Gaussian 09 GINC-KIMIK2023 CBGUSER 000147363 EM64L-G09RevD.01 20-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 206.1332999999999 0 1 AuxInfo=1/0/N:16,14,12,11,15,7,9,10,8,13,5,6,4,1,2,3/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:25OO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s1;;s5;s5s6;s6s7;s6;s9;s8;s4s10;s10;s11s13;s12s14;s5;s7;s7;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3260.inp" -scrdir="/scratch/" chk=000147363.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 000147363 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 14 14 15 16 5 25 4 4 13 7 8 17 8 9 10 9 18 19 12 11 13 14 15 20 16 21 15 16 22 23 24 1.4211 0.9724 1.2534 1.2533 1.4229 1.5554 1.5015 1.0951 1.3702 1.3699 1.3966 1.5023 1.0946 1.0955 1.3849 1.3844 1.4072 1.4072 1.4048 1.0851 1.4048 1.085 1.4086 1.4086 1.0798 1.088 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 2 2 3 1 1 1 7 7 8 8 8 9 5 5 5 9 9 18 5 5 6 6 6 7 6 6 13 9 9 15 8 8 16 4 4 10 10 10 16 11 11 13 12 12 14 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 3 13 13 7 8 17 8 17 17 9 10 10 9 18 19 18 19 19 6 12 12 7 11 11 13 14 14 15 20 20 16 21 21 10 15 15 16 22 22 13 23 23 14 24 24 107.3712 122.2655 118.8664 118.8681 109.7379 111.3572 109.3315 103.5308 111.3218 111.4629 110.5507 124.7536 124.6956 103.1925 112.5606 110.32 111.373 109.3647 109.8413 111.1718 129.7361 119.0815 111.3647 119.174 129.4396 116.1627 116.1572 127.6801 118.7488 120.978 120.2726 118.7974 120.9817 120.2204 121.3327 118.6446 120.0227 120.0183 126.1388 113.8429 121.1955 117.1266 121.6774 121.191 119.3288 119.48 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 2 2 3 3 1 1 1 8 8 8 17 17 17 1 1 7 7 17 17 9 9 10 10 8 8 10 10 8 8 9 9 5 5 18 18 19 19 5 5 6 6 6 6 7 7 6 6 14 14 6 6 13 13 9 9 20 20 8 8 21 21 4 4 10 10 10 10 22 22 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 7 8 17 10 15 10 15 9 18 19 9 18 19 9 18 19 6 12 6 12 6 12 5 12 5 12 7 11 7 11 13 14 13 14 6 11 6 11 6 11 16 21 16 21 15 20 15 20 4 15 4 15 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 24 62.0455 176.0748 -60.3156 179.9626 0.0094 -0.0653 179.9815 114.7841 -5.3962 -128.4741 -4.1828 -124.363 112.5591 -124.0457 115.7741 -7.3038 -114.2879 64.4955 3.5566 -177.66 123.323 -57.8936 -1.3036 179.7669 178.6068 -0.3227 -1.7125 179.8253 178.377 -0.0852 -179.6564 0.3374 0.2416 -179.7646 3.7877 -177.9509 124.7784 -56.9603 -113.6284 64.6329 -178.6521 1.077 0.0497 179.7788 -0.172 179.5585 -178.3175 1.413 179.9067 -0.1407 -0.0863 179.8663 -0.0883 179.8456 179.9047 -0.1615 0.2647 -179.9607 -179.4678 0.3068 0.1818 179.9791 -179.5494 0.2479 179.8502 0.0859 -0.1036 -179.8679 -0.1599 -179.957 179.8984 0.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 6068 LenP2D= 21120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.65D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00233 0.01366 0.01531 0.01587 0.01806 0.01869 0.01986 0.01994 0.02000 0.02004 0.02016 0.02078 0.02112 0.02164 0.02169 0.02327 0.03630 0.04321 0.05548 0.05927 0.07046 0.08233 0.09384 0.09747 0.13068 0.14217 0.15365 0.15993 0.16007 0.16011 0.16295 0.21640 0.22159 0.22568 0.23519 0.24173 0.24505 0.24725 0.25088 0.25454 0.29294 0.30279 0.32240 0.33448 0.34131 0.34217 0.34550 0.34938 0.35126 0.35388 0.35426 0.35841 0.36120 0.39778 0.41680 0.42441 0.43179 0.44230 0.44602 0.45888 0.47058 0.47253 0.48291 0.51698 0.52714 0.64351 0.77083 0.81935 RFO step: Lambda=-3.46128561D-08. 1 2 0.00019114 0.00000004 0.00000036 0.00000036 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 A46 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 2.78112 1.87244 2.44823 2.44791 2.79410 2.97973 2.87829 2.10070 2.69150 2.69627 2.71039 2.87601 2.09208 2.08830 2.63160 2.64108 2.73595 2.71399 2.69229 2.06802 2.70765 2.06753 2.66188 2.65776 2.05927 2.06667 2.07088 1.90707 2.14142 2.06917 2.07260 1.98631 1.90565 1.90973 1.82181 1.91788 1.92047 1.94622 2.15835 2.17855 1.83253 1.89111 1.97010 1.92505 1.96429 1.87987 1.91051 2.28550 2.08701 1.90360 2.07798 2.30142 1.98817 2.02065 2.27437 2.06730 2.12835 2.08751 2.05755 2.11964 2.10592 2.13618 2.02489 2.12212 2.09596 2.08714 2.10008 2.13186 2.10134 2.04996 2.14654 2.07164 2.06500 1.37064 -2.88507 -0.78224 3.13415 -0.00640 -0.00706 3.13557 2.20684 0.14988 -1.93051 0.13088 -1.92607 2.27672 -1.92791 2.29832 0.21792 -2.24624 0.91563 -0.11631 3.04556 1.94071 -1.18060 0.05500 -3.10420 -3.09759 0.02639 0.03473 -3.12470 -3.09571 0.02805 3.12472 -0.01944 -0.02934 3.10968 -0.10496 3.05757 1.92883 -1.19183 -2.25453 0.90800 3.10815 -0.04632 -0.01146 3.11725 -0.00636 -3.14012 3.11260 -0.02117 -3.12974 0.01075 0.01488 -3.12781 -0.00128 -3.13860 3.13724 -0.00009 -0.01101 3.13844 3.12294 -0.01080 -0.00882 3.13809 -3.13764 0.00928 -3.13409 -0.00013 0.00854 -3.14069 0.01535 -3.13155 -3.13054 0.00574 0.00009 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00003 -0.00008 -0.00001 0.00005 -0.00010 -0.00005 -0.00001 0.00007 -0.00004 0.00001 0.00009 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00006 -0.00001 0.00001 0.00008 0.00000 0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00021 0.00010 -0.00002 -0.00007 -0.00012 -0.00011 -0.00017 0.00008 0.00021 0.00013 0.00001 0.00003 -0.00004 -0.00002 -0.00002 0.00009 -0.00006 0.00000 0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00002 -0.00002 0.00006 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00006 -0.00001 -0.00005 0.00000 0.00003 -0.00003 0.00002 -0.00004 0.00002 0.00003 -0.00005 0.00002 -0.00032 -0.00037 -0.00038 -0.00010 -0.00006 -0.00014 -0.00011 -0.00033 -0.00023 -0.00028 -0.00018 -0.00008 -0.00013 -0.00047 -0.00038 -0.00043 0.00031 0.00017 0.00016 0.00001 0.00051 0.00036 -0.00008 0.00005 -0.00017 -0.00005 -0.00005 -0.00015 0.00005 -0.00006 0.00010 0.00004 -0.00001 -0.00007 0.00015 0.00027 0.00008 0.00020 0.00005 0.00017 0.00018 0.00015 0.00003 -0.00001 0.00007 0.00004 -0.00006 -0.00009 0.00008 0.00005 0.00015 0.00012 -0.00002 0.00000 -0.00009 -0.00007 -0.00003 -0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00006 -0.00005 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00001 -0.00001 0.00002 0.00002 0.00006 -0.00004 -0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00003 -0.00002 0.00002 -0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00006 0.00000 -0.00003 0.00004 -0.00002 0.00000 0.00000 -0.00008 -0.00007 0.00004 0.00003 -0.00003 -0.00006 -0.00002 0.00002 0.00006 0.00003 0.00004 -0.00001 -0.00002 -0.00002 -0.00007 0.00000 -0.00008 0.00003 0.00012 -0.00004 0.00003 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00003 0.00010 -0.00013 -0.00001 -0.00003 0.00004 -0.00001 0.00006 -0.00005 -0.00002 -0.00006 -0.00007 -0.00026 -0.00028 -0.00026 -0.00029 0.00014 0.00027 0.00016 0.00022 0.00035 0.00024 0.00014 0.00028 0.00017 -0.00008 0.00003 -0.00014 -0.00003 -0.00004 0.00007 0.00000 -0.00009 0.00012 0.00003 0.00015 0.00018 0.00003 0.00006 -0.00015 -0.00005 -0.00001 0.00008 -0.00022 -0.00026 -0.00035 -0.00039 -0.00023 -0.00027 -0.00019 -0.00003 -0.00008 0.00008 -0.00005 -0.00007 -0.00001 -0.00003 -0.00007 -0.00004 -0.00018 -0.00015 0.00014 0.00001 0.00025 0.00013 0.00000 0.00003 0.00002 0.00005 0.00017 0.00006 0.00001 -0.00010 0.00007 0.00005 0.00004 0.00002 -0.00020 -0.00010 -0.00008 0.00003 0.00045 0.00004 -0.00008 0.00001 0.00008 -0.00004 -0.00009 -0.00005 0.00009 -0.00002 0.00001 0.00006 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00029 0.00003 0.00001 -0.00004 -0.00015 -0.00018 -0.00019 0.00010 0.00027 0.00016 0.00005 0.00002 -0.00006 -0.00004 -0.00009 0.00009 -0.00014 0.00003 0.00013 -0.00008 0.00008 0.00000 -0.00003 0.00005 -0.00002 0.00006 -0.00004 -0.00002 -0.00002 -0.00002 0.00004 -0.00003 0.00004 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00013 -0.00016 0.00001 -0.00007 0.00006 0.00002 0.00001 -0.00003 -0.00034 -0.00043 -0.00045 -0.00035 -0.00035 -0.00040 -0.00040 -0.00019 0.00004 -0.00012 0.00004 0.00027 0.00011 -0.00033 -0.00010 -0.00026 0.00023 0.00019 0.00002 -0.00002 0.00047 0.00043 -0.00008 -0.00004 -0.00006 -0.00002 0.00010 0.00003 0.00008 0.00000 -0.00005 -0.00001 -0.00002 0.00002 -0.00008 0.00001 -0.00027 -0.00019 -0.00018 -0.00010 -0.00001 0.00012 -0.00005 0.00008 0.00002 -0.00003 -0.00007 -0.00012 0.00002 0.00001 -0.00003 -0.00003 0.00012 0.00001 0.00016 0.00006 -0.00003 -0.00002 0.00002 0.00003 0.00017 0.00004 0.00004 -0.00009 0.00001 0.00000 0.00001 0.00000 -0.00020 -0.00008 -0.00009 0.00003 2.78157 1.87248 2.44814 2.44791 2.79418 2.97969 2.87820 2.10065 2.69160 2.69625 2.71040 2.87607 2.09207 2.08827 2.63161 2.64111 2.73594 2.71400 2.69227 2.06802 2.70767 2.06754 2.66190 2.65779 2.05927 2.06667 2.07088 1.90678 2.14144 2.06919 2.07256 1.98616 1.90547 1.90954 1.82191 1.91816 1.92063 1.94627 2.15837 2.17849 1.83249 1.89102 1.97019 1.92491 1.96432 1.88000 1.91043 2.28558 2.08701 1.90357 2.07803 2.30140 1.98822 2.02061 2.27435 2.06728 2.12833 2.08755 2.05752 2.11968 2.10592 2.13621 2.02489 2.12209 2.09599 2.08727 2.09992 2.13187 2.10127 2.05002 2.14656 2.07165 2.06497 1.37029 -2.88550 -0.78269 3.13380 -0.00675 -0.00746 3.13517 2.20665 0.14992 -1.93063 0.13092 -1.92580 2.27683 -1.92825 2.29821 0.21766 -2.24601 0.91582 -0.11629 3.04554 1.94118 -1.18017 0.05492 -3.10424 -3.09765 0.02637 0.03483 -3.12467 -3.09563 0.02805 3.12467 -0.01945 -0.02937 3.10970 -0.10503 3.05758 1.92856 -1.19202 -2.25472 0.90790 3.10814 -0.04621 -0.01151 3.11733 -0.00634 -3.14015 3.11253 -0.02129 -3.12973 0.01076 0.01485 -3.12785 -0.00116 -3.13859 3.13740 -0.00003 -0.01105 3.13842 3.12295 -0.01077 -0.00866 3.13813 -3.13760 0.00919 -3.13408 -0.00013 0.00855 -3.14069 0.01515 -3.13163 -3.13063 0.00578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000011 0.001201 0.000191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.092825e-08 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 14 14 15 16 5 25 4 4 13 7 8 17 8 9 10 9 18 19 12 11 13 14 15 20 16 21 15 16 22 23 24 1.4717 0.9909 1.2955 1.2954 1.4786 1.5768 1.5231 1.1116 1.4243 1.4268 1.4343 1.5219 1.1071 1.1051 1.3926 1.3976 1.4478 1.4362 1.4247 1.0943 1.4328 1.0941 1.4086 1.4064 1.0897 1.0936 1.0959 -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 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 5 2 2 3 1 1 1 7 7 8 8 8 9 5 5 5 9 9 18 5 5 6 6 6 7 6 6 13 9 9 15 8 8 16 4 4 10 10 10 16 11 11 13 12 12 14 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 3 13 13 7 8 17 8 17 17 9 10 10 9 18 19 18 19 19 6 12 12 7 11 11 13 14 14 15 20 20 16 21 21 10 15 15 16 22 22 13 23 23 14 24 24 109.2668 122.6942 118.5548 118.751 113.8071 109.1856 109.4195 104.3821 109.8867 110.0348 111.5104 123.6644 124.8219 104.9962 108.3527 112.8786 110.2974 112.5456 107.7084 109.4639 130.9497 119.5767 109.0685 119.0597 131.8617 113.9135 115.7747 130.3115 118.4477 121.9453 119.6054 117.889 121.4464 120.6603 122.3941 116.0175 121.5884 120.0898 119.584 120.3257 122.1466 120.3978 117.4541 122.9877 118.696 118.3156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 2 2 3 3 1 1 1 8 8 8 17 17 17 1 1 7 7 17 17 9 9 10 10 8 8 10 10 8 8 9 9 5 5 18 18 19 19 5 5 6 6 6 6 7 7 6 6 14 14 6 6 13 13 9 9 20 20 8 8 21 21 4 4 10 10 10 10 22 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 7 8 17 10 15 10 15 9 18 19 9 18 19 9 18 19 6 12 6 12 6 12 5 12 5 12 7 11 7 11 13 14 13 14 6 11 6 11 6 11 16 21 16 21 15 20 15 20 4 15 4 15 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 78.5317 -165.3024 -44.8192 179.5735 -0.3667 -0.4046 179.6551 126.4426 8.5877 -110.61 7.499 -110.3559 130.4464 -110.4613 131.6838 12.4861 -128.7 52.4619 -6.6643 174.4976 111.1945 -67.6437 3.1515 -177.8576 -177.479 1.512 1.9899 -179.032 -177.3709 1.6072 179.0332 -1.1139 -1.6813 178.1716 -6.0136 175.1859 110.5138 -68.2867 -129.1751 52.0243 178.084 -2.6541 -0.6564 178.6055 -0.3645 -179.9158 178.3386 -1.2127 -179.3211 0.6158 0.8525 -179.2105 -0.0732 -179.8287 179.7505 -0.005 -0.6309 179.8192 178.9312 -0.6188 -0.5056 179.7996 -179.7736 0.5316 -179.57 -0.0074 0.4892 -179.9482 0.8795 -179.4246 -179.3668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:16,14,12,11,15,7,9,10,8,13,5,6,4,1,2,3/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:25OO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s1;;s5;s5s6;s6s7;s6;s9;s8;s4s10;s10;s11s13;s12s14;s5;s7;s7;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.842973 0.000000 7.259428 2.195267 0.000000 6.905455 1.253405 1.253350 0.000000 1.421096 7.010094 6.474691 6.073316 0.000000 3.330868 4.685518 4.150791 3.705344 2.370176 0.000000 2.435508 6.424725 6.391410 5.708364 1.555388 2.373416 0.000000 2.414125 5.974901 5.134295 4.909581 1.501455 1.370166 2.401332 0.000000 3.350312 4.924708 4.976073 4.222331 2.396400 1.369917 1.502310 2.252071 0.000000 4.582304 3.592338 2.761758 2.467275 3.718304 1.396636 3.720729 2.451462 2.450591 0.000000 4.629118 4.111564 4.754673 3.734629 3.763221 2.375288 2.610692 3.547933 1.384351 2.840368 0.000000 3.179128 6.400338 5.094031 5.208732 2.613559 2.374833 3.768990 1.384878 3.547764 2.840144 4.737901 0.000000 5.590238 2.306005 2.305979 1.422896 4.719365 2.379936 4.285783 3.679152 2.800242 1.407242 2.451005 4.239698 0.000000 5.023484 4.259814 2.664585 3.009021 4.285430 2.379816 4.723123 2.801411 3.678454 1.407183 4.239873 2.450939 2.526135 0.000000 5.599912 2.706788 3.571291 2.435229 4.727399 2.728036 3.847894 4.089578 2.400127 2.438856 1.404799 5.003021 1.408585 3.778618 0.000000 4.444925 5.660458 4.023456 4.412817 3.849601 2.727764 4.732481 2.401169 4.089176 2.438752 5.003169 1.404785 3.778591 1.408586 4.866624 0.000000 2.061358 7.737057 7.136003 6.785816 1.095133 3.138101 2.203917 2.158003 3.181917 4.422487 4.505122 2.964626 5.458277 4.862611 5.482532 4.268660 0.000000 2.479329 6.889425 7.019490 6.268184 2.218928 3.148231 1.094563 3.198678 2.157208 4.431147 2.953918 4.525914 4.864125 5.471979 4.262423 5.501251 2.931359 0.000000 3.223435 6.831817 6.918719 6.189707 2.191560 3.056858 1.095549 3.093234 2.132751 4.329837 2.966398 4.399032 4.792299 5.345713 4.237410 5.364077 2.337679 1.792293 0.000000 5.095629 4.755449 5.703811 4.599413 4.315882 3.367081 2.906446 4.406142 2.154116 3.925406 1.085099 5.679665 3.431934 5.324499 2.165131 6.050936 4.991664 2.981957 3.050376 0.000000 3.203036 7.478259 6.095613 6.277397 2.911941 3.366863 4.322701 2.154566 4.406573 3.925106 5.679996 1.085022 5.324280 3.431461 6.050932 2.164500 3.001840 5.015726 4.893773 6.560540 0.000000 6.064629 4.080376 2.089091 2.863466 5.363696 3.404751 5.770208 3.875128 4.641118 2.222253 5.015370 3.378122 2.914221 1.079819 4.300540 2.092799 5.918072 6.500732 6.371133 6.092781 4.253267 0.000000 6.588328 2.420720 3.929073 2.681545 5.745992 3.815384 4.732815 5.174319 3.368882 3.435448 2.133317 6.081858 2.185746 4.698205 1.088013 5.874001 6.487383 5.033466 5.027461 2.448106 7.135023 5.069560 0.000000 5.228583 6.343531 4.466200 5.092628 4.756020 3.815055 5.763278 3.384605 5.175453 3.420094 6.075742 2.156838 4.677069 2.161882 5.858390 1.087295 5.068249 6.520098 6.375988 7.130395 2.483510 2.380516 6.828104 0.000000 0.972421 8.521122 8.094397 7.652925 1.946865 4.063532 2.594926 3.241251 3.808609 5.384125 5.006103 4.084355 6.292925 5.929112 6.126796 5.381296 2.297950 2.384509 3.189661 5.286370 4.039342 6.983885 7.057010 6.167869 0.000000 1.0903530 0.4171032 0.3097814 -9.96607 -9.93840 -9.93768 -9.93668 -9.92549 -9.92225 -9.92222 -9.92068 -9.91932 -9.91688 -9.91155 -1.13482 -0.96717 -0.96464 -0.85401 -0.79727 -0.77624 -0.72629 -0.70340 -0.68240 -0.64254 -0.59900 -0.58715 -0.56993 -0.52762 -0.49094 -0.48584 -0.48096 -0.47754 -0.47176 -0.44140 -0.43630 -0.43021 -0.41154 -0.39689 -0.38845 -0.38584 -0.37331 -0.36093 -0.34702 -0.33136 -0.31659 -0.31411 -0.29092 -0.28022 -0.25949 -0.24895 -0.24680 -0.23538 -0.22200 -0.21486 -0.12738 -0.07200 -0.05873 -0.01681 0.02584 0.04238 0.08123 0.08814 0.09767 0.10319 0.11144 0.11760 0.13493 0.14180 0.14969 0.15115 0.16199 0.17011 0.18768 0.19154 0.20263 0.20621 0.22031 0.22357 0.23767 0.24412 0.25319 0.26548 0.27644 0.28103 0.29025 0.29226 0.30565 0.31849 0.32120 0.32704 0.33293 0.33842 0.34639 0.34739 0.36539 0.36743 0.37289 0.38099 0.38654 0.39231 0.40854 0.42466 0.42758 0.44467 0.45030 0.45872 0.47606 0.48275 0.50639 0.51505 0.52756 0.54378 0.54861 0.56321 0.57130 0.58214 0.59689 0.61025 0.61901 0.64854 0.66186 0.66727 0.67383 0.69485 0.70799 0.73904 0.74845 0.75345 0.76569 0.79038 0.80264 0.80838 0.85460 0.87915 0.91000 0.91691 0.94147 0.95475 0.97258 0.98288 0.99406 1.00642 1.02630 1.06234 1.10086 1.12637 1.13089 1.15618 1.16611 1.18517 1.21319 1.22823 1.33583 1.39254 1.40351 1.44745 1.47823 1.59275 1.69858 1.81571 22.24482 22.49026 22.54076 22.57859 22.59491 22.60949 22.63996 22.68228 22.69774 22.73017 22.77816 22.85178 31.36297 41.48394 41.50027 41.60386 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 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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 1 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85948 0.94567 0.89964 1.10977 1.22286 1.13086 0.30583 0.43164 0.37593 1.13265 0.85891 0.98327 0.91696 1.11204 1.16227 1.05349 0.29991 0.32080 0.36755 1.13264 0.85892 0.98187 0.92029 1.37073 0.91311 1.05063 0.44079 0.16872 0.37564 1.15952 0.83051 0.89641 0.58436 1.02001 0.96631 0.98674 0.16402 0.06190 0.30491 1.17434 0.81399 0.73905 0.60609 0.88361 0.88647 0.81877 0.15476 0.11986 0.07878 1.17417 0.81349 0.75849 0.41531 0.95448 0.95242 0.79701 -0.04018 0.10157 0.22750 1.17421 0.81410 0.72475 0.64434 0.87221 0.89565 0.93962 0.12200 0.14005 0.25975 1.17428 0.81369 0.76199 0.33039 0.91391 0.94777 0.77626 -0.24201 -0.11291 0.20152 1.17436 0.81362 0.76719 0.34751 0.92611 0.95127 0.73167 -0.08384 -0.15336 0.18187 1.17422 0.81372 0.75840 0.37636 0.92775 0.94551 0.79445 -0.11508 -0.10209 0.19212 1.17429 0.81402 0.74660 0.56803 0.91844 0.95497 0.77929 0.01666 0.19211 0.23975 1.17434 0.81400 0.75348 0.55366 0.94571 0.94040 0.75284 0.19702 0.06070 0.22338 1.17424 0.81383 0.76000 0.35228 0.81549 0.94304 0.86850 -0.06443 -0.10747 0.22098 1.17435 0.81396 0.75487 0.55348 0.96738 0.91885 0.74031 0.14879 0.05708 0.22569 1.17438 0.81399 0.75777 0.55498 0.95807 0.92927 0.72706 0.15802 0.12583 0.21148 1.17441 0.81404 0.75764 0.52809 0.92064 0.95198 0.73569 -0.04605 0.16196 0.24129 0.52312 0.24927 0.51106 0.23920 0.51324 0.24349 0.51920 0.22561 0.51949 0.22073 0.51264 0.17691 0.51019 0.20423 0.51899 0.24233 0.49880 0.15687 -6.5776 2.5413 -1.7177 7.2577 -101.2538 -78.3918 -93.9339 -4.5970 3.8430 0.9735 -10.0606 12.8014 -2.7407 -4.5970 3.8430 0.9735 -139.7015 -4.8648 -0.5638 -13.6953 32.2015 -16.5738 11.9724 2.7021 0.4936 -5.4669 -3010.2555 -1109.4811 -150.5270 -119.2622 -4.4610 34.6545 3.1806 7.5851 -1.7897 -662.2805 -501.5826 -254.1246 28.4434 -5.4393 -10.8466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,14,12,11,15,7,9,10,8,13,5,6,4,1,2,3/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:25OO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s1;;s5;s5s6;s6s7;s6;s9;s8;s4s10;s10;s11s13;s12s14;s5;s7;s7;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.197375 0.000000 7.601571 2.273640 0.000000 7.230666 1.295546 1.295377 0.000000 1.471704 7.148440 6.664787 6.211664 0.000000 3.496654 4.799937 4.297691 3.809387 2.407114 0.000000 2.554543 6.522102 6.551039 5.815869 1.576807 2.402261 0.000000 2.441131 6.148872 5.333444 5.068961 1.523123 1.424281 2.449350 0.000000 3.592126 5.001825 5.125031 4.314474 2.458550 1.426807 1.521920 2.356826 0.000000 4.780265 3.718685 2.878622 2.564373 3.787938 1.434279 3.789898 2.520022 2.535760 0.000000 4.928927 4.141758 4.860875 3.788374 3.841518 2.434385 2.666162 3.659408 1.397602 2.925192 0.000000 3.127301 6.606368 5.316424 5.390769 2.653200 2.434307 3.825181 1.392581 3.658446 2.906928 4.855078 0.000000 5.846189 2.386608 2.388876 1.478574 4.788978 2.415942 4.337512 3.767527 2.840219 1.447802 2.479832 4.341688 0.000000 5.145785 4.462240 2.851430 3.172816 4.351237 2.431294 4.797878 2.850442 3.785485 1.436182 4.351430 2.495070 2.617085 0.000000 5.896175 2.718745 3.628114 2.448983 4.799867 2.769313 3.905411 4.185605 2.424883 2.493354 1.424697 5.105100 1.408607 3.868953 0.000000 4.465473 5.854380 4.218277 4.570998 3.899915 2.765985 4.787905 2.420525 4.184368 2.462928 5.099665 1.432827 3.854909 1.406426 4.942008 0.000000 2.118855 7.727760 7.216100 6.793945 1.111642 3.092837 2.216883 2.171585 3.137669 4.397943 4.448499 3.048752 5.400789 4.872520 5.410036 4.324645 0.000000 2.542995 6.954702 7.079957 6.312396 2.193456 3.082991 1.107082 3.109106 2.170443 4.397192 3.069148 4.407015 4.863162 5.399220 4.337188 5.378719 2.994006 0.000000 3.252288 7.011403 7.227649 6.414702 2.249981 3.227321 1.105079 3.293858 2.197075 4.556858 3.017002 4.639942 4.958924 5.612863 4.346641 5.624112 2.395265 1.786362 0.000000 5.436280 4.745167 5.792857 4.632315 4.425000 3.444013 2.999345 4.540252 2.183896 4.018988 1.094349 5.816198 3.459369 5.445592 2.183540 6.162263 4.969143 3.209927 3.062679 0.000000 3.062882 7.694503 6.327435 6.468856 2.969945 3.439021 4.394414 2.173949 4.530119 4.000698 5.809684 1.094091 5.435395 3.477959 6.163889 2.202012 3.174904 4.902876 5.143688 6.713184 0.000000 6.212773 4.197717 2.185598 2.926878 5.439985 3.429722 5.825358 3.939827 4.703484 2.189844 5.056917 3.475598 2.915017 1.089719 4.303459 2.170989 5.940829 6.405809 6.620376 6.138810 4.366931 0.000000 6.930906 2.297137 3.878090 2.586319 5.846720 3.862531 4.835793 5.279135 3.421700 3.462917 2.191481 6.178041 2.144916 4.753745 1.093633 5.925505 6.433415 5.188717 5.164625 2.518745 7.244828 5.017028 0.000000 5.219166 6.550997 4.660832 5.255648 4.815949 3.861813 5.827905 3.408748 5.279380 3.446029 6.179396 2.182150 4.758810 2.154311 5.939138 1.095860 5.157381 6.391861 6.655583 7.248569 2.517041 2.476562 6.878649 0.000000 0.990855 8.993155 8.505508 8.075721 2.027326 4.304741 2.889541 3.291441 4.185543 5.652345 5.475979 3.999982 6.655114 6.076227 6.573830 5.381384 2.298734 2.788199 3.299907 5.834110 3.817180 7.153046 7.575953 6.111012 0.000000 1.0667877 0.3917225 0.2912677 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 6034 LenP2D= 20877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.70D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -741.704841831414 -741.699387477855 0.005454353559 -739.107145647528 2.592241830327 -739.107130625231 0.000015022297 -648.497841575505 90.609289049726 -727.800391365061 -79.302549789556 -740.884721535246 -13.084330170185 -735.159806929511 5.724914605735 -741.805342405804 -6.645535476293 -741.959355179157 -0.154012773353 -742.036364290865 -0.077009111707 -742.028830213096 0.007534077768 -742.039797916126 -0.010967703030 -742.064688137333 -0.024890221207 -742.064731211154 -0.000043073821 -742.064782712171 -0.000051501017 -742.064786963204 -0.000004251033 -742.064788455181 -0.000001491977 -742.064788689635 -0.000000234454 -742.064788770525 -0.000000080890 -742.064788779976 -0.000000009451 -742.064788780346 -0.000000000370 -742.064788780414 -0.000000000068 -742.064788780463 -0.000000000048 -742.064788780 24 7.400484537301e+02 -3.842151797607e+03 1.305574760455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.58784652e+00 9.99832258e-01 -6.75809590e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.007856560 -0.020273319 0.027267031 0.039062703 0.040357216 0.002216287 0.012756674 -0.052192023 0.001029206 -0.009625046 0.008060549 -0.000719033 0.006544713 0.011688924 -0.012344579 0.011160360 -0.004174358 0.001156055 0.006166294 -0.002369995 -0.011029179 -0.032704386 -0.034667549 0.001091679 -0.000573283 0.048405585 -0.000781312 0.014081894 -0.018674216 0.000993403 -0.004037999 0.007980959 0.000033370 -0.019056061 -0.001995409 -0.001891282 -0.010319595 0.028730050 -0.000642913 -0.012762657 -0.035670893 -0.000700474 0.009472241 0.001724441 0.000358396 0.010599599 0.004209610 0.000596676 -0.004180959 -0.001561421 -0.010355198 -0.004288285 0.003340372 0.003335592 -0.002483745 0.007268764 -0.004258946 0.000603832 0.006705310 0.000227598 -0.006208296 -0.003551698 0.000230587 0.009316181 0.006624541 0.000557291 0.007506746 -0.003497683 0.000521023 0.001517735 -0.005079418 0.000125859 -0.014692098 0.008611661 0.002982861 0.052192023 0.015116114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -742.090508190710 -742.090540882133 -0.000032691424 -742.090540048513 0.000000833620 -742.090540806253 -0.000000757740 -742.090540940341 -0.000000134088 -742.090541352785 -0.000000412444 -742.090541399508 -0.000000046723 -742.090541399907 -0.000000000399 -742.090541399915 -0.000000000008 -742.090541399934 -0.000000000019 -742.090541400 10 7.386687331785e+02 -3.792032856190e+03 1.281441294073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 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 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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 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 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 1 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85943 0.94858 0.91634 1.00139 1.26796 1.15906 0.23511 0.49576 0.42232 1.13275 0.85884 0.98955 0.93012 1.11185 1.12399 1.05322 0.31957 0.32009 0.37859 1.13274 0.85885 0.98856 0.93245 1.35972 0.88723 1.04515 0.44840 0.18576 0.38206 1.15967 0.83046 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0.73657 -0.06305 0.15748 0.24372 0.51407 0.25981 0.50340 0.23711 0.51026 0.25440 0.51417 0.23208 0.51360 0.22345 0.50812 0.18772 0.50580 0.20892 0.51484 0.25410 0.48960 0.16425 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 O O O N C C C C C C C C C C C C H H H H H H H H H -0.438337 -0.218572 -0.220933 0.017363 -0.268815 -0.166155 -0.563644 0.400148 0.305676 0.322046 -0.413167 -0.416788 0.247961 -0.379499 -0.405692 -0.205889 0.226118 0.259483 0.235343 0.253753 0.262952 0.304164 0.285283 0.231054 0.346146 0.00000 -2.71513356e+00 9.18569318e-01 -6.35922184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9012 2.3348 -1.6164 7.4626 -100.0168 -79.2767 -94.5981 -3.5076 5.4064 0.1162 -8.7196 12.0205 -3.3009 -3.5076 5.4064 0.1162 -167.8341 -6.1767 3.2045 -12.9125 27.5790 -19.0601 11.1900 1.5923 1.9225 -2.0768 -3104.7835 -1153.1152 -136.1818 -122.7331 53.7207 20.4857 7.6526 20.8305 15.6956 -717.0899 -538.7108 -261.7444 18.1573 2.8631 -14.5602 0 -742.0905414 7.879E-9 2.515E-5 -6.48282,8.9369446,-2.4541246,-2.6078256,4.0195264,0.0864024 C01[X(C12H9N1O3)] -2.7151336 0.9185693 -0.6359222 @ -0.000051408 -0.000039722 0.000087503 -0.000021268 -0.000017354 -0.000001172 0.000001524 -0.000006069 0.000004607 0.000041289 0.000033517 -0.000004061 0.000090002 0.000023317 -0.000109570 -0.000000408 0.000013463 0.000008055 -0.000026799 0.000033341 0.000000766 -0.000049410 -0.000017088 0.000006077 0.000017566 -0.000006435 0.000003994 -0.000001893 -0.000000065 0.000000069 0.000008074 0.000014355 0.000002164 0.000008389 -0.000014785 0.000008761 -0.000007999 0.000003817 -0.000003356 0.000028992 0.000042173 0.000002540 -0.000002138 -0.000008676 0.000001639 -0.000019272 -0.000010537 -0.000014008 -0.000010038 -0.000011543 0.000016731 0.000006005 -0.000019828 0.000004439 0.000002732 -0.000007336 0.000001349 -0.000006718 0.000002318 -0.000000805 0.000000393 -0.000004094 -0.000003326 -0.000008819 -0.000015712 0.000000820 -0.000007140 0.000009876 0.000001183 0.000010571 -0.000002242 -0.000001241 -0.000002227 0.000005306 -0.000013157 206.1332999999999 AuxInfo=1/0/N:16,14,12,11,15,7,9,10,8,13,5,6,4,1,2,3/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:25OO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s1;;s5;s5s6;s6s7;s6;s9;s8;s4s10;s10;s11s13;s12s14;s5;s7;s7;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000147363 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,14,12,11,15,7,9,10,8,13,5,6,4,1,2,3/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:25OO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s1;;s5;s5s6;s6s7;s6;s9;s8;s4s10;s10;s11s13;s12s14;s5;s7;s7;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14859.inp" -scrdir="/scratch/" chk=000147363-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 000147363 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000100 0.000025 0.000898 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.312888e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1029.8322892732 178 420 178 56 56 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 25 25 25 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 0 206.1332999999999 AuxInfo=1/0/N:16,14,12,11,15,7,9,10,8,13,5,6,4,1,2,3/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:25OO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s1;;s5;s5s6;s6s7;s6;s9;s8;s4s10;s10;s11s13;s12s14;s5;s7;s7;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.197375 0.000000 7.601571 2.273640 0.000000 7.230666 1.295547 1.295376 0.000000 1.471704 7.148440 6.664787 6.211663 0.000000 3.496654 4.799937 4.297692 3.809386 2.407114 0.000000 2.554543 6.522103 6.551040 5.815869 1.576806 2.402261 0.000000 2.441131 6.148872 5.333444 5.068961 1.523123 1.424281 2.449350 0.000000 3.592126 5.001825 5.125031 4.314474 2.458549 1.426807 1.521920 2.356827 0.000000 4.780265 3.718684 2.878622 2.564372 3.787938 1.434279 3.789898 2.520022 2.535760 0.000000 4.928927 4.141758 4.860875 3.788374 3.841518 2.434385 2.666163 3.659408 1.397602 2.925192 0.000000 3.127300 6.606368 5.316425 5.390769 2.653200 2.434307 3.825180 1.392580 3.658446 2.906929 4.855078 0.000000 5.846189 2.386608 2.388876 1.478574 4.788978 2.415942 4.337512 3.767527 2.840219 1.447801 2.479832 4.341688 0.000000 5.145785 4.462240 2.851430 3.172815 4.351237 2.431294 4.797878 2.850442 3.785485 1.436182 4.351430 2.495071 2.617084 0.000000 5.896175 2.718746 3.628114 2.448983 4.799866 2.769313 3.905412 4.185605 2.424883 2.493354 1.424697 5.105100 1.408608 3.868953 0.000000 4.465473 5.854381 4.218278 4.570998 3.899915 2.765986 4.787905 2.420525 4.184369 2.462929 5.099666 1.432827 3.854909 1.406427 4.942008 0.000000 2.118856 7.727760 7.216100 6.793945 1.111643 3.092837 2.216882 2.171585 3.137668 4.397943 4.448499 3.048751 5.400789 4.872521 5.410035 4.324645 0.000000 2.542995 6.954702 7.079957 6.312395 2.193455 3.082991 1.107082 3.109106 2.170443 4.397191 3.069149 4.407014 4.863162 5.399220 4.337188 5.378719 2.994006 0.000000 3.252287 7.011404 7.227650 6.414702 2.249980 3.227320 1.105078 3.293858 2.197075 4.556858 3.017003 4.639941 4.958924 5.612863 4.346641 5.624111 2.395264 1.786362 0.000000 5.436280 4.745167 5.792857 4.632314 4.425000 3.444013 2.999345 4.540252 2.183896 4.018988 1.094349 5.816198 3.459369 5.445591 2.183539 6.162264 4.969143 3.209927 3.062680 0.000000 3.062882 7.694503 6.327436 6.468856 2.969946 3.439021 4.394414 2.173949 4.530119 4.000698 5.809685 1.094091 5.435395 3.477959 6.163889 2.202011 3.174905 4.902876 5.143688 6.713185 0.000000 6.212773 4.197717 2.185598 2.926877 5.439985 3.429723 5.825358 3.939828 4.703484 2.189844 5.056917 3.475599 2.915016 1.089719 4.303459 2.170990 5.940829 6.405809 6.620376 6.138810 4.366931 0.000000 6.930907 2.297137 3.878091 2.586319 5.846720 3.862532 4.835794 5.279135 3.421700 3.462917 2.191481 6.178042 2.144917 4.753745 1.093634 5.925506 6.433415 5.188718 5.164626 2.518745 7.244829 5.017028 0.000000 5.219165 6.550997 4.660833 5.255648 4.815948 3.861813 5.827905 3.408747 5.279380 3.446029 6.179396 2.182150 4.758809 2.154311 5.939138 1.095859 5.157381 6.391860 6.655583 7.248568 2.517040 2.476563 6.878649 0.000000 0.990855 8.993155 8.505509 8.075721 2.027327 4.304741 2.889540 3.291442 4.185543 5.652345 5.475979 3.999982 6.655115 6.076228 6.573830 5.381384 2.298734 2.788198 3.299906 5.834110 3.817181 7.153046 7.575954 6.111012 0.000000 C12H9NO3 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 0 206.1332999999999 AuxInfo=1/0/N:16,14,12,11,15,7,9,10,8,13,5,6,4,1,2,3/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:25OO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s1;;s5;s5s6;s6s7;s6;s9;s8;s4s10;s10;s11s13;s12s14;s5;s7;s7;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0667877 0.3917225 0.2912677 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= 6555 NPrTT= 34293 LenC2= 6034 LenP2D= 20877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.70D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -741.727482526730 -741.723560444431 0.003922082299 -739.176559551651 2.547000892780 -739.176537123973 0.000022427678 -647.850350326663 91.326186797310 -727.511975155377 -79.661624828714 -740.722634402086 -13.210659246709 -734.971300342087 5.751334060000 -741.852267384016 -6.880967041929 -741.972133119528 -0.119865735512 -742.070574657281 -0.098441537753 -742.072304727271 -0.001730069990 -742.085313898777 -0.013009171506 -742.090344802934 -0.005030904158 -742.090524529288 -0.000179726354 -742.090541460854 -0.000016931566 -742.090543306077 -0.000001845223 -742.090543363626 -0.000000057550 -742.090543382979 -0.000000019352 -742.090543395940 -0.000000012962 -742.090543400358 -0.000000004417 -742.090543400618 -0.000000000260 -742.090543400705 -0.000000000087 -742.090543400694 0.000000000011 -742.090543401 24 7.386687384008e+02 -3.792032896218e+03 1.281441325143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781489. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.76D-15 1.28D-09 XBig12= 8.73D+02 2.36D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 5.85D+02 6.77D+00. 75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 1.31D+00 1.51D-01. 75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 1.80D-03 4.66D-03. 61 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 3.19D-07 5.29D-05. 13 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 2.51D-11 9.22D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 5.98D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.680 4.780 181.753 -4.582 0.795 64.783 487.164 20.793 463.714 -14.187 3.524 103.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1434.800S 2017-07-20T03:56:46.000+02:00 -18.78998 -18.78854 -18.77992 -14.20243 -9.98221 -9.97502 -9.94823 -9.94779 -9.93951 -9.93305 -9.93267 -9.93160 -9.92811 -9.92591 -9.92397 -9.91912 -1.09835 -0.94771 -0.94146 -0.83640 -0.78381 -0.76727 -0.71506 -0.69801 -0.67601 -0.63680 -0.59488 -0.58323 -0.56076 -0.52561 -0.48610 -0.48097 -0.47563 -0.46962 -0.45922 -0.43633 -0.43458 -0.42542 -0.40119 -0.39402 -0.38839 -0.38272 -0.36449 -0.35875 -0.34394 -0.33025 -0.31802 -0.31107 -0.29444 -0.27510 -0.25916 -0.24731 -0.24603 -0.24089 -0.22741 -0.21571 -0.13393 -0.07905 -0.06489 -0.02694 0.01839 0.03561 0.06370 0.07784 0.08594 0.09445 0.10131 0.10749 0.12662 0.12993 0.13321 0.14594 0.15299 0.16399 0.17491 0.17829 0.18418 0.19951 0.20539 0.20871 0.23406 0.23769 0.24316 0.25302 0.26795 0.27455 0.27992 0.28041 0.29033 0.30532 0.31001 0.31798 0.32431 0.32953 0.33636 0.33931 0.35555 0.35969 0.36804 0.37508 0.37746 0.38898 0.39711 0.40864 0.42116 0.42273 0.43211 0.44827 0.45788 0.47742 0.49606 0.49698 0.51508 0.52713 0.53784 0.55027 0.56231 0.57525 0.58577 0.59519 0.60041 0.62115 0.65245 0.65710 0.66283 0.68643 0.69680 0.71749 0.73548 0.74582 0.75167 0.76791 0.79161 0.80196 0.84499 0.86823 0.89623 0.90789 0.93303 0.94937 0.96676 0.97193 0.98639 0.99688 1.02528 1.06928 1.08862 1.11597 1.14195 1.14907 1.16375 1.18620 1.20963 1.22796 1.31975 1.38048 1.40032 1.44294 1.47024 1.56511 1.67067 1.76764 22.23857 22.48231 22.53626 22.57734 22.58580 22.60153 22.63347 22.66527 22.68417 22.70233 22.75735 22.79651 31.35529 41.46202 41.47956 41.56886 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 O O O N C C C C C C C C C C C C H H H H H H H H H -0.438321 -0.218573 -0.220933 0.017357 -0.268861 -0.166100 -0.563649 0.400168 0.305646 0.322069 -0.413168 -0.416832 0.247992 -0.379531 -0.405702 -0.205903 0.226128 0.259490 0.235347 0.253753 0.262965 0.304171 0.285284 0.231055 0.346147 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 O O O N C C C C C C C C C C C C -0.092173 -0.218573 -0.220933 0.017357 -0.042733 -0.166100 -0.068813 0.400168 0.305646 0.322069 -0.159415 -0.153866 0.247992 -0.075361 -0.120418 0.025152 0.00000 2.70729789e+00 -9.35412060e-01 -6.44631451e-01 2.19679926e+02 4.78001083e+00 1.81753120e+02 -4.58241938e+00 7.94921147e-01 6.47834336e+01 -5.4244 -1.6324 0.0005 0.0007 0.0009 4.9828 37.0070 47.4067 92.3033 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 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 36.9902 47.4021 92.3019 167.5981 175.3354 211.0316 249.4892 272.1613 290.7865 312.5821 371.3457 404.6225 459.3315 465.2392 514.3370 523.6865 540.6313 559.6874 583.9643 619.2993 660.0279 684.6648 702.8409 754.2380 777.2350 791.2538 818.7511 834.9942 852.1851 907.0802 935.0241 981.7735 990.7603 1004.0807 1007.9740 1018.7283 1050.3027 1092.7547 1132.7526 1161.6297 1173.1506 1183.4106 1195.1305 1207.8808 1214.4914 1221.7426 1263.9222 1284.0596 1340.2868 1360.0560 1374.2890 1399.1847 1405.9758 1434.5463 1457.7644 1462.6694 1507.5808 1593.1816 1601.7353 1625.5853 2952.4231 2998.5252 3057.0527 3139.8124 3150.9275 3164.9654 3178.2777 3211.4238 3558.4755 11.5599 5.3448 4.4097 4.6876 4.1530 5.9110 1.1363 4.3819 4.2875 7.8299 8.9015 4.5410 3.7117 3.2843 5.9863 4.8419 4.3730 5.9784 6.0663 3.5384 4.9706 7.1685 5.9924 5.3760 3.0798 3.1329 2.5114 2.7297 1.4500 3.0340 1.4530 1.7309 2.1481 1.5271 2.9609 3.6310 2.3074 3.1701 2.1528 1.2071 1.2141 1.4489 2.1466 2.3833 1.3641 1.5124 2.1650 1.5015 5.1254 2.0013 2.2051 5.5261 2.6665 1.1819 4.3003 3.3004 4.9028 7.7416 7.5655 8.1841 1.0844 1.0608 1.1016 1.0885 1.0906 1.0956 1.0937 1.0937 1.0665 0.0093 0.0071 0.0221 0.0776 0.0752 0.1551 0.0417 0.1912 0.2136 0.4507 0.7232 0.4380 0.4614 0.4188 0.9331 0.7824 0.7531 1.1034 1.2188 0.7996 1.2758 1.9799 1.7441 1.8019 1.0962 1.1557 0.9919 1.1213 0.6204 1.4708 0.7484 0.9830 1.2423 0.9071 1.7724 2.2202 1.4997 2.2303 1.6275 0.9597 0.9845 1.1955 1.8065 2.0487 1.1855 1.3301 2.0378 1.4587 5.4247 2.1811 2.4537 6.3741 3.1056 1.4331 5.3842 4.1602 6.5653 11.5775 11.4359 12.7420 5.5691 5.6193 6.0659 6.3224 6.3795 6.4662 6.5090 6.6454 7.9569 0.2302 1.2615 0.6430 13.1690 2.8546 2.9969 133.5431 4.7003 4.1707 4.2104 1.6093 3.4411 0.3913 0.0235 1.6519 6.4990 4.5101 0.3130 1.2564 0.3899 9.3496 2.5327 6.0565 14.3700 12.1831 13.5756 50.1210 6.4288 38.9219 33.6376 5.6286 9.7620 6.4447 19.0093 33.4800 35.7339 14.0589 20.3675 7.9340 0.5171 101.8436 38.3571 150.4173 230.2927 29.8604 10.3382 7.5305 1.2931 96.0440 22.1455 3.0326 13.9532 7.7591 18.2562 26.3729 2.9510 37.9129 20.2436 53.5708 16.0513 39.0347 14.6387 13.4343 11.1578 9.0865 12.2149 2.3898 5.9854 4.7954 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.08 -0.06 0.15 0.03 -0.01 0.59 -0.02 0.00 -0.51 0.01 0.00 0.02 0.02 0.02 0.02 0.01 0.01 -0.05 0.00 0.01 -0.15 0.01 0.01 0.02 0.01 0.01 -0.11 0.00 0.00 -0.04 0.01 0.01 -0.12 0.00 0.01 0.09 0.01 0.00 -0.03 0.00 0.00 0.02 0.01 0.00 -0.06 0.00 0.01 0.09 0.11 0.11 0.08 0.01 -0.13 -0.21 -0.01 0.11 -0.25 0.01 0.01 -0.17 0.00 0.01 0.14 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.01 0.14 -0.06 -0.04 0.19 -0.19 -0.05 0.33 0.02 0.00 0.02 0.02 0.00 0.23 0.02 0.00 0.08 0.04 0.02 0.07 0.01 0.01 -0.07 0.01 0.00 -0.16 0.01 0.01 -0.07 0.02 0.01 -0.08 0.01 0.00 -0.06 0.02 0.01 -0.05 0.00 0.01 -0.12 0.02 0.00 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