Gaussian 09 GINC-KIMIK2026 CBGUSER 000148458 EM64L-G09RevD.01 23-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 248.13541279999987 0 1 AuxInfo=1/0/N:9,11,10,12,7,8,17,15,18,16,13,14,3,1,4,2,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFFFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s5;s6;s1s11s13;s2s12s14;s3s9s13;s4s10s14;s9;s10;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6826.inp" -scrdir="/scratch/" chk=000148458.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 000148458 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 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 2 0 0 0 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 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 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 13 23 24 14 25 26 8 9 11 10 12 17 19 18 20 15 21 16 22 15 17 16 18 1.3407 1.3406 1.3407 1.3408 1.4106 1.0114 1.0113 1.4106 1.0113 1.0113 1.4468 1.3948 1.3949 1.3948 1.3948 1.3948 1.0865 1.3948 1.0865 1.3948 1.0864 1.3949 1.0864 1.3947 1.3949 1.3949 1.3947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 A42 13 13 23 14 14 25 8 8 9 7 7 10 7 7 17 8 8 18 7 7 15 8 8 16 5 5 15 6 6 16 1 1 11 2 2 12 3 3 9 4 4 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 23 24 24 25 26 26 9 11 11 10 12 12 17 19 19 18 20 20 15 21 21 16 22 22 15 17 17 16 18 18 11 13 13 12 14 14 9 13 13 10 14 14 119.9537 119.9512 120.095 119.955 119.947 120.0978 120.0255 119.9726 120.0019 120.0255 119.9705 120.004 119.9963 122.6162 117.3629 119.9934 122.6209 117.361 120.0 122.6312 117.3437 120.0048 122.6387 117.3316 120.0134 119.9856 120.001 120.0066 119.9919 120.0015 119.4873 120.5136 119.999 119.4968 120.515 119.9882 119.4883 120.5098 120.0018 119.4877 120.5042 120.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 23 23 24 24 25 25 26 26 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 19 19 8 8 20 20 7 7 21 21 8 8 22 22 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 15 17 15 17 16 18 16 18 10 12 10 12 17 19 17 19 15 21 15 21 18 20 18 20 16 22 16 22 3 13 3 13 4 14 4 14 1 13 1 13 2 14 2 14 1 11 1 11 3 9 3 9 2 12 2 12 4 10 4 10 -179.9569 0.0519 -0.051 179.9578 -179.9484 0.0756 -0.0781 179.9459 -29.9861 149.9695 149.9753 -30.0692 179.9659 -1.8881 0.0046 178.1506 -179.9555 -1.8276 0.0058 178.1338 179.9717 -1.8883 0.0162 178.1562 -179.9626 -1.8277 -0.007 178.1278 179.9386 -0.0046 1.6969 -178.2463 179.9446 -0.0174 1.7085 -178.2536 -179.9811 -0.0162 1.7937 -178.2414 -179.9717 -0.0009 1.7962 -178.233 -0.0105 -179.975 179.9807 0.0162 0.0428 179.9854 -179.9484 -0.0058 -0.0058 -179.9763 179.9702 -0.0003 0.0239 179.9855 -179.9521 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6659 LenP2D= 22337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.19D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01294 0.01552 0.01552 0.01552 0.01554 0.01923 0.01924 0.01965 0.01965 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02158 0.02160 0.02161 0.02161 0.02162 0.02233 0.14568 0.15947 0.15988 0.15990 0.15990 0.16000 0.16000 0.16000 0.18158 0.22953 0.23477 0.23516 0.23517 0.24950 0.24997 0.24998 0.24998 0.25000 0.25000 0.25000 0.25000 0.25051 0.35220 0.35225 0.35228 0.35822 0.38466 0.39201 0.42258 0.42261 0.42432 0.42901 0.43908 0.45326 0.45741 0.45754 0.45758 0.45786 0.46478 0.46485 0.46489 0.46490 0.46494 0.46499 0.46838 0.56779 0.57040 0.57054 0.57068 RFO step: Lambda=-5.06250389D-07. 1 2 3 0.00263247 0.00000287 0.00000000 0.00000187 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A37 A38 A39 A40 A41 A42 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.67904 2.67904 2.67904 2.67905 2.61371 1.91907 1.91907 2.61371 1.91907 1.91907 2.80642 2.69128 2.69127 2.69128 2.69127 2.63700 2.06645 2.63700 2.06645 2.63700 2.06645 2.63701 2.06645 2.68107 2.68107 2.68107 2.68107 2.09434 2.09433 2.09451 2.09434 2.09434 2.09451 2.11382 2.11380 2.05557 2.11382 2.11380 2.05557 2.09210 2.11790 2.07256 2.09210 2.11790 2.07256 2.09210 2.11789 2.07257 2.09211 2.11788 2.07257 2.14784 2.14784 1.98750 2.14784 2.14784 1.98750 2.08974 2.02382 2.16953 2.08974 2.02382 2.16953 2.08974 2.02382 2.16952 2.08974 2.02382 2.16953 -3.13889 0.00274 0.00254 -3.13901 -3.13886 0.00278 0.00250 -3.13904 -0.51580 2.62584 2.62584 -0.51570 3.13787 -0.04207 -0.00377 3.09948 3.13786 -0.04211 -0.00369 3.09953 3.13787 -0.04207 -0.00377 3.09948 3.13786 -0.04211 -0.00369 3.09953 3.13341 0.00793 0.02917 -3.09630 3.13341 0.00794 0.02917 -3.09630 3.13335 0.00790 0.02914 -3.09631 3.13334 0.00790 0.02913 -3.09631 0.01160 3.13761 -3.13003 -0.00402 0.01151 3.13754 -3.13004 -0.00401 0.01162 3.13762 -3.13002 -0.00402 0.01150 3.13753 -3.13004 -0.00402 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00007 0.00001 0.00007 0.00001 0.00007 0.00001 0.00007 0.00001 -0.00009 -0.00009 -0.00009 -0.00009 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00004 0.00005 -0.00009 0.00004 0.00005 -0.00009 0.00004 0.00006 -0.00009 0.00004 0.00006 -0.00009 0.00004 0.00006 -0.00009 0.00004 0.00006 -0.00009 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00014 0.00015 0.00014 0.00014 0.00029 -0.00002 -0.00002 0.00029 -0.00002 -0.00002 -0.00059 -0.00010 -0.00011 -0.00010 -0.00011 0.00008 -0.00002 0.00008 -0.00003 0.00008 -0.00002 0.00008 -0.00002 -0.00032 -0.00032 -0.00032 -0.00032 -0.00008 -0.00008 0.00016 -0.00008 -0.00008 0.00016 0.00004 0.00001 -0.00005 0.00004 0.00000 -0.00005 -0.00001 0.00029 -0.00028 -0.00001 0.00029 -0.00028 -0.00001 0.00028 -0.00028 -0.00001 0.00029 -0.00028 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00034 0.00034 -0.00001 -0.00034 0.00034 -0.00001 -0.00034 0.00034 -0.00001 -0.00034 0.00034 -0.00001 0.00009 0.00011 0.00014 0.00016 0.00008 0.00010 0.00016 0.00017 0.00150 0.00153 0.00153 0.00155 -0.00010 -0.00001 -0.00012 -0.00003 -0.00006 -0.00001 -0.00004 0.00001 -0.00010 -0.00001 -0.00012 -0.00004 -0.00006 -0.00001 -0.00004 0.00001 -0.00022 0.00018 -0.00032 0.00008 -0.00022 0.00018 -0.00032 0.00008 -0.00026 0.00015 -0.00032 0.00009 -0.00026 0.00016 -0.00032 0.00010 0.00032 -0.00008 0.00030 -0.00010 0.00031 -0.00009 0.00032 -0.00007 0.00032 -0.00009 0.00030 -0.00011 0.00031 -0.00008 0.00033 -0.00006 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00022 0.00011 0.00013 0.00011 0.00013 0.00006 0.00002 0.00006 0.00002 0.00006 0.00000 0.00006 0.00000 -0.00005 -0.00004 -0.00005 -0.00004 -0.00010 -0.00010 0.00020 -0.00010 -0.00010 0.00020 0.00015 0.00023 -0.00038 0.00015 0.00023 -0.00037 0.00020 0.00028 -0.00048 0.00020 0.00028 -0.00048 0.00020 0.00030 -0.00050 0.00020 0.00030 -0.00050 0.00007 0.00007 -0.00014 0.00007 0.00007 -0.00014 -0.00016 0.00011 0.00006 -0.00016 0.00011 0.00006 -0.00016 0.00011 0.00006 -0.00016 0.00011 0.00006 -0.00023 -0.00029 -0.00020 -0.00026 -0.00024 -0.00031 -0.00019 -0.00025 0.00270 0.00259 0.00260 0.00249 0.00023 0.00003 0.00033 0.00012 0.00020 0.00007 0.00011 -0.00003 0.00024 0.00002 0.00034 0.00013 0.00021 0.00007 0.00011 -0.00003 0.00047 -0.00050 0.00066 -0.00032 0.00047 -0.00051 0.00066 -0.00032 0.00060 -0.00042 0.00072 -0.00031 0.00062 -0.00043 0.00073 -0.00032 -0.00078 0.00021 -0.00072 0.00027 -0.00068 0.00026 -0.00073 0.00020 -0.00080 0.00021 -0.00073 0.00027 -0.00068 0.00027 -0.00074 0.00020 0.00011 0.00011 0.00011 0.00011 0.00024 -0.00002 -0.00003 0.00024 -0.00003 -0.00002 -0.00037 0.00001 0.00002 0.00001 0.00002 0.00014 -0.00001 0.00014 -0.00001 0.00013 -0.00002 0.00013 -0.00002 -0.00037 -0.00036 -0.00036 -0.00036 -0.00018 -0.00018 0.00036 -0.00018 -0.00018 0.00036 0.00019 0.00023 -0.00042 0.00019 0.00023 -0.00042 0.00019 0.00057 -0.00076 0.00019 0.00057 -0.00076 0.00019 0.00058 -0.00078 0.00019 0.00059 -0.00078 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 -0.00049 0.00045 0.00005 -0.00049 0.00045 0.00005 -0.00050 0.00045 0.00005 -0.00050 0.00045 0.00005 -0.00014 -0.00019 -0.00005 -0.00010 -0.00016 -0.00021 -0.00003 -0.00008 0.00420 0.00412 0.00412 0.00404 0.00013 0.00001 0.00021 0.00009 0.00015 0.00006 0.00007 -0.00002 0.00014 0.00001 0.00021 0.00009 0.00015 0.00006 0.00007 -0.00002 0.00025 -0.00032 0.00034 -0.00024 0.00025 -0.00033 0.00034 -0.00024 0.00034 -0.00027 0.00040 -0.00021 0.00035 -0.00027 0.00041 -0.00022 -0.00046 0.00013 -0.00042 0.00017 -0.00037 0.00017 -0.00041 0.00013 -0.00048 0.00012 -0.00043 0.00017 -0.00037 0.00019 -0.00041 0.00014 2.67915 2.67915 2.67915 2.67915 2.61395 1.91905 1.91905 2.61395 1.91905 1.91905 2.80605 2.69129 2.69129 2.69129 2.69129 2.63714 2.06644 2.63714 2.06644 2.63714 2.06643 2.63714 2.06643 2.68071 2.68071 2.68071 2.68071 2.09416 2.09416 2.09487 2.09416 2.09416 2.09487 2.11401 2.11403 2.05514 2.11401 2.11403 2.05514 2.09229 2.11847 2.07180 2.09229 2.11847 2.07180 2.09229 2.11847 2.07180 2.09229 2.11847 2.07180 2.14787 2.14787 1.98745 2.14787 2.14787 1.98745 2.08925 2.02427 2.16958 2.08925 2.02427 2.16958 2.08924 2.02427 2.16958 2.08924 2.02427 2.16958 -3.13903 0.00255 0.00249 -3.13911 -3.13902 0.00257 0.00247 -3.13912 -0.51160 2.62996 2.62996 -0.51167 3.13800 -0.04206 -0.00356 3.09957 3.13801 -0.04205 -0.00362 3.09951 3.13800 -0.04206 -0.00356 3.09957 3.13800 -0.04205 -0.00362 3.09951 3.13366 0.00761 0.02951 -3.09654 3.13366 0.00761 0.02952 -3.09654 3.13370 0.00763 0.02954 -3.09653 3.13370 0.00763 0.02954 -3.09653 0.01115 3.13774 -3.13044 -0.00385 0.01114 3.13772 -3.13046 -0.00388 0.01115 3.13774 -3.13045 -0.00385 0.01113 3.13772 -3.13046 -0.00388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000040 0.009309 0.002633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.777778e-07 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 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 13 23 24 14 25 26 8 9 11 10 12 17 19 18 20 15 21 16 22 15 17 16 18 1.4177 1.4177 1.4177 1.4177 1.3831 1.0155 1.0155 1.3831 1.0155 1.0155 1.4851 1.4242 1.4242 1.4242 1.4242 1.3954 1.0935 1.3954 1.0935 1.3954 1.0935 1.3954 1.0935 1.4188 1.4188 1.4188 1.4188 -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 = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A37 A38 A39 A40 A41 A42 13 13 23 14 14 25 8 8 9 7 7 10 7 7 17 8 8 18 7 7 15 8 8 16 5 5 15 6 6 16 1 1 11 2 2 12 3 3 9 4 4 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 23 24 24 25 26 26 9 11 11 10 12 12 17 19 19 18 20 20 15 21 21 16 22 22 15 17 17 16 18 18 11 13 13 12 14 14 9 13 13 10 14 14 119.9967 119.9965 120.0067 119.9966 119.9967 120.0067 121.113 121.1116 117.7754 121.1131 121.1116 117.7753 119.8688 121.3466 118.749 119.8687 121.3466 118.749 119.8687 121.346 118.7496 119.8688 121.3458 118.7497 123.0621 123.0623 113.8756 123.0622 123.0622 113.8756 119.7332 115.9561 124.3047 119.7332 115.9562 124.3047 119.7333 115.9561 124.3046 119.7333 115.9561 124.3047 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 23 23 24 24 25 25 26 26 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 19 19 8 8 20 20 7 7 21 21 8 8 22 22 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 15 17 15 17 16 18 16 18 10 12 10 12 17 19 17 19 15 21 15 21 18 20 18 20 16 22 16 22 3 13 3 13 4 14 4 14 1 13 1 13 2 14 2 14 1 11 1 11 3 9 3 9 2 12 2 12 4 10 4 -179.8452 0.157 0.1457 -179.8521 -179.8435 0.1595 0.1433 -179.8538 -29.553 150.4497 150.4496 -29.5477 179.7866 -2.4105 -0.216 177.5869 179.786 -2.4128 -0.2114 177.5898 179.7866 -2.4104 -0.216 177.587 179.7859 -2.4129 -0.2115 177.5897 179.5313 0.4546 1.6716 -177.4052 179.5314 0.4548 1.6715 -177.4051 179.5278 0.4525 1.6696 -177.4057 179.5274 0.4524 1.6692 -177.4057 0.6648 179.7718 -179.3372 -0.2303 0.6597 179.7681 -179.3382 -0.2299 0.666 179.7726 -179.3367 -0.2301 0.659 179.7672 -179.3383 -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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.13541279999987 AuxInfo=1/0/N:9,11,10,12,7,8,17,15,18,16,13,14,3,1,4,2,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFFFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s5;s6;s1s11s13;s2s12s14;s3s9s13;s4s10s14;s9;s10;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.057534 0.000000 4.749895 8.328442 0.000000 8.328526 4.749869 7.061207 0.000000 2.781855 8.727627 2.781318 8.729392 0.000000 8.727627 2.781855 8.729303 2.781244 9.847200 0.000000 3.635286 4.823778 3.635122 4.824417 4.200200 5.647000 0.000000 4.823791 3.635269 4.824330 3.635197 5.647000 4.200200 1.446800 0.000000 4.130385 6.003542 2.362998 5.110637 3.705197 6.458936 1.394786 2.461339 0.000000 6.003547 4.130362 5.110541 2.363084 6.458931 3.705189 2.461339 1.394786 2.910518 0.000000 2.363022 5.108379 4.130210 6.003365 3.705288 6.457817 1.394894 2.460777 2.415957 3.676943 0.000000 5.108341 2.363131 6.003139 4.130249 6.457710 3.705368 2.460655 1.394783 3.676803 2.415886 2.908793 0.000000 2.375220 7.380313 2.375266 7.381915 1.410600 8.436600 2.789600 4.236400 2.415968 5.080069 2.415807 5.078871 0.000000 7.380352 2.375290 7.381790 2.375168 8.436600 1.410600 4.236400 2.789600 5.080046 2.415920 5.079008 2.415907 7.026000 0.000000 1.340694 6.457275 3.643128 7.186704 2.429679 7.832454 2.415946 3.739316 2.789727 4.836752 1.394800 4.281540 1.394747 6.442456 0.000000 6.457272 1.340588 7.186665 3.643241 7.832473 2.429740 3.739347 2.415994 4.836801 2.789811 4.281625 1.394900 6.442456 1.394915 5.665159 0.000000 3.643224 7.186258 1.340652 6.459665 2.429465 7.833353 2.415807 3.739636 1.394800 4.283149 2.789595 4.836182 1.394894 6.443247 2.415912 6.095542 0.000000 7.186210 3.643129 6.459599 1.340762 7.833338 2.429417 3.739613 2.415772 4.283164 1.394800 4.836270 2.789522 6.443252 1.394749 6.095466 2.415938 5.666628 0.000000 5.215791 6.210145 2.562292 4.565898 4.553796 6.236877 2.181662 2.725589 1.086519 2.676491 3.417297 4.021968 3.381920 4.939106 3.875136 4.965961 2.125816 3.955625 0.000000 6.210217 5.215719 4.565898 2.562292 6.236962 4.553695 2.725649 2.181671 2.676579 1.086473 4.022173 3.417199 4.939238 3.381781 4.965971 3.875171 3.955673 2.125757 2.191271 0.000000 2.561957 4.562863 5.215538 6.209091 4.553736 6.235034 2.181853 2.724844 3.417303 4.021611 1.086448 2.674482 3.381552 4.937423 2.125546 3.953476 3.874918 4.964758 4.345472 4.569667 0.000000 4.562947 2.561962 6.208949 5.215549 6.235029 4.553730 2.724811 2.181811 4.021544 3.417261 2.674534 1.086428 4.937362 3.381586 3.953522 2.125485 4.964775 3.874820 4.569536 4.345430 2.189059 0.000000 3.793032 9.448961 2.461336 9.061258 1.011408 10.389307 4.785955 6.214026 4.021291 6.878585 4.517326 7.138997 2.106521 8.984486 3.342498 8.486510 2.633733 8.268511 4.689652 6.523377 5.441340 7.005163 0.000000 2.462170 9.059338 3.792392 9.450259 1.011299 10.389034 4.786150 6.214063 4.517314 7.140031 4.021616 6.877452 2.106407 8.984284 2.634101 8.267552 3.342270 8.487090 5.441439 7.006809 4.689849 6.521676 1.752552 0.000000 9.448936 3.792905 9.061166 2.461331 10.389295 1.011279 6.214009 4.785933 6.878582 4.021301 7.139093 4.517326 8.984484 2.106430 8.486464 3.342482 8.268506 2.633740 6.523286 4.689590 7.005157 5.441247 10.866809 10.988245 0.000000 9.059267 2.462043 9.450062 3.792334 10.388941 1.011316 6.213971 4.786061 7.139932 4.517249 6.877464 4.021606 8.984180 2.106378 8.267461 2.634008 8.487014 3.342180 7.006617 5.441304 6.521598 4.689727 10.988161 10.866281 1.752482 0.000000 0.8553615 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-0.06637 0.68432 0.23769 -0.15605 0.35779 -0.26078 -0.18174 0.05154 0.28361 0.33321 0.10989 0.15719 0.10197 -0.17055 0.11994 0.08431 0.46350 0.46390 0.00591 0.03907 0.24475 -0.31814 -0.02020 0.01909 -0.02299 0.00907 -0.01011 -0.02489 0.02032 0.00805 0.00541 -0.01057 0.00202 0.01651 -0.01836 -0.01619 0.00475 0.00618 -0.02128 -0.02965 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13091 0.86137 1.02274 0.91014 1.35711 1.20245 1.38707 0.44876 0.36918 0.48686 1.13091 0.86137 1.02274 0.91012 1.35711 1.20249 1.38708 0.44872 0.36913 0.48684 1.13091 0.86137 1.02274 0.91013 1.35692 1.20282 1.38692 0.44864 0.36934 0.48679 1.13091 0.86137 1.02274 0.91015 1.35688 1.20279 1.38694 0.44866 0.36939 0.48683 1.15900 0.83147 0.80647 0.75885 0.93381 1.00946 1.21533 0.19844 0.23697 0.55277 1.15900 0.83147 0.80647 0.75880 0.93382 1.00950 1.21533 0.19843 0.23695 0.55275 1.17423 0.81385 0.75323 0.37801 0.92248 0.91785 0.81819 -0.14619 -0.31192 0.15891 1.17423 0.81385 0.75324 0.37792 0.92250 0.91788 0.81821 -0.14623 -0.31188 0.15886 1.17425 0.81400 0.74262 0.58053 0.91181 0.93867 0.81563 0.13953 0.21337 0.24264 1.17425 0.81400 0.74263 0.58050 0.91181 0.93869 0.81564 0.13948 0.21338 0.24263 1.17425 0.81400 0.74265 0.58046 0.91182 0.93867 0.81558 0.13934 0.21324 0.24256 1.17425 0.81400 0.74265 0.58047 0.91180 0.93870 0.81560 0.13939 0.21321 0.24256 1.17428 0.81405 0.75895 0.32650 0.83349 0.93603 0.85234 -0.02790 0.07657 0.20065 1.17428 0.81405 0.75895 0.32652 0.83349 0.93603 0.85232 -0.02789 0.07657 0.20065 1.17428 0.81394 0.77042 0.24196 0.91937 0.76249 0.88504 0.01988 0.00644 0.18262 1.17428 0.81394 0.77041 0.24206 0.91935 0.76248 0.88501 0.01992 0.00655 0.18265 1.17428 0.81394 0.77043 0.24198 0.91915 0.76271 0.88499 0.01981 0.00653 0.18253 1.17428 0.81394 0.77043 0.24196 0.91915 0.76270 0.88500 0.01979 0.00648 0.18252 0.51509 0.22160 0.51511 0.22156 0.51513 0.22154 0.51514 0.22153 0.49227 0.18215 0.49233 0.18214 0.49233 0.18211 0.49233 0.18213 0.0001 -0.0013 0.0013 0.0018 -72.7315 -104.7063 -105.0383 -0.0043 -0.0431 0.0008 21.4272 -10.5476 -10.8796 -0.0043 -0.0431 0.0008 0.0134 -0.0282 0.0031 -0.0003 0.0099 0.0337 -0.0016 0.0078 0.0041 3.6409 -4029.5602 -1199.6980 -181.1648 -0.0484 -1.2413 -0.0326 0.0023 0.0355 -0.0003 -1211.5898 -1035.3465 -225.7945 0.0084 -0.0366 -0.0063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.13541279999987 AuxInfo=1/0/N:9,11,10,12,7,8,17,15,18,16,13,14,3,1,4,2,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFFFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s5;s6;s1s11s13;s2s12s14;s3s9s13;s4s10s14;s9;s10;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.311861 0.000000 4.808924 8.574875 0.000000 8.574879 4.808924 7.312000 0.000000 2.796237 8.962421 2.796241 8.962515 0.000000 8.962421 2.796240 8.962516 2.796238 10.061326 0.000000 3.736980 4.966611 3.736986 4.966638 4.288116 5.773210 0.000000 4.966613 3.736979 4.966636 3.736987 5.773210 4.288116 1.485094 0.000000 4.200771 6.179457 2.432988 5.291323 3.755665 6.622350 1.424165 2.533679 0.000000 6.179459 4.200771 5.291322 2.432990 6.622348 3.755664 2.533680 1.424165 3.021611 0.000000 2.432988 5.291224 4.200774 6.179461 3.755665 6.622284 1.424159 2.533657 2.438611 3.781950 0.000000 5.291225 2.432986 6.179460 4.200774 6.622286 3.755665 2.533657 1.424160 3.781950 2.438611 3.021525 0.000000 2.404870 7.639037 2.404869 7.639110 1.383116 8.678210 2.905000 4.390094 2.488321 5.269031 2.488323 5.268980 0.000000 7.639039 2.404870 7.639110 2.404870 8.678210 1.383116 4.390095 2.905001 5.269031 2.488322 5.268979 2.488323 7.295095 0.000000 1.417689 6.645677 3.666820 7.356804 2.463120 7.993113 2.440273 3.806553 2.783234 4.936411 1.395443 4.394548 1.418762 6.628586 0.000000 6.645679 1.417687 7.356804 3.666821 7.993115 2.463121 3.806555 2.440275 4.936412 2.783235 4.394548 1.395443 6.628587 1.418761 5.778050 0.000000 3.666820 7.356775 1.417688 6.645783 2.463123 7.993166 2.440278 3.806569 1.395442 4.394628 2.783237 4.936393 1.418761 6.628627 2.378067 6.190875 0.000000 7.356777 3.666819 6.645781 1.417690 7.993164 2.463121 3.806569 2.440277 4.394627 1.395442 4.936392 2.783236 6.628626 1.418761 6.190873 2.378067 5.778125 0.000000 5.292682 6.369374 2.638798 4.740287 4.609923 6.390770 2.200984 2.781357 1.093516 2.773936 3.445207 4.109168 3.455631 5.113287 3.875410 5.049382 2.147303 4.063723 0.000000 6.369379 5.292682 4.740287 2.638798 6.390768 4.609921 2.781359 2.200984 2.773937 1.093516 4.109169 3.445208 5.113288 3.455632 5.049382 3.875411 4.063724 2.147303 2.283147 0.000000 2.638806 4.740138 5.292687 6.369333 4.609929 6.390640 2.200975 2.781315 3.445207 4.109130 1.093518 2.773806 3.455639 5.113183 2.147311 4.063592 3.875415 5.049316 4.377654 4.640406 0.000000 4.740136 2.638807 6.369328 5.292688 6.390639 4.609932 2.781311 2.200973 4.109126 3.445206 2.773803 1.093518 5.113181 3.455640 4.063589 2.147313 5.049312 3.875414 4.640401 4.377653 2.282965 0.000000 3.811689 9.685634 2.463821 9.297172 1.015529 10.605587 4.875811 6.342207 4.074143 7.044420 4.570348 7.305353 2.085369 9.227944 3.373451 8.647397 2.682754 8.433171 4.749046 6.681528 5.500137 7.162106 0.000000 2.463809 9.297062 3.811694 9.685691 1.015529 10.605552 4.875804 6.342195 4.570344 7.305388 4.074136 7.044346 2.085367 9.227917 2.682746 8.433102 3.373451 8.647415 5.500129 7.162200 4.749045 6.681396 1.759007 0.000000 9.685635 3.811692 9.297166 2.463814 10.605583 1.015529 6.342205 4.875808 7.044416 4.074139 7.305351 4.570346 9.227941 2.085368 8.647394 3.373451 8.433167 2.682750 6.681522 4.749041 7.162110 5.500138 11.085421 11.207004 0.000000 9.297069 2.463817 9.685692 3.811691 10.605556 1.015529 6.342199 4.875808 7.305390 4.570346 7.044351 4.074141 9.227921 2.085368 8.433106 2.682751 8.647418 3.373451 7.162200 5.500130 6.681405 4.749052 11.207010 11.085366 1.759006 0.000000 0.8408847 0.1874313 0.1570437 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6629 LenP2D= 22041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -969.604178151286 -969.614467870162 -0.010289718876 -969.807484693291 -0.193016823129 -969.825805454110 -0.018320760819 -969.844949201360 -0.019143747250 -969.847853262139 -0.002904060779 -969.847895637253 -0.000042375114 -969.847902573105 -0.000006935852 -969.847888512522 0.000014060583 -969.847888531082 -0.000000018559 -969.847888631139 -0.000000100057 -969.847888641520 -0.000000010381 -969.847888649221 -0.000000007701 -969.847888649311 -0.000000000090 -969.847888649298 0.000000000014 -969.847888649 15 9.665906718857e+02 -4.789807232113e+03 1.598471924620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.89936939e-05 -5.00537572e-04 5.15129182e-04 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 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.031176989 0.039794289 -0.011243395 -0.031204763 0.039856439 0.011261550 0.031224897 -0.039798782 0.011228648 -0.031172004 -0.039730729 -0.011213597 -0.012464752 -0.000048718 0.000005611 0.012518803 0.000056314 0.000030681 -0.002796268 0.000073632 -0.000121579 0.002850488 -0.000001848 0.000117431 0.014204704 -0.015190404 0.003967833 -0.014223110 -0.015161954 -0.003980106 0.014277976 0.015099889 -0.003979252 -0.014441071 0.015206854 0.003990260 0.059088719 -0.000129371 0.000010780 -0.059077676 0.000107125 0.000020454 -0.046545552 -0.034188419 0.010628100 0.046603883 -0.034403634 -0.010668100 -0.046564748 0.034274375 -0.010564987 0.046557808 0.034099021 0.010548971 -0.004386659 -0.002866371 0.001447278 0.004406261 -0.002889646 -0.001455084 -0.004426337 0.002887764 -0.001450174 0.004448710 0.002896481 0.001450484 0.002251289 -0.002234981 0.000536891 0.002309414 0.002320704 -0.000549331 -0.002311755 -0.002332131 -0.000563230 -0.002305244 0.002304101 0.000543862 0.059088719 0.020822389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.875075618427 -969.875114647044 -0.000039028618 -969.875111372476 0.000003274568 -969.875115696900 -0.000004324424 -969.875115789969 -0.000000093070 -969.875115807223 -0.000000017254 -969.875115807960 -0.000000000737 -969.875115807960 0.000000000000 -969.875115807962 -0.000000000003 -969.875115808 9 9.654002438329e+02 -4.739292473942e+03 1.574031544024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13098 0.86134 1.02413 0.92111 1.33350 1.19562 1.38673 0.46258 0.39928 0.50224 1.13098 0.86134 1.02413 0.92111 1.33351 1.19562 1.38673 0.46258 0.39928 0.50223 1.13098 0.86134 1.02413 0.92111 1.33348 1.19562 1.38675 0.46257 0.39929 0.50224 1.13098 0.86134 1.02413 0.92111 1.33348 1.19563 1.38675 0.46257 0.39929 0.50224 1.15899 0.83146 0.80948 0.75035 0.94098 1.01439 1.20838 0.18672 0.22878 0.53289 1.15899 0.83146 0.80948 0.75035 0.94098 1.01439 1.20837 0.18672 0.22878 0.53289 1.17431 0.81394 0.74846 0.44166 0.89923 0.89964 0.81381 -0.14498 -0.26607 0.17049 1.17431 0.81394 0.74846 0.44166 0.89923 0.89964 0.81381 -0.14498 -0.26606 0.17048 1.17429 0.81403 0.74316 0.58229 0.90349 0.93309 0.81052 0.13944 0.20610 0.23961 1.17429 0.81403 0.74316 0.58229 0.90349 0.93309 0.81052 0.13944 0.20610 0.23961 1.17429 0.81403 0.74316 0.58229 0.90350 0.93309 0.81052 0.13944 0.20610 0.23960 1.17429 0.81403 0.74316 0.58229 0.90350 0.93308 0.81052 0.13944 0.20610 0.23960 1.17428 0.81409 0.75919 0.32561 0.84636 0.92463 0.84024 -0.02453 0.06567 0.19816 1.17428 0.81409 0.75919 0.32561 0.84636 0.92463 0.84025 -0.02453 0.06567 0.19815 1.17443 0.81391 0.76916 0.32795 0.90208 0.72825 0.88080 -0.02255 -0.00777 0.19610 1.17443 0.81391 0.76916 0.32795 0.90208 0.72826 0.88080 -0.02255 -0.00777 0.19610 1.17443 0.81391 0.76916 0.32795 0.90206 0.72826 0.88081 -0.02255 -0.00777 0.19609 1.17443 0.81391 0.76916 0.32795 0.90206 0.72826 0.88081 -0.02255 -0.00776 0.19609 0.51001 0.22821 0.51000 0.22821 0.51000 0.22821 0.51000 0.22821 0.48837 0.17921 0.48837 0.17921 0.48837 0.17921 0.48837 0.17921 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 23 24 25 26 F F F F N N C C C C C C C C C C C C H H H H H H H H -0.217519 -0.217518 -0.217518 -0.217519 -0.662420 -0.662420 0.449502 0.449501 -0.546019 -0.546018 -0.546020 -0.546020 0.076280 0.076281 0.237647 0.237647 0.237655 0.237655 0.261786 0.261786 0.261782 0.261782 0.332422 0.332422 0.332422 0.332422 0.00000 5.17249536e-07 -3.55184748e-05 3.33701823e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0001 0.0001 0.0001 -69.9352 -107.7841 -105.8664 0.0000 -0.0064 0.0000 24.5934 -13.2555 -11.3378 0.0000 -0.0064 0.0000 -0.0001 0.0097 -0.0034 -0.0002 0.0038 0.0021 0.0002 0.0016 -0.0013 7.0817 -4061.8682 -1239.4799 -182.3247 0.0036 -0.0190 0.0095 -0.0061 0.3063 -0.0057 -1319.5200 -1096.4874 -231.5677 -0.0028 0.1075 0.0033 0 -969.8751158 4.395E-9 7.502E-5 18.2845623,-9.8551673,-8.429395,-0.0000247,-0.0047453,-0.0000302 C01 [X(C12H8F4N2)] 0.0000005 -0.0000355 0.0000334 @ -0.000054146 0.000023848 0.000005700 0.000053505 0.000024735 -0.000005812 -0.000054211 -0.000023691 -0.000004035 0.000054764 -0.000022892 0.000004250 0.000133808 -0.000000773 -0.000002613 -0.000133914 -0.000001014 0.000003668 -0.000129679 -0.000002240 0.000005647 0.000129043 -0.000001385 -0.000005708 -0.000084483 0.000053659 -0.000064200 0.000084805 0.000053372 0.000064510 -0.000081024 -0.000051831 0.000058459 0.000081785 -0.000052665 -0.000058593 -0.000226453 0.000001609 0.000002270 0.000226438 0.000000883 -0.000003089 0.000195839 -0.000068513 -0.000014301 -0.000194937 -0.000068854 0.000014714 0.000195886 0.000068787 0.000012742 -0.000196825 0.000068390 -0.000013186 0.000058367 -0.000042965 0.000011233 -0.000058350 -0.000042927 -0.000011269 0.000061014 0.000041770 -0.000012214 -0.000061318 0.000041996 0.000012308 -0.000028747 -0.000010752 0.000005256 -0.000028583 0.000010981 -0.000004199 0.000028715 -0.000010710 -0.000005541 0.000028702 0.000011183 0.000004001 248.13541279999987 AuxInfo=1/0/N:9,11,10,12,7,8,17,15,18,16,13,14,3,1,4,2,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFFFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s5;s6;s1s11s13;s2s12s14;s3s9s13;s4s10s14;s9;s10;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000148458 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H8F4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.13541279999987 0 1 AuxInfo=1/0/N:9,11,10,12,7,8,17,15,18,16,13,14,3,1,4,2,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFFFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s5;s6;s1s11s13;s2s12s14;s3s9s13;s4s10s14;s9;s10;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19297.inp" -scrdir="/scratch/" chk=000148458-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 000148458 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 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 2 0 0 0 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 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| 0.000226 0.000075 0.018862 0.006942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.481727e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1229.9855313362 196 464 196 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 26 26 26 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 0 0 0 0 248.13541279999987 AuxInfo=1/0/N:9,11,10,12,7,8,17,15,18,16,13,14,3,1,4,2,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFFFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s5;s6;s1s11s13;s2s12s14;s3s9s13;s4s10s14;s9;s10;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.311861 0.000000 4.808924 8.574875 0.000000 8.574880 4.808924 7.312000 0.000000 2.796237 8.962421 2.796241 8.962515 0.000000 8.962421 2.796241 8.962516 2.796238 10.061326 0.000000 3.736981 4.966611 3.736985 4.966638 4.288116 5.773210 0.000000 4.966614 3.736979 4.966636 3.736987 5.773210 4.288116 1.485094 0.000000 4.200772 6.179457 2.432988 5.291323 3.755665 6.622350 1.424165 2.533679 0.000000 6.179460 4.200771 5.291322 2.432990 6.622348 3.755664 2.533679 1.424165 3.021611 0.000000 2.432988 5.291223 4.200774 6.179462 3.755665 6.622284 1.424160 2.533657 2.438611 3.781950 0.000000 5.291225 2.432986 6.179460 4.200775 6.622286 3.755666 2.533657 1.424160 3.781950 2.438611 3.021524 0.000000 2.404871 7.639037 2.404869 7.639110 1.383116 8.678210 2.905000 4.390094 2.488321 5.269030 2.488323 5.268979 0.000000 7.639039 2.404870 7.639109 2.404870 8.678210 1.383116 4.390094 2.905000 5.269031 2.488321 5.268979 2.488323 7.295094 0.000000 1.417689 6.645677 3.666820 7.356804 2.463121 7.993112 2.440273 3.806553 2.783234 4.936411 1.395442 4.394548 1.418762 6.628585 0.000000 6.645679 1.417687 7.356804 3.666821 7.993115 2.463122 3.806554 2.440275 4.936412 2.783235 4.394548 1.395443 6.628587 1.418762 5.778049 0.000000 3.666820 7.356775 1.417688 6.645784 2.463122 7.993166 2.440278 3.806569 1.395442 4.394628 2.783237 4.936393 1.418760 6.628627 2.378067 6.190875 0.000000 7.356778 3.666819 6.645782 1.417690 7.993165 2.463121 3.806569 2.440278 4.394628 1.395443 4.936393 2.783236 6.628626 1.418761 6.190873 2.378068 5.778125 0.000000 5.292682 6.369374 2.638798 4.740287 4.609923 6.390769 2.200983 2.781357 1.093516 2.773936 3.445207 4.109167 3.455631 5.113287 3.875409 5.049382 2.147304 4.063723 0.000000 6.369379 5.292682 4.740287 2.638799 6.390768 4.609921 2.781359 2.200984 2.773937 1.093515 4.109169 3.445208 5.113287 3.455631 5.049382 3.875411 4.063725 2.147303 2.283147 0.000000 2.638806 4.740139 5.292687 6.369334 4.609929 6.390641 2.200975 2.781315 3.445208 4.109131 1.093518 2.773807 3.455639 5.113184 2.147310 4.063593 3.875415 5.049316 4.377654 4.640406 0.000000 4.740137 2.638807 6.369328 5.292688 6.390640 4.609932 2.781311 2.200973 4.109127 3.445206 2.773803 1.093517 5.113181 3.455639 4.063589 2.147312 5.049312 3.875414 4.640400 4.377653 2.282965 0.000000 3.811689 9.685634 2.463821 9.297172 1.015529 10.605588 4.875811 6.342208 4.074143 7.044420 4.570348 7.305354 2.085369 9.227945 3.373452 8.647397 2.682754 8.433171 4.749046 6.681528 5.500137 7.162107 0.000000 2.463809 9.297061 3.811693 9.685691 1.015529 10.605551 4.875804 6.342195 4.570343 7.305387 4.074136 7.044346 2.085366 9.227916 2.682746 8.433101 3.373450 8.647415 5.500129 7.162199 4.749044 6.681396 1.759007 0.000000 9.685635 3.811692 9.297166 2.463814 10.605583 1.015528 6.342204 4.875808 7.044416 4.074139 7.305351 4.570346 9.227941 2.085368 8.647393 3.373451 8.433167 2.682750 6.681522 4.749041 7.162110 5.500138 11.085421 11.207003 0.000000 9.297069 2.463817 9.685692 3.811691 10.605557 1.015530 6.342199 4.875808 7.305391 4.570346 7.044351 4.074141 9.227921 2.085369 8.433106 2.682751 8.647419 3.373451 7.162200 5.500130 6.681405 4.749052 11.207011 11.085366 1.759007 0.000000 C12H8F4N2 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 0 0 0 0 248.13541279999987 AuxInfo=1/0/N:9,11,10,12,7,8,17,15,18,16,13,14,3,1,4,2,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFFFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s5;s6;s1s11s13;s2s12s14;s3s9s13;s4s10s14;s9;s10;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8408845 0.1874313 0.1570437 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= 7750 NPrTT= 40872 LenC2= 6629 LenP2D= 22041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -969.661571227325 -969.668588406368 -0.007017179043 -969.837826395618 -0.169237989250 -969.853512939125 -0.015686543506 -969.871616877937 -0.018103938813 -969.875042438192 -0.003425560255 -969.875098969529 -0.000056531337 -969.875106655575 -0.000007686046 -969.875115648713 -0.000008993138 -969.875115627607 0.000000021106 -969.875115797489 -0.000000169882 -969.875115801792 -0.000000004303 -969.875115807859 -0.000000006067 -969.875115808167 -0.000000000307 -969.875115808192 -0.000000000025 -969.875115808 15 9.654002408385e+02 -4.739292380108e+03 1.574031492125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201005. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.05D-14 1.23D-09 XBig12= 9.56D+02 2.73D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 1.22D+02 3.09D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 6.78D-01 1.15D-01. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 4.26D-04 3.25D-03. 70 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 1.36D-07 3.65D-05. 16 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 4.72D-11 8.98D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 8.02D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.066 0.000 140.991 0.022 -0.001 64.642 577.016 0.000 315.192 0.044 -0.002 101.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1304.200S 2017-07-23T01:44:51.000+02:00 -24.28426 -24.28426 -24.28426 -24.28426 -14.02668 -14.02668 -9.99475 -9.99475 -9.99475 -9.99472 -9.97631 -9.97630 -9.93234 -9.93220 -9.92175 -9.92175 -9.92175 -9.92173 -1.11053 -1.11053 -1.10976 -1.10975 -0.86298 -0.86265 -0.80382 -0.78325 -0.71428 -0.69772 -0.69014 -0.66826 -0.59750 -0.58817 -0.57449 -0.55019 -0.51265 -0.51041 -0.50226 -0.49596 -0.48573 -0.46078 -0.45309 -0.43413 -0.43325 -0.43151 -0.42645 -0.41311 -0.41220 -0.40113 -0.38654 -0.38650 -0.37967 -0.36448 -0.34120 -0.34075 -0.33343 -0.32868 -0.32536 -0.32458 -0.32319 -0.31061 -0.27707 -0.23187 -0.22953 -0.20504 -0.17414 -0.06182 -0.04889 -0.04048 -0.00328 0.00262 0.00574 0.05930 0.07236 0.07813 0.08255 0.08857 0.09914 0.10289 0.11112 0.11815 0.12464 0.14107 0.17037 0.18569 0.20113 0.20288 0.21444 0.21689 0.21949 0.22620 0.24648 0.25314 0.26480 0.28525 0.29159 0.29209 0.29886 0.30559 0.31010 0.32534 0.32592 0.33687 0.35016 0.35066 0.35217 0.36348 0.36378 0.36878 0.38762 0.39011 0.39552 0.40852 0.41282 0.41935 0.42195 0.42830 0.43836 0.44652 0.44886 0.46241 0.48809 0.48822 0.50126 0.50697 0.53160 0.53353 0.53728 0.57161 0.57208 0.57779 0.60621 0.62297 0.62710 0.65790 0.67064 0.70739 0.74160 0.74687 0.78701 0.79781 0.81139 0.86352 0.87649 0.88113 0.89677 0.90191 0.90487 0.90757 0.90893 0.93764 0.94327 0.95767 0.96144 0.97909 0.98541 0.99341 1.01272 1.02635 1.03121 1.05597 1.06050 1.11300 1.11969 1.14110 1.14298 1.15721 1.19144 1.20360 1.29276 1.30337 1.36744 1.37384 1.41846 1.44601 1.87752 1.88528 1.95838 1.98428 22.20147 22.39018 22.52626 22.52660 22.53459 22.60389 22.60763 22.67932 22.68283 22.68896 22.74969 22.78305 31.47379 31.47677 52.96199 52.96276 52.99510 53.00570 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 23 24 25 26 F F F F N N C C C C C C C C C C C C H H H H H H H H -0.217519 -0.217518 -0.217518 -0.217519 -0.662420 -0.662420 0.449501 0.449501 -0.546019 -0.546019 -0.546019 -0.546019 0.076280 0.076281 0.237647 0.237647 0.237655 0.237654 0.261786 0.261786 0.261782 0.261782 0.332422 0.332422 0.332422 0.332422 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 N N C C C C C C C C C C C C -0.217519 -0.217518 -0.217518 -0.217519 0.002424 0.002423 0.449501 0.449501 -0.284233 -0.284232 -0.284237 -0.284238 0.076280 0.076281 0.237647 0.237647 0.237655 0.237654 0.00000 1.33329546e-06 3.36990001e-05 3.33885313e-05 2.96066317e+02 -3.96459264e-05 1.40991075e+02 2.22012229e-02 -8.35490571e-04 6.46417417e+01 -2.2779 -1.5597 -0.0009 -0.0008 -0.0008 4.9700 33.3211 55.2819 77.8684 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 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|A|A|A|A|A|A|A|A|A|A|A|A 33.3211 55.2777 77.8684 129.8578 145.5158 205.3085 215.5829 249.4216 254.3449 259.9734 260.2776 264.0002 290.9741 308.6175 313.2792 363.4375 429.0489 430.3700 439.0656 439.5259 464.6099 480.7120 490.2110 515.4620 522.0486 524.6584 566.0737 582.5042 623.0065 652.4364 666.6667 706.4239 709.8953 788.4509 837.8428 845.3531 856.8028 858.5427 866.0275 904.5061 908.7602 951.0033 1053.1649 1098.4081 1101.9542 1125.8378 1195.4680 1226.3167 1246.2443 1280.0106 1315.0371 1335.2440 1383.5862 1394.1399 1455.6687 1455.7244 1522.6136 1555.8136 1567.8978 1580.4009 1612.4309 1612.9386 1659.6695 1664.5783 3168.9858 3172.1221 3172.2829 3175.7027 3571.9060 3573.1110 3717.2153 3717.2333 11.3081 5.7666 7.4654 7.0518 11.1446 10.2915 11.5412 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