000207 0.00000207 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.64236 2.64959 2.70858 2.77577 2.33351 2.65850 2.44804 2.69508 2.69094 2.64867 2.65794 2.06610 2.78442 2.65572 2.06460 2.66048 2.06487 2.58231 2.05805 2.81174 2.05765 1.86756 2.21203 2.17944 2.05882 2.04156 2.07895 2.05720 2.14533 2.12412 2.05164 2.10725 2.19493 1.89119 2.19632 2.04653 2.11228 2.12437 2.06305 2.12276 2.09731 2.06462 2.07420 2.14418 1.90156 2.13260 2.24900 1.90491 2.24903 2.12922 2.12032 1.85941 2.30339 3.11017 0.00831 -3.12924 0.00150 0.77395 -2.45852 0.10800 -3.08012 0.01099 3.08844 -3.04054 0.03691 -3.11897 0.04319 -0.06101 3.10114 3.08596 -0.05292 0.00776 -3.13112 0.03967 -3.11371 -3.12313 0.00668 -0.01598 3.13394 -3.11780 0.03212 3.13038 -0.03161 -0.01394 3.10725 3.12965 0.00856 -0.00034 -3.12142 0.01682 -3.13344 -3.13382 -0.00089 -0.01159 3.11756 3.13796 -0.01607 0.00050 0.00086 -0.00031 0.00011 0.00116 0.00050 0.00069 -0.00002 0.00007 0.00011 0.00021 -0.00002 -0.00010 0.00002 0.00002 0.00000 0.00000 0.00033 0.00003 -0.00023 0.00003 -0.00005 -0.00003 0.00024 -0.00016 -0.00008 0.00012 -0.00007 -0.00005 0.00014 -0.00008 -0.00006 0.00046 0.00011 -0.00057 0.00012 -0.00008 -0.00004 -0.00013 0.00006 0.00006 -0.00006 0.00007 -0.00002 -0.00002 -0.00002 0.00005 -0.00015 0.00009 0.00006 0.00011 0.00012 -0.00023 -0.00003 -0.00002 0.00000 0.00004 0.00003 0.00005 0.00006 0.00006 0.00004 0.00008 0.00002 0.00006 -0.00006 -0.00006 -0.00002 -0.00002 -0.00001 0.00001 -0.00005 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00008 0.00032 -0.00026 0.00000 0.00053 0.00053 0.00032 -0.00015 -0.00032 0.00020 0.00032 -0.00003 0.00003 0.00019 0.00003 0.00005 0.00004 0.00019 0.00007 0.00013 0.00008 0.00001 -0.00182 -0.00059 0.00015 0.00045 0.00027 0.00016 -0.00044 -0.00014 0.00045 -0.00031 0.00052 0.00015 -0.00065 0.00033 -0.00023 -0.00010 0.00005 -0.00017 0.00011 0.00008 0.00016 -0.00025 -0.00008 -0.00008 0.00016 -0.00009 0.00022 -0.00013 0.00035 0.00003 -0.00032 -0.00151 -0.00167 -0.00138 0.00183 0.00134 0.00157 -0.00071 -0.00050 -0.00013 -0.00030 -0.00034 -0.00052 -0.00001 0.00018 0.00015 0.00034 0.00027 0.00002 0.00044 0.00020 0.00027 0.00022 0.00009 0.00004 0.00086 0.00077 0.00066 0.00057 0.00026 0.00005 0.00050 0.00029 -0.00061 -0.00040 -0.00056 -0.00034 0.00032 -0.00035 0.00041 -0.00026 -0.00134 0.00235 -0.00072 0.00297 0.00094 0.00161 -0.00079 0.00027 0.00107 0.00099 0.00102 0.00004 0.00031 0.00008 0.00032 -0.00001 -0.00032 -0.00009 0.00004 -0.00006 -0.00004 0.00059 0.00003 -0.00084 0.00002 -0.00052 0.00062 0.00153 -0.00085 -0.00058 0.00051 -0.00040 0.00003 0.00075 -0.00058 -0.00016 0.00179 0.00040 -0.00223 0.00022 -0.00024 0.00001 -0.00064 0.00031 0.00035 -0.00039 0.00019 0.00020 -0.00001 -0.00018 0.00017 -0.00056 0.00032 0.00023 0.00013 0.00065 -0.00080 0.00025 0.00129 0.00180 -0.00045 -0.00418 -0.00288 0.00116 0.00002 0.00138 0.00391 0.00011 0.00263 -0.00205 -0.00240 -0.00074 -0.00109 0.00000 0.00099 -0.00252 -0.00154 -0.00114 0.00023 -0.00078 0.00058 -0.00173 0.00043 -0.00080 0.00136 -0.00014 0.00046 -0.00113 -0.00053 0.00192 0.00132 0.00057 -0.00002 0.00143 0.00059 -0.00092 -0.00176 -0.00062 -0.00319 0.00015 -0.00242 0.00102 0.00193 -0.00105 0.00027 0.00160 0.00152 0.00135 -0.00011 -0.00001 0.00028 0.00063 -0.00005 -0.00029 0.00010 0.00007 -0.00001 0.00000 0.00077 0.00010 -0.00070 0.00010 -0.00051 -0.00120 0.00094 -0.00070 -0.00013 0.00077 -0.00024 -0.00041 0.00061 -0.00013 -0.00047 0.00231 0.00055 -0.00289 0.00055 -0.00047 -0.00008 -0.00059 0.00014 0.00046 -0.00031 0.00036 -0.00005 -0.00009 -0.00026 0.00033 -0.00065 0.00054 0.00009 0.00047 0.00067 -0.00113 -0.00126 -0.00037 0.00041 0.00138 -0.00284 -0.00131 0.00045 -0.00048 0.00126 0.00360 -0.00024 0.00211 -0.00206 -0.00222 -0.00059 -0.00075 0.00027 0.00101 -0.00208 -0.00134 -0.00087 0.00045 -0.00069 0.00062 -0.00088 0.00119 -0.00014 0.00193 0.00012 0.00051 -0.00063 -0.00024 0.00131 0.00093 0.00002 -0.00037 0.00174 0.00023 -0.00051 -0.00202 -0.00196 -0.00084 -0.00058 0.00055 2.64337 2.65152 2.70753 2.77604 2.33512 2.66003 2.44939 2.69497 2.69093 2.64895 2.65857 2.06605 2.78413 2.65582 2.06468 2.66048 2.06487 2.58308 2.05815 2.81104 2.05775 1.86705 2.21083 2.18039 2.05812 2.04143 2.07972 2.05696 2.14492 2.12472 2.05150 2.10678 2.19723 1.89174 2.19343 2.04708 2.11181 2.12429 2.06246 2.12291 2.09778 2.06432 2.07456 2.14414 1.90147 2.13233 2.24933 1.90426 2.24957 2.12931 2.12080 1.86008 2.30226 3.10891 0.00794 -3.12883 0.00289 0.77111 -2.45983 0.10845 -3.08060 0.01225 3.09204 -3.04077 0.03902 -3.12103 0.04096 -0.06161 3.10039 3.08623 -0.05191 0.00568 -3.13246 0.03880 -3.11326 -3.12383 0.00730 -0.01686 3.13513 -3.11794 0.03405 3.13050 -0.03111 -0.01457 3.10701 3.13096 0.00949 -0.00033 -3.12179 0.01857 -3.13321 -3.13433 -0.00292 -0.01356 3.11672 3.13738 -0.01553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001163 0.000211 0.006286 0.002051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.119177e-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 1 2 3 3 4 5 5 6 6 7 8 8 9 10 10 11 11 13 13 14 14 7 12 9 15 15 6 9 7 8 10 11 16 13 12 17 12 18 14 19 15 20 1.3983 1.4021 1.4333 1.4689 1.2348 1.4068 1.2954 1.4262 1.424 1.4016 1.4065 1.0933 1.4735 1.4053 1.0925 1.4079 1.0927 1.3665 1.0891 1.4879 1.0889 -DE/DX = 0.0005|-DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0012|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0003|-DE/DX = 0.0|-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 A32 9 6 5 5 7 1 1 6 6 6 11 3 3 5 7 7 12 8 8 12 2 2 10 9 9 14 13 13 15 3 3 4 3 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 9 7 8 8 6 10 10 11 16 16 5 13 13 12 17 17 12 18 18 10 11 11 14 19 19 15 20 20 4 14 14 107.0034 126.74 124.873 117.9619 116.9727 119.1148 117.8689 122.9185 121.7029 117.5502 120.7363 125.7599 108.3572 125.8399 117.2573 121.0249 121.7176 118.2041 121.6253 120.1671 118.2942 118.843 122.8527 108.9512 122.1888 128.8579 109.1431 128.8598 121.9952 121.4857 106.5361 131.9745 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 D42 D43 15 15 9 9 9 9 6 6 5 5 8 8 5 5 7 7 1 1 6 6 6 6 16 16 3 3 5 5 7 7 17 17 8 8 18 18 9 9 19 19 13 13 20 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 9 9 15 15 6 6 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 5 13 4 14 7 8 3 13 1 10 1 10 11 16 11 16 12 17 12 17 12 18 12 18 14 19 14 19 2 11 2 11 2 10 2 10 15 20 15 20 3 4 3 178.1995 0.4761 -179.2924 0.0862 44.3438 -140.863 6.1878 -176.4779 0.6298 176.9547 -174.21 2.1149 -178.7037 2.4743 -3.4959 177.6821 176.8127 -3.032 0.4447 -179.4001 2.2728 -178.4022 -178.9423 0.3826 -0.9155 179.5615 -178.6366 1.8404 179.3577 -1.8114 -0.7987 178.0322 179.3155 0.4907 -0.0196 -178.8444 0.964 -179.5327 -179.5545 -0.0511 -0.6643 178.623 179.7917 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.10930639999992 AuxInfo=1/0/N:11,8,13,14,10,12,7,6,9,15,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:20FFOO1N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s1s6;s6;s3s5;s7;s8;s2s10s11;s9;s13;s3s4s14;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.675869 0.000000 2.256560 6.494510 0.000000 3.910691 8.405097 2.265132 0.000000 2.910910 5.528708 2.399047 4.602838 0.000000 2.367958 4.117657 2.962810 5.209971 1.416041 0.000000 1.327206 3.592664 2.963389 4.966104 2.529014 1.414858 0.000000 3.639771 3.608883 4.317518 6.565542 2.390694 1.414651 2.426733 0.000000 2.887245 6.446986 1.421448 3.429562 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0.00599 -0.06741 -0.07418 0.08092 -0.01585 0.00214 -0.04821 0.06608 -0.01799 -0.00639 -0.02353 -0.18195 0.01391 -0.02452 -0.03340 -0.00970 0.03639 -0.05207 0.03269 -0.01050 -0.01561 -0.03234 0.01057 -0.00261 0.00498 0.01067 -0.02675 -0.05030 0.03203 0.05308 -0.00204 0.00356 0.01712 -0.00426 -0.02196 -0.01283 -0.02235 0.04619 0.00830 0.05025 0.03067 -0.04676 -0.04586 -0.08317 0.05601 -0.11757 0.03463 0.15493 0.08348 -0.14632 -0.03577 0.13980 -0.14967 0.11402 0.07884 0.14761 0.00177 -1.08486 0.19092 0.20371 -0.05928 1.04970 -0.00287 -0.09038 -0.12069 -0.06204 -0.00029 -0.01160 0.01476 0.02116 0.00446 0.00673 -0.01058 0.00004 -0.00013 -0.00153 0.00831 0.00045 0.00012 -0.00483 -0.00242 -0.00009 -0.00054 -0.00002 0.00010 -0.00057 0.00013 0.00064 -0.00029 0.00006 0.00097 0.00049 0.00059 0.00116 0.00005 0.00030 0.00039 0.00043 0.00020 0.00140 0.00356 0.00654 -0.00638 -0.00627 0.00154 -0.00053 0.00290 -0.00139 -0.00086 -0.00474 0.02541 0.01826 -0.00851 0.01265 0.02294 -0.01434 -0.04896 0.00637 0.00714 -0.00841 -0.03315 -0.09421 0.09012 -0.03738 0.04855 0.06785 0.04005 0.01803 -0.00077 0.05497 0.00490 -0.00696 0.01495 0.00977 0.03390 0.01285 0.00028 0.00274 0.00094 -0.00041 -0.00355 -0.07085 0.38124 -0.32697 -0.18753 -0.10327 -0.00212 -0.88722 0.34593 0.42017 -0.08201 -0.21791 0.07409 -0.01366 0.18058 -0.06323 0.10705 0.02949 -0.09434 -1.08959 0.32021 -0.50838 -0.29116 0.75032 -0.05926 0.07643 -0.70692 0.70275 -0.60400 -0.40404 0.10347 -2.91680 0.14885 -0.83199 0.21956 0.32421 0.26149 -0.46249 -0.42412 0.47739 -0.94799 -0.70637 0.97770 -0.38938 0.29924 0.09482 -0.95579 -0.79371 0.81378 -0.21624 0.29545 -0.19514 -1.08568 -1.71934 -0.31813 -0.89423 0.03078 0.09556 0.13823 0.72569 0.00073 -0.05808 -0.13854 -0.06327 -0.12522 0.35801 -0.21662 -1.18339 0.01478 0.31994 -0.15020 -0.72611 0.58922 0.13107 -0.25961 -0.49979 0.78092 3.19173 -0.52122 -0.69423 0.28028 -3.28664 -0.04209 0.01428 0.14301 0.69162 -0.04480 -0.13822 -0.06755 -0.01685 0.03102 -0.00642 0.03605 0.00679 0.00330 0.01857 -0.02189 -0.00548 -0.04429 0.02321 0.07055 -0.00343 -0.01021 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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|20 H 1S|2S 1.13095 0.86128 1.02877 0.90936 1.30216 1.38365 1.25613 0.38903 0.48491 0.38230 1.13092 0.86135 1.02505 0.90507 1.14799 1.37689 1.42224 0.32303 0.48455 0.48078 1.13248 0.85909 0.96450 0.89174 1.11086 1.20787 1.09020 0.27827 0.43415 0.27817 1.13247 0.85916 0.98334 0.81505 1.29382 1.02464 1.08563 0.39401 0.31332 0.21634 1.15960 0.83043 0.87733 0.70831 0.93320 0.91573 1.12476 -0.14186 0.29406 0.30237 1.17428 0.81410 0.75627 0.38355 0.85451 0.84683 0.91649 -0.03488 0.22438 0.05240 1.17441 0.81386 0.78586 0.24226 0.86055 0.84168 0.83009 -0.04923 0.16769 -0.01586 1.17440 0.81401 0.75840 0.54200 0.91217 0.75220 0.94610 -0.00713 0.21145 0.17140 1.17448 0.81408 0.78424 0.37085 0.94411 0.80428 0.77538 -0.02523 0.17190 0.06476 1.17424 0.81414 0.74491 0.56262 0.90050 0.82447 0.94718 0.12260 0.25531 0.18426 1.17429 0.81416 0.74808 0.53777 0.93611 0.80562 0.91304 0.12308 0.24201 0.09559 1.17445 0.81397 0.78794 0.26131 0.72567 0.82647 0.97040 0.01236 0.17372 -0.12940 1.17444 0.81405 0.76747 0.51601 0.88993 0.78208 0.93270 0.01480 0.20329 0.15834 1.17438 0.81414 0.76251 0.50492 0.96701 0.79188 0.86572 0.16996 0.19306 0.03702 1.17458 0.81393 0.80610 0.23775 0.80000 0.78950 0.88858 0.12884 0.13968 0.08692 0.51060 0.21798 0.50311 0.21039 0.51026 0.22447 0.51037 0.20842 0.51094 0.20845 0.2537 1.3875 -3.5609 3.8301 -77.4757 -85.1689 -84.7646 5.2853 -8.5037 2.2121 4.9940 -2.6991 -2.2949 5.2853 -8.5037 2.2121 53.9236 6.3748 -37.2464 -5.2166 30.2754 -50.8663 -46.4130 9.9008 -3.6159 6.8606 -3626.5950 -171.5243 -727.2935 -31.8768 -273.5004 -94.4207 75.0853 -242.7068 80.6352 -661.6225 -746.8571 -158.7856 45.7854 -78.3198 9.4653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.10930639999992 AuxInfo=1/0/N:11,8,13,14,10,12,7,6,9,15,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:20FFOO1N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s1s6;s6;s3s5;s7;s8;s2s10s11;s9;s13;s3s4s14;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.808003 0.000000 2.764773 6.542326 0.000000 4.569527 8.553500 2.361588 0.000000 2.911691 5.627445 2.429564 4.711558 0.000000 2.435103 4.222872 2.977388 5.329257 1.406820 0.000000 1.398275 3.675216 3.154300 5.299262 2.511460 1.426173 0.000000 3.709897 3.694082 4.209910 6.531104 2.426002 1.423982 2.429803 0.000000 3.011020 6.528781 1.433321 3.505710 1.295449 2.416127 3.113259 3.578310 0.000000 2.398323 2.410159 4.401788 6.407168 3.792374 2.484176 1.401614 2.835614 4.482882 0.000000 4.208378 2.419195 5.210615 7.461297 3.730563 2.472062 2.811985 1.406521 4.816038 2.470574 0.000000 3.668288 1.402101 5.253639 7.374672 4.225526 2.820792 2.396618 2.414978 5.144313 1.405349 1.407866 0.000000 4.246513 7.972809 2.357061 3.536504 2.466682 3.792647 4.533771 4.836292 1.473453 5.922182 6.157182 6.579357 0.000000 4.674687 8.721567 2.369721 2.489243 3.556210 4.717822 5.208769 5.856825 2.312181 6.569062 7.096096 7.366382 1.366497 0.000000 3.955036 7.991614 1.468876 1.234841 3.590803 4.389130 4.574204 5.601112 2.333098 5.819639 6.659344 6.717927 2.326950 1.487911 0.000000 4.584752 4.591772 4.611377 6.886249 2.604119 2.159468 3.414075 1.093333 3.760020 3.928580 2.178434 3.416800 4.791921 5.912531 5.877167 0.000000 2.636073 2.661927 4.938633 6.699828 4.684117 3.472430 2.176393 3.927898 5.217896 1.092541 3.462110 2.187024 6.624574 7.135964 6.263665 5.020689 0.000000 5.300473 2.648568 6.182441 8.414887 4.612293 3.468119 3.904426 2.187240 5.732673 3.451257 1.092682 2.173052 7.010434 7.992305 7.608133 2.538296 4.353297 0.000000 4.957380 8.439811 3.388637 4.580240 2.815238 4.219983 5.128350 5.089198 2.250959 6.499723 6.468608 7.038135 1.089071 2.218281 3.393964 4.862038 7.267466 7.239481 0.000000 5.675916 9.809550 3.406040 2.890748 4.587839 5.792553 6.281043 6.908103 3.378733 7.642369 8.168621 8.454812 2.218117 1.088863 2.261935 6.901178 8.178611 9.048014 2.732942 0.000000 1.5600774 0.3011282 0.2721226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5050 NPrTT= 26895 LenC2= 4520 LenP2D= 15598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.16D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 154 154 154 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -787.760138767144 -787.823515715401 -0.063376948257 -787.887013583283 -0.063497867882 -787.467216324777 0.419797258507 -787.941761085253 -0.474544760477 -787.970130817385 -0.028369732132 -787.979961024083 -0.009830206698 -787.980317820290 -0.000356796206 -787.980338023308 -0.000020203019 -787.980340163985 -0.000002140676 -787.980255192169 0.000084971815 -787.980255089836 0.000000102333 -787.980255283263 -0.000000193427 -787.980255367199 -0.000000083937 -787.980255386975 -0.000000019775 -787.980255387616 -0.000000000642 -787.980255387650 -0.000000000034 -787.980255387691 -0.000000000041 -787.980255388 18 7.853766345787e+02 -3.695329162012e+03 1.198934754252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.97952448e-02 5.45865764e-01 -1.40096278e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.015883463 0.009293468 0.046473896 -0.055099508 -0.011689482 0.012486409 0.002722374 -0.005717102 -0.009864291 0.033024574 -0.030154339 0.067445538 -0.020851611 0.001050465 -0.011570167 0.013853094 0.005126470 -0.013536363 -0.026939724 -0.004469537 -0.023962104 0.000338642 0.002044329 -0.004210332 0.026896184 0.002593438 0.007157968 0.000890652 -0.000234773 0.000328850 -0.003638651 -0.000638635 -0.008058264 0.035783456 0.007436761 -0.008952057 -0.029946578 0.003557796 -0.013245288 0.015692923 -0.009329931 0.022955735 -0.016711613 0.027211324 -0.060636861 0.002230799 0.000621919 0.002113336 0.000026510 0.000125532 0.000409246 -0.003036028 -0.000749962 0.000681518 0.002103348 0.002349611 -0.004412357 0.006777693 0.001572647 -0.001604411 0.067445538 0.019935524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -788.003065168363 -788.003227178183 -0.000162009821 -788.003198269609 0.000028908574 -788.003231505210 -0.000033235601 -788.003232457339 -0.000000952129 -788.003297172801 -0.000064715462 -788.003296732459 0.000000440342 -788.003297314392 -0.000000581933 -788.003297349719 -0.000000035327 -788.003297374721 -0.000000025002 -788.003297377635 -0.000000002914 -788.003297377698 -0.000000000063 -788.003297377702 -0.000000000005 -788.003297378 13 7.844984409966e+02 -3.660230901442e+03 1.181849146001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -24.295558 -24.293554 -18.833280 -18.795835 -14.045353 -10.056702 -10.035508 -10.020103 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0.704344 0.750216 0.766139 0.768033 0.791116 0.809927 0.820120 0.861408 0.871496 0.880440 0.886698 0.902401 0.924042 0.938666 0.945906 0.988049 1.004456 1.024138 1.031600 1.090330 1.127484 1.149730 1.167134 1.180548 1.259194 1.311743 1.380056 1.437066 1.627258 1.702221 1.890581 1.956480 22.212716 22.322705 22.407254 22.463174 22.474136 22.530937 22.587039 22.629774 22.651304 22.725261 31.519998 41.487980 41.509674 52.958399 52.989225 37.167403 37.167747 29.115200 29.116584 22.044845 15.956978 15.956517 15.956687 15.957714 15.955272 15.954205 15.954661 15.952899 15.955095 15.954606 3.655706 3.668454 2.434798 2.699498 2.092776 1.679887 1.765655 1.776679 1.881173 1.973776 1.653392 1.955092 1.828021 1.654356 1.627388 2.407823 1.618428 2.187908 1.656215 1.417842 1.747904 1.397879 1.627423 2.158996 2.420850 2.102569 1.840434 1.832504 2.275800 2.713314 2.227752 2.647381 1.691683 1.920029 2.118624 2.108649 1.713671 1.902478 1.827385 1.550360 1.922787 2.238292 1.848647 2.735552 2.616415 2.672665 2.018540 1.778523 1.836279 1.698644 1.583937 1.612550 1.380171 1.536213 1.554978 1.756548 1.462390 1.710442 1.393382 1.780989 1.482403 1.891520 1.283453 1.395240 1.497546 1.624462 1.404222 1.417637 2.094102 1.644221 1.726536 2.136036 1.484469 1.663992 2.061344 1.686496 2.057444 1.652922 2.013470 1.951504 1.830065 2.140250 2.171649 1.756068 1.969217 2.334927 2.729826 1.691286 2.958158 1.715782 2.783189 2.358667 2.745383 2.424027 2.928704 2.800771 1.799435 2.505271 2.252455 2.510904 2.562372 2.825511 2.565542 2.604170 2.642696 2.863507 3.074254 3.228132 2.942914 2.879289 3.075957 2.907020 2.897300 3.130832 3.079805 3.100115 2.862177 3.241994 2.761951 2.834151 3.179855 3.065285 2.766643 2.750471 2.956570 4.033743 5.120937 5.438039 6.386091 6.464135 57.408020 57.407608 57.409839 57.405341 57.386637 57.406747 57.395230 57.396608 57.390111 57.382894 80.066840 105.847544 105.841366 135.436577 135.432506 7.844984409966D+02 PT1611S Sat Feb 3 14:55:26 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F F O O N C C C C C C C C C C H H H H H -0.128538 -0.157870 -0.247321 -0.117787 -0.003928 0.012055 0.348670 -0.274993 0.121147 -0.530240 -0.389760 0.383132 -0.253115 -0.280611 0.134134 0.271417 0.286503 0.265277 0.281218 0.280610 0.00000 -10.05670 -10.03551 -10.02010 -10.01686 -9.98164 -9.96753 -9.96235 -9.94415 -9.94407 -9.94016 -1.12764 -1.12373 -1.03731 -0.98185 -0.89264 -0.81481 -0.77981 -0.72258 -0.71305 -0.64627 -0.59647 -0.58914 -0.56665 -0.54442 -0.52358 -0.50238 -0.48158 -0.45969 -0.44891 -0.43848 -0.42570 -0.42374 -0.41430 -0.40350 -0.39912 -0.39571 -0.38392 -0.36580 -0.35320 -0.34038 -0.33445 -0.33210 -0.29444 -0.29299 -0.27167 -0.25676 -0.25400 -0.22198 -0.14943 -0.06923 -0.06145 -0.02336 0.00125 0.01310 0.04676 0.05844 0.07634 0.09616 0.10409 0.11278 0.11736 0.12593 0.12930 0.14405 0.15418 0.18491 0.19569 0.20431 0.23039 0.24164 0.25002 0.26100 0.26943 0.28167 0.29154 0.29520 0.30474 0.30745 0.31698 0.32119 0.33347 0.33777 0.34394 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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 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 -24.29556 -24.29355 -18.83328 -18.79584 -14.04535 -10.05670 -10.03551 -10.02010 -10.01686 -9.98164 -9.96753 -9.96235 -9.94415 -9.94407 -9.94016 -1.12764 -1.12373 -1.03731 -0.98185 -0.89264 -0.81481 -0.77981 -0.72258 -0.71305 -0.64627 -0.59647 -0.58914 -0.56665 -0.54442 -0.52358 -0.50238 -0.48158 -0.45969 -0.44891 -0.43848 -0.42570 -0.42374 -0.41430 -0.40350 -0.39912 -0.39571 -0.38392 -0.36580 -0.35320 -0.34038 -0.33445 -0.33210 -0.29444 -0.29299 -0.27167 -0.25676 -0.25400 -0.22198 -0.14943 -0.06923 -0.06145 -0.02336 0.00125 0.01310 0.04676 0.05844 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5PY 5PZ 6PX 6PY 6PZ 6 C 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 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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|20 H 1S|2S 1.13099 0.86129 1.02795 0.91867 1.31193 1.36619 1.23660 0.43603 0.48382 0.40226 1.13099 0.86132 1.02695 0.91663 1.12789 1.37240 1.41550 0.35710 0.49253 0.49048 1.13251 0.85910 0.96471 0.89998 1.09151 1.16462 1.13051 0.28747 0.37780 0.33731 1.13258 0.85907 0.98753 0.84166 1.26861 1.05176 1.04151 0.39428 0.29769 0.27146 1.15962 0.83043 0.87586 0.73498 0.93081 0.97084 1.05964 -0.12512 0.30546 0.29414 1.17430 0.81410 0.75796 0.38735 0.85619 0.83707 0.91335 -0.03782 0.20401 0.00630 1.17450 0.81388 0.77946 0.32224 0.85783 0.83727 0.79379 -0.03730 0.17103 -0.01670 1.17440 0.81406 0.75622 0.54616 0.89334 0.77282 0.94028 0.01171 0.20971 0.16311 1.17453 0.81408 0.78933 0.34827 0.93821 0.79139 0.77615 -0.03729 0.14545 0.10451 1.17427 0.81415 0.74676 0.56102 0.89118 0.81780 0.94997 0.12681 0.24521 0.16731 1.17433 0.81417 0.74972 0.54257 0.91916 0.80466 0.91370 0.11713 0.23789 0.09356 1.17453 0.81400 0.78291 0.31620 0.70145 0.82451 0.95733 0.02227 0.17582 -0.13624 1.17445 0.81407 0.76777 0.52538 0.88933 0.83804 0.86864 0.00897 0.19231 0.16842 1.17441 0.81417 0.76377 0.51324 0.96361 0.81211 0.83110 0.16483 0.13540 0.09344 1.17467 0.81396 0.80733 0.26216 0.77986 0.82344 0.83195 0.12410 0.12054 0.10583 0.51061 0.22315 0.50179 0.21134 0.50829 0.22572 0.50657 0.21184 0.50608 0.21211 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F F O O N C C C C C C C C C C H H H H H -0.175741 -0.191782 -0.245534 -0.146141 -0.036668 0.087202 0.304013 -0.281807 0.155375 -0.494487 -0.366881 0.367229 -0.247368 -0.266079 0.156155 0.266247 0.286874 0.265987 0.281591 0.281815 0.00000 3.47843989e-01 8.19439269e-01 -1.43028583e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8841 2.0828 -3.6354 4.2821 -79.0291 -87.9760 -82.9008 8.2930 -7.2621 3.9637 4.2728 -4.6740 0.4012 8.2930 -7.2621 3.9637 65.6723 15.1331 -25.7395 -9.2173 47.1488 -44.5985 -40.9769 8.3116 -9.1309 6.0560 -3760.3587 -286.2728 -631.9807 52.3653 -242.9655 -34.2140 68.1973 -184.2827 78.0073 -713.8801 -729.4167 -172.2076 71.6737 -86.4790 31.0775 0 -788.0032974 9.634E-9 3.916E-4 3.1767594,-3.4750224,0.298263,6.1656329,-5.399205,2.9469299 C01 [X(C10H5F2N1O2)] 0.347844 0.8194393 -1.4302858 @ 0.000242535 0.000157466 0.000421744 -0.000793768 -0.000246464 0.000233960 -0.000039915 0.000249509 -0.000203733 0.000538147 -0.000662059 0.000801967 0.000081670 0.000433508 -0.000881555 -0.000317016 -0.000030127 0.000357479 -0.000211897 0.000017162 -0.000431461 0.000142988 0.000011002 0.000075992 0.000480597 -0.000759181 0.000957935 -0.000049859 -0.000154634 -0.000068978 -0.000272096 -0.000044785 -0.000114572 0.000789139 0.000242836 -0.000202107 -0.000416173 0.000109560 -0.000367409 0.000300559 -0.000212715 0.000439753 -0.000481858 0.000798797 -0.001077230 -0.000005998 0.000035663 0.000018043 0.000014216 0.000016320 0.000024728 0.000003836 -0.000007156 0.000004430 -0.000036215 0.000063801 0.000011699 0.000031108 -0.000018504 -0.000000686 204.10930639999992 AuxInfo=1/0/N:11,8,13,14,10,12,7,6,9,15,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:20FFOO1N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s1s6;s6;s3s5;s7;s8;s2s10s11;s9;s13;s3s4s14;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000249407 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H5F2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.10930639999992 0 1 AuxInfo=1/0/N:11,8,13,14,10,12,7,6,9,15,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:20FFOO1N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s1s6;s6;s3s5;s7;s8;s2s10s11;s9;s13;s3s4s14;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4140.inp" -scrdir="/scratch/" chk=000249407-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 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 1 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001068 0.000391 0.014025 0.005964 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.439206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.8800212685 160 380 160 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.10930639999992 AuxInfo=1/0/N:11,8,13,14,10,12,7,6,9,15,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:20FFOO1N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s1s6;s6;s3s5;s7;s8;s2s10s11;s9;s13;s3s4s14;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.808002 0.000000 2.764773 6.542325 0.000000 4.569528 8.553500 2.361588 0.000000 2.911691 5.627445 2.429564 4.711558 0.000000 2.435103 4.222872 2.977388 5.329257 1.406820 0.000000 1.398275 3.675215 3.154301 5.299263 2.511461 1.426174 0.000000 3.709897 3.694082 4.209911 6.531104 2.426002 1.423983 2.429803 0.000000 3.011019 6.528780 1.433321 3.505710 1.295448 2.416126 3.113260 3.578309 0.000000 2.398322 2.410159 4.401788 6.407168 3.792374 2.484176 1.401614 2.835614 4.482881 0.000000 4.208378 2.419195 5.210615 7.461298 3.730564 2.472063 2.811985 1.406521 4.816038 2.470574 0.000000 3.668287 1.402100 5.253639 7.374672 4.225526 2.820792 2.396617 2.414979 5.144313 1.405349 1.407866 0.000000 4.246514 7.972809 2.357062 3.536504 2.466682 3.792647 4.533772 4.836292 1.473454 5.922183 6.157183 6.579357 0.000000 4.674688 8.721567 2.369721 2.489242 3.556209 4.717821 5.208769 5.856825 2.312181 6.569062 7.096097 7.366382 1.366498 0.000000 3.955037 7.991613 1.468875 1.234841 3.590802 4.389129 4.574204 5.601112 2.333098 5.819639 6.659344 6.717926 2.326950 1.487910 0.000000 4.584751 4.591772 4.611377 6.886249 2.604119 2.159468 3.414075 1.093332 3.760020 3.928580 2.178434 3.416800 4.791921 5.912531 5.877166 0.000000 2.636073 2.661927 4.938633 6.699829 4.684118 3.472431 2.176392 3.927899 5.217896 1.092541 3.462111 2.187024 6.624574 7.135964 6.263665 5.020689 0.000000 5.300472 2.648568 6.182441 8.414887 4.612294 3.468119 3.904426 2.187240 5.732672 3.451257 1.092681 2.173052 7.010434 7.992305 7.608132 2.538296 4.353297 0.000000 4.957380 8.439810 3.388637 4.580239 2.815238 4.219983 5.128351 5.089198 2.250959 6.499723 6.468609 7.038136 1.089070 2.218281 3.393964 4.862038 7.267466 7.239482 0.000000 5.675916 9.809549 3.406040 2.890747 4.587838 5.792552 6.281043 6.908102 3.378733 7.642369 8.168621 8.454811 2.218116 1.088863 2.261934 6.901178 8.178611 9.048013 2.732942 0.000000 C10H5F2NO2 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 0 204.10930639999992 AuxInfo=1/0/N:11,8,13,14,10,12,7,6,9,15,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:20FFOO1N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s1s6;s6;s3s5;s7;s8;s2s10s11;s9;s13;s3s4s14;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 1.5600775 0.3011282 0.2721226 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= 5050 NPrTT= 26895 LenC2= 4520 LenP2D= 15598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.16D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -787.787745215518 -787.840872408076 -0.053127192557 -787.881186817282 -0.040314409207 -787.470412948590 0.410773868692 -787.971844331773 -0.501431383183 -787.982414867473 -0.010570535700 -788.002323465792 -0.019908598319 -788.003122113687 -0.000798647895 -788.003204300864 -0.000082187178 -788.003215492576 -0.000011191711 -788.003277884641 -0.000062392065 -788.003277463447 0.000000421194 -788.003278067408 -0.000000603962 -788.003278143378 -0.000000075970 -788.003278210998 -0.000000067620 -788.003278213445 -0.000000002446 -788.003278213525 -0.000000000080 -788.003278213540 -0.000000000015 -788.003278213540 -0.000000000001 -788.003278214 19 7.844985934569e+02 -3.660231176196e+03 1.181849283257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 939524096 MDV= 856472887 LenX= 856472887 LenY= 856446846 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= 12880 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046398. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.00D-15 1.59D-09 XBig12= 1.24D+03 2.82D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.00D-15 1.59D-09 XBig12= 2.31D+02 3.70D+00. 60 vectors produced by pass 2 Test12= 9.00D-15 1.59D-09 XBig12= 1.13D+00 1.16D-01. 60 vectors produced by pass 3 Test12= 9.00D-15 1.59D-09 XBig12= 1.08D-03 4.71D-03. 57 vectors produced by pass 4 Test12= 9.00D-15 1.59D-09 XBig12= 4.98D-07 5.02D-05. 13 vectors produced by pass 5 Test12= 9.00D-15 1.59D-09 XBig12= 5.73D-11 7.35D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.59D-09 XBig12= 6.16D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 313 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.012 -9.935 116.163 2.570 1.385 61.755 567.111 -72.377 279.325 -10.895 15.146 111.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT789.300S Sat Feb 3 14:58:58 2018 -24.29555 -24.29355 -18.83329 -18.79584 -14.04535 -10.05671 -10.03551 -10.02010 -10.01685 -9.98163 -9.96753 -9.96235 -9.94414 -9.94406 -9.94015 -1.12764 -1.12372 -1.03731 -0.98185 -0.89264 -0.81480 -0.77981 -0.72257 -0.71305 -0.64627 -0.59647 -0.58914 -0.56666 -0.54442 -0.52357 -0.50238 -0.48158 -0.45968 -0.44891 -0.43849 -0.42569 -0.42374 -0.41430 -0.40350 -0.39912 -0.39571 -0.38392 -0.36579 -0.35320 -0.34038 -0.33444 -0.33210 -0.29444 -0.29299 -0.27168 -0.25676 -0.25400 -0.22198 -0.14943 -0.06923 -0.06145 -0.02336 0.00125 0.01312 0.04676 0.05845 0.07634 0.09616 0.10410 0.11278 0.11737 0.12593 0.12931 0.14405 0.15419 0.18492 0.19570 0.20433 0.23042 0.24167 0.25005 0.26099 0.26944 0.28167 0.29153 0.29521 0.30474 0.30747 0.31699 0.32121 0.33347 0.33777 0.34394 0.34737 0.35561 0.36091 0.36700 0.37828 0.38681 0.39090 0.40299 0.41422 0.42966 0.43928 0.45050 0.46786 0.47646 0.49219 0.50719 0.51610 0.54709 0.57742 0.58709 0.59684 0.59957 0.61164 0.66340 0.69580 0.70435 0.75020 0.76615 0.76804 0.79111 0.80994 0.82013 0.86141 0.87150 0.88044 0.88670 0.90241 0.92405 0.93866 0.94591 0.98808 1.00446 1.02416 1.03165 1.09033 1.12748 1.14973 1.16713 1.18056 1.25919 1.31174 1.38004 1.43705 1.62726 1.70222 1.89059 1.95648 22.21272 22.32271 22.40725 22.46318 22.47413 22.53094 22.58705 22.62978 22.65130 22.72527 31.52000 41.48797 41.50967 52.95840 52.98923 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 F F O O N C C C C C C C C C C H H H H H -0.175750 -0.191785 -0.245556 -0.146143 -0.036761 0.087343 0.303927 -0.281881 0.155459 -0.494528 -0.366802 0.367217 -0.247379 -0.266058 0.156163 0.266280 0.286878 0.265971 0.281596 0.281809 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 O O N C C C C C C C C C C -0.175750 -0.191785 -0.245556 -0.146143 -0.036761 0.087343 0.303927 -0.015601 0.155459 -0.207650 -0.100831 0.367217 0.034217 0.015750 0.156163 0.00000 2.25077439e-01 1.63474244e+00 3.39145274e-01 2.51012195e+02 -9.93477641e+00 1.16162613e+02 2.57039038e+00 1.38546036e+00 6.17550438e+01 -12.6354 -7.7752 -6.0719 -0.0010 -0.0003 0.0006 35.4434 64.7649 68.0015 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 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 35.4321 64.7567 67.9851 143.6870 169.0841 220.2419 240.0767 278.5882 310.3062 323.7781 405.6462 429.0402 464.9907 485.4550 526.4213 540.7295 588.0774 611.5248 629.7938 678.1018 701.2205 706.3732 711.0772 768.3247 798.9665 815.1060 818.2963 849.9428 851.6967 936.5985 944.4747 945.6542 1029.5881 1055.5243 1082.2873 1131.6676 1176.6949 1189.1780 1247.9116 1258.5262 1322.8547 1361.3090 1422.4033 1475.3397 1567.8961 1576.5711 1609.0794 1664.9854 1723.3151 3169.7692 3190.6982 3193.8595 3217.4573 3243.4403 11.3096 5.9352 8.3740 9.4926 11.6769 7.7650 7.4915 8.0729 8.7858 7.8213 5.7157 5.3975 4.1367 6.7961 6.6268 7.2733 4.9040 4.6152 5.0401 8.3644 5.7242 6.0747 4.3273 7.2043 4.6619 1.6416 1.6865 3.5898 1.9882 3.0297 1.5611 1.3272 2.2316 1.7009 1.9783 1.5383 3.2444 2.3352 1.4727 3.6136 2.4379 8.7427 4.8165 3.3102 6.5250 8.9570 7.4626 11.6462 12.3962 1.0892 1.0970 1.0945 1.0905 1.1096 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