Gaussian 09 GINC-KIMIK2065 CBGUSER 000200158 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 129.0907032 0 1 AuxInfo=1/0/N:8,6,7,4,5,10,9,3,1,2/E:(2,3)(4,5)/rA:26FNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5944.inp" -scrdir="/scratch/" chk=000200158.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200158 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 3 9 22 4 5 11 6 12 13 7 14 15 8 16 17 8 18 19 20 21 10 23 24 25 26 1.3741 1.4941 1.492 1.025 1.5451 1.5477 1.121 1.5334 1.1057 1.1073 1.5339 1.1045 1.1056 1.5351 1.1062 1.1071 1.5352 1.1072 1.1061 1.1057 1.1069 1.5379 1.1115 1.1133 1.1052 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 9 2 2 2 4 4 5 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 2 2 2 10 10 23 1 1 1 9 9 25 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 22 22 4 5 11 5 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 23 24 23 24 24 9 25 26 25 26 26 113.759 110.6046 109.7845 107.4003 113.5196 107.6907 110.4329 108.7658 108.9016 110.578 110.4484 109.4797 109.988 110.3637 105.8815 110.6016 110.2776 110.1426 109.8382 109.7256 106.1592 111.3697 109.7229 109.8745 109.943 109.835 105.9519 111.3874 109.8129 109.8108 109.762 109.9154 106.0102 111.2348 109.9677 109.7264 109.9424 109.7518 106.0869 106.6642 113.4158 109.9123 110.7525 109.8856 106.2237 108.561 106.8519 107.1728 112.6188 111.851 109.51 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 9 9 9 22 22 22 3 3 3 22 22 22 2 2 2 5 5 5 11 11 11 2 2 2 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 2 2 2 23 23 23 24 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 5 11 4 5 11 10 23 24 10 23 24 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 1 25 26 1 25 26 1 25 26 170.3408 -67.2887 53.3518 -65.5618 56.8087 177.4492 -156.4903 81.3223 -37.4084 78.9704 -43.2169 -161.9477 -178.6802 59.3374 -56.8731 57.054 -64.9284 178.8611 -62.3971 175.6204 59.4099 -177.6153 60.6902 -56.1525 -56.9395 -178.634 64.5233 62.4295 -59.2651 -176.1077 -56.4064 -178.3693 65.5239 65.8462 -56.1168 -172.2236 -177.6915 60.3455 -55.7613 56.1406 -65.6668 178.1407 178.0937 56.2862 -59.9062 -65.5681 172.6244 56.432 55.4342 177.4738 -66.2002 177.2696 -60.6908 55.6352 -66.5189 55.5206 171.8467 -55.3159 -177.3701 66.3038 66.5211 -55.5331 -171.8593 -177.2554 60.6904 -55.6357 -177.7746 -59.6632 64.1773 -53.9243 64.1871 -171.9724 63.1261 -178.7625 -54.922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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= 4278 NPrTT= 21168 LenC2= 4055 LenP2D= 14191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.79D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00406 0.00455 0.00470 0.00488 0.00576 0.01468 0.01816 0.01868 0.03604 0.03718 0.03846 0.04148 0.04429 0.04717 0.04767 0.04813 0.05246 0.05284 0.05482 0.05550 0.05655 0.05745 0.06021 0.06553 0.08035 0.08064 0.08127 0.08140 0.08169 0.08341 0.08628 0.09146 0.12022 0.12076 0.12234 0.12544 0.14041 0.15920 0.16172 0.16536 0.17418 0.20455 0.21270 0.22569 0.24132 0.26580 0.27019 0.27783 0.27890 0.28621 0.28723 0.29303 0.30994 0.31582 0.32216 0.32433 0.32755 0.32898 0.32902 0.32924 0.32961 0.33002 0.33008 0.33039 0.33063 0.33070 0.33173 0.33378 0.35174 0.41794 0.43943 RFO step: Lambda=-6.94105273D-07. 1 2 3 0.00107731 0.00000147 0.00000000 0.00000141 0.00000096 0.00000096 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 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.77661 2.80732 2.79317 1.94670 2.92198 2.94021 2.09992 2.92462 2.10172 2.08960 2.92675 2.09319 2.10080 2.92407 2.09209 2.09741 2.92425 2.09785 2.09237 2.09233 2.09755 2.89539 2.10480 2.08917 2.09099 2.08474 2.04281 1.93873 1.95807 1.90590 1.99582 1.86218 1.92688 1.88427 1.88458 1.95249 1.89805 1.90161 1.90466 1.93698 1.86774 1.95007 1.91967 1.89240 1.92372 1.90786 1.86799 1.94720 1.91734 1.90467 1.92561 1.90489 1.86201 1.93952 1.90668 1.92167 1.90453 1.92767 1.86197 1.93809 1.92401 1.90544 1.92474 1.90434 1.86561 1.89017 2.00638 1.89133 1.90343 1.90227 1.86824 1.90156 1.86104 1.87842 1.95265 1.94299 1.92369 3.01409 -1.10053 0.98174 -0.98908 1.17948 -3.02143 -2.72605 1.42389 -0.66488 1.28615 -0.84710 -2.93587 -3.11800 1.06019 -0.96987 0.95666 -1.14833 3.10478 -1.09976 3.07844 1.04837 -3.12152 1.01935 -1.01780 -0.96418 -3.10649 1.13954 1.09205 -1.05027 -3.08742 -0.96475 -3.10587 1.14158 1.13639 -1.00473 -3.04046 -3.09270 1.04936 -0.98637 0.97473 -1.12760 3.11626 3.11474 1.01241 -1.02692 -1.11993 3.06093 1.02160 0.96024 3.09868 -1.14014 3.09662 -1.04812 0.99624 -1.14596 0.99248 3.03685 -0.96476 -3.10278 1.13627 1.13884 -0.99918 -3.04331 -3.10282 1.04235 -1.00179 -3.09683 -1.04358 1.11748 -0.90185 1.15141 -2.97072 1.13217 -3.09776 -0.93670 -0.00018 -0.00018 0.00011 -0.00005 0.00004 0.00005 0.00001 -0.00004 -0.00001 0.00002 -0.00006 0.00004 -0.00003 -0.00008 0.00004 0.00001 -0.00005 0.00002 0.00003 0.00002 0.00001 -0.00010 0.00007 0.00006 0.00006 0.00003 0.00004 -0.00002 0.00002 0.00001 0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00024 -0.00005 0.00002 -0.00011 -0.00012 0.00002 -0.00004 0.00003 0.00007 0.00000 -0.00005 0.00000 -0.00002 -0.00002 -0.00003 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00000 0.00005 0.00006 0.00002 -0.00006 -0.00005 -0.00009 0.00051 -0.00027 -0.00032 -0.00021 0.00002 0.00007 0.00005 -0.00001 -0.00004 0.00004 -0.00004 -0.00001 -0.00008 0.00000 0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00003 -0.00005 0.00004 0.00003 -0.00008 -0.00004 0.00024 0.00037 0.00014 -0.00002 0.00015 0.00012 -0.00003 -0.00008 -0.00016 0.00000 0.00003 0.00008 0.00000 -0.00005 -0.00006 -0.00007 -0.00006 0.00012 0.00003 0.00006 -0.00009 0.00006 0.00000 0.00001 0.00003 -0.00002 -0.00009 0.00003 0.00001 0.00006 -0.00004 0.00002 -0.00009 0.00003 0.00000 0.00002 0.00006 -0.00003 -0.00009 0.00031 -0.00001 -0.00019 0.00000 0.00005 -0.00017 -0.00031 -0.00008 -0.00022 0.00010 0.00030 0.00018 0.00058 0.00063 0.00061 0.00138 0.00143 0.00141 -0.00010 -0.00033 0.00002 -0.00102 -0.00124 -0.00089 0.00022 0.00020 0.00021 0.00006 0.00004 0.00005 0.00031 0.00029 0.00030 -0.00022 -0.00017 -0.00011 -0.00016 -0.00011 -0.00005 -0.00036 -0.00032 -0.00025 0.00011 0.00003 0.00013 0.00015 0.00006 0.00017 0.00004 -0.00004 0.00006 0.00010 0.00012 0.00019 0.00001 0.00002 0.00009 -0.00004 -0.00003 0.00004 -0.00018 -0.00009 -0.00018 -0.00012 -0.00003 -0.00012 -0.00022 -0.00012 -0.00022 0.00006 -0.00001 0.00008 0.00007 0.00001 0.00009 -0.00005 -0.00011 -0.00003 -0.00034 -0.00057 -0.00005 -0.00014 -0.00037 0.00015 -0.00031 -0.00055 -0.00003 -0.00061 -0.00062 0.00021 -0.00010 0.00015 0.00015 0.00003 -0.00013 -0.00003 0.00008 -0.00030 0.00014 -0.00010 -0.00025 0.00012 0.00005 -0.00021 0.00008 0.00011 0.00009 0.00005 -0.00028 0.00026 0.00021 0.00020 0.00011 0.00038 0.00068 0.00092 0.00022 0.00043 0.00018 -0.00011 -0.00015 -0.00059 0.00009 0.00010 -0.00015 0.00035 -0.00018 -0.00022 -0.00038 -0.00007 0.00050 -0.00009 0.00030 -0.00024 0.00010 0.00014 0.00002 -0.00014 0.00021 -0.00034 0.00018 0.00006 0.00014 0.00031 -0.00029 -0.00042 0.00005 -0.00007 0.00022 -0.00013 0.00027 -0.00035 0.00120 -0.00009 0.00088 -0.00080 -0.00065 -0.00060 -0.00017 0.00025 0.00061 -0.00001 -0.00027 -0.00036 -0.00108 -0.00074 -0.00111 0.00131 0.00165 0.00128 -0.00001 0.00019 0.00037 -0.00231 -0.00211 -0.00193 0.00071 0.00015 0.00044 0.00008 -0.00047 -0.00018 0.00095 0.00039 0.00068 -0.00092 -0.00049 -0.00045 -0.00040 0.00003 0.00006 -0.00100 -0.00057 -0.00053 0.00042 0.00044 0.00076 0.00083 0.00085 0.00117 0.00067 0.00069 0.00101 0.00051 -0.00003 0.00036 0.00009 -0.00045 -0.00006 -0.00007 -0.00062 -0.00022 -0.00050 -0.00068 -0.00101 -0.00036 -0.00054 -0.00087 -0.00074 -0.00091 -0.00124 -0.00013 0.00002 0.00035 0.00026 0.00041 0.00075 -0.00023 -0.00008 0.00025 0.00114 0.00133 0.00065 0.00129 0.00149 0.00081 -0.00023 -0.00003 -0.00071 -0.00010 -0.00089 -0.00011 -0.00031 0.00018 0.00022 0.00008 -0.00014 -0.00007 0.00012 -0.00035 0.00014 -0.00017 -0.00025 0.00014 0.00001 -0.00021 0.00005 0.00012 0.00009 0.00003 -0.00032 0.00030 0.00024 0.00013 0.00007 0.00062 0.00104 0.00106 0.00020 0.00058 0.00030 -0.00015 -0.00023 -0.00075 0.00009 0.00013 -0.00007 0.00035 -0.00023 -0.00028 -0.00046 -0.00013 0.00062 -0.00005 0.00036 -0.00032 0.00015 0.00013 0.00003 -0.00011 0.00020 -0.00043 0.00021 0.00007 0.00020 0.00028 -0.00027 -0.00051 0.00008 -0.00007 0.00024 -0.00007 0.00024 -0.00043 0.00151 -0.00010 0.00069 -0.00081 -0.00060 -0.00076 -0.00048 0.00017 0.00039 0.00009 0.00003 -0.00018 -0.00050 -0.00012 -0.00050 0.00269 0.00308 0.00270 -0.00011 -0.00014 0.00039 -0.00333 -0.00336 -0.00282 0.00093 0.00035 0.00065 0.00014 -0.00043 -0.00013 0.00126 0.00069 0.00099 -0.00114 -0.00066 -0.00056 -0.00056 -0.00008 0.00002 -0.00136 -0.00088 -0.00078 0.00053 0.00047 0.00089 0.00098 0.00092 0.00134 0.00071 0.00065 0.00108 0.00061 0.00009 0.00054 0.00010 -0.00043 0.00003 -0.00012 -0.00064 -0.00018 -0.00069 -0.00077 -0.00119 -0.00049 -0.00057 -0.00099 -0.00096 -0.00104 -0.00146 -0.00007 0.00001 0.00043 0.00034 0.00042 0.00084 -0.00028 -0.00019 0.00023 0.00080 0.00076 0.00061 0.00115 0.00111 0.00095 -0.00054 -0.00058 -0.00074 2.77651 2.80643 2.79306 1.94639 2.92216 2.94042 2.10000 2.92448 2.10165 2.08972 2.92640 2.09333 2.10063 2.92383 2.09223 2.09742 2.92404 2.09789 2.09249 2.09241 2.09757 2.89507 2.10510 2.08941 2.09111 2.08481 2.04343 1.93977 1.95913 1.90609 1.99641 1.86248 1.92673 1.88404 1.88383 1.95258 1.89818 1.90155 1.90501 1.93675 1.86746 1.94961 1.91954 1.89302 1.92366 1.90822 1.86766 1.94735 1.91747 1.90470 1.92550 1.90509 1.86158 1.93973 1.90676 1.92186 1.90480 1.92739 1.86146 1.93816 1.92394 1.90568 1.92467 1.90458 1.86518 1.89168 2.00628 1.89203 1.90263 1.90167 1.86748 1.90109 1.86120 1.87881 1.95274 1.94302 1.92350 3.01359 -1.10064 0.98124 -0.98639 1.18256 -3.01874 -2.72616 1.42375 -0.66448 1.28282 -0.85046 -2.93869 -3.11707 1.06054 -0.96922 0.95680 -1.14877 3.10465 -1.09849 3.07912 1.04936 -3.12265 1.01869 -1.01836 -0.96473 -3.10658 1.13956 1.09069 -1.05116 -3.08820 -0.96422 -3.10540 1.14248 1.13737 -1.00381 -3.03912 -3.09199 1.05001 -0.98529 0.97535 -1.12751 3.11680 3.11484 1.01198 -1.02689 -1.12004 3.06028 1.02141 0.95955 3.09791 -1.14133 3.09613 -1.04869 0.99525 -1.14692 0.99145 3.03539 -0.96483 -3.10277 1.13670 1.13918 -0.99876 -3.04247 -3.10309 1.04216 -1.00156 -3.09603 -1.04282 1.11809 -0.90070 1.15252 -2.96977 1.13163 -3.09835 -0.93744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000043 0.005146 0.001078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.168129e-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 R23 R24 R25 R26 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 3 9 22 4 5 11 6 12 13 7 14 15 8 16 17 8 18 19 20 21 10 23 24 25 26 1.4693 1.4856 1.4781 1.0301 1.5462 1.5559 1.1112 1.5476 1.1122 1.1058 1.5488 1.1077 1.1117 1.5474 1.1071 1.1099 1.5474 1.1101 1.1072 1.1072 1.11 1.5322 1.1138 1.1055 1.1065 1.1032 -DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 9 2 2 2 4 4 5 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 2 2 2 10 10 23 1 1 1 9 9 25 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 22 22 4 5 11 5 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 23 24 23 24 24 9 25 26 25 26 26 117.0446 111.081 112.1891 109.1999 114.3522 106.695 110.4019 107.9607 107.9784 111.8692 108.7504 108.9544 109.1289 110.9809 107.0136 111.7307 109.9888 108.4264 110.2209 109.3124 107.0277 111.5661 109.8553 109.1295 110.3295 109.1423 106.6856 111.1264 109.2448 110.1034 109.1215 110.4473 106.6831 111.0441 110.2375 109.1736 110.2797 109.1104 106.8917 108.2989 114.9573 108.3655 109.0587 108.9923 107.0424 108.9516 106.6295 107.6257 111.8788 111.3251 110.2192 -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 = 0.0002|-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 = 0.0001|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 9 9 9 22 22 22 3 3 3 22 22 22 2 2 2 5 5 5 11 11 11 2 2 2 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 2 2 2 23 23 23 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 5 11 4 5 11 10 23 24 10 23 24 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 1 25 26 1 25 26 1 25 172.6945 -63.0557 56.2495 -56.6703 67.5795 -173.1154 -156.1911 81.5831 -38.0946 73.6907 -48.5351 -168.2128 -178.6483 60.7447 -55.5697 54.8123 -65.7947 177.8909 -63.0114 176.3815 60.0672 -178.8496 58.4045 -58.3157 -55.2432 -177.989 65.2908 62.5697 -60.1762 -176.8964 -55.276 -177.9534 65.4079 65.1105 -57.5669 -174.2056 -177.1988 60.1238 -56.5149 55.8482 -64.6066 178.5484 178.4615 58.0068 -58.8382 -64.1671 175.3781 58.5331 55.0176 177.5415 -65.3252 177.4231 -60.0529 57.0804 -65.6588 56.8651 173.9984 -55.2767 -177.7762 65.1035 65.2509 -57.2485 -174.3689 -177.7783 59.7223 -57.3981 -177.4355 -59.7925 64.027 -51.6723 65.9707 -170.2098 64.8683 -177.4887 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 0 0 0 129.0907032 AuxInfo=1/0/N:8,6,7,4,5,10,9,3,1,2/E:(2,3)(4,5)/rA:26FNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.638123 0.000000 4.828273 1.494057 0.000000 6.030646 2.449535 1.545102 0.000000 5.437773 2.544199 1.547658 2.540124 0.000000 7.302607 3.819797 2.530640 1.533395 2.964269 0.000000 6.824029 3.882082 2.533522 2.964764 1.533900 2.533848 0.000000 7.719125 4.342743 2.965680 2.534390 2.535197 1.535062 1.535209 0.000000 2.366148 1.491983 2.500878 3.814118 3.121107 5.019195 4.517914 5.356175 0.000000 1.374139 2.430431 3.763118 4.802218 4.592123 6.161025 6.000534 6.700613 1.537870 0.000000 4.825450 2.122873 1.120952 2.181338 2.185353 2.784207 2.789574 3.346964 2.682788 3.903803 0.000000 6.304924 2.693557 2.191749 1.105740 2.830663 2.175570 3.391619 2.830566 4.142647 5.031571 3.105822 0.000000 5.992479 2.659070 2.180481 1.107292 3.499390 2.181529 3.969514 3.496783 4.012927 4.708512 2.502804 1.766028 0.000000 4.943617 2.818625 2.190918 3.502781 1.104534 3.967296 2.173196 3.490795 2.824530 4.350356 2.517054 3.838223 4.344124 0.000000 5.712453 2.782745 2.189972 2.823261 1.105578 3.384520 2.172534 2.825147 3.481063 4.822199 3.106355 2.664930 3.829156 1.766921 0.000000 8.167302 4.617312 3.491350 2.172527 3.964942 1.106209 3.492099 2.176811 5.930229 6.953908 3.795586 2.485433 2.519060 5.011668 4.205386 0.000000 7.366396 4.154930 2.818680 2.175155 3.397917 1.107124 2.833657 2.176112 5.176393 6.305369 2.611226 3.088946 2.492562 4.224841 4.081872 1.767087 0.000000 6.863674 4.215995 2.821546 3.398707 2.174874 2.832670 1.107211 2.175370 4.662094 6.139760 2.617364 4.088148 4.226490 2.485947 3.086650 3.839354 2.684058 0.000000 7.426700 4.705244 3.494900 3.964840 2.174049 3.491780 1.106145 2.176540 5.196168 6.709962 3.802432 4.212218 5.013653 2.508616 2.485084 4.329390 3.840272 1.767784 0.000000 8.695444 5.390310 3.961840 3.491722 3.492238 2.176761 2.176568 1.105721 6.346702 7.714365 4.153639 3.837387 4.334559 4.326857 3.832516 2.519380 2.485077 2.483807 2.518682 0.000000 8.023176 4.569545 3.406147 2.830542 2.832566 2.174521 2.174977 1.106860 5.671409 6.961099 4.060079 2.678422 3.839113 3.833830 2.673869 2.483835 3.088125 3.087891 2.483910 1.768055 0.000000 3.990459 1.024989 2.088218 2.700289 2.748871 4.120272 4.152566 4.501098 2.076507 2.784809 2.987970 2.508235 3.026714 3.110001 2.561423 4.799937 4.681654 4.712140 4.847170 5.598757 4.475630 0.000000 2.606788 2.186189 2.986420 4.370399 3.049720 5.479638 4.501312 5.518916 1.111478 2.193570 3.319687 4.551447 4.783630 2.492355 3.229914 6.426746 5.736412 4.750498 4.961811 6.504730 5.726283 2.395407 0.000000 2.664803 2.144038 2.609181 4.025775 3.234335 5.003695 4.395838 5.351541 1.113307 2.183856 2.318880 4.605520 4.193605 2.802654 3.896187 5.989296 4.929596 4.272255 5.109916 6.231113 5.866021 2.977519 1.779403 0.000000 1.997552 2.706752 4.181550 5.026747 4.941416 6.485669 6.420905 7.004874 2.212200 1.105184 4.569253 5.018308 4.942674 4.806883 4.929476 7.183091 6.792793 6.727843 7.083040 8.071075 7.099016 2.654215 2.598445 3.123385 0.000000 2.002786 2.733531 3.956653 4.801541 5.067398 6.142333 6.353425 6.907916 2.203826 1.106729 3.914873 5.153511 4.464888 4.955963 5.414810 6.863545 6.166224 6.389285 7.184530 7.880383 7.257850 3.265359 3.121280 2.517328 1.806453 0.000000 3.5249430 0.4995839 0.4571509 -9.88877 -9.88737 -9.88645 -9.88625 -9.88412 -1.08799 -0.82494 -0.74530 -0.67737 -0.66901 -0.63082 -0.55854 -0.54149 -0.53717 -0.49840 -0.44780 -0.43749 -0.42840 -0.40446 -0.39456 -0.39015 -0.38431 -0.37199 -0.35023 -0.33190 -0.33017 -0.32691 -0.30044 -0.29879 -0.27760 -0.27447 -0.26861 -0.26382 -0.25502 -0.17063 0.05314 0.07659 0.08822 0.09928 0.10247 0.11197 0.11481 0.12293 0.13732 0.14412 0.14932 0.16023 0.17452 0.18022 0.18468 0.18915 0.19124 0.19809 0.20545 0.20796 0.21413 0.22092 0.22535 0.23646 0.24557 0.25304 0.27744 0.28598 0.29211 0.30249 0.31102 0.32214 0.34000 0.35101 0.36071 0.36887 0.37777 0.38333 0.39514 0.43218 0.43959 0.46063 0.47521 0.49514 0.50117 0.51335 0.52788 0.56530 0.60715 0.68941 0.72451 0.74253 0.78114 0.80902 0.84645 0.87580 0.89570 0.92978 0.96097 0.96821 0.96914 0.97986 1.00347 1.01116 1.01750 1.05340 1.06856 1.09338 1.11118 1.11666 1.13975 1.16051 1.17622 1.18996 1.20076 1.22569 1.23932 1.33172 1.40687 1.44784 1.63192 1.90645 22.45389 22.50062 22.58525 22.60232 22.61318 22.67259 22.67936 22.69330 31.54269 52.97827 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 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13091 0.86145 1.01670 0.91781 1.29728 1.34732 1.30225 0.43805 0.46244 0.43931 1.15941 0.83088 0.83358 0.80517 0.94709 1.15628 0.92436 0.18935 0.36494 0.10825 1.17442 0.81413 0.73167 0.55291 0.79349 0.88055 0.89465 0.00564 0.06377 0.15628 1.17429 0.81417 0.72375 0.62213 0.87885 0.90286 0.88187 0.09887 0.19229 0.15390 1.17429 0.81420 0.72434 0.61490 0.87426 0.88223 0.90991 0.08558 0.14476 0.19915 1.17428 0.81426 0.72301 0.61560 0.86890 0.88364 0.91162 0.08560 0.13017 0.19285 1.17428 0.81425 0.72291 0.62110 0.86913 0.90302 0.89175 0.08551 0.15325 0.16409 1.17429 0.81427 0.72401 0.61447 0.89656 0.87074 0.89546 0.15138 0.08709 0.16136 1.17433 0.81427 0.73463 0.62530 0.84282 0.91378 0.87731 0.04386 0.20582 0.16377 1.17448 0.81407 0.76724 0.56479 0.80269 0.90420 0.84889 0.06124 0.14461 0.11703 0.51338 0.27720 0.51481 0.29881 0.51288 0.26444 0.51784 0.26815 0.51441 0.29712 0.51601 0.28398 0.51445 0.28878 0.51421 0.29044 0.51555 0.28488 0.51608 0.28291 0.51456 0.29401 0.51003 0.25388 0.51425 0.27786 0.51187 0.26668 0.51835 0.30384 0.51512 0.28231 2.4006 -0.0817 0.9458 2.5815 -73.6143 -63.2394 -61.2020 -3.0003 -4.8735 -3.1347 -7.5957 2.7791 4.8166 -3.0003 -4.8735 -3.1347 40.5758 10.0585 12.2476 -1.2368 24.1302 27.5139 -2.5781 3.0806 4.5325 8.2565 -2627.3711 -396.6485 -235.1303 -268.6938 -189.3198 -173.3347 -75.2859 -80.4080 -81.2204 -474.1374 -444.6068 -106.1317 -58.1278 -30.5818 -56.0673 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 0 129.0907032 AuxInfo=1/0/N:8,6,7,4,5,10,9,3,1,2/E:(2,3)(4,5)/rA:26FNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.730273 0.000000 4.937756 1.485568 0.000000 6.160033 2.471564 1.546246 0.000000 5.523904 2.556144 1.555890 2.547351 0.000000 7.455893 3.857294 2.562972 1.547640 2.979659 0.000000 6.936866 3.913174 2.569795 2.985446 1.548770 2.551181 0.000000 7.851699 4.383524 3.004378 2.559294 2.553607 1.547353 1.547448 0.000000 2.443100 1.478084 2.527534 3.845402 3.144304 5.080540 4.571332 5.412475 0.000000 1.469318 2.440165 3.785482 4.840111 4.619605 6.222356 6.051119 6.758674 1.532177 0.000000 4.951395 2.095284 1.111227 2.164575 2.173230 2.807207 2.810390 3.374989 2.728341 3.930812 0.000000 6.408171 2.712261 2.175641 1.112184 2.821341 2.181798 3.396594 2.838456 4.143783 5.054847 3.081400 0.000000 6.129373 2.670937 2.173552 1.105766 3.501455 2.200776 3.988168 3.523706 4.040475 4.742963 2.482283 1.783075 0.000000 5.003288 2.815447 2.196809 3.509656 1.107669 3.988800 2.193519 3.515730 2.839133 4.365004 2.508678 3.828456 4.343393 0.000000 5.780553 2.791813 2.179475 2.814116 1.111695 3.379820 2.184808 2.825944 3.480730 4.839042 3.085384 2.631443 3.816412 1.784371 0.000000 8.319151 4.654285 3.518237 2.187400 3.982889 1.107089 3.513900 2.193226 5.984044 7.010716 3.815043 2.500049 2.541585 5.034666 4.201882 0.000000 7.526893 4.180831 2.844835 2.180110 3.397434 1.109900 2.832470 2.180025 5.244201 6.367861 2.635123 3.094430 2.508881 4.230886 4.068735 1.778517 0.000000 6.983966 4.228144 2.844644 3.393389 2.182771 2.828817 1.110132 2.180010 4.723884 6.186774 2.631233 4.075335 4.217091 2.510606 3.098434 3.840090 2.657760 0.000000 7.514478 4.736060 3.528709 3.992831 2.191690 3.515077 1.107236 2.194926 5.237434 6.751867 3.819054 4.226686 5.038195 2.527702 2.513795 4.361051 3.842146 1.778794 0.000000 8.839555 5.435259 4.008897 3.519179 3.515897 2.192141 2.192765 1.107211 6.415641 7.781587 4.198094 3.847729 4.366948 4.360329 3.838088 2.537577 2.500331 2.503301 2.538046 0.000000 8.111412 4.585847 3.414208 2.839910 2.829771 2.180487 2.179749 1.109974 5.684214 6.983164 4.060275 2.667325 3.852606 3.836688 2.648396 2.503580 3.092669 3.092405 2.506590 1.781053 0.000000 4.091500 1.030149 2.090219 2.665548 2.851687 4.122955 4.249475 4.558826 2.096673 2.785804 2.969902 2.463446 2.937001 3.229603 2.669962 4.779971 4.674675 4.785615 4.969665 5.657749 4.510198 0.000000 2.618464 2.194220 3.043360 4.418408 3.117215 5.563415 4.597522 5.603740 1.113811 2.168558 3.400501 4.555838 4.820897 2.569857 3.260859 6.497560 5.830331 4.868586 5.046951 6.604252 5.758755 2.473052 0.000000 2.720832 2.106344 2.631699 4.059993 3.230901 5.075571 4.436037 5.408532 1.105543 2.161553 2.378248 4.608560 4.232012 2.775871 3.872822 6.057949 5.013331 4.328037 5.129276 6.306792 5.878862 2.979674 1.784538 0.000000 2.076967 2.715697 4.189414 5.041068 4.977053 6.521579 6.472832 7.050359 2.198964 1.106502 4.576709 5.020780 4.943119 4.841960 4.956631 7.208980 6.828303 6.773432 7.136591 8.122642 7.110141 2.641784 2.571010 3.098644 0.000000 2.087479 2.740439 3.969350 4.847725 5.077933 6.206737 6.386202 6.963512 2.189516 1.103194 3.918399 5.201398 4.515776 4.941136 5.425457 6.932372 6.224813 6.404398 7.207163 7.943461 7.287869 3.239387 3.094047 2.476794 1.812499 0.000000 3.5053840 0.4862832 0.4446642 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= 130 130 130 130 130 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= 4278 NPrTT= 21168 LenC2= 4043 LenP2D= 14132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.91D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -468.208674592132 -468.269306334564 -0.060631742432 -468.424809241566 -0.155502907002 -468.425416252613 -0.000607011047 -468.426770682306 -0.001354429693 -468.426801000552 -0.000030318246 -468.426806724968 -0.000005724416 -468.426965043049 -0.000158318082 -468.426965196710 -0.000000153660 -468.426965236170 -0.000000039460 -468.426965257981 -0.000000021812 -468.426965259515 -0.000000001534 -468.426965259537 -0.000000000022 -468.426965259551 -0.000000000014 -468.426965260 14 4.662886270635e+02 -2.208900483076e+03 7.167345199910e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.44459257e-01 -3.21380060e-02 3.72119278e-01 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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042685626 -0.032007781 -0.039066134 -0.000156579 -0.000080020 -0.019579173 -0.006199393 0.001767296 0.011837514 -0.002503616 0.006615179 -0.005457903 -0.002385001 0.000517237 -0.006047471 0.005524578 0.005682651 0.005174659 0.006163636 -0.006599580 -0.002920117 0.007009778 0.001268541 -0.001420343 0.000927743 0.007774881 0.008325546 0.028998937 0.021721902 0.022430045 -0.000100316 -0.003017072 0.006583240 0.000311796 -0.004061874 0.001447138 -0.001163545 -0.001377585 -0.001418719 -0.001719678 -0.000826290 -0.001838375 -0.000231316 0.000822624 0.004299709 0.000919255 0.000835523 0.000636097 -0.000904010 -0.000290474 -0.001959296 -0.000735039 0.001729069 -0.000919990 0.000904050 -0.001071292 -0.000562855 0.001379324 0.000219662 -0.000625763 -0.001251519 -0.001007116 0.001755008 0.001744169 -0.000792264 0.005918998 -0.003599563 -0.001720665 0.000011231 -0.001442607 0.001269540 0.005669562 0.004990661 0.001605744 0.004407631 0.006203881 0.001022163 0.003319762 0.042685626 0.009839077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -468.434934376355 -468.434961605950 -0.000027229596 -468.434960351736 0.000001254214 -468.434962457488 -0.000002105752 -468.434962469263 -0.000000011775 -468.434962474319 -0.000000005056 -468.434962474465 -0.000000000145 -468.434962474489 -0.000000000024 -468.434962474490 0.000000000000 -468.434962474 9 4.659831212305e+02 -2.198575039656e+03 7.117735324468e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 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 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 -24.232553 -13.983592 -9.961624 -9.925674 -9.924342 -9.891530 -9.890885 -9.889794 -9.889087 -9.888809 -1.048817 -0.827405 -0.743171 -0.682610 -0.666512 -0.634013 -0.559398 -0.542204 -0.537210 -0.498861 -0.445627 -0.432781 -0.421747 -0.401272 -0.390621 -0.386904 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6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13100 0.86141 1.01942 0.93330 1.28265 1.32390 1.30173 0.46051 0.47393 0.46392 1.15933 0.83101 0.82607 0.78282 0.94868 1.17610 0.92452 0.18876 0.38980 0.10354 1.17441 0.81414 0.73206 0.54437 0.79060 0.88124 0.90035 0.00268 0.06507 0.16156 1.17430 0.81419 0.72328 0.63033 0.87516 0.90244 0.87867 0.10100 0.18287 0.15507 1.17432 0.81421 0.72386 0.62308 0.86791 0.87900 0.90642 0.08050 0.14523 0.19002 1.17430 0.81427 0.72285 0.62410 0.86081 0.88060 0.91117 0.08366 0.13058 0.18886 1.17431 0.81426 0.72257 0.62999 0.86310 0.90156 0.88747 0.08595 0.15247 0.16061 1.17431 0.81428 0.72360 0.62304 0.89383 0.86621 0.89162 0.15050 0.08997 0.15791 1.17431 0.81430 0.73564 0.61244 0.83864 0.91612 0.88846 0.03106 0.20473 0.16328 1.17457 0.81404 0.76581 0.59429 0.79055 0.88009 0.84599 0.06401 0.14411 0.13058 0.51738 0.27588 0.51256 0.31015 0.51325 0.26439 0.51642 0.27250 0.51203 0.30866 0.51505 0.28583 0.51321 0.29342 0.51293 0.29617 0.51459 0.28627 0.51508 0.28463 0.51329 0.29890 0.50573 0.25456 0.51303 0.27795 0.51450 0.26133 0.51587 0.29612 0.51424 0.27155 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 N C C C C C C C C H H H H H H H H H H H H H H H H -0.251764 -0.330629 -0.066474 -0.437314 -0.404538 -0.391202 -0.392291 -0.385258 -0.378983 -0.204046 0.206735 0.177291 0.222364 0.211077 0.179313 0.199115 0.193362 0.190892 0.199139 0.200285 0.187813 0.239704 0.209013 0.224174 0.188011 0.214210 0.00000 1.04171623e+00 1.25560646e-01 4.83040602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6478 0.3191 1.2278 2.9360 -75.2230 -63.8555 -61.0604 -4.1286 -5.7151 -3.0440 -8.5100 2.8575 5.6525 -4.1286 -5.7151 -3.0440 53.3075 12.4741 13.5836 1.0548 30.1701 30.4602 -2.9212 3.9555 4.8678 9.1099 -2742.2259 -404.6494 -237.9952 -303.9955 -204.3754 -187.7622 -78.9016 -84.8227 -84.7882 -492.6079 -455.0750 -108.1492 -62.7709 -32.7665 -61.1227 0 -468.4349625 3.142E-9 1.032E-4 -6.32699,2.1244723,4.2025177,-3.0695324,-4.2490394,-2.2631067 C01 [X(C8H16F1N1)] 1.0417162 0.1255606 0.4830406 @ 0.000139863 0.000067281 0.000094084 0.000329981 -0.000145172 0.000000539 -0.000310756 0.000009764 0.000106880 0.000136273 -0.000044990 -0.000005710 0.000153178 0.000012101 0.000052752 -0.000042196 -0.000106732 -0.000037765 -0.000122368 0.000121657 0.000099793 -0.000122442 -0.000004072 0.000006790 -0.000064378 0.000333089 0.000188990 -0.000163171 -0.000273096 -0.000348542 0.000046967 -0.000015937 -0.000025624 -0.000034301 0.000026343 0.000000403 -0.000014306 0.000018653 0.000004197 -0.000017802 -0.000031817 -0.000017779 -0.000014318 -0.000023046 -0.000048889 0.000036678 0.000028312 0.000009205 0.000011002 0.000040625 0.000013429 0.000016001 -0.000032830 -0.000036259 0.000045688 -0.000008521 -0.000017249 0.000028687 -0.000004762 0.000007996 0.000045950 0.000000569 0.000015565 -0.000013799 0.000090779 -0.000022185 -0.000045230 -0.000076034 -0.000034255 -0.000086508 -0.000046710 -0.000097204 0.000008483 0.000022124 0.000062334 0.000052823 0.000042421 0.000028504 129.0907032 AuxInfo=1/0/N:8,6,7,4,5,10,9,3,1,2/E:(2,3)(4,5)/rA:26FNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000200158 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16FN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 129.0907032 0 1 AuxInfo=1/0/N:8,6,7,4,5,10,9,3,1,2/E:(2,3)(4,5)/rA:26FNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16513.inp" -scrdir="/scratch/" chk=000200158-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 000200158 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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| 0.000396 0.000116 0.079136 0.025753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.001189e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 552.3834428197 132 304 132 40 40 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 0 129.0907032 AuxInfo=1/0/N:8,6,7,4,5,10,9,3,1,2/E:(2,3)(4,5)/rA:26FNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.730274 0.000000 4.937756 1.485567 0.000000 6.160032 2.471563 1.546246 0.000000 5.523904 2.556144 1.555890 2.547351 0.000000 7.455892 3.857293 2.562972 1.547640 2.979659 0.000000 6.936866 3.913175 2.569796 2.985446 1.548770 2.551181 0.000000 7.851699 4.383524 3.004378 2.559295 2.553607 1.547354 1.547447 0.000000 2.443100 1.478084 2.527533 3.845402 3.144303 5.080540 4.571332 5.412475 0.000000 1.469318 2.440166 3.785482 4.840111 4.619605 6.222356 6.051120 6.758674 1.532177 0.000000 4.951394 2.095284 1.111228 2.164575 2.173229 2.807207 2.810390 3.374989 2.728340 3.930813 0.000000 6.408171 2.712260 2.175641 1.112184 2.821340 2.181798 3.396593 2.838456 4.143782 5.054846 3.081400 0.000000 6.129373 2.670937 2.173551 1.105766 3.501454 2.200776 3.988168 3.523706 4.040475 4.742963 2.482284 1.783074 0.000000 5.003288 2.815447 2.196810 3.509656 1.107669 3.988799 2.193519 3.515729 2.839133 4.365005 2.508679 3.828456 4.343394 0.000000 5.780553 2.791813 2.179476 2.814117 1.111695 3.379820 2.184809 2.825944 3.480730 4.839042 3.085384 2.631442 3.816412 1.784371 0.000000 8.319150 4.654285 3.518237 2.187399 3.982888 1.107088 3.513899 2.193226 5.984043 7.010716 3.815043 2.500048 2.541584 5.034665 4.201881 0.000000 7.526892 4.180830 2.844836 2.180111 3.397434 1.109900 2.832470 2.180025 5.244200 6.367861 2.635123 3.094431 2.508882 4.230886 4.068735 1.778517 0.000000 6.983966 4.228144 2.844645 3.393390 2.182771 2.828817 1.110132 2.180010 4.723883 6.186774 2.631234 4.075335 4.217091 2.510606 3.098434 3.840090 2.657761 0.000000 7.514478 4.736060 3.528710 3.992831 2.191690 3.515077 1.107237 2.194926 5.237434 6.751867 3.819054 4.226686 5.038195 2.527702 2.513795 4.361051 3.842147 1.778794 0.000000 8.839555 5.435259 4.008897 3.519180 3.515897 2.192141 2.192765 1.107211 6.415641 7.781588 4.198094 3.847729 4.366948 4.360328 3.838088 2.537577 2.500330 2.503301 2.538047 0.000000 8.111412 4.585846 3.414208 2.839911 2.829771 2.180487 2.179748 1.109975 5.684214 6.983164 4.060275 2.667325 3.852606 3.836687 2.648396 2.503580 3.092669 3.092405 2.506590 1.781053 0.000000 4.091499 1.030148 2.090218 2.665548 2.851687 4.122955 4.249475 4.558826 2.096673 2.785804 2.969902 2.463446 2.937001 3.229603 2.669962 4.779971 4.674675 4.785615 4.969666 5.657749 4.510198 0.000000 2.618464 2.194220 3.043360 4.418408 3.117215 5.563414 4.597523 5.603740 1.113811 2.168558 3.400501 4.555837 4.820897 2.569858 3.260859 6.497559 5.830331 4.868586 5.046951 6.604251 5.758755 2.473051 0.000000 2.720831 2.106344 2.631699 4.059993 3.230901 5.075571 4.436038 5.408532 1.105543 2.161553 2.378249 4.608560 4.232013 2.775872 3.872823 6.057948 5.013331 4.328038 5.129277 6.306793 5.878862 2.979674 1.784538 0.000000 2.076968 2.715697 4.189414 5.041068 4.977052 6.521579 6.472832 7.050358 2.198964 1.106502 4.576709 5.020779 4.943119 4.841960 4.956630 7.208980 6.828303 6.773432 7.136592 8.122642 7.110141 2.641784 2.571010 3.098643 0.000000 2.087479 2.740439 3.969349 4.847725 5.077933 6.206737 6.386202 6.963511 2.189516 1.103195 3.918399 5.201398 4.515776 4.941136 5.425457 6.932372 6.224813 6.404399 7.207163 7.943461 7.287869 3.239386 3.094047 2.476794 1.812499 0.000000 C8H16FN 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 0 129.0907032 AuxInfo=1/0/N:8,6,7,4,5,10,9,3,1,2/E:(2,3)(4,5)/rA:26FNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.5053842 0.4862832 0.4446642 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= 4278 NPrTT= 21168 LenC2= 4043 LenP2D= 14132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.91D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -468.224695579574 -468.283319467523 -0.058623887949 -468.432606649292 -0.149287181769 -468.433184321789 -0.000577672497 -468.434737141250 -0.001552819461 -468.434787015308 -0.000049874058 -468.434792494798 -0.000005479489 -468.434930134708 -0.000137639910 -468.434930157524 -0.000000022816 -468.434930314997 -0.000000157473 -468.434930332548 -0.000000017551 -468.434930334368 -0.000000001820 -468.434930334409 -0.000000000041 -468.434930334422 -0.000000000014 -468.434930334 14 4.659832470104e+02 -2.198575142432e+03 7.117735222673e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714863. 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= 8778 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= 4.54D-15 1.23D-09 XBig12= 8.29D+01 1.80D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 4.75D+00 3.97D-01. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 2.49D-02 1.76D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 5.53D-06 2.78D-04. 34 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 2.23D-10 1.61D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 1.16D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 349 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.653 0.871 86.001 1.232 -0.801 76.999 147.872 4.717 133.663 0.154 -3.485 135.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT804.900S Sun Nov 5 13:13:38 2017 -24.23255 -13.98362 -9.96163 -9.92567 -9.92435 -9.89152 -9.89088 -9.88979 -9.88908 -9.88880 -1.04882 -0.82741 -0.74316 -0.68261 -0.66651 -0.63401 -0.55940 -0.54220 -0.53721 -0.49886 -0.44562 -0.43278 -0.42174 -0.40127 -0.39062 -0.38691 -0.38173 -0.36634 -0.35197 -0.33173 -0.33034 -0.32535 -0.29876 -0.29819 -0.27875 -0.27483 -0.27200 -0.26783 -0.25928 -0.17167 0.03152 0.07215 0.08702 0.09866 0.10109 0.10799 0.11172 0.11471 0.13591 0.14274 0.14661 0.15434 0.16867 0.17848 0.18049 0.18708 0.18841 0.19521 0.19960 0.20378 0.21230 0.21735 0.22002 0.23149 0.24476 0.25201 0.27928 0.28291 0.28920 0.30052 0.30814 0.31819 0.33612 0.34272 0.35079 0.36346 0.37273 0.38259 0.39509 0.42504 0.43102 0.45672 0.46878 0.48907 0.49321 0.50475 0.52350 0.56318 0.60720 0.69099 0.72141 0.74133 0.78850 0.80736 0.84393 0.87093 0.90746 0.93368 0.95713 0.96283 0.96635 0.97998 1.00192 1.00922 1.01632 1.05383 1.07258 1.09616 1.11076 1.11243 1.13455 1.15250 1.17642 1.18475 1.19399 1.21876 1.23820 1.31586 1.39769 1.44343 1.61768 1.85620 22.45054 22.49672 22.58356 22.60064 22.61033 22.66582 22.67141 22.68712 31.53671 52.95526 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 N C C C C C C C C H H H H H H H H H H H H H H H H -0.251766 -0.330570 -0.066675 -0.437154 -0.404418 -0.391213 -0.392207 -0.385276 -0.379111 -0.204039 0.206759 0.177258 0.222340 0.211044 0.179269 0.199110 0.193341 0.190870 0.199132 0.200276 0.187802 0.239726 0.209046 0.224226 0.188010 0.214222 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F N C C C C C C C C -0.251766 -0.090845 0.140084 -0.037557 -0.014105 0.001238 -0.002206 0.002802 0.054161 0.198194 0.00000 -1.08791066e+00 -1.54435290e-01 3.55934511e-01 1.11653216e+02 8.70961216e-01 8.60012739e+01 1.23242305e+00 -8.00707501e-01 7.69987526e+01 -32.0687 -6.2782 -0.0006 0.0007 0.0008 16.2375 41.0227 67.3527 76.3826 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 38.9858 66.7394 76.2774 124.8541 198.0977 221.2402 244.0381 274.7130 319.3439 406.2540 426.6204 456.2689 477.3396 558.6023 644.2851 777.9775 787.5769 818.7366 838.1389 878.6307 891.0057 916.0842 927.3035 958.3568 1025.6228 1041.0902 1050.1331 1068.6660 1081.2579 1098.8682 1109.8816 1142.0864 1145.6716 1178.9237 1194.6717 1247.1929 1251.7730 1255.0345 1271.9495 1299.4021 1305.9974 1324.0300 1327.9744 1333.7786 1339.6055 1340.7502 1359.2405 1386.9766 1455.1698 1458.1332 1460.9157 1463.1277 1467.1945 1470.9993 1477.5054 1488.2823 2921.3917 2948.5208 2950.3540 2965.1101 2965.8798 2966.4471 2968.5524 3010.4827 3023.0391 3028.7887 3030.3423 3039.0397 3040.7492 3047.2558 3097.5340 3426.7615 4.0272 2.8770 2.6914 2.8258 2.3365 1.8999 3.9325 5.1135 1.7859 2.7160 2.7988 2.3374 2.5431 2.1882 1.4467 1.6074 1.8544 1.1596 2.0991 1.7545 1.5693 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