Gaussian 09 GINC-KIMIK2098 CBGUSER 000137697 EM64L-G09RevD.01 11-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 195.09760959999994 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,6,13,14,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:22FFFO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s5;;s6s7;s6;s7;s9s10;s7;s4s5;s1s2s3s13;s8;s9;s10;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25878.inp" -scrdir="/scratch/" chk=000137697.chk nprocshared=8 mem=21GB #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 000137697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 12 13 14 14 14 13 6 13 18 8 9 8 10 12 15 11 16 11 17 19 20 21 22 14 1.3575 1.3575 1.3572 1.2263 1.3953 1.4003 1.0178 1.395 1.3949 1.3949 1.3949 1.4915 1.0878 1.3949 1.0811 1.3948 1.0868 1.0862 1.0953 1.0946 1.0953 1.5034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 6 13 5 5 8 8 8 10 6 6 7 6 6 11 7 7 11 9 9 10 7 7 7 20 20 21 4 4 5 1 1 1 2 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 18 18 8 9 9 10 12 12 7 15 15 11 16 16 11 17 17 10 19 19 20 21 22 21 22 22 5 14 14 2 3 13 3 13 13 128.1577 115.2567 116.5855 120.0461 119.9591 119.9948 120.0023 119.9988 119.999 119.995 120.1126 119.8924 120.0102 124.2681 115.7217 120.0086 120.7062 119.2851 119.9892 120.0725 119.9383 111.0674 110.0711 111.2358 108.7554 106.9833 108.6262 127.494 120.9021 111.6035 106.9016 106.7752 112.0373 106.7873 111.8946 112.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 18 18 6 6 18 18 5 5 9 9 5 5 8 8 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 16 16 7 7 17 17 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 14 14 14 14 14 14 8 9 8 9 4 14 4 14 7 15 7 15 11 16 11 16 6 15 6 15 11 17 11 17 20 21 22 20 21 22 10 19 10 19 9 19 9 19 1 2 3 1 2 3 179.9998 -0.0097 -0.047 179.9435 -0.2386 -179.9975 179.8087 0.0498 -180.0 0.1085 0.0095 -179.8821 -179.9953 -0.0197 -0.0048 179.9709 -0.0095 179.8823 -179.9795 -0.0877 0.0048 -179.8768 179.9748 0.0932 -32.992 87.5113 -152.038 147.038 -92.4588 27.992 0.0 179.9594 -179.9776 -0.0182 0.0 -179.9595 179.8832 -0.0762 -179.7774 -59.731 60.2036 -0.0004 120.0461 -120.0194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 26424 LenC2= 4545 LenP2D= 15594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.67D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00571 0.00724 0.01634 0.01685 0.01711 0.01753 0.02033 0.02147 0.02153 0.02156 0.02156 0.02157 0.02157 0.02160 0.03096 0.07114 0.07289 0.09719 0.10717 0.14593 0.15926 0.16000 0.16000 0.16001 0.16002 0.16071 0.16159 0.20230 0.22018 0.23037 0.23450 0.23774 0.24922 0.24999 0.25116 0.26659 0.27614 0.32238 0.33628 0.34221 0.34293 0.34345 0.35028 0.35167 0.35238 0.35629 0.36300 0.41133 0.41226 0.43141 0.44123 0.45399 0.46479 0.46621 0.46811 0.47393 0.51019 0.53550 0.54969 0.91140 RFO step: Lambda=-1.16874713D-06. 1 2 3 0.00151671 0.00000233 0.00000000 0.00000178 0.00000052 0.00000052 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 A35 A36 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 2.71110 2.64981 2.65023 2.37901 2.70109 2.60033 1.93712 2.68147 2.67962 2.67060 2.68249 2.86941 2.07656 2.66593 2.06177 2.66790 2.07123 2.06991 2.08640 2.09219 2.08542 2.94283 2.22872 2.02322 2.03125 2.03897 2.14172 2.10249 2.06459 2.10728 2.11117 2.11242 2.08905 2.08172 2.06562 2.09975 2.11781 2.10423 2.08498 2.09397 2.11699 2.07710 2.08909 1.95074 1.93618 1.94329 1.87299 1.88485 1.87231 2.24010 2.07399 1.96908 1.86032 1.86012 1.96862 1.87868 1.94524 1.94537 3.14015 0.00230 -0.00194 -3.13978 0.00231 3.13867 -3.13879 -0.00243 -3.14125 -0.00014 -0.00332 3.13779 3.13726 -0.00100 -0.00046 -3.13872 0.00685 -3.13426 -3.11672 0.02536 -0.00676 3.13403 3.11677 -0.02563 -0.54900 1.54066 -2.65867 2.61110 -1.58242 0.50143 0.00052 -3.13688 3.13874 0.00135 0.00316 3.14053 -3.13762 -0.00025 -3.14034 -1.04839 1.05105 0.00593 2.09788 -2.08586 -0.00013 0.00015 0.00011 0.00010 -0.00018 0.00016 0.00007 0.00013 0.00008 0.00004 0.00005 0.00009 0.00008 0.00008 0.00003 0.00009 0.00004 0.00004 0.00007 0.00004 0.00009 0.00033 0.00006 0.00002 -0.00008 -0.00015 0.00025 -0.00010 0.00002 -0.00005 0.00003 0.00007 -0.00002 -0.00005 0.00002 0.00000 -0.00002 -0.00007 0.00003 0.00004 0.00005 -0.00005 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00009 -0.00009 -0.00010 -0.00009 0.00017 -0.00003 0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00008 0.00008 -0.00009 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00009 0.00008 -0.00008 -0.00005 -0.00006 -0.00080 0.00056 0.00050 -0.00007 -0.00001 -0.00001 -0.00001 0.00006 0.00003 -0.00002 0.00002 0.00003 0.00003 -0.00003 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 0.00033 -0.00004 -0.00004 0.00008 -0.00010 0.00017 -0.00007 -0.00003 -0.00006 0.00008 0.00007 -0.00003 -0.00004 -0.00002 -0.00015 0.00017 -0.00004 0.00001 0.00002 0.00008 -0.00010 0.00001 -0.00006 -0.00002 -0.00001 -0.00001 0.00010 0.00001 0.00017 0.00013 -0.00030 0.00014 0.00013 0.00027 -0.00020 -0.00012 -0.00022 -0.00021 -0.00026 0.00011 0.00006 -0.00186 0.00202 -0.00218 0.00170 -0.00007 -0.00008 -0.00002 -0.00003 0.00005 0.00002 0.00000 -0.00004 0.00004 0.00004 0.00004 0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00153 -0.00160 -0.00161 -0.00153 -0.00160 -0.00160 0.00001 0.00000 0.00005 0.00003 0.00000 0.00002 0.00001 0.00003 0.00174 0.00203 0.00155 -0.00173 -0.00144 -0.00192 0.00054 -0.00045 -0.00040 0.00013 -0.00038 0.00034 0.00015 0.00015 0.00008 0.00010 0.00006 0.00019 0.00015 0.00019 0.00008 0.00024 0.00011 0.00005 0.00016 0.00007 0.00021 0.00045 0.00009 0.00027 -0.00036 -0.00024 0.00049 -0.00024 0.00011 -0.00012 0.00001 0.00015 -0.00001 -0.00014 0.00013 0.00025 -0.00038 -0.00023 0.00010 0.00012 0.00008 -0.00011 0.00003 -0.00007 0.00017 -0.00024 0.00009 0.00001 0.00005 -0.00033 0.00024 0.00009 -0.00041 -0.00045 0.00031 0.00010 0.00021 0.00018 0.00005 0.00007 0.00013 0.00014 -0.00041 0.00018 -0.00048 0.00010 -0.00004 0.00009 -0.00005 0.00007 0.00002 0.00014 0.00004 0.00016 0.00003 -0.00010 0.00012 -0.00001 0.00002 0.00004 -0.00008 -0.00005 0.00412 0.00430 0.00432 0.00421 0.00439 0.00441 0.00000 0.00005 -0.00012 -0.00007 -0.00003 -0.00008 -0.00006 -0.00011 0.00074 0.00057 0.00097 0.00021 0.00005 0.00045 -0.00026 0.00012 0.00010 0.00006 -0.00039 0.00033 0.00014 0.00021 0.00011 0.00009 0.00008 0.00023 0.00018 0.00015 0.00009 0.00020 0.00011 0.00008 0.00017 0.00008 0.00022 0.00078 0.00006 0.00022 -0.00028 -0.00034 0.00065 -0.00031 0.00009 -0.00018 0.00009 0.00022 -0.00004 -0.00018 0.00011 0.00011 -0.00021 -0.00026 0.00011 0.00015 0.00016 -0.00020 0.00004 -0.00013 0.00015 -0.00025 0.00008 0.00011 0.00006 -0.00016 0.00038 -0.00020 -0.00027 -0.00032 0.00058 -0.00009 0.00010 -0.00004 -0.00016 -0.00019 0.00024 0.00020 -0.00226 0.00220 -0.00266 0.00180 -0.00011 0.00001 -0.00007 0.00004 0.00007 0.00016 0.00003 0.00012 0.00006 -0.00005 0.00016 0.00004 -0.00001 0.00001 -0.00011 -0.00009 0.00258 0.00270 0.00271 0.00268 0.00280 0.00281 0.00002 0.00005 -0.00007 -0.00004 -0.00003 -0.00006 -0.00005 -0.00008 0.00248 0.00260 0.00252 -0.00151 -0.00139 -0.00147 2.71084 2.64993 2.65032 2.37907 2.70070 2.60066 1.93726 2.68167 2.67973 2.67069 2.68257 2.86964 2.07673 2.66608 2.06186 2.66810 2.07134 2.06998 2.08656 2.09228 2.08564 2.94361 2.22877 2.02345 2.03097 2.03863 2.14237 2.10218 2.06468 2.10710 2.11126 2.11263 2.08902 2.08154 2.06573 2.09985 2.11760 2.10397 2.08510 2.09411 2.11715 2.07689 2.08913 1.95061 1.93633 1.94304 1.87307 1.88495 1.87238 2.23994 2.07437 1.96887 1.86005 1.85980 1.96920 1.87859 1.94534 1.94534 3.13999 0.00211 -0.00170 -3.13958 0.00004 3.14087 -3.14145 -0.00063 -3.14136 -0.00014 -0.00339 3.13783 3.13733 -0.00085 -0.00042 -3.13859 0.00691 -3.13432 -3.11656 0.02540 -0.00676 3.13404 3.11666 -0.02572 -0.54642 1.54336 -2.65596 2.61378 -1.57963 0.50425 0.00054 -3.13683 3.13867 0.00130 0.00313 3.14047 -3.13767 -0.00033 -3.13786 -1.04579 1.05357 0.00442 2.09649 -2.08733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000075 0.006275 0.001517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.596292e-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 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 12 13 14 14 14 13 6 13 18 8 9 8 10 12 15 11 16 11 17 19 20 21 22 14 1.4347 1.4022 1.4024 1.2589 1.4294 1.376 1.0251 1.419 1.418 1.4132 1.4195 1.5184 1.0989 1.4107 1.091 1.4118 1.096 1.0953 1.1041 1.1071 1.1036 1.5573 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 6 13 5 5 8 8 8 10 6 6 7 6 6 11 7 7 11 9 9 10 7 7 7 20 20 21 4 4 5 1 1 1 2 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 18 18 8 9 9 10 12 12 7 15 15 11 16 16 11 17 17 10 19 19 20 21 22 21 22 22 5 14 14 2 3 13 3 13 13 127.696 115.9221 116.3819 116.8244 122.7113 120.4639 118.2926 120.7382 120.961 121.0326 119.6938 119.2736 118.3513 120.3066 121.3419 120.5638 119.4608 119.9754 121.2947 119.0091 119.6958 111.7692 110.9347 111.3423 107.3145 107.9939 107.2757 128.3486 118.8311 112.8197 106.5886 106.5771 112.7938 107.6407 111.4542 111.4618 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 13 13 18 18 6 6 18 18 5 5 9 9 5 5 8 8 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 16 16 7 7 17 17 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 14 14 14 14 14 8 9 8 9 4 14 4 14 7 15 7 15 11 16 11 16 6 15 6 15 11 17 11 17 20 21 22 20 21 22 10 19 10 19 9 19 9 19 1 2 3 1 2 179.9173 0.1321 -0.1109 -179.8962 0.1322 179.8326 -179.8395 -0.139 -179.9804 -0.0081 -0.19 179.7823 179.7515 -0.0575 -0.0261 -179.8352 0.3924 -179.5801 -178.5747 1.4529 -0.3871 179.5668 178.5775 -1.4686 -31.4556 88.2731 -152.3306 149.6051 -90.6662 28.7301 0.0298 -179.7299 179.8367 0.0771 0.1811 179.9391 -179.7726 -0.0145 -179.9284 -60.0683 60.2209 0.3398 120.1999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.09760959999994 AuxInfo=1/0/N:12,11,10,9,8,7,6,13,14,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:22FFFO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s5;;s6s7;s6;s7;s9s10;s7;s4s5;s1s2s3s13;s8;s9;s10;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.181058 0.000000 2.179058 2.179208 0.000000 3.510249 2.885166 2.891723 0.000000 2.528728 3.361611 3.363408 2.356954 0.000000 3.890919 4.640974 4.643362 3.011378 1.395308 0.000000 5.948133 6.956356 6.958576 5.349788 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13095 0.86128 1.02738 0.89923 1.40885 1.12325 1.41154 0.49228 0.29860 0.49974 1.13099 0.86125 1.03138 0.90149 1.31045 1.40463 1.21672 0.41934 0.48461 0.36362 1.13099 0.86125 1.03136 0.90148 1.30962 1.40527 1.21707 0.41879 0.48486 0.36378 1.13249 0.85916 0.97788 0.84819 1.32548 1.05509 1.01153 0.41444 0.19166 0.35872 1.15912 0.83111 0.82471 0.74950 0.98089 1.00749 1.14311 0.12223 0.18404 0.47696 1.17431 0.81403 0.76892 0.23757 0.82580 0.96476 0.82202 -0.10818 -0.21819 0.19550 1.17437 0.81400 0.76239 0.33591 0.91823 0.92699 0.75525 -0.22546 -0.18029 0.19906 1.17427 0.81400 0.74359 0.56053 0.92635 0.92575 0.81041 0.17684 0.23157 0.25931 1.17428 0.81406 0.75027 0.54714 0.95425 0.92946 0.77368 0.06188 0.11806 0.23510 1.17435 0.81404 0.75219 0.53778 0.94404 0.91979 0.77382 0.21713 0.05652 0.24312 1.17439 0.81405 0.75649 0.52379 0.92793 0.94923 0.74403 -0.03250 0.13101 0.24000 1.17415 0.81430 0.72534 0.71932 0.91166 0.91240 0.93372 0.19192 0.19692 0.23147 1.17436 0.81423 0.79178 0.20674 0.87761 0.87787 0.80089 0.12453 0.06124 0.16061 1.17467 0.81378 0.82757 0.25134 0.89088 0.75653 0.72247 0.10885 0.09106 0.07499 0.51940 0.24325 0.51177 0.18044 0.51996 0.23707 0.49176 0.16112 0.51994 0.24347 0.51385 0.26122 0.51150 0.24690 0.51333 0.25698 -4.0616 -2.6673 0.0593 4.8595 -80.8151 -76.8912 -82.9516 -2.6946 -0.1553 -0.0208 -0.5958 3.3281 -2.7323 -2.6946 -0.1553 -0.0208 -41.0994 1.6084 0.8698 -9.9653 -2.5432 0.1404 16.3829 -0.6733 -0.2650 0.4453 -3497.7491 -653.0751 -154.8703 -43.8748 3.4572 -60.2354 2.2288 -3.8512 -1.7422 -699.6786 -655.8124 -143.4891 -2.4183 0.0908 -2.7616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.09760959999994 AuxInfo=1/0/N:12,11,10,9,8,7,6,13,14,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:22FFFO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s5;;s6s7;s6;s7;s9s10;s7;s4s5;s1s2s3s13;s8;s9;s10;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274449 0.000000 2.274453 2.263836 0.000000 3.644488 2.941216 2.942612 0.000000 2.647324 3.428846 3.424077 2.372333 0.000000 4.040336 4.734368 4.728356 3.034541 1.429358 0.000000 6.056911 7.068214 7.060730 5.448106 3.739105 2.465411 0.000000 4.644640 5.755545 5.748371 4.426375 2.426321 1.418970 1.413220 0.000000 5.115790 5.328080 5.324732 2.953050 2.498875 1.417992 2.866462 2.462605 0.000000 6.808931 7.465460 7.461173 5.386268 4.245332 2.817765 1.419513 2.431845 2.460181 0.000000 6.409605 6.709757 6.706911 4.317466 3.762409 2.429160 2.458921 2.807395 1.410747 1.411793 0.000000 6.992535 8.251915 8.234927 6.887230 4.972652 3.858189 1.518427 2.548802 4.384691 2.557024 3.854346 0.000000 2.492876 2.447182 2.447469 1.258918 1.376037 2.518310 4.971152 3.744446 3.038849 5.237441 4.443720 6.289491 0.000000 1.434652 1.402220 1.402439 2.429154 2.445556 3.838194 6.178737 4.829668 4.570026 6.644429 5.962022 7.346944 1.557277 0.000000 4.262128 5.715756 5.708545 4.918886 2.627994 2.183068 2.173341 1.098866 3.454388 3.429180 3.906237 2.748721 4.001985 4.771066 0.000000 5.139311 4.942195 4.941821 2.243145 2.753368 2.182309 3.957484 3.451445 1.091040 3.453213 2.186724 5.475694 2.760613 4.308003 4.354641 0.000000 7.896333 8.541470 8.538637 6.400356 5.341305 3.913783 2.178708 3.426781 3.448437 1.096050 2.177322 2.761871 6.317114 7.737680 4.336887 4.354370 0.000000 2.104607 3.507427 3.501155 3.233758 1.025079 2.091620 3.952675 2.541227 3.385691 4.749379 4.520747 4.947072 2.048859 2.489782 2.289954 3.761475 5.825545 0.000000 7.281109 7.347571 7.347471 4.752710 4.656464 3.421331 3.447840 3.902727 2.165348 2.173732 1.095348 4.729191 5.127905 6.681277 5.001571 2.509566 2.502042 5.494612 0.000000 6.715979 8.095577 8.221308 7.123082 5.011985 4.122597 2.183596 2.724984 4.908109 3.428120 4.608669 1.104073 6.372981 7.253652 2.518806 5.978900 3.749551 4.786399 5.556412 0.000000 7.319605 8.750729 8.459920 7.320706 5.398266 4.343718 2.175481 3.069083 4.878685 3.093948 4.352491 1.107141 6.706247 7.717830 3.167798 5.948053 3.210566 5.328103 5.187843 1.781104 0.000000 7.952925 9.064343 9.167398 7.588615 5.828961 4.614854 2.177875 3.424272 4.901689 2.714436 4.106900 1.103556 7.099264 8.236559 3.748746 5.974606 2.506220 5.888948 4.807003 1.785940 1.780244 0.000000 1.6002282 0.3078984 0.2722032 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 26424 LenC2= 4512 LenP2D= 15437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.42D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -776.065105269088 -775.913174382539 0.151930886549 -776.233108960157 -0.319934577619 -776.094211916690 0.138897043467 -776.365630858419 -0.271418941729 -776.386586378310 -0.020955519890 -776.388519259682 -0.001932881372 -776.388649064295 -0.000129804613 -776.388666109471 -0.000017045176 -776.388644594368 0.000021515103 -776.388644595068 -0.000000000700 -776.388644897757 -0.000000302688 -776.388644915820 -0.000000018063 -776.388644926584 -0.000000010764 -776.388644927179 -0.000000000595 -776.388644927324 -0.000000000145 -776.388644927330 -0.000000000005 -776.388644927 17 7.739545481516e+02 -3.597006340156e+03 1.160579273736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59797062e+00 -1.04937873e+00 2.33353210e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.007027221 -0.056171014 -0.000246554 0.021310045 0.010945733 -0.036390670 0.021388717 0.011197575 0.036571576 0.003649254 0.045573091 0.000112753 0.021941957 -0.002933802 0.000108173 0.005406686 0.013354257 0.000714207 -0.006007482 -0.008530137 -0.002199393 0.002595605 -0.007847292 0.000094867 -0.005906570 0.026348507 -0.000049937 -0.008266792 0.010727179 0.000271019 -0.003070482 0.001347146 0.000735934 -0.005148380 -0.005857772 -0.003433309 -0.034675347 -0.035388777 -0.000225232 -0.005300869 0.014879719 -0.000005033 0.001238062 -0.007067113 -0.000427643 0.010765364 -0.001520327 -0.000188355 -0.006760864 -0.000785377 -0.000431893 0.002912583 -0.004646092 0.000021314 -0.000341033 0.006006752 -0.000123728 0.000960519 -0.006624080 -0.000649856 -0.004087596 -0.004521638 0.005910243 -0.005576156 0.001513462 -0.000168482 0.056171014 0.014630967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.405908038436 -776.405946915532 -0.000038877096 -776.405945437915 0.000001477617 -776.405947660463 -0.000002222548 -776.405947621370 0.000000039093 -776.405947694680 -0.000000073310 -776.405947695064 -0.000000000384 -776.405947695092 -0.000000000028 -776.405947695112 -0.000000000020 -776.405947695 9 7.728920609508e+02 -3.559012795140e+03 1.142330037685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.328558 -24.323079 -24.323072 -18.781454 -14.082154 -10.171334 -10.051893 -9.976559 -9.935983 -9.926667 -9.921647 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0.898512 0.921092 0.941601 0.953592 0.963402 0.973366 0.986849 1.014679 1.051315 1.058734 1.067744 1.077530 1.129238 1.138136 1.171833 1.195795 1.258493 1.275745 1.339520 1.373332 1.454414 1.665777 1.756306 1.821734 2.130769 22.224502 22.299153 22.434253 22.533354 22.545566 22.612014 22.638270 22.677735 22.763438 31.459270 41.512671 52.877898 52.898360 53.024657 37.167051 37.166437 37.167146 29.117062 22.044364 15.964706 15.956641 15.956799 15.956517 15.953794 15.955513 15.954373 15.955096 15.956009 3.294568 3.871189 3.871854 2.513337 2.134519 1.545384 1.775899 1.659850 2.232945 1.488690 2.146552 1.475608 1.983626 2.744130 2.663471 1.608524 1.466658 1.342567 1.523654 1.710816 2.988724 2.573065 2.807610 1.508930 1.087370 3.095500 1.404764 2.974881 2.910508 3.515738 1.183956 1.440742 1.461745 1.404551 1.554585 2.519149 1.192423 1.496442 2.206964 1.396083 1.791988 3.372190 3.440179 2.164088 2.768334 1.627118 1.831121 1.269560 2.428162 1.167005 1.240457 1.517369 1.415411 1.066203 1.780593 1.454736 1.194604 1.356063 1.402915 1.407606 1.234079 1.369494 2.073792 1.514404 1.532669 1.639020 1.765788 1.633515 1.536445 1.500949 1.417096 2.260329 2.074459 1.569094 1.780068 1.690491 1.712174 2.327274 1.598294 2.197182 2.615274 1.688550 1.798060 2.468447 2.251410 2.508610 2.151713 2.255451 3.045165 2.285018 2.272652 2.649670 2.654292 2.385768 2.853886 2.880490 3.160048 2.875056 2.946780 2.618936 3.285340 3.018650 3.146512 2.926222 2.900055 3.427558 3.026403 2.796443 2.939075 2.940784 3.015569 2.899432 3.317955 2.695716 2.750031 3.080322 2.857304 3.082216 3.083885 2.576001 2.769199 2.937719 3.681688 3.178213 5.068202 6.295976 6.332350 6.447411 57.405553 57.410658 57.381801 57.412631 57.407532 57.397001 57.388288 57.395461 57.382337 80.072363 105.844871 135.443163 135.438861 135.433692 7.728920609508D+02 PT682.500S 2017-07-11T21:40:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F F F O N C C C C C C C C C H H H H H H H H -0.153111 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156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.32856 -24.32308 -24.32307 -18.78145 -14.08215 -10.17133 -10.05189 -9.97656 -9.93598 -9.92667 -9.92165 -9.91767 -9.91744 -9.90702 -1.21061 -1.13387 -1.13362 -0.99530 -0.90361 -0.79607 -0.72763 -0.70989 -0.67736 -0.63894 -0.60665 -0.58031 -0.55594 -0.53629 -0.53314 -0.52967 -0.48760 -0.45667 -0.43044 -0.41902 -0.40959 -0.40908 -0.40474 -0.39918 -0.38837 -0.38572 -0.38038 -0.37488 -0.36943 -0.36335 -0.35567 -0.33984 -0.33242 -0.31898 -0.29231 -0.24790 -0.23746 -0.22105 -0.09549 -0.05369 -0.03316 0.00162 0.02437 0.04870 0.07209 0.07773 0.08614 0.08905 0.11691 0.12832 0.13194 0.14515 0.14917 0.15550 0.16813 0.18547 0.19323 0.21161 0.23141 0.23565 0.24159 0.24693 0.26152 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13103 0.86125 1.02989 0.91289 1.40126 1.09705 1.40856 0.50326 0.33006 0.50882 1.13105 0.86122 1.03363 0.91115 1.30791 1.39760 1.20067 0.42945 0.48772 0.37659 1.13105 0.86122 1.03363 0.91119 1.31130 1.39987 1.19494 0.43151 0.48915 0.37331 1.13256 0.85911 0.98013 0.86325 1.31589 1.02965 1.02012 0.42529 0.20490 0.37135 1.15914 0.83111 0.82560 0.75070 0.97459 1.00590 1.14051 0.11693 0.18336 0.47009 1.17439 0.81409 0.76675 0.28885 0.80136 0.95251 0.81823 -0.11275 -0.23340 0.20459 1.17444 0.81405 0.76070 0.37593 0.90685 0.91358 0.74782 -0.20970 -0.17690 0.20173 1.17432 0.81402 0.74393 0.58431 0.91783 0.91590 0.79967 0.17452 0.21611 0.26482 1.17434 0.81409 0.75087 0.56603 0.94549 0.91503 0.76745 0.07112 0.11697 0.23583 1.17439 0.81408 0.75204 0.55672 0.93733 0.90779 0.76672 0.20456 0.04913 0.24746 1.17442 0.81410 0.75644 0.53224 0.91568 0.94354 0.74387 -0.03920 0.12059 0.24302 1.17419 0.81433 0.72337 0.73322 0.90453 0.90122 0.92803 0.19756 0.19619 0.23241 1.17442 0.81428 0.79048 0.23599 0.86431 0.86646 0.79322 0.10594 0.05157 0.16652 1.17494 0.81370 0.82291 0.35107 0.85967 0.71948 0.69088 0.11090 0.08534 0.07211 0.51485 0.25660 0.50653 0.18850 0.51534 0.24772 0.48657 0.16434 0.51504 0.25317 0.50991 0.26381 0.50637 0.25265 0.50962 0.26063 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F F F O N C C C C C C C C C H H H H H H H H -0.184067 -0.136984 -0.137160 -0.202252 -0.457936 0.525378 0.491500 -0.605425 -0.357224 -0.410214 -0.204703 -0.805052 0.136814 0.299001 0.228542 0.304971 0.236940 0.349087 0.231789 0.226280 0.240975 0.229741 0.00000 -1.87094886e+00 -1.01690306e+00 1.27852851e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7555 -2.5847 0.0325 5.4126 -81.0604 -77.3544 -83.6033 -2.0288 -0.2831 -0.0807 -0.3877 3.3183 -2.9306 -2.0288 -0.2831 -0.0807 -56.3179 2.2187 1.1441 -14.7928 -2.9597 0.4417 15.8367 -0.8605 -0.2365 0.5840 -3588.1994 -691.0113 -161.3925 -12.9772 0.8773 -38.8869 1.4215 -5.7913 -2.6470 -723.9840 -680.0834 -151.9812 -4.1064 -0.9466 3.4424 0 -776.4059477 6.611E-9 1.281E-4 -0.288252,2.4670999,-2.1788478,-1.508331,-0.2104992,-0.0600267 C01 [X(C9H8F3N1O1)] -1.8709489 -1.0169031 0.0127853 @ 0.000117070 0.000109716 0.000006557 0.000117381 -0.000002839 -0.000108637 0.000058474 -0.000010692 0.000094155 -0.000029160 0.000098247 -0.000200908 -0.000413596 -0.000094100 -0.000083226 0.000469278 0.000112554 -0.000014824 0.000038344 0.000046842 -0.000027602 -0.000065275 0.000004447 -0.000047225 -0.000090309 0.000018578 0.000004726 -0.000106030 0.000014498 0.000040122 0.000010799 -0.000025855 0.000004638 0.000001075 -0.000089010 0.000068004 -0.000049988 0.000248124 0.000483417 -0.000070395 -0.000374992 -0.000141717 0.000008680 -0.000076975 -0.000002388 0.000013088 0.000028405 -0.000003782 -0.000043932 0.000006964 -0.000002167 0.000060559 -0.000060463 -0.000030816 0.000015191 0.000042103 -0.000002481 0.000055510 -0.000057171 -0.000003360 -0.000038304 0.000010803 0.000033179 -0.000058462 0.000050816 -0.000065667 195.09760959999994 AuxInfo=1/0/N:12,11,10,9,8,7,6,13,14,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:22FFFO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s5;;s6s7;s6;s7;s9s10;s7;s4s5;s1s2s3s13;s8;s9;s10;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000137697 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.09760959999994 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,6,13,14,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:22FFFO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s5;;s6s7;s6;s7;s9s10;s7;s4s5;s1s2s3s13;s8;s9;s10;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30755.inp" -scrdir="/scratch/" chk=000137697-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 000137697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000483 0.000128 0.150185 0.036794 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.350358e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 867.3847413204 156 368 156 52 52 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.09760959999994 AuxInfo=1/0/N:12,11,10,9,8,7,6,13,14,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:22FFFO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s5;;s6s7;s6;s7;s9s10;s7;s4s5;s1s2s3s13;s8;s9;s10;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274449 0.000000 2.274454 2.263836 0.000000 3.644487 2.941216 2.942613 0.000000 2.647324 3.428846 3.424077 2.372332 0.000000 4.040336 4.734369 4.728357 3.034541 1.429358 0.000000 6.056911 7.068214 7.060731 5.448105 3.739106 2.465410 0.000000 4.644640 5.755545 5.748371 4.426375 2.426321 1.418970 1.413220 0.000000 5.115789 5.328080 5.324732 2.953049 2.498875 1.417992 2.866462 2.462604 0.000000 6.808931 7.465461 7.461174 5.386268 4.245333 2.817765 1.419513 2.431845 2.460181 0.000000 6.409605 6.709758 6.706912 4.317466 3.762409 2.429160 2.458920 2.807395 1.410748 1.411793 0.000000 6.992534 8.251915 8.234927 6.887229 4.972652 3.858188 1.518427 2.548802 4.384691 2.557025 3.854346 0.000000 2.492876 2.447182 2.447469 1.258917 1.376037 2.518311 4.971152 3.744446 3.038849 5.237442 4.443720 6.289492 0.000000 1.434652 1.402220 1.402439 2.429154 2.445555 3.838195 6.178737 4.829667 4.570025 6.644430 5.962022 7.346944 1.557277 0.000000 4.262128 5.715756 5.708546 4.918886 2.627994 2.183068 2.173341 1.098866 3.454388 3.429180 3.906237 2.748721 4.001985 4.771065 0.000000 5.139311 4.942195 4.941821 2.243145 2.753368 2.182309 3.957484 3.451446 1.091040 3.453213 2.186725 5.475694 2.760613 4.308003 4.354641 0.000000 7.896332 8.541470 8.538637 6.400355 5.341305 3.913782 2.178707 3.426780 3.448437 1.096049 2.177321 2.761871 6.317114 7.737679 4.336887 4.354370 0.000000 2.104607 3.507427 3.501156 3.233758 1.025079 2.091620 3.952675 2.541227 3.385691 4.749380 4.520747 4.947072 2.048860 2.489782 2.289954 3.761475 5.825545 0.000000 7.281109 7.347572 7.347472 4.752710 4.656465 3.421331 3.447840 3.902727 2.165349 2.173732 1.095348 4.729192 5.127905 6.681277 5.001571 2.509567 2.502042 5.494612 0.000000 6.715979 8.095578 8.221308 7.123082 5.011986 4.122597 2.183596 2.724984 4.908109 3.428120 4.608668 1.104073 6.372982 7.253652 2.518806 5.978900 3.749550 4.786400 5.556412 0.000000 7.319605 8.750730 8.459921 7.320706 5.398267 4.343718 2.175482 3.069083 4.878686 3.093948 4.352491 1.107142 6.706248 7.717830 3.167799 5.948054 3.210567 5.328103 5.187844 1.781104 0.000000 7.952924 9.064343 9.167398 7.588614 5.828960 4.614853 2.177874 3.424271 4.901688 2.714435 4.106899 1.103556 7.099264 8.236558 3.748745 5.974606 2.506219 5.888948 4.807003 1.785940 1.780244 0.000000 C9H8F3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.09760959999994 AuxInfo=1/0/N:12,11,10,9,8,7,6,13,14,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:22FFFO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s5;;s6s7;s6;s7;s9s10;s7;s4s5;s1s2s3s13;s8;s9;s10;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6002283 0.3078983 0.2722032 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= 26424 LenC2= 4512 LenP2D= 15437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.42D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -776.074761618578 -775.731347084395 0.343414534183 -776.211731470813 -0.480384386418 -776.182685967982 0.029045502831 -776.375502554454 -0.192816586472 -776.402224921919 -0.026722367465 -776.405648169814 -0.003423247894 -776.405949175385 -0.000301005572 -776.405990756277 -0.000041580892 -776.405995786356 -0.000005030079 -776.405946472493 0.000049313863 -776.405946339772 0.000000132720 -776.405946607129 -0.000000267357 -776.405946686486 -0.000000079356 -776.405946710181 -0.000000023695 -776.405946712354 -0.000000002173 -776.405946712407 -0.000000000053 -776.405946712442 -0.000000000034 -776.405946712 18 7.728920709634e+02 -3.559012793155e+03 1.142330034159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929965. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.84D-15 1.45D-09 XBig12= 3.75D+02 1.47D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 8.76D+01 2.10D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 3.96D-01 9.68D-02. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 3.41D-04 2.79D-03. 52 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 6.76D-08 3.58D-05. 10 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 1.86D-11 7.23D-07. 3 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 3.21D-15 9.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.039 9.218 114.791 -0.243 -0.191 55.813 295.140 30.239 249.890 -0.181 0.007 87.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT795.900S 2017-07-11T21:44:27.000+02:00 -24.32856 -24.32308 -24.32307 -18.78145 -14.08215 -10.17133 -10.05189 -9.97656 -9.93598 -9.92667 -9.92165 -9.91767 -9.91744 -9.90702 -1.21061 -1.13388 -1.13362 -0.99530 -0.90361 -0.79607 -0.72763 -0.70989 -0.67736 -0.63894 -0.60665 -0.58031 -0.55594 -0.53629 -0.53314 -0.52967 -0.48760 -0.45667 -0.43044 -0.41902 -0.40959 -0.40908 -0.40474 -0.39918 -0.38837 -0.38572 -0.38038 -0.37488 -0.36943 -0.36335 -0.35567 -0.33984 -0.33242 -0.31898 -0.29231 -0.24790 -0.23746 -0.22105 -0.09549 -0.05369 -0.03316 0.00162 0.02437 0.04870 0.07209 0.07773 0.08614 0.08905 0.11691 0.12832 0.13195 0.14515 0.14917 0.15550 0.16813 0.18547 0.19323 0.21160 0.23141 0.23565 0.24159 0.24693 0.26152 0.26963 0.27978 0.28373 0.28931 0.31146 0.31687 0.32684 0.33520 0.34347 0.35358 0.36695 0.37243 0.38382 0.39648 0.40185 0.41221 0.42209 0.43521 0.44466 0.46610 0.47528 0.48742 0.52416 0.55171 0.57743 0.60624 0.62216 0.62878 0.63980 0.67819 0.70564 0.72187 0.73799 0.74903 0.75281 0.79636 0.81775 0.85565 0.85869 0.88029 0.89851 0.92109 0.94160 0.95359 0.96340 0.97337 0.98685 1.01468 1.05132 1.05873 1.06774 1.07753 1.12924 1.13814 1.17183 1.19579 1.25849 1.27575 1.33952 1.37333 1.45441 1.66578 1.75630 1.82174 2.13077 22.22450 22.29915 22.43425 22.53335 22.54557 22.61201 22.63827 22.67774 22.76344 31.45927 41.51267 52.87790 52.89836 53.02466 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F F F O N C C C C C C C C C H H H H H H H H -0.184066 -0.136983 -0.137160 -0.202249 -0.457923 0.525377 0.491501 -0.605430 -0.357226 -0.410211 -0.204705 -0.805052 0.136810 0.298995 0.228544 0.304972 0.236939 0.349084 0.231788 0.226280 0.240974 0.229741 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 F F F O N C C C C C C C C C -0.184066 -0.136983 -0.137160 -0.202249 -0.108839 0.525377 0.491501 -0.376886 -0.052254 -0.173272 0.027084 -0.108057 0.136810 0.298995 0.00000 -1.86672326e+00 -1.02458040e+00 1.72420464e-02 1.68038543e+02 9.21773884e+00 1.14791196e+02 -2.43493879e-01 -1.90605875e-01 5.58132287e+01 -5.5491 -0.0009 -0.0007 -0.0005 7.0052 10.6941 17.0614 48.5284 50.6738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1480 48.2018 50.5428 78.6878 106.6231 207.2365 214.5817 222.7349 244.9808 294.5637 297.5529 370.1951 409.7465 433.6677 448.0458 494.0709 514.4943 565.5361 582.7041 647.9425 695.0587 700.7353 723.8529 736.7258 807.5331 849.0560 879.4844 913.5101 927.6383 986.8642 997.8599 1000.8279 1008.8846 1038.8448 1048.3467 1097.1167 1104.2422 1186.7048 1189.3894 1224.9917 1281.5478 1321.0388 1387.1667 1399.7072 1418.5828 1471.5601 1475.9431 1488.6644 1542.1637 1605.3100 1623.3747 1647.8429 2980.3076 3062.3876 3091.2028 3106.0427 3131.4918 3155.7171 3198.9754 3505.9489 11.2637 4.4616 1.1113 5.6556 6.3915 3.9554 4.9225 8.4791 5.5951 8.8361 6.0975 6.5813 4.6587 5.4432 4.2448 12.6295 5.2761 3.4374 8.9925 11.6286 4.5601 2.3442 1.3363 6.7201 1.3831 7.8411 1.4180 3.3707 1.3905 6.1938 1.3327 1.7041 7.0720 12.4218 1.5694 4.1841 1.6444 2.0045 1.1195 2.9330 2.8156 1.4207 8.2988 1.2255 2.3542 1.3157 1.0615 2.0061 1.9515 4.6003 5.9287 9.4019 1.0387 1.0952 1.0997 1.0915 1.0880 1.0957 1.0954 1.0765 0.0015 0.0061 0.0017 0.0206 0.0428 0.1001 0.1335 0.2478 0.1978 0.4517 0.3181 0.5314 0.4608 0.6031 0.5021 1.8164 0.8229 0.6477 1.7990 2.8764 1.2980 0.6782 0.4125 2.1490 0.5314 3.3304 0.6462 1.6573 0.7050 3.5540 0.7818 1.0057 4.2411 7.8983 1.0163 2.9673 1.1814 1.6632 0.9331 2.5931 2.7245 1.4607 9.4086 1.4146 2.7913 1.6786 1.3624 2.6194 2.7345 6.9848 9.2055 15.0417 5.4360 6.0515 6.1915 6.2044 6.2859 6.4289 6.6046 7.7959 0.0393 0.7588 0.6262 1.7809 0.3814 10.0393 1.2213 8.2044 0.5553 3.5596 0.5655 1.6393 1.0953 11.7469 0.6013 12.2468 1.2401 2.6757 27.0670 4.7090 5.0281 24.5703 61.7946 5.8189 61.8027 45.9336 17.4619 8.2166 8.6856 1.9611 0.5238 20.6042 163.9731 256.5891 23.6163 208.4749 7.3878 55.6548 8.3626 36.2799 2.2298 6.0689 9.2248 13.3078 23.6391 21.1105 15.9322 83.6844 116.3305 5.9574 64.5332 315.7326 28.7351 20.2410 14.4791 16.1352 7.8342 19.0580 4.1746 45.2595 9 9 9 8 7 6 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