Gaussian 09 GINC-KIMIK2020 CBGUSER 000100829 EM64L-G09RevD.01 25-Jul-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 259.11181599999986 0 1 AuxInfo=1/0/N:18,16,17,9,11,12,14,13,15,10,1,2,4,3,5,8,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,18.1/rA:21FFFFFO1NN2C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;s6s7s9;s1s9;s2s9;s3s12;s4s11;s5s13s14;s7;s7s8;s8s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19774.inp" -scrdir="/scratch/" chk=000100829.chk nprocshared=4 mem=7GB #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 000100829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 7 7 7 8 8 9 9 9 11 12 13 14 16 16 17 18 11 12 13 14 15 10 10 16 17 17 18 10 11 12 14 13 15 15 18 19 20 21 1.3407 1.3404 1.3391 1.3394 1.3393 1.2274 1.4025 1.3759 1.3791 1.3138 1.3666 1.4755 1.3948 1.3949 1.3949 1.3948 1.3949 1.395 1.3746 1.0811 1.0819 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 10 10 16 17 10 10 11 6 6 7 1 1 9 2 2 9 3 3 12 4 4 11 5 5 13 7 7 18 7 7 8 8 8 16 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 16 17 17 18 11 12 12 7 9 9 9 14 14 9 13 13 12 15 15 11 15 15 13 14 14 18 19 19 8 20 20 16 21 21 128.1759 126.0816 105.718 104.7116 120.0038 119.9955 120.0007 116.8848 118.191 124.9224 120.5108 119.4895 119.9997 120.5163 119.4799 120.0037 120.011 119.9857 120.0034 120.0176 119.9803 120.002 120.0084 120.0011 119.9905 105.7432 122.4618 131.794 112.6685 122.302 125.0288 111.1476 121.4206 127.4315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 16 16 17 17 10 10 17 17 10 10 16 16 18 18 17 17 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 2 2 9 9 3 3 12 12 4 4 11 11 7 7 19 19 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 10 10 10 10 16 16 16 16 17 17 17 17 17 17 18 18 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 6 9 6 9 18 19 18 19 8 20 8 20 7 20 16 21 6 7 6 7 1 14 1 14 2 13 2 13 4 15 4 15 3 15 3 15 5 14 5 14 5 13 5 13 8 21 8 21 179.5112 -0.0096 1.5686 -177.9523 -179.2438 1.0783 -0.971 179.3511 179.4082 -0.8693 1.0883 -179.1893 -0.7094 179.5771 0.0526 -179.7578 90.4863 -89.9986 -89.5379 89.9772 -0.0139 179.9667 -179.9897 -0.0091 0.0165 -179.9653 179.9923 0.0105 -0.0201 179.9868 179.999 0.0059 0.0233 -179.9908 -179.9947 -0.0088 0.0157 179.9916 -179.9702 0.0056 -0.0214 -179.9973 179.9716 -0.0042 0.5978 -179.6059 -179.7667 0.0296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 6555 NPrTT= 35367 LenC2= 5765 LenP2D= 19604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.61D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01086 0.01527 0.01627 0.01813 0.01876 0.02118 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02162 0.02199 0.02231 0.02339 0.02414 0.03723 0.13660 0.15999 0.16052 0.20350 0.23087 0.23556 0.24886 0.24967 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25066 0.25635 0.30271 0.33075 0.35798 0.35911 0.36020 0.38964 0.42667 0.42817 0.43771 0.45727 0.46339 0.46468 0.46488 0.46532 0.49150 0.52084 0.53964 0.55018 0.57080 0.57350 0.57380 0.59979 0.90736 RFO step: Lambda=-3.67631972D-06. 1 2 3 0.00259831 0.00001594 0.00000000 0.00000664 0.00000373 0.00000373 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.63042 2.63025 2.61836 2.61840 2.61478 2.36114 2.67224 2.68611 2.68413 2.51762 2.68644 2.87252 2.66167 2.66176 2.66050 2.66050 2.66382 2.66379 2.61467 2.05155 2.05289 2.05435 2.24321 2.18053 1.85945 1.84666 2.11149 2.11050 2.05577 2.13746 2.12636 2.01934 2.08216 2.07622 2.12480 2.08224 2.07623 2.12470 2.10652 2.09437 2.08230 2.10656 2.09439 2.08224 2.09332 2.09331 2.09655 1.84243 2.13803 2.30272 1.94106 2.12443 2.21769 1.93517 2.10804 2.23997 -3.13669 -0.00157 0.00491 3.14004 -3.13782 0.00280 0.00376 -3.13881 3.13708 -0.00118 -0.00450 3.14042 0.00324 3.14128 -0.00076 3.14068 1.51609 -1.61908 -1.51126 1.63676 0.11214 -3.03210 -3.14022 -0.00127 -0.11223 3.03233 3.14007 0.00144 0.00085 -3.14133 -3.13811 0.00291 -0.00078 3.14132 3.13786 -0.00322 0.00222 -3.13627 -3.13988 0.00482 -0.00213 3.13636 3.14003 -0.00466 -0.00195 3.13981 3.14074 -0.00068 -0.00005 -0.00004 -0.00039 -0.00040 -0.00031 0.00014 -0.00021 -0.00026 0.00024 -0.00029 0.00020 0.00001 0.00003 0.00002 0.00012 0.00012 0.00010 0.00012 0.00014 0.00003 0.00000 -0.00003 -0.00008 0.00011 -0.00003 -0.00008 -0.00010 0.00009 0.00001 0.00005 -0.00016 0.00011 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00011 -0.00008 -0.00003 -0.00002 -0.00007 0.00009 -0.00023 0.00006 -0.00012 0.00017 -0.00012 -0.00001 -0.00021 -0.00010 0.00016 -0.00003 0.00024 0.00006 -0.00018 0.00002 0.00004 0.00004 0.00017 -0.00012 0.00014 -0.00015 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00011 0.00011 -0.00001 -0.00001 -0.00033 -0.00034 0.00021 0.00021 0.00011 0.00056 0.00028 0.00022 -0.00024 0.00062 -0.00041 -0.00015 0.00008 0.00008 0.00014 0.00015 0.00002 0.00002 0.00035 -0.00006 0.00002 0.00012 -0.00020 -0.00007 0.00027 0.00026 -0.00010 -0.00010 0.00020 -0.00034 0.00078 -0.00044 0.00008 0.00010 -0.00018 0.00006 0.00010 -0.00016 0.00000 -0.00006 0.00006 -0.00001 -0.00006 0.00008 0.00000 0.00000 0.00001 -0.00014 0.00025 -0.00011 -0.00034 0.00041 -0.00007 -0.00005 0.00049 -0.00044 -0.00161 0.00075 -0.00001 0.00236 -0.00028 0.00076 -0.00166 -0.00061 0.00059 -0.00088 0.00190 0.00043 -0.00130 0.00027 0.00020 0.00014 0.00103 -0.00132 0.00090 -0.00145 -0.00014 -0.00025 -0.00004 -0.00015 0.00017 0.00024 0.00007 0.00014 -0.00015 -0.00015 -0.00003 -0.00004 0.00013 0.00013 0.00006 0.00006 -0.00001 -0.00026 -0.00001 -0.00025 -0.00001 0.00024 0.00000 0.00024 0.00094 0.00100 -0.00025 -0.00018 0.00104 0.00108 -0.00098 -0.00100 -0.00060 -0.00151 -0.00114 -0.00084 0.00111 -0.00208 0.00165 0.00057 -0.00020 -0.00021 -0.00022 -0.00024 0.00012 0.00014 -0.00084 0.00023 -0.00004 -0.00036 0.00040 0.00044 -0.00084 -0.00078 0.00005 0.00062 -0.00063 0.00130 -0.00262 0.00137 -0.00020 -0.00036 0.00056 -0.00025 -0.00035 0.00061 0.00009 0.00019 -0.00028 0.00005 0.00019 -0.00024 0.00000 0.00001 -0.00002 0.00056 -0.00091 0.00035 0.00110 -0.00143 0.00034 -0.00002 -0.00171 0.00173 -0.00699 0.00267 -0.00763 0.00203 -0.00333 -0.00262 -0.00279 -0.00208 0.00386 0.00166 0.00334 0.00114 -0.00241 -0.00007 0.00057 0.00114 0.00636 -0.00325 0.00597 -0.00364 0.00007 0.00041 0.00052 0.00087 -0.00020 -0.00043 -0.00061 -0.00085 0.00017 0.00017 -0.00018 -0.00018 -0.00010 -0.00010 0.00013 0.00013 0.00029 0.00059 0.00028 0.00059 -0.00026 -0.00057 -0.00026 -0.00057 0.00144 0.00082 0.00064 0.00001 0.00071 0.00074 -0.00077 -0.00079 -0.00048 -0.00094 -0.00086 -0.00063 0.00087 -0.00146 0.00125 0.00042 -0.00011 -0.00013 -0.00008 -0.00009 0.00014 0.00016 -0.00049 0.00017 -0.00002 -0.00024 0.00020 0.00037 -0.00058 -0.00052 -0.00004 0.00052 -0.00042 0.00094 -0.00185 0.00091 -0.00011 -0.00026 0.00038 -0.00019 -0.00025 0.00044 0.00009 0.00013 -0.00022 0.00004 0.00013 -0.00017 0.00000 0.00001 -0.00001 0.00042 -0.00066 0.00024 0.00076 -0.00102 0.00027 -0.00007 -0.00122 0.00129 -0.00861 0.00343 -0.00765 0.00439 -0.00361 -0.00186 -0.00444 -0.00268 0.00445 0.00079 0.00524 0.00157 -0.00371 0.00020 0.00077 0.00128 0.00738 -0.00456 0.00687 -0.00508 -0.00007 0.00016 0.00049 0.00072 -0.00002 -0.00019 -0.00054 -0.00071 0.00002 0.00002 -0.00021 -0.00021 0.00003 0.00003 0.00019 0.00019 0.00028 0.00034 0.00027 0.00034 -0.00027 -0.00033 -0.00027 -0.00033 0.00238 0.00182 0.00039 -0.00017 2.63113 2.63099 2.61759 2.61761 2.61430 2.36020 2.67137 2.68549 2.68500 2.51616 2.68769 2.87294 2.66156 2.66163 2.66041 2.66041 2.66396 2.66395 2.61418 2.05172 2.05287 2.05411 2.24342 2.18090 1.85887 1.84614 2.11145 2.11102 2.05534 2.13840 2.12451 2.02025 2.08205 2.07596 2.12517 2.08205 2.07598 2.12515 2.10661 2.09450 2.08208 2.10659 2.09452 2.08207 2.09332 2.09332 2.09655 1.84285 2.13738 2.30296 1.94182 2.12341 2.21796 1.93510 2.10682 2.24127 3.13788 0.00186 -0.00273 -3.13876 -3.14144 0.00094 -0.00068 -3.14149 3.14153 -0.00040 0.00074 -3.14119 -0.00047 3.14149 0.00001 -3.14122 1.52347 -1.62364 -1.50439 1.63168 0.11207 -3.03194 -3.13973 -0.00056 -0.11225 3.03214 3.13953 0.00073 0.00087 -3.14131 -3.13832 0.00269 -0.00076 3.14135 3.13805 -0.00303 0.00249 -3.13594 -3.13960 0.00515 -0.00240 3.13603 3.13977 -0.00499 0.00043 -3.14156 3.14113 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000405 0.000113 0.009497 0.002592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.581186e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 7 7 7 8 8 9 9 9 11 12 13 14 16 16 17 18 11 12 13 14 15 10 10 16 17 17 18 10 11 12 14 13 15 15 18 19 20 21 1.392 1.3919 1.3856 1.3856 1.3837 1.2495 1.4141 1.4214 1.4204 1.3323 1.4216 1.5201 1.4085 1.4085 1.4079 1.4079 1.4096 1.4096 1.3836 1.0856 1.0863 1.0871 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 10 10 16 17 10 10 11 6 6 7 1 1 9 2 2 9 3 3 12 4 4 11 5 5 13 7 7 18 7 7 8 8 8 16 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 16 17 17 18 11 12 12 7 9 9 9 14 14 9 13 13 12 15 15 11 15 15 13 14 14 18 19 19 8 20 20 16 21 21 128.5266 124.9349 106.5385 105.8056 120.9794 120.9228 117.7868 122.4676 121.8317 115.6996 119.299 118.9589 121.7419 119.3038 118.9594 121.7366 120.6946 119.9984 119.307 120.6968 119.9999 119.3033 119.9384 119.9377 120.1237 105.5636 122.5002 131.9361 111.2146 121.7207 127.0644 110.8771 120.7819 128.341 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 16 16 17 17 10 10 17 17 10 10 16 16 18 18 17 17 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 2 2 9 9 3 3 12 12 4 4 11 11 7 7 19 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 10 10 10 10 16 16 16 16 17 17 17 17 17 17 18 18 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 6 9 6 9 18 19 18 19 8 20 8 20 7 20 16 21 6 7 6 7 1 14 1 14 2 13 2 13 4 15 4 15 3 15 3 15 5 14 5 14 5 13 5 13 8 21 8 180.2808 -0.0899 0.2816 -180.0891 -179.7839 0.1603 0.2154 -179.8404 179.7415 -0.0678 -0.2579 -180.0672 0.1857 179.9823 -0.0433 -180.052 86.8655 -92.7663 -86.5886 93.7796 6.4253 -173.7265 -179.9213 -0.073 -6.4301 173.7395 179.9127 0.0822 0.0484 -179.9848 -179.8003 0.1665 -0.0447 179.9843 179.7863 -0.1847 0.127 -179.6953 -179.9018 0.2759 -0.1223 179.7 179.9107 -0.267 -0.1119 -180.1024 179.9513 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13095 0.86130 1.02944 0.90755 1.35777 1.18200 1.39453 0.43998 0.33661 0.47708 1.13095 0.86130 1.02945 0.90750 1.35516 1.18493 1.39431 0.43850 0.33795 0.47692 1.13096 0.86130 1.02951 0.91060 1.35775 1.17832 1.39649 0.43711 0.34318 0.48006 1.13096 0.86130 1.02951 0.91065 1.35493 1.18124 1.39627 0.43571 0.34486 0.48000 1.13097 0.86129 1.03002 0.91157 1.12127 1.43777 1.37183 0.31407 0.47562 0.46744 1.13252 0.85911 0.97956 0.86194 1.33786 0.95924 1.08283 0.42383 0.33433 0.19243 1.15920 0.83094 0.84862 0.63893 1.00808 1.10099 1.01773 0.06193 0.42362 0.03944 1.15980 0.83028 0.89664 0.74168 1.15740 0.84529 0.92350 0.27410 0.28225 -0.08279 1.17413 0.81394 0.74489 0.40720 0.90514 0.91381 0.87014 -0.00495 -0.11113 0.27055 1.17441 0.81395 0.79306 0.27202 0.90650 0.75227 0.87096 0.05278 0.15745 0.03083 1.17428 0.81394 0.77040 0.27230 0.89707 0.78157 0.88837 0.03637 0.03417 0.16504 1.17428 0.81394 0.77042 0.27260 0.89504 0.78369 0.88831 0.03723 0.03384 0.16508 1.17424 0.81403 0.76902 0.26784 0.90081 0.77464 0.90756 0.08794 0.03569 0.19100 1.17424 0.81403 0.76897 0.26845 0.89872 0.77664 0.90735 0.08757 0.03615 0.19060 1.17426 0.81404 0.77068 0.26834 0.73312 0.96208 0.88173 0.03375 0.07290 0.18368 1.17428 0.81426 0.76315 0.41824 0.97872 0.86060 0.79918 0.10337 0.24957 0.01349 1.17432 0.81421 0.78086 0.40833 0.78684 0.83265 0.98755 0.11201 0.19363 0.09744 1.17433 0.81420 0.76704 0.48062 0.88206 0.81143 0.93769 0.09990 0.23012 0.12747 0.51167 0.21830 0.50888 0.19524 0.51602 0.21830 -1.8908 0.0163 -1.8412 2.6392 -118.7272 -106.7108 -97.1671 0.0802 -3.2564 -0.0925 -11.1922 0.8242 10.3680 0.0802 -3.2564 -0.0925 -98.1056 -0.0129 -22.3806 -0.8534 0.3868 19.6835 -1.4917 -0.0348 4.1753 -0.3144 -4574.7423 -1007.9621 -528.0803 2.9682 44.7384 0.2346 0.3017 -34.9428 -0.1829 -848.7079 -653.2859 -245.6121 -1.3265 7.1027 -0.1750 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.11181599999986 AuxInfo=1/0/N:18,16,17,9,11,12,14,13,15,10,1,2,4,3,5,8,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,18.1/rA:21FFFFFO1NN2C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;s6s7s9;s1s9;s2s9;s3s12;s4s11;s5s13s14;s7;s7s8;s8s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.832683 0.000000 5.583634 2.789214 0.000000 2.789298 5.583653 4.841437 0.000000 4.830187 4.830142 2.792942 2.792954 0.000000 3.450208 3.445258 5.607702 5.610745 6.416711 0.000000 3.484607 3.498836 5.725316 5.716735 6.554559 2.336187 0.000000 5.335616 5.352565 7.701071 7.689441 8.632923 4.197500 2.271990 0.000000 2.416667 2.416690 3.723751 3.723783 4.222648 2.423887 2.484863 4.732871 0.000000 2.876946 2.875798 4.973810 4.974527 5.737664 1.249464 1.414087 3.622469 1.520071 0.000000 1.391956 3.686938 4.191722 2.427688 3.697159 3.298263 3.376416 5.499849 1.408497 2.549229 0.000000 3.686992 1.391869 2.427648 4.191828 3.697208 3.295618 3.383752 5.508065 1.408542 2.548556 2.411971 0.000000 4.198064 2.411851 1.385578 3.707818 2.418367 4.556108 4.672709 6.769936 2.460149 3.850268 2.806147 1.407875 0.000000 2.411918 4.198065 3.707786 1.385595 2.418346 4.558019 4.667399 6.763253 2.460172 3.850743 1.407874 2.806236 2.443065 0.000000 3.697456 3.697425 2.420735 2.420755 1.383683 5.067488 5.194144 7.315561 2.838966 4.354562 2.431410 2.431471 1.409635 1.409619 0.000000 3.833522 3.858796 5.714965 5.698081 6.437262 3.676196 1.421430 2.310260 2.969850 2.554233 3.647311 3.660629 4.731760 4.721454 5.178913 0.000000 4.563017 4.577254 7.028082 7.018919 7.969418 2.900304 1.420381 1.332267 3.841168 2.513462 4.694173 4.701069 6.039425 6.034046 6.603511 2.277583 0.000000 4.949556 4.972473 6.981505 6.965369 7.786940 4.545134 2.233889 1.421605 4.307104 3.618968 4.965578 4.977024 6.075619 6.066247 6.551100 1.383626 2.197186 0.000000 3.627391 3.657483 5.022513 5.000806 5.571087 4.128441 2.203937 3.377003 2.716779 2.891840 3.211380 3.228442 4.052584 4.038984 4.399603 1.085633 3.315022 2.258482 0.000000 4.964777 4.973085 7.530099 7.524687 8.519983 2.704941 2.195497 2.167878 4.301704 2.811187 5.168737 5.172684 6.550656 6.547525 7.137158 3.312196 1.086345 3.260508 4.303108 0.000000 5.735175 5.759729 7.578887 7.560435 8.333735 5.624273 3.299661 2.187376 5.193534 4.657397 5.756061 5.768328 6.748544 6.738066 7.183492 2.227650 3.223281 1.087115 2.783902 4.249131 0.000000 0.7011685 0.2683170 0.2304281 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= 180 180 180 180 180 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 6555 NPrTT= 35367 LenC2= 5748 LenP2D= 19521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.73D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1065.37052178775 -1065.11284742343 0.257674364315 -1065.39956915910 -0.286721735667 -1065.54427641703 -0.144707257931 -1065.55289739560 -0.008620978569 -1065.56325416859 -0.010356772988 -1065.56363987715 -0.000385708563 -1065.56373956993 -0.000099692779 -1065.56374944244 -0.000009872510 -1065.56378455219 -0.000035109751 -1065.56378420726 0.000000344932 -1065.56378482586 -0.000000618603 -1065.56378484126 -0.000000015396 -1065.56378488292 -0.000000041659 -1065.56378488453 -0.000000001610 -1065.56378488461 -0.000000000084 -1065.56378488462 -0.000000000005 -1065.56378488462 -0.000000000005 -1065.56378488 18 1.062475388702e+03 -5.162912264860e+03 1.707585611358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626256. IVT= 124612 IEndB= 124612 NGot= 939524096 MDV= 788167349 LenX= 788167349 LenY= 788132312 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.43904435e-01 6.41527792e-03 -7.24369932e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 0.019276231 0.033666200 0.004755374 0.019701343 -0.033628904 0.004857802 -0.019645417 -0.034102813 -0.006033801 -0.019869728 0.033672190 -0.006073421 -0.035425782 -0.000190975 -0.010792639 0.003574639 0.000064193 0.049633857 -0.022757345 -0.002168567 -0.006889574 0.027484837 -0.001302079 0.010650785 0.009385924 0.000542954 -0.021272329 0.014313749 -0.000543593 0.006077151 -0.016129424 -0.027392532 -0.004113283 -0.016198814 0.027337321 -0.004082193 0.010766103 0.015953018 0.004525955 0.010829710 -0.015702820 0.004534922 0.022114836 0.000264498 0.006467745 -0.016774560 0.001754446 -0.032383414 0.019747917 0.001145400 0.046766805 -0.008343356 0.000130712 -0.041933556 -0.002355844 0.000261653 -0.002885471 -0.001154331 0.000229722 0.003306083 0.001459310 0.000009978 -0.005116798 0.049633857 0.018450641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.58705820541 -1065.58713443494 -0.000076229530 -1065.58713251735 0.000001917588 -1065.58713554021 -0.000003022863 -1065.58713558302 -0.000000042804 -1065.58713564371 -0.000000060690 -1065.58713564709 -0.000000003385 -1065.58713564765 -0.000000000553 -1065.58713564770 -0.000000000054 -1065.58713564771 -0.000000000012 -1065.58713565 10 1.061106711565e+03 -5.122147255887e+03 1.688189024498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626256. IVT= 124612 IEndB= 124612 NGot= 939524096 MDV= 788167349 LenX= 788167349 LenY= 788132312 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.342689 -24.339679 -24.339645 -24.339359 -24.339319 -18.815290 -14.109550 -14.027320 -10.083399 -10.070116 -10.068225 -10.068183 -10.065554 -10.065520 -10.005179 -9.989439 -9.973668 -9.955414 -1.184847 -1.178367 -1.174048 -1.166811 -1.163943 -1.031075 -0.970274 -0.880253 -0.854432 -0.778971 -0.760788 -0.721774 -0.680746 -0.641932 -0.634156 -0.584858 -0.571783 -0.567396 -0.549839 -0.544497 -0.522542 -0.521360 -0.501580 -0.496848 -0.492383 -0.459003 -0.453659 -0.447805 -0.445890 -0.434865 -0.426488 -0.421405 -0.414382 -0.402521 -0.402051 -0.398155 -0.387770 -0.384111 -0.378305 -0.367660 -0.351391 -0.296034 -0.291393 -0.276442 -0.272942 -0.248043 -0.246496 -0.130705 -0.112518 -0.101752 -0.091742 -0.042229 -0.019374 -0.012132 0.006855 0.030405 0.058372 0.069853 0.080152 0.088303 0.093086 0.103561 0.125490 0.138356 0.172848 0.188293 0.195483 0.196911 0.198074 0.211042 0.216495 0.217122 0.225948 0.253600 0.258381 0.260430 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6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13101 0.86127 1.03138 0.91522 1.34801 1.16776 1.39487 0.44760 0.35421 0.48546 1.13101 0.86127 1.03140 0.91516 1.34869 1.16751 1.39446 0.44786 0.35405 0.48525 1.13101 0.86126 1.03208 0.91745 1.34929 1.16238 1.39717 0.44165 0.35766 0.48564 1.13101 0.86126 1.03208 0.91745 1.34995 1.16213 1.39674 0.44193 0.35756 0.48542 1.13102 0.86125 1.03225 0.91812 1.10184 1.43644 1.37032 0.33030 0.47941 0.47428 1.13259 0.85906 0.98439 0.86673 1.32444 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0.12727 0.50829 0.22082 0.50529 0.20233 0.51097 0.22278 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F F F O N N C C C C C C C C C C H H H -0.136769 -0.136636 -0.135576 -0.135529 -0.135228 -0.162490 -0.177854 -0.069550 -0.005605 0.182499 0.187423 0.185496 0.066749 0.066591 0.128230 -0.107966 -0.135748 -0.307562 0.270891 0.292376 0.266256 0.00000 -4.48149029e-01 1.05216274e-03 -7.37524432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1391 0.0027 -1.8746 2.1935 -117.8074 -108.6695 -97.5097 -0.0222 -2.9583 0.0191 -9.8118 -0.6740 10.4858 -0.0222 -2.9583 0.0191 -86.6598 0.4371 -26.9189 -0.7227 0.0708 24.5996 0.2907 0.2568 4.3096 -0.0691 -4539.9239 -1049.1372 -576.5711 -4.0589 40.3485 -3.4906 2.1775 -72.2652 1.8255 -856.4127 -655.4996 -259.5780 0.5457 -2.8423 -0.6581 0 -1065.5871356 8.434E-9 2.498E-4 -7.2948646,-0.5011015,7.795966,-0.0165091,-2.199446,0.0142298 C01 [X(C10H3F5N2O1)] -0.448149 0.0010522 -0.7375244 @ -0.000039136 -0.000036232 -0.000015814 -0.000019080 0.000034425 -0.000010551 0.000180272 0.000343790 0.000063625 0.000192378 -0.000349569 0.000068392 0.000288919 -0.000001023 0.000104702 -0.000068763 -0.000336807 0.000148137 -0.000372969 0.000242906 0.000004104 0.000065020 0.000280452 0.000408225 -0.000075211 -0.000329889 0.000202558 0.000224619 0.000907897 -0.000468095 0.000197302 0.000077569 0.000019552 0.000100344 0.000013202 -0.000000730 -0.000261249 -0.000474826 -0.000076920 -0.000253413 0.000460608 -0.000076442 -0.000373568 -0.000008572 -0.000168572 -0.000056241 -0.000356370 0.000340462 0.000382315 -0.000506904 -0.000348171 -0.000110819 0.000060849 -0.000262340 -0.000042119 -0.000053162 0.000007967 -0.000026130 -0.000007289 0.000004755 0.000067530 0.000038946 0.000055155 259.11181599999986 AuxInfo=1/0/N:18,16,17,9,11,12,14,13,15,10,1,2,4,3,5,8,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,18.1/rA:21FFFFFO1NN2C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;s6s7s9;s1s9;s2s9;s3s12;s4s11;s5s13s14;s7;s7s8;s8s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000100829 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H3F5N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.11181599999986 0 1 AuxInfo=1/0/N:18,16,17,9,11,12,14,13,15,10,1,2,4,3,5,8,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,18.1/rA:21FFFFFO1NN2C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;s6s7s9;s1s9;s2s9;s3s12;s4s11;s5s13s14;s7;s7s8;s8s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11032.inp" -scrdir="/scratch/" chk=000100829-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 000100829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000908 0.000250 0.029318 0.008202 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.150794e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1307.2643364479 186 444 186 65 65 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.11181599999986 AuxInfo=1/0/N:18,16,17,9,11,12,14,13,15,10,1,2,4,3,5,8,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,18.1/rA:21FFFFFO1NN2C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;s6s7s9;s1s9;s2s9;s3s12;s4s11;s5s13s14;s7;s7s8;s8s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.832682 0.000000 5.583634 2.789214 0.000000 2.789298 5.583654 4.841438 0.000000 4.830187 4.830142 2.792943 2.792955 0.000000 3.450207 3.445258 5.607702 5.610745 6.416711 0.000000 3.484607 3.498837 5.725316 5.716736 6.554559 2.336188 0.000000 5.335616 5.352566 7.701072 7.689441 8.632923 4.197500 2.271990 0.000000 2.416667 2.416690 3.723752 3.723783 4.222649 2.423886 2.484863 4.732871 0.000000 2.876945 2.875799 4.973810 4.974527 5.737664 1.249464 1.414087 3.622469 1.520070 0.000000 1.391956 3.686938 4.191722 2.427689 3.697159 3.298262 3.376417 5.499849 1.408497 2.549229 0.000000 3.686992 1.391869 2.427648 4.191829 3.697207 3.295618 3.383753 5.508065 1.408543 2.548556 2.411971 0.000000 4.198064 2.411852 1.385578 3.707818 2.418367 4.556108 4.672709 6.769937 2.460150 3.850268 2.806148 1.407875 0.000000 2.411918 4.198065 3.707786 1.385596 2.418346 4.558019 4.667400 6.763253 2.460172 3.850742 1.407873 2.806236 2.443065 0.000000 3.697456 3.697424 2.420735 2.420756 1.383683 5.067488 5.194144 7.315561 2.838966 4.354562 2.431410 2.431470 1.409634 1.409619 0.000000 3.833523 3.858797 5.714965 5.698082 6.437262 3.676195 1.421430 2.310260 2.969850 2.554232 3.647311 3.660630 4.731760 4.721454 5.178913 0.000000 4.563016 4.577254 7.028082 7.018919 7.969418 2.900304 1.420380 1.332268 3.841168 2.513461 4.694173 4.701070 6.039426 6.034045 6.603510 2.277582 0.000000 4.949556 4.972474 6.981506 6.965369 7.786941 4.545135 2.233890 1.421605 4.307104 3.618968 4.965579 4.977025 6.075620 6.066247 6.551100 1.383626 2.197187 0.000000 3.627392 3.657483 5.022514 5.000807 5.571087 4.128441 2.203938 3.377003 2.716779 2.891840 3.211381 3.228443 4.052584 4.038985 4.399603 1.085633 3.315022 2.258482 0.000000 4.964777 4.973086 7.530099 7.524687 8.519983 2.704941 2.195497 2.167878 4.301704 2.811187 5.168737 5.172684 6.550657 6.547525 7.137158 3.312196 1.086345 3.260509 4.303108 0.000000 5.735175 5.759730 7.578888 7.560435 8.333736 5.624273 3.299661 2.187375 5.193534 4.657396 5.756061 5.768329 6.748544 6.738066 7.183492 2.227650 3.223281 1.087115 2.783901 4.249131 0.000000 C10H3F5N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.11181599999986 AuxInfo=1/0/N:18,16,17,9,11,12,14,13,15,10,1,2,4,3,5,8,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,18.1/rA:21FFFFFO1NN2C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;;s6s7s9;s1s9;s2s9;s3s12;s4s11;s5s13s14;s7;s7s8;s8s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7011684 0.2683170 0.2304281 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= 6555 NPrTT= 35367 LenC2= 5748 LenP2D= 19521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.73D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1065.39467487887 -1064.48604445301 0.908630425865 -1064.98026416160 -0.494219708597 -1065.53989336960 -0.559629207999 -1065.55774136387 -0.017847994263 -1065.58285896656 -0.025117602696 -1065.58651655021 -0.003657583644 -1065.58703718046 -0.000520630254 -1065.58711092110 -0.000073740639 -1065.58712674751 -0.000015826413 -1065.58712866213 -0.000001914615 -1065.58713393872 -0.000005276592 -1065.58713407464 -0.000000135926 -1065.58713412326 -0.000000048620 -1065.58713416545 -0.000000042188 -1065.58713418171 -0.000000016259 -1065.58713418229 -0.000000000578 -1065.58713418234 -0.000000000047 -1065.58713418234 -0.000000000004 -1065.58713418 19 1.061106714036e+03 -5.122147163650e+03 1.688188978984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626556. IVT= 124912 IEndB= 124912 NGot= 402653184 MDV= 251296137 LenX= 251296137 LenY= 251261100 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= 17391 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154508255. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.19D-14 1.52D-09 XBig12= 3.46D+02 9.70D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.19D-14 1.52D-09 XBig12= 1.09D+02 2.05D+00. 63 vectors produced by pass 2 Test12= 1.19D-14 1.52D-09 XBig12= 5.70D-01 1.40D-01. 63 vectors produced by pass 3 Test12= 1.19D-14 1.52D-09 XBig12= 1.16D-03 7.32D-03. 63 vectors produced by pass 4 Test12= 1.19D-14 1.52D-09 XBig12= 8.58D-07 1.21D-04. 22 vectors produced by pass 5 Test12= 1.19D-14 1.52D-09 XBig12= 1.45D-10 1.37D-06. 3 vectors produced by pass 6 Test12= 1.19D-14 1.52D-09 XBig12= 2.49D-14 2.49D-08. 1 vectors produced by pass 7 Test12= 1.19D-14 1.52D-09 XBig12= 9.67D-17 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 341 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.181 -0.001 102.308 -2.186 0.250 99.397 313.241 -0.025 220.442 -11.032 0.676 214.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1055.600S 2017-07-25T04:37:08.000+02:00 -24.34269 -24.33968 -24.33964 -24.33936 -24.33932 -18.81529 -14.10955 -14.02732 -10.08340 -10.07011 -10.06822 -10.06818 -10.06556 -10.06552 -10.00517 -9.98944 -9.97367 -9.95542 -1.18485 -1.17837 -1.17405 -1.16681 -1.16394 -1.03107 -0.97027 -0.88025 -0.85443 -0.77897 -0.76079 -0.72178 -0.68075 -0.64193 -0.63416 -0.58486 -0.57178 -0.56740 -0.54984 -0.54450 -0.52254 -0.52136 -0.50158 -0.49685 -0.49238 -0.45900 -0.45366 -0.44780 -0.44589 -0.43487 -0.42649 -0.42140 -0.41438 -0.40252 -0.40205 -0.39815 -0.38777 -0.38411 -0.37831 -0.36766 -0.35139 -0.29603 -0.29139 -0.27644 -0.27294 -0.24804 -0.24650 -0.13070 -0.11252 -0.10175 -0.09174 -0.04223 -0.01938 -0.01213 0.00685 0.03041 0.05837 0.06985 0.08015 0.08830 0.09308 0.10356 0.12549 0.13835 0.17284 0.18828 0.19547 0.19691 0.19807 0.21103 0.21648 0.21712 0.22595 0.25360 0.25837 0.26043 0.27606 0.28918 0.30080 0.30387 0.31130 0.31528 0.31926 0.32777 0.33020 0.33635 0.33665 0.34574 0.35975 0.37289 0.38240 0.38417 0.42973 0.43227 0.43874 0.45768 0.46477 0.47014 0.49497 0.49996 0.50681 0.50804 0.51762 0.57594 0.57911 0.59512 0.59653 0.63108 0.64320 0.68563 0.73056 0.73079 0.74753 0.76586 0.78740 0.79039 0.82002 0.83246 0.83918 0.84929 0.85545 0.86809 0.88186 0.90668 0.91087 0.93931 0.94302 0.97767 0.98173 1.00362 1.02029 1.03277 1.04920 1.05477 1.08217 1.08637 1.10574 1.13725 1.16098 1.18545 1.23610 1.31933 1.34861 1.44491 1.63647 1.82297 1.85955 1.87941 1.93920 1.96407 22.14660 22.35987 22.41830 22.42687 22.43463 22.47284 22.53486 22.55121 22.61256 22.68478 31.40478 31.47721 41.48669 52.89268 52.91600 52.93004 52.95169 52.96476 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F F F O N N C C C C C C C C C C H H H -0.136770 -0.136637 -0.135576 -0.135529 -0.135222 -0.162504 -0.177857 -0.069532 -0.005481 0.182496 0.187382 0.185457 0.066759 0.066601 0.128182 -0.107999 -0.135722 -0.307577 0.270909 0.292358 0.266264 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F O N N C C C C C C C C C C -0.136770 -0.136637 -0.135576 -0.135529 -0.135222 -0.162504 -0.177857 -0.069532 -0.005481 0.182496 0.187382 0.185457 0.066759 0.066601 0.128182 0.162910 0.156636 -0.041313 0.00000 4.71230072e-01 -7.33637079e-03 -7.22901618e-01 1.69181125e+02 -8.09955034e-04 1.02307618e+02 -2.18596155e+00 2.50467277e-01 9.93970752e+01 -21.1477 -8.1131 -4.4596 -0.0009 -0.0008 -0.0008 4.5556 49.0326 51.4500 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.0685 49.0319 51.4391 119.1890 123.0000 124.8459 161.9113 174.1995 206.4888 237.7249 255.3353 261.2783 283.1747 283.6081 334.0879 370.6428 420.7149 421.6317 472.5699 536.7148 547.0941 578.7932 617.6720 628.9405 649.3389 653.9802 724.7184 726.0469 776.7008 778.2821 813.7725 863.7030 869.0739 924.6385 924.8004 984.8302 1032.1416 1073.9528 1077.1039 1103.5905 1205.7098 1220.0774 1237.5548 1273.8957 1357.7869 1364.7585 1377.7217 1443.8348 1447.3188 1461.0917 1497.3866 1599.6528 1622.1427 1628.1814 3236.8220 3258.1236 3268.0502 10.1825 10.3594 4.6974 18.1301 11.7816 10.5951 15.6996 7.1129 12.9738 9.6991 18.8352 14.1238 17.8974 11.3442 14.7481 12.6213 11.2942 16.0418 15.0133 10.1607 14.1507 4.0830 4.9710 12.0466 3.6990 11.4952 11.6165 1.2664 11.9743 9.6867 1.4884 6.5292 1.4285 10.1890 12.0327 3.4154 3.0911 13.5844 5.9130 1.5733 2.2347 6.0221 2.2876 2.6942 5.4533 12.0010 10.3044 4.2785 12.2576 12.0064 4.8257 12.0231 12.0293 12.7368 1.0918 1.0986 1.1101 0.0027 0.0147 0.0073 0.1517 0.1050 0.0973 0.2425 0.1272 0.3259 0.3229 0.7235 0.5681 0.8456 0.5376 0.9699 1.0216 1.1778 1.6802 1.9754 1.7245 2.4955 0.8059 1.1174 2.8076 0.9189 2.8966 3.5947 0.3933 4.2560 3.4570 0.5807 2.8697 0.6357 5.1325 6.0633 1.9517 1.9402 9.2313 4.0418 1.1290 1.9140 5.2816 2.0642 2.5760 5.9234 13.1698 11.5238 5.2551 15.1281 15.1014 6.3749 18.1267 18.6496 19.8937 6.7393 6.8710 6.9855 0.2353 0.6496 1.8899 0.0364 0.6888 1.1795 0.2958 1.7414 3.2978 2.3309 0.0316 2.1457 1.3692 4.2192 2.0742 0.0049 1.6123 0.0985 1.4793 0.9876 0.3009 0.3601 0.0418 0.0160 32.0448 10.0303 47.4268 29.0261 66.8728 17.9550 36.4836 1.2733 4.4622 48.4833 100.6262 101.5731 6.6534 0.8957 38.5576 47.2128 55.8988 42.3260 31.0256 319.9017 99.6360 0.0472 168.5969 63.7275 281.4259 76.9850 11.7178 0.0433 36.8905 240.0664 1.9105 2.8299 3.1467 9 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 0.13 -0.09 0.17 -0.13 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