Gaussian 09 GINC-KIMIK2125 CBGUSER 000094957 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 195.1289031999999 0 1 AuxInfo=1/0/N:10,9,13,14,11,12,8,5,15,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26FO1NNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s2s3;s5s7;s4;s5;s6;s6;s11;s12;s1s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10201.inp" -scrdir="/scratch/" chk=000094957.chk nprocshared=8 mem=31GB #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 000094957 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 7 4 6 7 5 9 8 10 11 12 8 16 17 18 19 20 21 22 13 23 14 24 15 25 15 26 1.3394 1.2203 1.4049 1.417 1.3986 1.3917 1.4591 1.339 1.4892 1.3985 1.3986 1.485 1.0759 1.0925 1.0963 1.0952 1.0948 1.0946 1.0951 1.3951 1.0852 1.395 1.0863 1.3949 1.0859 1.3948 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 5 4 4 8 3 3 11 2 2 3 5 5 7 4 4 4 17 17 18 5 5 5 20 20 21 6 6 13 6 6 14 11 11 15 12 12 15 1 1 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 5 9 9 8 10 10 11 12 12 3 8 8 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 14 24 24 15 25 25 15 26 26 13 14 14 123.4756 108.0854 126.6522 106.9473 118.5553 120.8888 112.4784 122.0577 125.4121 120.2512 120.2669 119.482 130.7029 122.2423 106.9069 105.3565 129.155 125.4883 113.6771 110.3341 110.0457 106.9219 107.382 108.2795 110.3716 110.8947 111.5049 108.5305 107.7002 107.7131 120.2566 121.9804 117.7407 120.2631 122.0699 117.6237 119.9967 120.0493 119.9528 119.9926 120.0476 119.9577 119.9988 119.9923 120.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 4 4 7 7 4 4 6 6 3 3 9 9 3 3 3 5 5 5 4 4 10 10 4 4 4 8 8 8 3 3 12 12 3 3 11 11 2 2 3 3 6 6 23 23 6 6 24 24 11 11 25 25 12 12 26 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 9 5 9 11 12 11 12 2 8 2 8 8 10 8 10 17 18 19 17 18 19 7 16 7 16 20 21 22 20 21 22 13 23 13 23 14 24 14 24 5 16 5 16 15 25 15 25 15 26 15 26 1 14 1 14 1 13 1 13 160.7783 -58.2497 -4.8761 136.0959 167.061 -12.9494 -30.0112 149.9784 179.7631 4.2086 14.6911 -160.8633 3.772 -178.7133 -136.0986 41.4161 35.9883 -84.1072 156.4677 171.4078 51.3123 -68.1128 -1.1351 178.7225 -178.5507 1.307 57.3762 -62.931 177.0392 -125.4418 114.2511 -5.7788 179.998 -1.7588 0.0084 178.2515 179.9916 -2.4595 -0.0188 177.5302 -177.9545 2.181 -1.9384 178.1972 0.0127 179.619 -178.3036 1.3027 0.0081 179.4838 -177.6477 1.828 179.9917 -0.0234 0.385 -179.6301 179.9979 0.013 0.5217 -179.4631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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= 6328 NPrTT= 32733 LenC2= 5826 LenP2D= 19927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.27D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00340 0.01400 0.01527 0.01625 0.01843 0.01957 0.02051 0.02112 0.02123 0.02155 0.02156 0.02156 0.02159 0.02170 0.02202 0.02719 0.02997 0.04373 0.07150 0.07343 0.07444 0.07680 0.14319 0.15960 0.15973 0.15994 0.15997 0.16007 0.16014 0.16038 0.16056 0.16143 0.16299 0.18516 0.21165 0.22004 0.22922 0.23548 0.23761 0.24574 0.24990 0.25114 0.25909 0.29130 0.33352 0.33817 0.34200 0.34233 0.34238 0.34289 0.34442 0.34772 0.35283 0.35331 0.35344 0.35456 0.36539 0.36917 0.40467 0.41943 0.42248 0.43135 0.44012 0.45893 0.46409 0.46487 0.46694 0.48031 0.54083 0.56785 1.02930 RFO step: Lambda=-1.70249652D-07. 1 2 3 0.00133249 0.00000222 0.00000000 0.00000211 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.66590 2.39040 2.70848 2.69373 2.75183 2.66623 2.79942 2.61252 2.83893 2.68408 2.68389 2.75871 2.05340 2.07965 2.09375 2.08102 2.08871 2.09130 2.08092 2.66373 2.06265 2.66571 2.06809 2.65622 2.06660 2.65499 2.06685 2.10330 1.91172 2.18944 1.85907 2.03363 2.11389 1.92234 2.10320 2.25757 2.07143 2.11487 2.09659 2.16248 2.30522 1.81510 1.91340 2.21371 2.15581 1.91754 1.94953 1.89215 1.90003 1.89199 1.91177 1.94685 1.95703 1.91147 1.88156 1.88743 1.87687 2.09189 2.08483 2.10617 2.09697 2.09110 2.09438 2.07333 2.11369 2.09616 2.06765 2.11859 2.09673 2.07346 2.07016 2.13955 2.81967 -1.04409 0.07227 2.49169 2.77978 -0.38782 -0.82221 2.29337 3.07165 -0.04319 0.34831 -2.76653 -0.07425 3.05504 -2.45315 0.67614 0.96823 -1.14217 3.03293 -3.00680 1.16598 -0.94210 0.04847 -3.06904 -3.07942 0.08626 0.90241 -1.20994 2.99120 -2.25412 1.91671 -0.16533 3.12425 0.00884 0.00838 -3.10703 3.14134 -0.04153 -0.02663 3.07368 -3.11433 0.00414 -0.00265 3.11582 0.01431 -3.13291 3.12940 -0.01783 0.02145 3.14063 -3.07879 0.04039 3.12737 -0.01974 -0.00865 3.12743 3.13787 0.00177 0.01839 -3.11770 0.00013 -0.00023 0.00003 -0.00003 -0.00004 -0.00001 0.00008 -0.00007 -0.00001 -0.00002 -0.00002 0.00006 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00005 -0.00005 0.00000 0.00000 -0.00003 0.00003 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00005 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00008 0.00003 -0.00020 -0.00003 0.00010 0.00019 -0.00006 -0.00006 -0.00003 -0.00004 -0.00017 -0.00001 -0.00002 -0.00007 -0.00003 -0.00005 -0.00001 0.00000 -0.00005 0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00006 -0.00003 0.00006 0.00001 0.00024 -0.00009 -0.00003 -0.00014 0.00000 -0.00009 0.00009 -0.00002 -0.00004 0.00006 -0.00008 0.00007 0.00002 0.00004 -0.00012 0.00008 -0.00008 -0.00012 -0.00004 0.00011 0.00000 0.00012 0.00006 -0.00014 0.00011 0.00007 -0.00004 -0.00006 -0.00001 -0.00011 0.00012 -0.00001 -0.00014 0.00016 -0.00010 0.00009 0.00001 -0.00010 0.00007 0.00003 -0.00010 -0.00006 0.00016 0.00110 0.00075 0.00031 -0.00004 -0.00055 -0.00057 0.00031 0.00029 0.00017 -0.00026 -0.00062 -0.00105 -0.00024 -0.00033 0.00007 -0.00002 0.00015 0.00015 0.00009 -0.00021 -0.00022 -0.00027 0.00008 0.00032 0.00019 0.00043 -0.00227 -0.00231 -0.00222 -0.00239 -0.00243 -0.00234 0.00015 0.00024 0.00017 0.00026 -0.00015 0.00007 -0.00017 0.00005 -0.00036 -0.00060 0.00011 -0.00013 -0.00005 -0.00006 -0.00014 -0.00015 0.00005 0.00006 -0.00017 -0.00016 -0.00009 -0.00008 -0.00007 -0.00006 0.00009 0.00008 0.00008 0.00007 0.00009 -0.00016 0.00004 0.00005 -0.00009 -0.00006 0.00007 -0.00004 0.00004 0.00003 0.00002 0.00022 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00014 0.00006 -0.00016 0.00002 0.00002 0.00000 -0.00002 0.00010 -0.00007 -0.00002 0.00017 -0.00016 -0.00001 -0.00003 -0.00007 0.00009 -0.00002 -0.00002 -0.00007 0.00004 0.00004 0.00002 0.00008 -0.00005 0.00000 0.00004 -0.00003 -0.00005 0.00002 0.00005 -0.00007 0.00002 -0.00005 0.00003 -0.00004 0.00010 -0.00006 -0.00002 0.00006 -0.00004 -0.00002 -0.00002 0.00004 -0.00004 -0.00012 -0.00039 -0.00047 -0.00024 -0.00009 0.00013 0.00027 -0.00018 0.00018 -0.00051 -0.00015 0.00047 0.00014 0.00064 0.00031 0.00067 0.00064 0.00067 0.00058 0.00056 0.00058 -0.00038 -0.00011 0.00000 0.00026 -0.00193 -0.00201 -0.00192 -0.00234 -0.00242 -0.00233 -0.00012 -0.00014 -0.00026 -0.00028 0.00008 0.00004 0.00022 0.00019 0.00051 0.00026 0.00012 -0.00014 0.00010 0.00011 0.00013 0.00013 -0.00003 -0.00011 0.00001 -0.00007 0.00004 0.00010 0.00004 0.00009 -0.00008 -0.00014 0.00000 -0.00005 0.00024 -0.00008 0.00006 -0.00015 -0.00012 0.00005 0.00026 -0.00010 -0.00002 0.00000 -0.00002 0.00005 -0.00002 -0.00001 -0.00009 -0.00004 -0.00006 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00006 -0.00004 0.00005 0.00001 0.00038 -0.00004 -0.00019 -0.00013 0.00001 -0.00008 0.00006 0.00008 -0.00011 0.00004 0.00009 -0.00010 0.00001 0.00001 -0.00020 0.00017 -0.00010 -0.00014 -0.00010 0.00015 0.00005 0.00015 0.00013 -0.00018 0.00011 0.00011 -0.00008 -0.00011 0.00001 -0.00006 0.00005 0.00001 -0.00019 0.00019 -0.00013 0.00019 -0.00005 -0.00013 0.00014 -0.00001 -0.00012 -0.00008 0.00020 0.00106 0.00063 -0.00009 -0.00051 -0.00079 -0.00067 0.00044 0.00056 -0.00002 -0.00009 -0.00113 -0.00120 0.00024 -0.00020 0.00071 0.00028 0.00082 0.00079 0.00076 0.00037 0.00033 0.00031 -0.00030 0.00021 0.00019 0.00069 -0.00421 -0.00432 -0.00414 -0.00473 -0.00484 -0.00467 0.00003 0.00009 -0.00009 -0.00003 -0.00008 0.00011 0.00005 0.00024 0.00015 -0.00035 0.00023 -0.00026 0.00006 0.00005 -0.00001 -0.00002 0.00003 -0.00005 -0.00015 -0.00023 -0.00005 0.00002 -0.00004 0.00003 0.00001 -0.00006 0.00008 0.00001 2.66615 2.39033 2.70855 2.69358 2.75171 2.66628 2.79968 2.61242 2.83891 2.68408 2.68387 2.75876 2.05339 2.07964 2.09366 2.08099 2.08864 2.09131 2.08093 2.66372 2.06265 2.66571 2.06810 2.65620 2.06656 2.65493 2.06681 2.10335 1.91173 2.18983 1.85904 2.03344 2.11376 1.92235 2.10312 2.25763 2.07150 2.11476 2.09663 2.16257 2.30512 1.81510 1.91341 2.21352 2.15598 1.91744 1.94939 1.89204 1.90019 1.89203 1.91192 1.94698 1.95684 1.91158 1.88168 1.88735 1.87676 2.09190 2.08477 2.10621 2.09698 2.09091 2.09457 2.07319 2.11387 2.09611 2.06752 2.11872 2.09672 2.07334 2.07008 2.13975 2.82072 -1.04346 0.07218 2.49119 2.77899 -0.38849 -0.82178 2.29393 3.07164 -0.04328 0.34719 -2.76773 -0.07402 3.05484 -2.45243 0.67642 0.96905 -1.14138 3.03370 -3.00643 1.16632 -0.94179 0.04817 -3.06883 -3.07923 0.08696 0.89821 -1.21426 2.98706 -2.25885 1.91187 -0.17000 3.12427 0.00893 0.00829 -3.10705 3.14126 -0.04142 -0.02658 3.07392 -3.11419 0.00379 -0.00242 3.11555 0.01437 -3.13287 3.12938 -0.01785 0.02148 3.14058 -3.07894 0.04016 3.12732 -0.01972 -0.00869 3.12746 3.13787 0.00171 0.01847 -3.11768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000030 0.007300 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.492989e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 7 4 6 7 5 9 8 10 11 12 8 16 17 18 19 20 21 22 13 23 14 24 15 25 15 26 1.4107 1.2649 1.4333 1.4255 1.4562 1.4109 1.4814 1.3825 1.5023 1.4204 1.4203 1.4598 1.0866 1.1005 1.108 1.1012 1.1053 1.1067 1.1012 1.4096 1.0915 1.4106 1.0944 1.4056 1.0936 1.405 1.0937 -DE/DX = 0.0001|-DE/DX = -0.0002|-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|-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 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 4 4 6 3 3 5 4 4 8 3 3 11 2 2 3 5 5 7 4 4 4 17 17 18 5 5 5 20 20 21 6 6 13 6 6 14 11 11 15 12 12 15 1 1 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 5 9 9 8 10 10 11 12 12 3 8 8 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 14 24 24 15 25 25 15 26 26 13 14 14 120.5102 109.5333 125.4459 106.517 116.5186 121.1169 110.1418 120.5045 129.3491 118.684 121.1733 120.1259 123.901 132.0794 103.9973 109.6296 126.8365 123.5189 109.8671 111.6997 108.412 108.8639 108.4028 109.5366 111.5463 112.1293 109.519 107.8057 108.1415 107.5365 119.8566 119.4517 120.6744 120.1474 119.8111 119.9992 118.7929 121.1052 120.1011 118.4676 121.3861 120.1337 118.8004 118.6117 122.5871 -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 = 0.0|-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 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 6 6 7 7 4 4 7 7 4 4 6 6 3 3 9 9 3 3 3 5 5 5 4 4 10 10 4 4 4 8 8 8 3 3 12 12 3 3 11 11 2 2 3 3 6 6 23 23 6 6 24 24 11 11 25 25 12 12 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 9 5 9 11 12 11 12 2 8 2 8 8 10 8 10 17 18 19 17 18 19 7 16 7 16 20 21 22 20 21 22 13 23 13 23 14 24 14 24 5 16 5 16 15 25 15 25 15 26 15 26 1 14 1 14 1 13 1 161.555 -59.8221 4.1406 142.7635 159.2696 -22.2206 -47.1094 131.4005 175.9928 -2.4746 19.9568 -158.5106 -4.2543 175.0407 -140.5551 38.7399 55.4753 -65.4418 173.7742 -172.2771 66.8059 -53.9782 2.7769 -175.8431 -176.4376 4.9424 51.7045 -69.3245 171.3833 -129.1514 109.8195 -9.4726 179.0062 0.5064 0.4803 -178.0195 179.9855 -2.3795 -1.526 176.1091 -178.4382 0.237 -0.1521 178.5231 0.82 -179.5027 179.3012 -1.0216 1.229 179.945 -176.4016 2.3144 179.1848 -1.1308 -0.4957 179.1886 179.7865 0.1016 1.0539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.1289031999999 AuxInfo=1/0/N:10,9,13,14,11,12,8,5,15,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26FO1NNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s2s3;s5s7;s4;s5;s6;s6;s11;s12;s1s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.564041 0.000000 5.553462 2.381413 0.000000 6.435980 3.468382 1.404859 0.000000 7.656978 3.405829 2.247250 1.391661 0.000000 4.136512 3.058848 1.416950 2.485428 3.585986 0.000000 6.486101 1.220325 1.398551 2.269238 2.247528 2.515879 0.000000 7.765786 2.372336 2.317131 2.270390 1.339032 3.677658 1.484989 0.000000 6.598114 4.650207 2.462210 1.459149 2.480079 3.124458 3.507029 3.516880 0.000000 8.899636 4.812417 3.675171 2.520842 1.489244 4.940408 3.705936 2.514336 3.063087 0.000000 3.638267 3.009772 2.441350 3.739129 4.675144 1.398502 3.018449 4.438661 4.355654 6.114365 0.000000 3.638080 4.385053 2.441639 2.909411 4.187942 1.398613 3.715859 4.622822 3.184836 5.308728 2.416026 0.000000 2.368084 4.309966 3.718350 4.899942 5.952732 2.422439 4.393872 5.798357 5.338929 7.348989 1.395085 2.789803 0.000000 2.367998 5.361535 3.718515 4.300288 5.578202 2.422526 4.899251 5.940491 4.435595 6.693570 2.789945 1.394982 2.416067 0.000000 1.339399 5.330879 4.214063 5.124775 6.329502 2.797113 5.172084 6.435283 5.371518 7.596992 2.416122 2.415975 1.394859 1.394849 0.000000 8.702670 2.765261 3.351541 3.316535 2.183976 4.672201 2.284219 1.075862 4.503542 2.906273 5.298041 5.660301 6.662673 6.954190 7.384774 0.000000 5.755954 4.959268 2.669781 2.145495 3.408055 2.810902 3.936101 4.294376 1.092541 4.128341 3.957286 2.611875 4.723497 3.670441 4.606012 5.333468 0.000000 7.268112 4.787808 2.937234 2.107794 2.733862 3.747438 3.714028 3.622361 1.096318 3.199954 4.790328 4.054278 5.845454 5.259060 6.043308 4.495750 1.758643 0.000000 7.224442 5.532213 3.345071 2.103340 2.840076 3.973645 4.338986 4.087497 1.095177 2.916388 5.288717 3.754416 6.195961 4.951143 6.054681 4.999201 1.762941 1.776093 0.000000 8.875434 5.429346 4.060152 2.818890 2.133433 5.149347 4.298338 3.247452 3.293686 1.094793 6.426833 5.254988 7.554482 6.586365 7.622731 3.695243 4.268862 3.705942 2.853220 0.000000 9.236541 5.391527 4.098909 2.862601 2.139783 5.331081 4.267439 3.194564 2.889310 1.094568 6.503891 5.657596 7.722077 7.024019 7.946408 3.607344 3.973529 2.737809 2.649681 1.777169 0.000000 9.748860 5.038136 4.385860 3.426789 2.147745 5.719745 4.086366 2.669698 4.104197 1.095108 6.791104 6.215286 8.079624 7.601985 8.432861 2.629811 5.171022 4.126744 4.005323 1.768294 1.768258 0.000000 4.494564 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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 -24.28279 -18.72119 -14.07754 -14.07601 -9.98885 -9.98747 -9.96286 -9.95580 -9.95067 -9.91989 -9.91760 -9.91446 -9.91357 -9.91242 -9.89251 -1.13690 -1.00051 -0.94376 -0.83226 -0.78783 -0.75533 -0.70545 -0.69959 -0.65679 -0.64292 -0.59234 -0.57939 -0.55378 -0.52081 -0.49365 -0.48830 -0.46483 -0.44212 -0.44089 -0.41296 -0.40962 -0.40753 -0.39895 -0.39401 -0.39023 -0.38142 -0.37842 -0.36548 -0.36386 -0.35122 -0.33924 -0.33249 -0.30589 -0.29518 -0.26493 -0.24353 -0.21354 -0.19579 -0.17805 -0.05229 -0.04823 -0.02034 0.04177 0.05612 0.07082 0.07231 0.08161 0.10000 0.10550 0.10782 0.11867 0.13222 0.13608 0.13803 0.14626 0.15720 0.15799 0.16919 0.17409 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 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 1.13092 0.86137 1.02383 0.90591 1.12341 1.42547 1.39757 0.31901 0.48865 0.49532 1.13242 0.85927 0.96873 0.83382 1.29086 1.06027 1.06623 0.41755 0.21577 0.38418 1.15913 0.83098 0.82125 0.73529 0.95368 0.92359 1.21386 0.11115 0.05587 0.43264 1.15919 0.83099 0.82667 0.74799 0.94406 0.96788 1.15211 0.07516 0.09715 0.31759 1.17434 0.81412 0.77024 0.23697 0.83680 0.95209 0.80519 -0.15821 -0.08353 0.20400 1.17430 0.81409 0.76454 0.27638 0.80911 0.95305 0.84952 -0.12041 -0.13420 0.13633 1.17441 0.81409 0.78964 0.19125 0.89985 0.85985 0.79027 0.09519 0.09649 0.16272 1.17423 0.81413 0.74180 0.55786 0.91328 0.92336 0.83677 0.24083 0.08909 0.25748 1.17419 0.81437 0.73328 0.71858 0.98357 0.85844 0.87506 0.23549 0.13272 0.15883 1.17414 0.81433 0.72576 0.70157 0.89815 0.92718 0.93572 0.18252 0.21467 0.20705 1.17431 0.81407 0.75232 0.53669 0.91818 0.93807 0.78926 0.02742 0.16117 0.22247 1.17429 0.81408 0.74854 0.52251 0.93098 0.91822 0.80276 0.07199 0.14831 0.23139 1.17432 0.81411 0.75003 0.54261 0.93721 0.91155 0.79857 0.09261 0.12702 0.23512 1.17431 0.81413 0.74900 0.53737 0.92435 0.92031 0.80521 0.06132 0.15753 0.24374 1.17440 0.81402 0.78099 0.26234 0.70680 0.96544 0.86497 0.01862 -0.05954 0.15754 0.51309 0.19648 0.51186 0.21400 0.51511 0.24316 0.51366 0.23767 0.51054 0.24547 0.51268 0.24933 0.51057 0.23435 0.50965 0.18827 0.51830 0.21669 0.51397 0.22789 0.51489 0.22963 -3.1362 -5.2729 -1.0660 6.2270 -83.1195 -88.1275 -87.3362 9.5267 -0.5673 -0.7056 3.0750 -1.9331 -1.1418 9.5267 -0.5673 -0.7056 -78.2765 -30.1209 1.1363 23.9894 3.6093 3.2817 6.6987 1.9469 -1.9740 -9.8081 -3558.1956 -972.5016 -201.1731 12.0717 -49.1409 10.7152 -15.5098 11.5889 0.3988 -673.5115 -617.7690 -179.4903 -7.6641 2.9229 -6.8256 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 0 195.1289031999999 AuxInfo=1/0/N:10,9,13,14,11,12,8,5,15,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26FO1NNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s2s3;s5s7;s4;s5;s6;s6;s11;s12;s1s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.490798 0.000000 5.629675 2.403217 0.000000 6.493294 3.568063 1.433268 0.000000 7.745332 3.564430 2.279200 1.410909 0.000000 4.204460 3.014876 1.425462 2.482075 3.610199 0.000000 6.567594 1.264948 1.456208 2.360188 2.323449 2.561269 0.000000 7.797921 2.491249 2.297843 2.290254 1.382486 3.655767 1.459848 0.000000 6.612527 4.770963 2.478863 1.481389 2.519018 3.093851 3.633414 3.587658 0.000000 8.986563 5.006925 3.710646 2.529708 1.502300 4.964588 3.796298 2.608041 3.059574 0.000000 3.707945 3.008588 2.448046 3.740571 4.723804 1.420353 3.108120 4.468130 4.264273 6.152764 0.000000 3.704271 4.274030 2.478903 2.926678 4.202147 1.420254 3.717729 4.560015 3.261339 5.333811 2.461596 0.000000 2.424156 4.259979 3.740402 4.911786 6.009021 2.449032 4.467050 5.822556 5.266028 7.397847 1.409586 2.834940 0.000000 2.421228 5.241039 3.764063 4.324199 5.610562 2.453441 4.918112 5.899333 4.485219 6.732509 2.841786 1.410631 2.465131 0.000000 1.410734 5.204389 4.218971 5.113411 6.347655 2.793744 5.187521 6.398242 5.324101 7.615350 2.423072 2.419331 1.405613 1.404958 0.000000 8.737242 2.907795 3.345840 3.340386 2.212073 4.662293 2.250293 1.086613 4.592287 3.001969 5.357595 5.584362 6.710306 6.900004 7.352573 0.000000 5.740522 5.111601 2.727270 2.124544 3.418728 2.792847 4.106864 4.363746 1.100504 4.066394 3.921456 2.621603 4.680978 3.650933 4.538266 5.423016 0.000000 7.035277 4.867404 2.830718 2.153098 2.899085 3.528508 3.812946 3.790001 1.107963 3.408135 4.435949 3.987902 5.496467 5.132693 5.757944 4.725692 1.796427 0.000000 7.432641 5.623066 3.390774 2.106594 2.758885 4.054904 4.411963 4.053986 1.101230 2.736299 5.305667 3.998629 6.265718 5.198010 6.189265 4.953146 1.785778 1.804530 0.000000 8.966972 5.648946 4.122859 2.805924 2.167537 5.189093 4.423305 3.367887 3.202926 1.105296 6.501494 5.263594 7.632484 6.610282 7.650021 3.819905 4.051524 3.817279 2.611925 0.000000 9.355007 5.567296 4.140071 2.931522 2.175815 5.372562 4.359035 3.279202 2.967387 1.106666 6.502269 5.776178 7.747767 7.146492 7.994449 3.691272 4.038364 3.027721 2.536054 1.787308 0.000000 9.823338 5.242822 4.411379 3.426276 2.138914 5.735831 4.150908 2.752460 4.121994 1.101175 6.846737 6.199141 8.139096 7.604777 8.438836 2.723056 5.133628 4.385263 3.834263 1.786675 1.780920 0.000000 4.598760 2.480101 2.658236 4.046617 4.788616 2.175627 2.872103 4.287859 4.657027 6.252346 1.091508 3.445901 2.179028 3.933071 3.420403 5.051831 4.521555 4.625562 5.727673 6.768344 6.560699 6.835800 0.000000 4.591567 4.729645 2.716010 2.622116 3.843407 2.181796 3.948251 4.456303 2.920684 4.752116 3.450504 1.094388 3.928104 2.175158 3.415262 5.466387 2.365644 3.866298 3.394428 4.492740 5.241359 5.646350 4.345091 0.000000 2.649665 4.749201 4.630379 5.879282 6.907481 3.448509 5.174987 6.592322 6.227059 8.329772 2.185321 3.928265 1.093598 3.447390 2.171077 7.409512 5.666982 6.343086 7.258827 8.632112 8.653064 9.029100 2.531451 5.021198 0.000000 2.645891 6.238573 4.663564 5.002239 6.289691 3.453794 5.848579 6.709566 5.041010 7.269350 3.935220 2.189332 3.447789 1.093732 2.170948 7.707591 4.129340 5.785752 5.584843 6.992596 7.690079 8.167641 5.026497 2.527757 4.336400 0.000000 1.3499202 0.3409008 0.2874851 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= 169 169 169 169 169 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 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 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= 6328 NPrTT= 32733 LenC2= 5820 LenP2D= 19859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.15D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -709.085599593327 -708.757829522956 0.327770070371 -709.280909870161 -0.523080347205 -709.371488135457 -0.090578265296 -709.406168270830 -0.034680135373 -709.410028886361 -0.003860615531 -709.410417440822 -0.000388554461 -709.410466078210 -0.000048637389 -709.410472928378 -0.000006850168 -709.410507956084 -0.000035027706 -709.410507666735 0.000000289350 -709.410508186214 -0.000000519479 -709.410508231183 -0.000000044970 -709.410508269291 -0.000000038107 -709.410508272119 -0.000000002828 -709.410508272127 -0.000000000008 -709.410508272152 -0.000000000024 -709.410508272 17 7.070546620515e+02 -3.583979650871e+03 1.204363036842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 4160749568 MDV= 4049954926 LenX= 4049954926 LenY= 4049924901 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23388995e+00 -2.07452069e+00 -4.19390083e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.051310557 -0.005482847 0.003255914 0.043918051 0.063709500 -0.004600022 0.011297761 0.004115925 -0.012815944 0.012146088 -0.021721945 0.017918930 -0.031229055 -0.025185038 -0.000165043 -0.016728341 -0.004709872 -0.001343929 -0.058544678 -0.009985007 0.013605879 0.027942987 0.013155161 -0.006010286 -0.005070600 -0.006423112 -0.008497535 0.002084540 -0.008221596 -0.001321168 0.003354842 0.014518053 -0.008813915 0.001572757 -0.011967464 0.005793759 0.006283953 0.005600123 -0.000931810 0.006398876 -0.008647541 0.002613329 -0.042503360 0.004132443 -0.002279971 -0.002315980 0.005247903 0.003135401 0.006313594 0.002944942 0.003915379 -0.003607547 0.000603138 -0.008942404 -0.002447669 -0.003494540 0.003262783 -0.000357661 -0.006946575 0.004045962 -0.003888628 -0.006203527 -0.005189452 -0.000819736 0.004237345 0.000238341 -0.006543604 0.002774050 0.000966259 -0.005619809 -0.001485966 0.001508974 0.003827932 0.004252545 -0.001247127 0.003224728 -0.004816099 0.001897699 0.063709500 0.015938162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.433662442530 -709.433677554147 -0.000015111617 -709.433677119490 0.000000434658 -709.433677652164 -0.000000532674 -709.433677662251 -0.000000010088 -709.433677673034 -0.000000010783 -709.433677673496 -0.000000000462 -709.433677673527 -0.000000000031 -709.433677673542 -0.000000000015 -709.433677674 9 7.060657675421e+02 -3.560493597722e+03 1.193310238649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 4160749568 MDV= 4049954926 LenX= 4049954926 LenY= 4049924901 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= 14878 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 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 -24.271586 -18.727280 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0.450846 0.470654 0.479689 0.489953 0.503996 0.520171 0.526585 0.561249 0.584551 0.605355 0.626560 0.640379 0.642434 0.669833 0.700898 0.714966 0.724925 0.759753 0.796238 0.838104 0.847083 0.854910 0.858739 0.891243 0.894826 0.903607 0.930405 0.939845 0.953469 0.970242 0.974653 0.989971 1.014043 1.025209 1.038412 1.055740 1.075300 1.087657 1.107597 1.120141 1.158562 1.200721 1.207295 1.275708 1.303104 1.329038 1.418705 1.459043 1.522950 1.700197 1.937039 22.262358 22.355924 22.481146 22.497322 22.532110 22.556249 22.599535 22.606071 22.673158 22.693711 22.753858 31.470544 31.528265 41.573166 52.993317 37.167975 29.117588 22.047330 22.045299 15.957472 15.957686 15.956602 15.956459 15.956923 15.954869 15.955930 15.954730 15.954594 15.954709 15.953406 3.672669 1.916977 2.574621 1.798665 1.734994 1.629038 1.609182 1.624147 1.746530 1.727339 1.464501 1.835763 1.596291 1.461719 1.552877 2.180540 1.416777 1.326813 1.406249 1.252526 1.376173 1.269443 1.210546 1.427484 1.763323 1.387033 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3.972369 3.091020 4.195337 5.191038 6.412719 57.407085 57.408937 57.404143 57.407501 57.394244 57.407508 57.389209 57.392363 57.396877 57.390030 57.382706 80.085807 80.057043 105.844030 135.434675 7.060657675421D+02 PT1496S 2017-06-21T01:37:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F O N N C C C C C C C C C C C H H H H H H H H H H H -0.171472 -0.229113 -0.237429 -0.118801 0.447985 0.477292 0.126248 -0.548834 -0.684519 -0.781080 -0.333960 -0.363063 -0.383140 -0.387257 0.314427 0.290425 0.274137 0.241729 0.248663 0.243983 0.237989 0.255076 0.302077 0.265014 0.258136 0.255486 0.00000 -9.99027 -9.97026 -9.96385 -9.95513 -9.92602 -9.92524 -9.92447 -9.92114 -9.91875 -9.90637 -1.09933 -0.98197 -0.92273 -0.82327 -0.78010 -0.75067 -0.70154 -0.69700 -0.65598 -0.64186 -0.58330 -0.57200 -0.54680 -0.51742 -0.49103 -0.47691 -0.45693 -0.43916 -0.43185 -0.40996 -0.40473 -0.40174 -0.39541 -0.39323 -0.38771 -0.37916 -0.37509 -0.36713 -0.36335 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-0.23586 -0.86842 0.11552 2.17721 0.33262 1.99062 0.43245 0.99473 -0.81189 0.81418 -1.33413 -0.94842 0.90005 -0.12365 0.08927 -0.52630 0.22476 0.00836 -0.13121 0.24753 -0.79796 0.43862 -0.61821 -0.31936 -0.81851 0.60851 0.09901 0.72138 1.12605 0.08231 0.22981 0.47931 -1.05093 0.88008 -1.53272 2.21543 0.41298 -1.99191 -0.38896 -0.18814 -1.87734 1.83997 2.22621 -0.05965 0.02952 0.05621 -0.08342 0.00236 0.02473 -0.08053 0.00377 -0.14355 -0.00988 -0.00446 -0.01426 0.01736 -0.06905 -0.05117 -0.04819 -0.00526 -0.01794 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 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 1.13098 0.86133 1.02546 0.91697 1.09746 1.41715 1.40196 0.34921 0.50004 0.50695 1.13251 0.85919 0.97322 0.85753 1.23867 1.05434 1.08547 0.40108 0.25687 0.39989 1.15928 0.83086 0.82559 0.78060 0.93848 0.89989 1.19901 0.11657 0.08938 0.43925 1.15935 0.83086 0.83581 0.76927 0.94338 0.95104 1.11994 0.10354 0.11137 0.30966 1.17444 0.81413 0.77262 0.28180 0.82469 0.92606 0.79832 -0.14950 -0.07504 0.19296 1.17435 0.81413 0.76239 0.32632 0.80607 0.92972 0.85032 -0.13324 -0.07475 0.09271 1.17454 0.81409 0.79192 0.20692 0.88921 0.82888 0.77592 0.08800 0.08905 0.16322 1.17426 0.81419 0.74099 0.56229 0.90929 0.90094 0.84916 0.21784 0.08043 0.27568 1.17424 0.81435 0.73413 0.72526 0.97676 0.85350 0.86201 0.21946 0.13653 0.15806 1.17416 0.81437 0.72382 0.71230 0.89320 0.91785 0.93358 0.18568 0.20907 0.21447 1.17437 0.81408 0.75470 0.55048 0.91156 0.91213 0.79224 0.03855 0.16338 0.21934 1.17435 0.81411 0.74958 0.53419 0.92246 0.89641 0.80581 0.07343 0.16335 0.21073 1.17435 0.81414 0.75058 0.55069 0.93062 0.89174 0.80853 0.09282 0.12799 0.21788 1.17434 0.81415 0.74948 0.54777 0.91537 0.90023 0.81682 0.05804 0.15755 0.22723 1.17452 0.81401 0.78038 0.32543 0.67576 0.94016 0.87088 0.01292 -0.04353 0.13304 0.50920 0.21261 0.51075 0.21906 0.50862 0.24727 0.51127 0.24225 0.50603 0.25066 0.50647 0.25049 0.50753 0.23813 0.50789 0.20128 0.51338 0.22350 0.50916 0.23344 0.50977 0.23452 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 O N N C C C C C C C C C C C H H H H H H H H H H H -0.207520 -0.258769 -0.278923 -0.134226 0.439509 0.451983 0.178239 -0.525075 -0.654283 -0.778502 -0.330824 -0.344414 -0.359347 -0.360993 0.316417 0.278185 0.270189 0.244110 0.246479 0.243308 0.243038 0.254342 0.290832 0.263126 0.257406 0.255715 0.00000 -1.61700015e+00 -2.14778717e+00 -5.35395889e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1100 -5.4591 -1.3608 6.9675 -83.5260 -89.0216 -86.8306 9.8923 -0.3359 -2.7388 2.9334 -2.5622 -0.3712 9.8923 -0.3359 -2.7388 -99.0397 -32.7463 -3.6378 18.6477 1.0046 2.1658 7.8114 1.3882 -6.7161 -12.7860 -3615.9260 -987.4667 -239.2796 29.0751 -32.5405 2.3775 -38.2428 35.6602 -10.8957 -669.3753 -619.1328 -182.0722 -14.1292 11.9769 -10.9150 0 -709.4336777 5.837E-9 5.829E-5 2.1808936,-1.9048986,-0.275995,7.3546694,-0.2497094,-2.036238 C01 [X(C11H11F1N2O1)] -1.6170001 -2.1477872 -0.5353959 @ 0.000126321 -0.000013757 0.000005346 -0.000132998 -0.000189927 -0.000010286 0.000020234 0.000059372 0.000004450 -0.000066302 -0.000004191 0.000119549 0.000025996 0.000086139 0.000015112 0.000002375 -0.000002751 -0.000008216 0.000227261 0.000148205 -0.000006314 -0.000066810 -0.000024102 -0.000044203 0.000013033 -0.000063822 -0.000136004 0.000014010 -0.000002050 0.000010869 -0.000017725 -0.000039967 0.000020535 0.000016064 0.000010676 0.000007992 0.000037496 0.000046158 -0.000025809 0.000029235 -0.000027791 0.000005278 -0.000211943 0.000006588 -0.000000441 -0.000009849 -0.000026414 0.000003109 0.000001269 0.000005432 0.000020229 0.000004010 0.000010934 0.000038890 0.000010440 0.000007510 0.000012080 -0.000003176 0.000009230 -0.000012411 -0.000007907 0.000023286 -0.000002354 -0.000005304 -0.000011465 0.000007967 0.000005920 -0.000003399 -0.000009813 -0.000024780 0.000005245 -0.000022681 0.000008426 -0.000024401 0.000011440 0.000004703 0.000015261 -0.000004311 195.1289031999999 AuxInfo=1/0/N:10,9,13,14,11,12,8,5,15,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26FO1NNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s2s3;s5s7;s4;s5;s6;s6;s11;s12;s1s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000094957 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.1289031999999 0 1 AuxInfo=1/0/N:10,9,13,14,11,12,8,5,15,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26FO1NNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s2s3;s5s7;s4;s5;s6;s6;s11;s12;s1s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11354.inp" -scrdir="/scratch/" chk=000094957-Freq.chk nprocshared=8 mem=31GB #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 000094957 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 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 (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| 0.000251 0.000061 0.019947 0.004729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.149190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 951.6839173984 172 404 172 54 54 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 0 195.1289031999999 AuxInfo=1/0/N:10,9,13,14,11,12,8,5,15,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26FO1NNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s2s3;s5s7;s4;s5;s6;s6;s11;s12;s1s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.490798 0.000000 5.629675 2.403217 0.000000 6.493293 3.568062 1.433267 0.000000 7.745332 3.564430 2.279200 1.410910 0.000000 4.204460 3.014876 1.425462 2.482075 3.610199 0.000000 6.567594 1.264947 1.456208 2.360187 2.323450 2.561269 0.000000 7.797921 2.491249 2.297843 2.290254 1.382486 3.655767 1.459849 0.000000 6.612527 4.770962 2.478862 1.481389 2.519018 3.093851 3.633413 3.587658 0.000000 8.986563 5.006925 3.710646 2.529709 1.502299 4.964589 3.796299 2.608041 3.059574 0.000000 3.707945 3.008588 2.448046 3.740571 4.723805 1.420353 3.108120 4.468131 4.264273 6.152765 0.000000 3.704270 4.274029 2.478903 2.926678 4.202147 1.420254 3.717729 4.560015 3.261340 5.333811 2.461596 0.000000 2.424155 4.259980 3.740402 4.911786 6.009021 2.449032 4.467050 5.822556 5.266027 7.397847 1.409586 2.834939 0.000000 2.421228 5.241039 3.764064 4.324199 5.610562 2.453441 4.918113 5.899333 4.485219 6.732510 2.841786 1.410632 2.465131 0.000000 1.410734 5.204390 4.218971 5.113411 6.347656 2.793743 5.187521 6.398243 5.324101 7.615351 2.423072 2.419331 1.405613 1.404958 0.000000 8.737242 2.907794 3.345840 3.340386 2.212073 4.662294 2.250294 1.086613 4.592286 3.001969 5.357596 5.584362 6.710306 6.900005 7.352573 0.000000 5.740522 5.111600 2.727269 2.124544 3.418728 2.792847 4.106864 4.363746 1.100504 4.066394 3.921456 2.621603 4.680977 3.650932 4.538265 5.423016 0.000000 7.035277 4.867404 2.830718 2.153098 2.899085 3.528509 3.812947 3.790001 1.107963 3.408135 4.435950 3.987903 5.496467 5.132694 5.757944 4.725692 1.796428 0.000000 7.432641 5.623066 3.390774 2.106594 2.758885 4.054905 4.411963 4.053986 1.101231 2.736298 5.305668 3.998629 6.265718 5.198010 6.189265 4.953146 1.785778 1.804530 0.000000 8.966972 5.648945 4.122859 2.805924 2.167537 5.189093 4.423305 3.367886 3.202926 1.105296 6.501494 5.263594 7.632484 6.610282 7.650021 3.819905 4.051525 3.817279 2.611925 0.000000 9.355007 5.567296 4.140071 2.931522 2.175814 5.372562 4.359036 3.279202 2.967387 1.106667 6.502269 5.776178 7.747767 7.146492 7.994448 3.691273 4.038363 3.027720 2.536053 1.787308 0.000000 9.823338 5.242822 4.411379 3.426277 2.138914 5.735831 4.150908 2.752460 4.121994 1.101175 6.846737 6.199142 8.139096 7.604777 8.438836 2.723056 5.133628 4.385263 3.834263 1.786675 1.780921 0.000000 4.598760 2.480101 2.658237 4.046616 4.788617 2.175627 2.872103 4.287859 4.657027 6.252347 1.091509 3.445901 2.179028 3.933072 3.420404 5.051831 4.521555 4.625563 5.727673 6.768344 6.560699 6.835800 0.000000 4.591567 4.729645 2.716010 2.622116 3.843407 2.181796 3.948251 4.456303 2.920683 4.752116 3.450504 1.094389 3.928104 2.175158 3.415263 5.466387 2.365644 3.866298 3.394428 4.492740 5.241358 5.646349 4.345091 0.000000 2.649665 4.749202 4.630380 5.879282 6.907482 3.448509 5.174987 6.592323 6.227059 8.329772 2.185320 3.928265 1.093599 3.447391 2.171078 7.409513 5.666982 6.343087 7.258828 8.632112 8.653064 9.029100 2.531452 5.021198 0.000000 2.645892 6.238573 4.663565 5.002239 6.289692 3.453795 5.848579 6.709567 5.041010 7.269351 3.935221 2.189332 3.447789 1.093732 2.170948 7.707591 4.129340 5.785753 5.584844 6.992596 7.690079 8.167641 5.026498 2.527757 4.336401 0.000000 C11H11FN2O 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 0 195.1289031999999 AuxInfo=1/0/N:10,9,13,14,11,12,8,5,15,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26FO1NNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s2s3;s5s7;s4;s5;s6;s6;s11;s12;s1s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3499204 0.3409008 0.2874851 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= 6328 NPrTT= 32733 LenC2= 5820 LenP2D= 19859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.15D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -709.126428758980 -708.536214228541 0.590214530439 -709.140309598935 -0.604095370394 -709.424978273633 -0.284668674698 -709.430045684583 -0.005067410950 -709.433115945760 -0.003070261178 -709.433574065473 -0.000458119713 -709.433671148325 -0.000097082852 -709.433694726830 -0.000023578505 -709.433689039011 0.000005687819 -709.433688776451 0.000000262561 -709.433689433107 -0.000000656657 -709.433689463162 -0.000000030054 -709.433689545678 -0.000000082516 -709.433689550189 -0.000000004511 -709.433689550310 -0.000000000121 -709.433689550337 -0.000000000028 -709.433689550334 0.000000000003 -709.433689550 18 7.060657314780e+02 -3.560493563980e+03 1.193310225553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383699. IVT= 110046 IEndB= 110046 NGot= 4160749568 MDV= 4049954642 LenX= 4049954642 LenY= 4049924617 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= 14878 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= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281446. 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= 14878 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= 7.87D-15 1.23D-09 XBig12= 3.90D+02 1.18D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 1.82D+02 2.67D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 8.14D-01 8.49D-02. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 5.45D-04 2.03D-03. 59 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 6.52D-08 2.01D-05. 8 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 5.41D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 9.48D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.883 -0.402 141.116 -4.340 7.773 77.555 334.399 3.990 333.023 -8.263 26.878 130.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT913.900S 2017-06-21T01:39:17.000+02:00 -24.27159 -18.72728 -14.08510 -14.07308 -9.99645 -9.99027 -9.97027 -9.96385 -9.95513 -9.92602 -9.92525 -9.92447 -9.92114 -9.91875 -9.90637 -1.09933 -0.98197 -0.92273 -0.82327 -0.78010 -0.75067 -0.70154 -0.69700 -0.65598 -0.64186 -0.58330 -0.57200 -0.54680 -0.51742 -0.49103 -0.47691 -0.45693 -0.43916 -0.43185 -0.40996 -0.40473 -0.40174 -0.39541 -0.39323 -0.38771 -0.37916 -0.37509 -0.36713 -0.36335 -0.34355 -0.34208 -0.32405 -0.30672 -0.29426 -0.26153 -0.24364 -0.21556 -0.20178 -0.18387 -0.06448 -0.05297 -0.03422 0.03254 0.04718 0.05126 0.06525 0.07729 0.08678 0.09654 0.10666 0.11173 0.12851 0.13105 0.13115 0.13806 0.14475 0.14985 0.15851 0.16407 0.17981 0.18579 0.19708 0.20324 0.21330 0.22101 0.22497 0.24517 0.25671 0.26268 0.26830 0.27559 0.28960 0.29616 0.31464 0.32617 0.33328 0.33797 0.34372 0.35764 0.36001 0.36304 0.37383 0.38352 0.38763 0.39498 0.40455 0.40708 0.41885 0.43186 0.43733 0.44020 0.45084 0.47065 0.47969 0.48995 0.50399 0.52018 0.52657 0.56125 0.58456 0.60535 0.62656 0.64037 0.64244 0.66985 0.70089 0.71496 0.72491 0.75975 0.79625 0.83811 0.84708 0.85492 0.85874 0.89124 0.89483 0.90361 0.93041 0.93985 0.95348 0.97025 0.97466 0.98997 1.01405 1.02520 1.03841 1.05574 1.07530 1.08766 1.10759 1.12014 1.15857 1.20072 1.20729 1.27572 1.30311 1.32905 1.41871 1.45904 1.52294 1.70021 1.93704 22.26236 22.35592 22.48115 22.49732 22.53211 22.55625 22.59953 22.60607 22.67316 22.69371 22.75386 31.47054 31.52827 41.57316 52.99332 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 O N N C C C C C C C C C C C H H H H H H H H H H H -0.207522 -0.258773 -0.278872 -0.134225 0.439438 0.451941 0.178254 -0.525087 -0.654276 -0.778486 -0.330803 -0.344405 -0.359351 -0.361003 0.316446 0.278183 0.270194 0.244109 0.246479 0.243312 0.243043 0.254341 0.290819 0.263136 0.257401 0.255709 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 F O N N C C C C C C C C C C C -0.207522 -0.258773 -0.278872 -0.134225 0.439438 0.451941 0.178254 -0.246904 0.106505 -0.037790 -0.039985 -0.081268 -0.101950 -0.105293 0.316446 0.00000 1.67755729e+00 -2.11574397e+00 4.72987161e-01 1.95882991e+02 -4.02238276e-01 1.41116090e+02 -4.34042578e+00 7.77280106e+00 7.75550750e+01 -6.4316 0.0001 0.0002 0.0006 2.7758 5.4005 53.5361 66.2631 86.0647 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 53.5221 66.2532 86.0556 138.3595 154.3284 173.8851 179.5207 200.3144 250.4518 277.7024 296.7550 345.3374 361.9013 390.3813 416.0612 435.8282 504.7848 553.7095 575.1275 596.5097 600.6727 627.8406 657.9750 691.1780 708.1154 789.4034 801.4280 807.3042 826.8994 839.4048 934.1939 947.2301 975.3212 990.2008 1004.7502 1029.5686 1047.3724 1091.9948 1108.9755 1131.8120 1155.7648 1168.1641 1195.7738 1205.4084 1212.7420 1292.0256 1326.8424 1372.5197 1387.1798 1406.2509 1413.9532 1438.1709 1458.4514 1470.3199 1479.5356 1494.0631 1496.4198 1592.3936 1599.3188 1613.0033 1646.1619 2973.5899 2982.9313 3060.8920 3083.9138 3110.0162 3124.1042 3153.1582 3172.1670 3176.7817 3199.3169 3245.8644 4.4646 5.2425 4.9080 1.8339 1.4432 1.8986 3.3640 2.0050 6.0985 3.8010 3.1950 6.4367 5.2373 5.5693 3.1109 5.2941 2.8395 5.1493 5.0574 4.4941 5.5845 6.4773 4.8800 3.8895 4.0990 6.0831 1.4355 1.2659 1.8400 3.0405 1.3182 1.3483 5.2417 1.6673 2.4565 2.5332 1.5497 2.1355 1.3040 1.7207 1.4282 1.7405 2.0966 7.0499 2.2918 1.2924 5.6012 4.8325 3.5017 1.3616 3.5386 1.1857 1.0593 1.0607 1.1210 1.9958 1.2980 7.2681 7.4720 6.5016 10.4420 1.0428 1.0394 1.0970 1.0909 1.0975 1.1012 1.0886 1.0907 1.0966 1.0964 1.0990 0.0075 0.0136 0.0214 0.0207 0.0203 0.0338 0.0639 0.0474 0.2254 0.1727 0.1658 0.4523 0.4041 0.5001 0.3173 0.5925 0.4263 0.9302 0.9856 0.9422 1.1872 1.5043 1.2448 1.0948 1.2110 2.2334 0.5432 0.4861 0.7413 1.2622 0.6778 0.7128 2.9378 0.9632 1.4611 1.5821 1.0016 1.5003 0.9448 1.2987 1.1240 1.3994 1.7663 6.0353 1.9859 1.2712 5.8099 5.3636 3.9700 1.5864 4.1682 1.4450 1.3275 1.3510 1.4458 2.6249 1.7126 10.8585 11.2606 9.9664 16.6717 5.4329 5.4490 6.0556 6.1126 6.2541 6.3321 6.3769 6.4666 6.5202 6.6120 6.8222 2.0764 1.2619 2.1229 2.3089 1.2848 0.8457 2.0143 1.1683 0.2773 13.5850 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