Gaussian 09 GINC-KIMIK2020 CBGUSER 000125744 EM64L-G09RevD.01 2-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 235.10510319999986 0 1 AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s2s7s10;s2s9;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s11;s10;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23123.inp" -scrdir="/scratch/" chk=000125744.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 000125744 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 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 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 R28 R29 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 16 10 11 12 9 24 13 28 14 17 11 14 15 14 17 26 10 12 18 11 20 19 13 21 22 23 16 25 17 27 1.356 1.4365 1.4352 1.4136 0.9722 1.4184 0.9724 1.2328 1.2273 1.435 1.415 1.3902 1.4012 1.3862 1.0162 1.51 1.5159 1.0963 1.5182 1.0955 1.0959 1.5177 1.0973 1.095 1.094 1.3346 1.0822 1.4768 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 13 11 11 14 14 14 17 3 3 3 10 10 12 1 1 1 9 9 11 2 2 2 7 7 10 2 2 2 9 9 13 4 4 4 12 12 22 5 5 7 7 7 16 15 15 17 6 6 8 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 24 28 14 15 15 17 26 26 10 12 18 12 18 18 9 11 20 11 20 20 7 10 19 10 19 19 9 13 21 13 21 21 12 22 23 22 23 23 7 8 8 16 25 25 17 27 27 8 16 16 108.1843 107.6723 107.1284 119.9628 119.9635 120.0737 126.7954 116.5041 116.7005 112.0149 111.1902 109.0938 101.5419 110.194 112.6826 109.6405 110.1394 107.766 102.9828 112.315 113.9306 109.0434 107.4826 107.6006 112.3005 109.6314 110.6368 105.0963 109.8071 108.1932 113.4556 111.3084 108.8133 108.857 107.6135 108.6917 110.9325 111.3153 109.3302 123.7175 121.1104 115.1721 124.0742 117.8 118.1213 119.2532 122.0097 118.7362 124.4836 120.885 114.6314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 12 12 12 11 11 11 24 24 24 28 28 28 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 26 26 14 14 26 26 3 3 3 12 12 12 18 18 18 3 3 3 10 10 10 18 18 18 1 1 1 9 9 9 20 20 20 2 2 2 9 9 9 21 21 21 7 7 25 25 15 15 27 27 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 12 12 12 9 9 9 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 7 10 19 9 13 21 10 12 18 12 22 23 2 10 19 2 10 19 5 8 5 8 16 25 16 25 5 7 5 7 6 16 6 16 1 11 20 1 11 20 1 11 20 2 13 21 2 13 21 2 13 21 2 7 19 2 7 19 2 7 19 4 22 23 4 22 23 4 22 23 17 27 17 27 6 8 6 8 118.0811 -3.897 -123.0783 26.3295 148.6967 -92.6722 -176.8724 -64.0285 60.8521 -179.8943 -59.594 58.7028 147.434 -93.5487 29.8692 -32.568 86.4492 -150.1329 0.103 -179.9508 -179.8949 0.0513 179.9525 -0.846 -0.0496 179.1519 179.9108 -0.0369 -0.0559 179.9965 179.9964 0.0152 -0.037 179.9818 -89.6528 153.125 30.128 151.6284 34.4062 -88.5908 31.9933 -85.229 151.774 -157.2294 82.7956 -40.3363 -37.9218 -157.8968 78.9713 79.9317 -40.0433 -163.1752 -136.8031 103.2683 -19.5849 -19.9343 -139.863 97.2838 101.9778 -17.9508 -140.8041 62.2681 -55.9607 -177.9444 179.5278 61.2989 -60.6848 -55.9798 -174.2086 63.8076 0.026 179.6733 -179.1732 0.4741 -179.9898 -0.0078 0.3514 -179.6666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 40293 LenC2= 6969 LenP2D= 23444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.75D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00278 0.00672 0.00877 0.01318 0.01391 0.01435 0.01524 0.01633 0.01773 0.01995 0.02129 0.02416 0.03197 0.03861 0.04191 0.04471 0.04526 0.05008 0.05477 0.05581 0.05651 0.05838 0.06184 0.06384 0.06457 0.07868 0.08032 0.08480 0.10644 0.11165 0.13289 0.13523 0.15171 0.15679 0.15997 0.16007 0.16036 0.16940 0.17393 0.19493 0.21532 0.21922 0.22267 0.23425 0.23704 0.24733 0.25006 0.27064 0.27824 0.30261 0.30827 0.31196 0.33341 0.33992 0.34097 0.34181 0.34196 0.34360 0.34480 0.35619 0.35916 0.36236 0.38047 0.40010 0.42149 0.42829 0.42956 0.43847 0.44947 0.45389 0.47690 0.51324 0.52890 0.53294 0.57001 0.89189 0.91632 RFO step: Lambda=-1.12657250D-06. 1 2 3 0.00242759 0.00000428 0.00000000 0.00000328 0.00000183 0.00000183 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 R28 R29 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 D76 D77 D78 2.74297 2.79214 2.82112 2.75546 1.86805 2.76839 1.86874 2.37825 2.38515 2.78525 2.69964 2.63893 2.64630 2.70599 1.93790 2.90071 2.92994 2.09814 2.93229 2.08714 2.08451 2.87494 2.09735 2.09621 2.10509 2.58920 2.06547 2.76637 2.05990 1.90203 1.93020 1.92341 2.05431 2.10447 2.12043 2.24092 2.01146 2.03075 1.89648 1.97270 1.96257 1.79690 1.89409 1.93193 1.94120 1.91075 1.86236 1.84308 1.92440 1.98354 1.92838 1.85827 1.90120 1.99366 1.84946 1.93225 1.82483 1.90033 1.92639 2.00931 1.90603 1.89581 1.86999 1.96132 1.92297 1.89904 1.90570 1.90385 2.14764 2.15174 1.98380 2.14468 2.01861 2.11973 2.10040 2.12146 2.06123 2.09840 2.20987 1.97490 2.02434 -0.14969 -2.23402 0.46776 2.62382 -1.57991 2.74788 -1.55229 0.65079 -2.77616 -0.69119 1.43579 2.03714 -2.15157 -0.01970 -1.01011 1.08436 -3.06695 0.04553 -3.10000 3.09187 -0.05366 3.09517 -0.02708 0.05154 -3.07072 -3.11856 0.02697 0.01141 -3.12624 3.14145 0.00438 0.01159 -3.12548 -1.61422 2.59773 0.44817 2.57302 0.50179 -1.64778 0.52485 -1.54638 2.58724 -2.63503 1.56409 -0.57341 -0.59241 -2.67648 1.46920 1.42882 -0.65525 -2.79275 -2.32250 1.82739 -0.25850 -0.23110 -2.36440 1.83290 1.88041 -0.25289 -2.33877 1.44868 -0.67587 -2.75213 -2.79275 1.36588 -0.71038 -0.64978 -2.77433 1.43260 -0.01602 3.14013 3.10514 -0.02190 3.13541 -0.01105 -0.02024 3.11648 0.00014 -0.00005 0.00003 -0.00012 -0.00005 -0.00013 -0.00007 -0.00005 -0.00014 0.00017 0.00004 -0.00006 -0.00014 0.00014 -0.00002 -0.00008 0.00002 -0.00003 -0.00018 -0.00003 0.00000 0.00005 -0.00004 -0.00001 -0.00004 0.00001 -0.00003 -0.00006 -0.00001 -0.00003 -0.00002 0.00001 -0.00010 0.00011 -0.00001 -0.00002 0.00008 -0.00007 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00003 0.00003 -0.00006 -0.00005 0.00000 0.00004 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00009 0.00008 0.00001 0.00003 0.00004 -0.00007 -0.00003 -0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00004 -0.00002 -0.00006 0.00001 0.00001 0.00002 0.00006 0.00005 0.00003 0.00004 0.00005 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00002 0.00004 0.00009 -0.00009 0.00009 -0.00009 0.00003 0.00003 0.00004 0.00004 -0.00011 0.00007 -0.00012 0.00007 -0.00006 0.00001 -0.00005 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 0.00005 0.00001 0.00000 -0.00007 0.00004 -0.00003 0.00012 0.00010 0.00017 -0.00006 0.00007 -0.00012 0.00001 0.00011 0.00013 0.00032 0.00010 -0.00011 -0.00014 0.00019 -0.00004 -0.00004 0.00007 -0.00003 -0.00012 0.00000 -0.00017 -0.00033 -0.00007 -0.00001 0.00010 0.00000 -0.00008 -0.00026 0.00000 0.00002 -0.00013 -0.00005 0.00014 -0.00023 0.00007 -0.00016 0.00023 -0.00007 -0.00038 0.00032 0.00000 -0.00011 0.00041 -0.00024 -0.00003 -0.00009 0.00006 0.00011 -0.00001 -0.00004 0.00029 -0.00012 0.00028 -0.00015 -0.00056 0.00029 -0.00012 0.00006 0.00020 -0.00030 0.00007 0.00010 -0.00016 0.00003 0.00019 -0.00013 0.00004 0.00001 0.00011 -0.00012 0.00000 -0.00013 -0.00016 0.00029 0.00007 -0.00018 0.00012 -0.00015 0.00005 0.00009 -0.00007 0.00003 -0.00041 0.00016 -0.00023 0.00005 0.00192 0.00173 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0.00045 -0.00013 0.00044 -0.00013 0.00023 -0.00123 -0.00014 0.00045 0.00075 -0.00032 -0.00007 -0.00009 -0.00014 0.00021 0.00038 0.00080 -0.00006 -0.00051 0.00019 -0.00010 -0.00030 -0.00060 0.00055 0.00005 0.00016 0.00031 -0.00048 -0.00018 -0.00011 0.00029 -0.00014 0.00006 0.00009 -0.00388 -0.00377 -0.00413 0.00261 0.00222 0.00258 0.00184 0.00199 0.00152 0.00526 0.00598 0.00519 -0.00404 -0.00394 -0.00277 -0.00304 -0.00294 -0.00177 0.00086 -0.00081 -0.00010 -0.00177 -0.00009 0.00004 0.00097 0.00110 -0.00046 0.00121 -0.00084 0.00083 0.00015 0.00020 0.00053 0.00058 -0.00138 -0.00149 -0.00223 -0.00162 -0.00173 -0.00247 -0.00117 -0.00128 -0.00203 -0.00073 -0.00034 -0.00090 -0.00044 -0.00005 -0.00061 -0.00048 -0.00009 -0.00065 0.00329 0.00339 0.00236 0.00331 0.00340 0.00237 0.00371 0.00380 0.00278 0.00050 -0.00001 0.00029 -0.00004 -0.00055 -0.00025 0.00043 -0.00008 0.00022 0.00061 0.00010 0.00048 -0.00003 -0.00109 -0.00114 -0.00060 -0.00065 0.00061 0.00016 -0.00001 -0.00025 -0.00003 -0.00043 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2.75163 -1.54858 0.65397 -2.77258 -0.68712 1.43925 2.03556 -2.15311 -0.02017 -1.01083 1.08369 -3.06656 0.04695 -3.10227 3.09245 -0.05677 3.09631 -0.02583 0.05359 -3.06854 -3.12051 0.02873 0.00928 -3.12466 3.14101 0.00510 0.01132 -3.12459 -1.61519 2.59671 0.44639 2.57168 0.50040 -1.64993 0.52411 -1.54717 2.58569 -2.63565 1.56403 -0.57401 -0.59310 -2.67661 1.46853 1.42839 -0.65512 -2.79316 -2.31941 1.83039 -0.25592 -0.22803 -2.36141 1.83547 1.88392 -0.24946 -2.33577 1.44878 -0.67615 -2.75207 -2.79349 1.36476 -0.71116 -0.65008 -2.77502 1.43225 -0.01528 3.14000 3.10575 -0.02215 3.13466 -0.01305 -0.02016 3.11531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000051 0.009308 0.002428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.364808e-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 R27 R28 R29 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 16 10 11 12 9 24 13 28 14 17 11 14 15 14 17 26 10 12 18 11 20 19 13 21 22 23 16 25 17 27 1.4515 1.4775 1.4929 1.4581 0.9885 1.465 0.9889 1.2585 1.2622 1.4739 1.4286 1.3965 1.4004 1.432 1.0255 1.535 1.5505 1.1103 1.5517 1.1045 1.1031 1.5214 1.1099 1.1093 1.114 1.3701 1.093 1.4639 1.0901 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 11 9 13 11 11 14 14 14 17 3 3 3 10 10 12 1 1 1 9 9 11 2 2 2 7 7 10 2 2 2 9 9 13 4 4 4 12 12 22 5 5 7 7 7 16 15 15 17 6 6 8 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 24 28 14 15 15 17 26 26 10 12 18 12 18 18 9 11 20 11 20 20 7 10 19 10 19 19 9 13 21 13 21 21 12 22 23 22 23 23 7 8 8 16 25 25 17 27 27 8 16 16 108.9784 110.5925 110.203 117.7033 120.5772 121.4915 128.3951 115.2484 116.3534 108.6601 113.0274 112.4468 102.9547 108.5236 110.6914 111.2223 109.4777 106.7052 105.6008 110.2598 113.6483 110.4883 106.4712 108.9306 114.2284 105.9662 110.7096 104.5549 108.8808 110.3741 115.1249 109.2073 108.6217 107.1428 112.3751 110.1779 108.8068 109.1887 109.0828 123.0508 123.2855 113.6634 122.8809 115.658 121.4515 120.3443 121.5506 118.1001 120.2296 126.6164 113.1534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D76 D77 12 12 12 11 11 11 24 24 24 28 28 28 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 26 26 14 14 26 26 3 3 3 12 12 12 18 18 18 3 3 3 10 10 10 18 18 18 1 1 1 9 9 9 20 20 20 2 2 2 9 9 9 21 21 21 7 7 25 25 15 15 27 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 11 11 11 12 12 12 9 9 9 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 7 10 19 9 13 21 10 12 18 12 22 23 2 10 19 2 10 19 5 8 5 8 16 25 16 25 5 7 5 7 6 16 6 16 1 11 20 1 11 20 1 11 20 2 13 21 2 13 21 2 13 21 2 7 19 2 7 19 2 7 19 4 22 23 4 22 23 4 22 23 17 27 17 27 6 8 6 115.9863 -8.5766 -127.9998 26.8009 150.3337 -90.522 157.4417 -88.9399 37.2877 -159.0624 -39.6024 82.2647 116.7197 -123.2761 -1.1285 -57.8751 62.1291 -175.7233 2.6084 -177.6169 177.151 -3.0743 177.3404 -1.5518 2.9531 -175.939 -178.6804 1.5455 0.6537 -179.1204 179.992 0.2512 0.6641 -179.0767 -92.4881 148.839 25.678 147.4231 28.7502 -94.4108 30.0717 -88.6012 148.2378 -150.976 89.6157 -32.8542 -33.9426 -153.351 84.1792 81.8652 -37.5431 -160.013 -133.0696 104.7015 -14.8107 -13.2412 -135.4702 105.0176 107.7395 -14.4894 -134.0017 83.003 -38.7248 -157.6855 -160.0131 78.2592 -40.7016 -37.2297 -158.9574 82.0818 -0.9178 179.9159 177.9117 -1.2546 179.6457 -0.6333 -1.1597 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 0 0 235.10510319999986 AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s2s7s10;s2s9;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s11;s10;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.446888 0.000000 3.091329 3.576087 0.000000 5.796430 2.828745 4.397519 0.000000 3.395531 4.107790 5.962341 6.922288 0.000000 6.881094 6.098592 8.088378 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5.559570 6.813794 7.960788 2.317349 5.107551 3.438332 3.105642 4.008348 2.751725 0.000000 4.247038 2.777242 3.875663 4.444713 4.472013 4.574474 2.113422 3.813102 3.460284 2.915522 2.634991 2.939918 4.304343 3.419408 1.092998 2.152844 3.464429 4.472032 3.685883 2.506794 2.364193 4.920893 4.945449 4.745190 0.000000 5.945054 5.418602 7.831316 8.110950 2.531555 2.528488 3.288324 1.025491 6.894971 5.601910 4.531917 6.649477 7.852473 2.058573 3.747911 3.345851 2.099006 7.418925 4.453763 5.565163 6.717296 7.837765 8.759847 8.744632 4.838151 0.000000 6.232555 4.960445 6.242219 6.487522 5.236049 2.730713 3.420485 3.412146 5.938788 5.136493 4.644215 5.397376 6.654584 3.977883 2.151393 1.090051 2.198735 6.932140 5.470720 4.535754 4.744126 7.232561 7.358916 7.135217 2.510902 4.261012 0.000000 6.744205 3.762536 5.221478 0.988896 7.413976 9.127460 6.010795 7.938937 4.580035 5.631165 5.214665 3.252610 2.030923 7.061860 6.018716 7.054965 8.052284 4.736898 5.726212 6.184106 3.436989 2.326759 2.548061 5.144246 5.376761 8.766360 7.341496 0.000000 0.7310968 0.2642293 0.2366568 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= 186 186 187 187 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 40293 LenC2= 6925 LenP2D= 23163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.02D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -933.518417587054 -933.127154455788 0.391263131266 -933.782655973289 -0.655501517501 -933.873116942308 -0.090460969019 -933.893234636521 -0.020117694213 -933.896352269690 -0.003117633169 -933.896627690857 -0.000275421166 -933.896652365351 -0.000024674494 -933.896658493094 -0.000006127743 -933.896702359073 -0.000043865979 -933.896701211850 0.000001147223 -933.896702772287 -0.000001560436 -933.896702756390 0.000000015896 -933.896702797543 -0.000000041153 -933.896702800974 -0.000000003431 -933.896702801021 -0.000000000047 -933.896702801049 -0.000000000028 -933.896702801056 -0.000000000007 -933.896702801 18 9.313627349835e+02 -4.787553080962e+03 1.624356078884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.14159666e+00 -7.67555610e-01 -6.87479564e-02 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 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004798933 0.069409650 0.013231686 -0.005677337 -0.011986990 0.024020195 -0.002350277 0.010369964 -0.029185966 -0.016788908 -0.024803128 -0.003401131 0.008542769 0.032017363 0.019748518 -0.056919940 -0.006539084 -0.008191211 -0.031023780 -0.010525346 -0.003341269 0.006010771 0.005515999 0.003484593 0.002589348 -0.008397522 -0.002431110 0.012328939 -0.027701666 -0.013735777 -0.002002204 0.004689331 0.014818137 0.021505506 -0.015536353 0.002790570 -0.002771352 0.009407978 0.005057635 -0.004058378 -0.016192204 -0.007346313 0.027549835 -0.000927607 -0.003522339 -0.026939026 0.005264680 0.000382030 0.041574721 -0.025689173 -0.010583450 -0.000649859 0.002466719 0.012922393 -0.005100600 0.007491640 0.001671773 -0.001696056 -0.006812338 -0.006141628 0.001860693 -0.002324064 -0.011404232 0.001835986 0.014915533 0.005065137 0.008441359 0.008928567 -0.011963840 0.016272284 -0.003627167 -0.005036557 0.009591586 0.000189487 0.003982848 -0.003828286 0.006530050 0.003476544 -0.002576357 -0.003157067 -0.001858018 0.009077496 -0.012977251 0.007490779 0.069409650 0.016223785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.929371956552 -933.929472581158 -0.000100624606 -933.929470517025 0.000002064133 -933.929473312925 -0.000002795900 -933.929473450355 -0.000000137430 -933.929473524531 -0.000000074176 -933.929473527343 -0.000000002812 -933.929473527542 -0.000000000198 -933.929473527577 -0.000000000035 -933.929473527603 -0.000000000025 -933.929473528 10 9.299194590614e+02 -4.724351385851e+03 1.593829447361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.274003 -18.802237 -18.800695 -18.782796 -18.764700 -18.754133 -14.085863 -14.062610 -10.061968 -10.027449 -10.021195 -10.013184 -9.997902 -9.988712 -9.983973 -9.977501 -9.933582 -1.097222 -1.005357 -0.985450 -0.969324 -0.964073 -0.950037 -0.911745 -0.863622 -0.752254 -0.749250 -0.721893 -0.657083 -0.646244 -0.606303 -0.580728 -0.568915 -0.537239 -0.529228 -0.512393 -0.489546 -0.480380 -0.473817 -0.467099 -0.442858 -0.435877 -0.422209 -0.417237 -0.404738 -0.400537 -0.390459 -0.387003 -0.369144 -0.365737 -0.364794 -0.344655 -0.339832 -0.330793 -0.310190 -0.305224 -0.302478 -0.264887 -0.256535 -0.254651 -0.247342 -0.239454 -0.226984 -0.222135 -0.091352 -0.050750 -0.016184 -0.007562 0.014435 0.037277 0.047173 0.054157 0.060378 0.066507 0.075281 0.081718 0.100723 0.111006 0.113688 0.126020 0.129608 0.132656 0.142277 0.149187 0.156434 0.172564 0.180203 0.182054 0.196426 0.205548 0.214227 0.231517 0.237913 0.245477 0.269049 0.271261 0.290162 0.292404 0.299047 0.301965 0.305916 0.312211 0.319899 0.329505 0.331453 0.346531 0.354641 0.364351 0.372823 0.384573 0.395178 0.398010 0.408069 0.420057 0.436586 0.450635 0.453680 0.470406 0.482044 0.503287 0.526409 0.534715 0.557840 0.562998 0.588487 0.617029 0.625141 0.639072 0.652929 0.695792 0.716715 0.733563 0.758214 0.761183 0.764427 0.777677 0.788981 0.793746 0.798087 0.810010 0.825475 0.856279 0.866136 0.872778 0.896121 0.902593 0.928488 0.939869 0.950579 0.969774 0.977522 0.983579 0.984552 1.008578 1.027324 1.067818 1.080443 1.098336 1.107055 1.131850 1.167576 1.176644 1.212105 1.224967 1.273363 1.338931 1.364595 1.419947 1.504508 1.625727 1.657317 1.684316 1.693818 1.749459 1.940324 22.284480 22.375717 22.393903 22.481503 22.489914 22.530394 22.573396 22.613201 22.668639 31.439178 31.460390 41.454622 41.480165 41.524909 41.531619 41.547185 52.970292 37.168414 29.118092 29.116914 29.118877 29.117395 29.117416 22.044403 22.043665 15.958785 15.957998 15.958676 15.957900 15.958078 15.955830 15.957304 15.958870 15.953761 3.629560 2.223674 2.366814 2.559329 2.562553 2.553085 2.264465 2.206789 1.774440 1.892123 1.790619 1.783160 1.600636 1.935232 1.711006 1.574455 1.495815 1.590253 1.509890 1.527638 1.542581 1.648711 1.913223 1.424790 1.594329 1.700016 1.634583 1.751317 1.804441 1.869451 1.587528 1.885109 2.353444 1.657885 2.628238 2.069325 2.103692 2.385771 2.196297 2.481775 2.234912 2.363630 2.166530 2.295517 2.244682 1.971888 2.436152 1.854918 2.228576 2.355563 1.722914 1.482577 1.954669 2.034746 2.041898 1.404739 1.686506 1.815708 1.651381 2.000492 1.999004 1.900656 1.733250 1.731534 1.648623 1.911986 1.748525 1.752222 1.837156 1.609954 1.813513 1.980535 2.071487 1.826898 1.904086 2.001993 1.904827 1.931802 1.791808 1.913469 1.851347 1.419746 1.488823 1.965999 1.527427 1.722674 1.977277 1.899675 2.477811 2.379492 1.908492 2.006347 2.032069 1.736321 2.237844 2.255215 1.770406 1.620016 2.485929 3.003971 1.965131 1.959516 3.073682 2.197483 2.005148 2.612682 2.517577 2.171139 2.376033 2.455639 2.296967 2.425939 2.554321 2.564716 2.697542 2.663596 2.641777 2.647201 2.655935 2.902430 2.701754 2.825195 2.828596 2.784338 3.099248 2.896158 2.721487 2.890780 3.010656 2.920630 3.018201 2.798096 3.014584 2.874492 2.866641 2.875191 2.915068 2.897819 2.883961 2.866621 2.842063 3.137774 3.026971 2.924844 2.902814 2.894873 3.046861 3.057554 3.147383 3.620198 3.373369 3.694864 4.769349 5.126577 4.978280 4.961740 5.254723 6.252266 57.402342 57.402632 57.410151 57.399929 57.407672 57.396193 57.387600 57.375233 57.396773 80.075171 80.075417 105.852968 105.848157 105.844940 105.843837 105.843327 135.438345 9.299194590614D+02 PT2189.600S Sun Jul 2 02:25:18 2017 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 27 28 F O O O O O N N C C C C C C C C C H H H H H H H H H H H -0.154221 -0.234118 -0.398367 -0.409972 -0.224589 -0.220320 -0.157709 -0.379121 -0.223365 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0.29905 0.30197 0.30592 0.31221 0.31990 0.32950 0.33145 0.34653 0.35464 0.36435 0.37282 0.38457 0.39518 0.39801 0.40807 0.42006 0.43659 0.45063 0.45368 0.47041 0.48204 0.50329 0.52641 0.53471 0.55784 0.56300 0.58849 0.61703 0.62514 0.63907 0.65293 0.69579 0.71672 0.73356 0.75821 0.76118 0.76443 0.77768 0.78898 0.79375 0.79809 0.81001 0.82548 0.85628 0.86614 0.87278 0.89612 0.90259 0.92849 0.93987 0.95058 0.96977 0.97752 0.98358 0.98455 1.00858 1.02732 1.06782 1.08044 1.09834 1.10706 1.13185 1.16758 1.17664 1.21211 1.22497 1.27336 1.33893 1.36460 1.41995 1.50451 1.62573 1.65732 1.68432 1.69382 1.74946 1.94032 22.28448 22.37572 22.39390 22.48150 22.48991 22.53039 22.57340 22.61320 22.66864 31.43918 31.46039 41.45462 41.48016 41.52491 41.53162 41.54719 52.97029 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 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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 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 27 H 1S 2S 28 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|27 H 1S|2S|28 H 1S|2S 1.13100 0.86134 1.02376 0.92836 1.41609 1.07853 1.41487 0.50414 0.35302 0.49128 1.13245 0.85924 0.95049 0.93486 1.07460 1.15032 1.16626 0.27998 0.33233 0.36324 1.13234 0.85947 0.94607 0.91241 1.03862 1.35717 1.04603 0.25188 0.53635 0.34983 1.13236 0.85949 0.94630 0.91455 1.25323 0.98759 1.19480 0.47355 0.27620 0.40409 1.13253 0.85917 0.97445 0.85862 1.28799 1.04491 1.04720 0.43473 0.31010 0.30170 1.13254 0.85915 0.97707 0.85581 1.06213 1.13955 1.16772 0.23825 0.39352 0.41180 1.15918 0.83105 0.82701 0.69840 0.96948 1.06927 1.05837 0.09646 0.24703 0.21858 1.15921 0.83105 0.83255 0.73050 0.98078 1.06716 1.06593 0.16063 0.28436 0.29345 1.17441 0.81407 0.74401 0.55982 0.89039 0.91261 0.76161 0.16593 0.12116 0.05402 1.17450 0.81392 0.75767 0.54970 0.91733 0.64224 0.95472 0.05412 0.02767 0.14130 1.17444 0.81402 0.74828 0.58299 0.76226 0.83565 0.94144 0.00569 0.09926 0.15295 1.17446 0.81395 0.74986 0.53753 0.78940 0.91992 0.83891 0.02263 0.05390 0.09479 1.17439 0.81420 0.74387 0.63735 0.91837 0.72585 0.94940 0.16438 0.03996 0.19716 1.17445 0.81439 0.79490 0.11647 0.84606 0.82908 0.82921 0.15526 0.09679 0.09961 1.17442 0.81418 0.77224 0.41858 0.98736 0.79788 0.79957 0.05460 0.09721 0.11890 1.17429 0.81420 0.74752 0.54240 0.88408 0.88547 0.88099 -0.03568 0.21230 0.20188 1.17456 0.81413 0.79581 0.23362 0.90233 0.78630 0.79827 0.06941 0.13152 0.13862 0.50962 0.24053 0.50293 0.20094 0.51057 0.22766 0.51009 0.24953 0.50923 0.27180 0.51326 0.30555 0.48593 0.15764 0.51373 0.23036 0.48090 0.15524 0.50663 0.23385 0.48736 0.15718 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 27 28 F O O O O O N N C C C C C C C C C H H H H H H H H H H H -0.202386 -0.243777 -0.430172 -0.442159 -0.251392 -0.237550 -0.174816 -0.405599 -0.198031 -0.033194 -0.116973 0.004667 -0.364937 0.243781 -0.034936 -0.307445 0.155425 0.249849 0.296134 0.261777 0.240382 0.218973 0.181191 0.356431 0.255911 0.363865 0.259526 0.355456 0.00000 3.03921338e+00 -4.40037283e-01 -1.67999507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7249 -1.1185 -0.4270 7.8171 -89.1948 -110.3174 -100.6711 -7.5637 2.8203 -3.0521 10.8663 -10.2563 -0.6100 -7.5637 2.8203 -3.0521 226.8194 -6.2174 0.9217 3.7223 36.1632 47.0707 8.1876 -17.0543 4.8861 -7.6443 -4026.4848 -1129.5390 -675.2402 -315.0859 -113.5224 -30.6365 -25.9055 93.2906 -17.7380 -865.1636 -703.7930 -262.3993 -114.1790 100.9667 -20.4040 0 -933.9294735 6.163E-9 1.226E-4 8.0788078,-7.6252769,-0.4535309,-5.6234367,2.09679,-2.269129 C01 [X(C9H11F1N2O5)] 3.0392134 -0.4400373 -0.1679995 @ 0.000032454 0.000135554 0.000019128 -0.000005042 0.000146417 0.000102756 0.000024074 0.000081837 0.000099966 0.000142528 0.000086476 0.000020167 0.000038373 0.000125508 -0.000195308 0.000135142 0.000012191 0.000081292 -0.000086551 -0.000038269 -0.000263039 0.000167934 0.000294171 0.000110395 -0.000032383 0.000110017 -0.000123107 -0.000077899 -0.000415391 0.000097367 0.000257133 0.000169750 -0.000155159 -0.000002362 -0.000059336 -0.000050216 -0.000026180 -0.000127980 -0.000008790 -0.000142587 -0.000395986 0.000381082 0.000009206 0.000111918 0.000085143 -0.000068079 -0.000096809 0.000043647 -0.000135505 0.000021281 -0.000306637 -0.000008150 -0.000022847 -0.000028034 -0.000015827 -0.000065612 0.000049859 0.000012923 0.000077163 0.000008728 -0.000014405 0.000021048 0.000038495 0.000018698 -0.000018779 0.000001096 -0.000028008 -0.000029755 0.000042285 -0.000051784 -0.000088173 0.000015434 -0.000054234 -0.000026500 -0.000012418 -0.000029794 -0.000043291 -0.000053834 0.000028233 0.000007090 0.000010725 -0.000087906 0.000028310 -0.000011021 235.10510319999986 AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s2s7s10;s2s9;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s11;s10;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000125744 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H11FN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.10510319999986 0 1 AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s2s7s10;s2s9;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s11;s10;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23765.inp" -scrdir="/scratch/" chk=000125744-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 000125744 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 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 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| 0.000422 0.000126 0.216257 0.032175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.955661e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.6729879312 192 452 192 64 64 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 28 28 28 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 0 0 235.10510319999986 AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s2s7s10;s2s9;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s11;s10;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.543110 0.000000 3.207348 3.675572 0.000000 6.010686 3.067328 4.397399 0.000000 4.054878 3.837305 6.368420 6.827493 0.000000 7.143358 6.245867 8.200428 8.381701 4.676618 0.000000 3.403703 2.424863 4.619717 5.227688 2.363433 4.128785 0.000000 5.277745 4.583802 6.904967 7.233355 2.340790 2.337398 2.368071 0.000000 2.464987 2.407480 1.458124 3.800458 5.186770 7.593275 3.664299 6.017619 0.000000 1.451517 2.427139 2.431987 4.809812 3.976160 6.438211 2.541105 4.764336 1.534990 0.000000 2.452896 1.477540 3.677819 4.474573 2.811813 5.601499 1.473891 3.721917 2.458676 1.551700 0.000000 3.654872 1.492872 2.509729 2.403017 5.147807 7.168100 3.428157 5.736198 1.550459 2.413957 2.417949 0.000000 4.808575 2.452159 3.365767 1.464967 6.226518 8.429493 4.767627 6.986722 2.592584 3.777901 3.687727 1.521351 0.000000 4.085770 3.484215 5.921722 6.375424 1.258516 3.662570 1.428589 1.400361 4.883856 3.642202 2.484143 4.705929 5.929304 0.000000 4.260665 2.981462 4.648808 5.150450 3.623631 3.644454 1.396464 2.722472 4.031219 3.132967 2.493294 3.596834 4.968646 2.464795 0.000000 5.437058 4.252547 5.891216 6.216440 4.146313 2.437251 2.430004 2.417012 5.383021 4.427736 3.768793 4.909086 6.220858 2.887999 1.370146 0.000000 5.955119 5.017164 7.020145 7.286016 3.689164 1.262166 2.869333 1.431950 6.352054 5.204750 4.342116 5.949994 7.236331 2.549967 2.459046 1.463902 0.000000 2.509378 2.848651 2.143634 4.134125 5.420047 8.394979 4.323587 6.623616 1.110287 2.161439 2.928871 2.202989 2.721911 5.367019 4.928998 6.294345 7.137574 0.000000 2.468106 2.111258 4.421257 5.116783 2.244142 5.986204 2.069676 3.839547 3.095971 2.198893 1.103075 3.206554 4.230826 2.450096 3.361814 4.497623 4.768621 3.203221 0.000000 2.061162 3.119371 2.466840 5.277535 4.390198 6.030659 2.637185 4.674176 2.179485 1.104465 2.236627 2.954289 4.419777 3.804230 2.803240 3.962016 4.861712 3.031580 3.037405 0.000000 4.244722 2.148062 2.591584 2.458880 5.599437 6.832481 3.539836 5.738071 2.183572 2.850356 2.937653 1.109871 2.150503 4.923299 3.263232 4.456526 5.679427 3.090277 3.916380 2.985753 0.000000 4.822189 2.522465 4.027671 2.147976 5.981961 8.718490 4.929654 7.062948 2.985130 4.020221 3.724529 2.152456 1.109266 5.902138 5.400583 6.667039 7.510814 2.753464 3.979934 4.860940 3.042728 0.000000 5.056730 3.386950 3.070239 2.124349 7.082828 9.283177 5.572295 7.870974 2.705413 4.146439 4.424988 2.160897 1.113963 6.793985 5.718003 6.990360 8.083072 2.706772 4.974462 4.718817 2.633302 1.810899 0.000000 3.888427 4.252861 0.988529 4.431309 7.169310 9.147450 5.503516 7.824772 2.029101 3.276094 4.450329 2.943254 3.360504 6.795277 5.559570 6.813794 7.960788 2.317348 5.107551 3.438331 3.105641 4.008349 2.751725 0.000000 4.247038 2.777243 3.875663 4.444713 4.472013 4.574474 2.113423 3.813102 3.460284 2.915522 2.634992 2.939918 4.304343 3.419408 1.092998 2.152843 3.464428 4.472032 3.685883 2.506794 2.364193 4.920893 4.945449 4.745190 0.000000 5.945054 5.418602 7.831315 8.110949 2.531554 2.528487 3.288324 1.025490 6.894971 5.601910 4.531917 6.649477 7.852472 2.058573 3.747911 3.345851 2.099006 7.418925 4.453764 5.565163 6.717296 7.837765 8.759847 8.744631 4.838151 0.000000 6.232555 4.960445 6.242219 6.487522 5.236050 2.730713 3.420486 3.412147 5.938788 5.136493 4.644215 5.397376 6.654583 3.977884 2.151393 1.090051 2.198735 6.932140 5.470721 4.535754 4.744126 7.232561 7.358916 7.135217 2.510902 4.261012 0.000000 6.744206 3.762536 5.221478 0.988897 7.413976 9.127461 6.010795 7.938937 4.580035 5.631166 5.214666 3.252610 2.030924 7.061860 6.018717 7.054966 8.052284 4.736898 5.726212 6.184106 3.436990 2.326759 2.548062 5.144247 5.376762 8.766360 7.341497 0.000000 C9H11FN2O5 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 0 0 235.10510319999986 AuxInfo=1/0/N:16,15,13,12,17,10,9,11,14,1,8,7,4,6,3,5,2/CRV:1.3,2.3,5.3,9.3,14.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s2s7s10;s2s9;s4s12;s5s7s8;s7;s15;s6s8s16;s9;s11;s10;s12;s13;s13;s3;s15;s8;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7310967 0.2642293 0.2366568 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= 40293 LenC2= 6925 LenP2D= 23163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.02D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -933.557377685640 -933.030955738248 0.526421947392 -933.602714386446 -0.571758648198 -933.918706543272 -0.315992156825 -933.924829921298 -0.006123378027 -933.928833548409 -0.004003627111 -933.929274860029 -0.000441311619 -933.929414284119 -0.000139424090 -933.929430508714 -0.000016224595 -933.929431624979 -0.000001116265 -933.929463074927 -0.000031449948 -933.929462872257 0.000000202670 -933.929463317245 -0.000000444988 -933.929463408841 -0.000000091595 -933.929463430580 -0.000000021740 -933.929463431350 -0.000000000770 -933.929463431521 -0.000000000171 -933.929463431525 -0.000000000004 -933.929463431512 0.000000000013 -933.929463432 19 9.299194499692e+02 -4.724351307305e+03 1.593829405973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255510. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.42D-15 1.15D-09 XBig12= 3.04D+02 1.14D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.42D-15 1.15D-09 XBig12= 1.64D+02 1.62D+00. 84 vectors produced by pass 2 Test12= 9.42D-15 1.15D-09 XBig12= 9.17D-01 1.19D-01. 84 vectors produced by pass 3 Test12= 9.42D-15 1.15D-09 XBig12= 9.59D-04 3.04D-03. 70 vectors produced by pass 4 Test12= 9.42D-15 1.15D-09 XBig12= 1.92D-07 4.04D-05. 8 vectors produced by pass 5 Test12= 9.42D-15 1.15D-09 XBig12= 1.77D-11 4.96D-07. 2 vectors produced by pass 6 Test12= 9.42D-15 1.15D-09 XBig12= 2.84D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 416 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.407 -8.767 106.600 5.992 -17.701 103.943 295.407 -38.832 190.173 25.450 -58.352 197.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1604.200S Sun Jul 2 02:32:27 2017 -24.27400 -18.80223 -18.80068 -18.78280 -18.76470 -18.75414 -14.08587 -14.06261 -10.06197 -10.02745 -10.02119 -10.01319 -9.99790 -9.98872 -9.98397 -9.97750 -9.93359 -1.09722 -1.00536 -0.98544 -0.96932 -0.96407 -0.95004 -0.91175 -0.86362 -0.75226 -0.74925 -0.72189 -0.65708 -0.64625 -0.60630 -0.58073 -0.56891 -0.53724 -0.52923 -0.51239 -0.48955 -0.48038 -0.47382 -0.46710 -0.44286 -0.43588 -0.42221 -0.41724 -0.40474 -0.40054 -0.39046 -0.38700 -0.36915 -0.36574 -0.36480 -0.34465 -0.33983 -0.33079 -0.31019 -0.30522 -0.30248 -0.26488 -0.25653 -0.25465 -0.24734 -0.23945 -0.22699 -0.22214 -0.09135 -0.05075 -0.01619 -0.00755 0.01443 0.03728 0.04717 0.05415 0.06038 0.06651 0.07528 0.08172 0.10072 0.11101 0.11369 0.12602 0.12961 0.13265 0.14228 0.14919 0.15644 0.17257 0.18021 0.18205 0.19642 0.20556 0.21420 0.23149 0.23789 0.24546 0.26902 0.27126 0.29014 0.29240 0.29905 0.30198 0.30591 0.31221 0.31992 0.32950 0.33144 0.34653 0.35465 0.36435 0.37284 0.38459 0.39520 0.39802 0.40806 0.42006 0.43659 0.45063 0.45368 0.47038 0.48205 0.50329 0.52641 0.53469 0.55784 0.56300 0.58848 0.61702 0.62514 0.63908 0.65292 0.69581 0.71671 0.73356 0.75822 0.76119 0.76441 0.77767 0.78897 0.79374 0.79809 0.81001 0.82547 0.85628 0.86613 0.87277 0.89613 0.90259 0.92847 0.93988 0.95058 0.96977 0.97750 0.98358 0.98455 1.00857 1.02733 1.06784 1.08044 1.09834 1.10706 1.13184 1.16757 1.17664 1.21212 1.22497 1.27336 1.33893 1.36461 1.41994 1.50450 1.62572 1.65733 1.68432 1.69383 1.74945 1.94032 22.28448 22.37572 22.39390 22.48150 22.48991 22.53040 22.57340 22.61320 22.66864 31.43917 31.46039 41.45462 41.48017 41.52491 41.53163 41.54719 52.97029 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 27 28 F O O O O O N N C C C C C C C C C H H H H H H H H H H H -0.202381 -0.243761 -0.430200 -0.442140 -0.251398 -0.237568 -0.174756 -0.405555 -0.197977 -0.033286 -0.116954 0.004693 -0.364977 0.243680 -0.035003 -0.307403 0.155467 0.249840 0.296117 0.261809 0.240386 0.218969 0.181191 0.356426 0.255937 0.363860 0.259529 0.355454 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 F O O O O O N N C C C C C C C C C -0.202381 -0.243761 -0.073775 -0.086687 -0.251398 -0.237568 -0.174756 -0.041694 0.051864 0.228523 0.179163 0.245079 0.035183 0.243680 0.220934 -0.047874 0.155467 0.00000 -3.04758479e+00 -3.95920813e-01 1.20061639e-01 1.71407078e+02 -8.76661000e+00 1.06600198e+02 5.99164747e+00 -1.77008186e+01 1.03942553e+02 -12.9100 -6.2169 0.0002 0.0005 0.0006 3.8646 15.2653 37.4809 41.1486 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 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|A|A|A|A|A|A 14.1285 37.4675 41.1226 71.2359 79.6202 110.9660 143.2411 148.3641 164.7353 171.6324 178.4701 232.6683 251.1696 291.4896 303.4102 353.4125 376.7743 407.1782 433.0740 491.5212 515.8657 532.8372 544.6807 554.2025 595.8626 662.4183 685.2438 701.5083 744.5102 770.4862 805.1256 808.2747 826.7405 933.9650 940.0369 944.3008 961.1954 979.4083 1005.7602 1022.5317 1028.2949 1046.9951 1052.5342 1082.7433 1112.6401 1169.8096 1192.5629 1197.7943 1208.3555 1214.2261 1241.5643 1249.5440 1263.3594 1275.8668 1300.8520 1322.1028 1333.5520 1344.2783 1364.4622 1385.4670 1395.3083 1419.5498 1431.7192 1451.9385 1605.9425 1650.9864 1671.8918 2922.3748 2985.3688 2996.1379 3011.7124 3056.0967 3068.5245 3173.3233 3216.8522 3521.9577 3589.6834 3595.0108 5.8129 7.3316 6.4230 8.1912 3.2848 1.3250 4.9867 1.2286 6.4004 7.9740 3.6989 6.3598 5.6235 5.3191 5.9120 6.1463 10.6237 3.3871 3.9418 3.7009 6.4799 5.0976 6.6608 4.6798 5.7494 5.3407 3.3696 2.1218 8.0393 1.7973 2.0314 3.6012 4.1850 1.6083 2.4363 5.6351 5.3339 6.1052 3.3424 3.5680 2.6969 3.0040 2.8452 2.5052 2.1323 3.4545 1.3222 1.2081 2.4590 1.2056 1.2149 1.3165 1.5206 1.3059 1.3227 2.9117 1.4020 1.3540 1.6157 1.5078 1.5025 1.5678 2.2657 1.0855 5.7042 11.0907 5.9281 1.0626 1.0838 1.0868 1.0966 1.0875 1.0852 1.0906 1.0978 1.0770 1.0670 1.0671 0.0007 0.0061 0.0064 0.0245 0.0123 0.0096 0.0603 0.0159 0.1023 0.1384 0.0694 0.2028 0.2090 0.2663 0.3207 0.4523 0.8886 0.3309 0.4356 0.5268 1.0160 0.8527 1.1643 0.8469 1.2027 1.3807 0.9322 0.6152 2.6255 0.6287 0.7758 1.3862 1.6853 0.8266 1.2684 2.9606 2.9035 3.4504 1.9921 2.1980 1.6802 1.9402 1.8571 1.7304 1.5552 2.7852 1.1079 1.0212 2.1154 1.0473 1.1034 1.2111 1.4299 1.2525 1.3188 2.9987 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