Gaussian 09 GINC-KIMIK2067 CBGUSER 000286788 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 329.65319999999974 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,14,16,15,17,18,13,10,11,9,12,8,1,7,6,5,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1,24.1/rA:38ClO1O1O1NNN2CC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s5;s2s6s8;s8;s8;s3s5s6;s6;s10;s11;s10;s11;s1s13;s14;s15;s16;s17;s19s21;s20s22;s13;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-992.inp" -scrdir="/scratch/" chk=000286788.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286788 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 5 5 6 6 6 8 8 8 10 10 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 18 9 12 7 7 8 12 9 12 13 9 10 11 14 16 15 17 18 25 26 19 27 20 28 21 29 22 30 31 32 23 33 24 34 23 35 24 36 37 38 1.7855 1.1997 1.1995 1.1793 1.3625 1.5198 1.4605 1.426 1.4329 1.484 1.5697 1.5198 1.5214 1.4044 1.4015 1.4066 1.3996 1.5296 1.1166 1.1188 1.3963 1.0922 1.3951 1.0926 1.3984 1.0898 1.3997 1.0894 1.1103 1.1061 1.3989 1.0896 1.3997 1.0897 1.3977 1.0897 1.3967 1.0897 1.0894 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 7 8 9 9 12 4 5 5 5 9 9 10 2 2 6 8 8 14 8 8 15 3 3 5 6 6 6 18 18 25 10 10 19 11 11 20 10 10 21 11 11 22 1 1 1 13 13 31 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 12 12 12 13 13 5 9 10 11 10 11 11 6 8 8 14 16 16 15 17 17 5 6 6 18 25 26 25 26 26 19 27 27 20 28 28 21 29 29 22 30 30 13 31 32 31 32 32 23 33 33 24 34 34 23 35 35 24 36 36 21 37 37 22 38 38 118.3822 130.4523 111.1386 113.3986 123.978 122.6234 120.3416 102.3614 108.9358 113.5746 112.1513 106.3189 113.0222 124.2516 128.8723 106.8735 118.9612 121.3549 119.67 117.5622 122.805 119.6085 127.6752 126.1716 106.1519 110.3463 109.1574 108.373 110.4761 111.0227 107.3818 120.1187 119.9175 119.9627 120.1733 119.9436 119.8802 119.9643 121.1119 118.9213 119.9601 121.2069 118.8331 107.618 108.1653 108.1348 111.836 112.5184 108.4166 120.1293 119.8211 120.0496 120.1116 119.8395 120.0486 120.2803 119.6875 120.0322 120.3479 119.598 120.054 119.8359 120.0671 120.097 119.7921 120.0492 120.1583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 8 12 7 7 7 12 12 12 7 7 8 8 12 12 13 13 9 9 13 13 9 9 9 12 12 12 5 5 10 10 11 11 5 5 9 9 11 11 5 5 9 9 10 10 8 8 16 16 8 8 14 14 8 8 17 17 8 8 15 15 6 6 6 25 25 25 26 26 26 10 10 27 27 11 11 28 28 10 10 29 29 11 11 30 30 14 14 33 33 15 15 34 34 16 16 35 35 17 17 36 36 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 8 8 8 8 8 8 12 12 12 12 9 9 9 9 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 4 4 9 10 11 9 10 11 3 6 3 6 2 8 2 8 3 5 3 5 18 25 26 18 25 26 2 6 2 6 2 6 14 16 14 16 14 16 15 17 15 17 15 17 19 27 19 27 21 29 21 29 20 28 20 28 22 30 22 30 1 31 32 1 31 32 1 31 32 23 33 23 33 24 34 24 34 23 35 23 35 24 36 24 36 21 37 21 37 22 38 22 38 19 37 19 37 20 38 20 38 -177.9621 -0.0369 175.926 57.0265 -69.902 -2.3815 -121.281 111.7905 2.7162 -176.8762 -179.2407 1.1668 178.2871 -2.2665 -1.7801 177.6664 -178.8472 0.7532 1.2189 -179.1807 111.8083 -126.6045 -9.9492 -68.2649 53.3223 169.9776 -177.8713 2.7164 -61.2621 119.3256 62.7363 -116.676 -83.364 95.274 164.0527 -17.3094 43.8793 -137.4828 172.8554 -8.9438 -75.359 102.8418 48.0967 -133.7025 179.0476 -0.5727 0.3863 -179.2341 -179.1263 1.4701 -0.4978 -179.9014 179.0546 -0.3348 0.7939 -178.5954 -179.1017 0.8686 -0.9363 179.0341 -177.312 64.0265 -58.2875 61.8856 -56.7759 -179.0899 -57.1355 -175.797 61.889 -0.084 -179.9539 179.5362 -0.3338 -0.1573 -179.9637 179.2324 -0.574 0.3091 -179.6998 179.7258 -0.2832 0.4473 -179.6805 -179.5237 0.3485 -0.1073 179.9677 179.7623 -0.1626 -0.3369 179.8864 179.4692 -0.3076 -0.0053 179.9196 -179.9963 -0.0714 0.1926 179.9691 -179.679 0.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 228 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 38 38 38 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= 15576 NPrTT= 79946 LenC2= 13600 LenP2D= 43391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.00D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00373 0.00427 0.00466 0.00676 0.00742 0.00919 0.01177 0.01430 0.01699 0.01806 0.02048 0.02061 0.02081 0.02087 0.02097 0.02104 0.02105 0.02109 0.02111 0.02115 0.02116 0.02119 0.02124 0.02128 0.02155 0.02174 0.02656 0.03750 0.04402 0.04923 0.05413 0.05631 0.05885 0.07495 0.09222 0.09819 0.12304 0.12438 0.15378 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16010 0.16043 0.16068 0.18550 0.20525 0.21996 0.22001 0.22003 0.22030 0.22140 0.22652 0.23414 0.23523 0.24278 0.25022 0.25065 0.25093 0.25202 0.25845 0.26168 0.28308 0.29548 0.30011 0.30403 0.30642 0.31782 0.31957 0.32568 0.32969 0.34002 0.34244 0.34525 0.34540 0.34681 0.34849 0.34853 0.34854 0.34869 0.34885 0.34938 0.35054 0.35659 0.37943 0.40368 0.41502 0.41593 0.41823 0.41907 0.45213 0.45452 0.45674 0.45875 0.45924 0.45983 0.46194 0.48269 0.51448 0.73394 1.04963 1.13249 RFO step: Lambda=-5.37870224D-07. 1 2 3 0.00161544 0.00000111 0.00000000 0.00000063 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.55434 2.36214 2.35211 2.38121 2.71681 2.84153 2.70357 2.65413 2.69926 2.78426 2.95252 2.91436 2.92150 2.68016 2.67547 2.67910 2.67431 2.90652 2.08407 2.08360 2.66385 2.06758 2.66469 2.06879 2.67075 2.06899 2.67151 2.06797 2.07742 2.07770 2.67327 2.06978 2.67334 2.06984 2.66867 2.06993 2.66892 2.06997 2.07018 2.07011 2.04233 2.26246 1.97824 1.97997 2.16945 2.13368 2.01682 1.75521 1.93371 1.95322 1.96098 1.86989 1.97806 2.18613 2.21925 1.87759 2.07407 2.12706 2.08104 2.06141 2.13445 2.08557 2.26237 2.18871 1.83209 1.93248 1.88968 1.88149 1.92028 1.92498 1.91418 2.10043 2.08919 2.09356 2.09852 2.08831 2.09633 2.10031 2.10547 2.07705 2.09611 2.10772 2.07934 1.89136 1.85186 1.85141 1.95788 1.95842 1.94561 2.09919 2.08808 2.09591 2.09881 2.08815 2.09622 2.09835 2.08878 2.09604 2.10026 2.08618 2.09674 2.08704 2.09842 2.09771 2.08699 2.09859 2.09761 -3.10576 0.01563 3.08060 1.00378 -1.22234 -0.04404 -2.12086 1.93620 0.04305 -3.10310 -3.11814 0.01889 3.11502 -0.04777 -0.04007 3.08031 -3.12643 0.01947 0.02835 -3.10893 1.62325 -2.55344 -0.48382 -1.53299 0.57350 2.64312 -3.11042 0.05289 -1.05353 2.10979 1.12986 -1.99001 -1.40025 1.69268 2.93501 -0.25525 0.81221 -2.37804 3.02837 -0.17735 -1.34681 1.73065 0.82623 -2.37949 3.09161 -0.05004 -0.00263 3.13891 -3.09039 0.08040 0.00236 -3.11004 3.09189 -0.04247 0.01258 -3.12179 -3.09333 0.05529 -0.01673 3.13189 -3.13794 1.10661 -1.09954 1.05703 -0.98161 3.09543 -1.05689 -3.09553 0.98151 -0.00055 -3.13860 3.14109 0.00304 -0.00148 3.14132 3.13285 -0.00753 0.00110 -3.13453 3.11397 -0.02166 0.00986 -3.13087 -3.13865 0.00380 0.00402 3.14058 -3.14113 -0.00457 -0.00550 3.13826 3.13488 -0.00454 -0.00429 -3.14085 3.13132 -0.00524 0.00131 3.14074 -3.14114 -0.00172 -0.00005 -0.00021 -0.00017 0.00033 -0.00037 0.00008 0.00000 0.00009 -0.00009 0.00004 -0.00006 0.00001 -0.00004 -0.00005 -0.00002 -0.00002 -0.00002 -0.00006 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00003 -0.00012 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00016 -0.00009 0.00001 0.00008 -0.00054 -0.00011 -0.00009 0.00035 -0.00073 0.00012 0.00026 0.00029 -0.00041 0.00009 -0.00026 0.00011 -0.00010 -0.00010 0.00001 -0.00001 -0.00001 -0.00011 -0.00005 0.00009 0.00001 0.00000 -0.00002 -0.00001 -0.00005 0.00000 0.00002 -0.00005 0.00002 0.00000 -0.00006 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00001 -0.00001 -0.00008 0.00017 -0.00010 0.00003 -0.00036 0.00034 -0.00036 -0.00001 -0.00007 0.00011 -0.00007 0.00003 0.00001 -0.00025 0.00027 -0.00001 0.00010 -0.00013 0.00002 -0.00005 0.00007 0.00000 -0.00022 0.00021 0.00001 -0.00009 -0.00016 0.00039 -0.00004 -0.00003 -0.00006 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00011 0.00024 0.00034 -0.00016 -0.00031 -0.00014 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00008 -0.00055 -0.00176 -0.00164 -0.00169 -0.00124 -0.00112 -0.00117 0.00147 0.00138 0.00086 0.00077 -0.00142 -0.00091 -0.00098 -0.00046 0.00003 0.00012 -0.00040 -0.00031 -0.00174 -0.00195 -0.00190 -0.00126 -0.00147 -0.00141 0.00175 0.00123 0.00164 0.00112 0.00163 0.00111 -0.00126 -0.00150 -0.00116 -0.00141 -0.00116 -0.00140 0.00116 0.00150 0.00121 0.00155 0.00115 0.00149 0.00006 0.00015 0.00030 0.00039 -0.00014 0.00002 -0.00039 -0.00022 0.00049 0.00046 0.00016 0.00012 -0.00056 -0.00050 -0.00022 -0.00015 0.00025 -0.00001 0.00056 0.00054 0.00027 0.00084 0.00066 0.00039 0.00096 -0.00014 -0.00009 -0.00024 -0.00019 -0.00009 -0.00009 -0.00005 -0.00006 0.00032 0.00020 0.00015 0.00004 0.00021 0.00007 0.00014 0.00000 0.00007 0.00006 0.00002 0.00001 0.00008 0.00001 0.00008 0.00002 -0.00016 -0.00015 -0.00004 -0.00003 -0.00014 -0.00007 0.00000 0.00007 3.55380 2.36203 2.35202 2.38156 2.71608 2.84164 2.70383 2.65442 2.69885 2.78435 2.95226 2.91447 2.92140 2.68006 2.67548 2.67910 2.67429 2.90641 2.08403 2.08369 2.66386 2.06759 2.66467 2.06879 2.67070 2.06899 2.67153 2.06792 2.07744 2.07770 2.67321 2.06976 2.67333 2.06983 2.66868 2.06992 2.66888 2.06995 2.07017 2.07010 2.04225 2.26263 1.97814 1.98000 2.16909 2.13402 2.01646 1.75520 1.93364 1.95333 1.96090 1.86992 1.97807 2.18588 2.21952 1.87758 2.07417 2.12693 2.08106 2.06136 2.13452 2.08557 2.26215 2.18892 1.83210 1.93239 1.88952 1.88188 1.92024 1.92495 1.91412 2.10044 2.08922 2.09353 2.09851 2.08833 2.09632 2.10030 2.10549 2.07703 2.09611 2.10774 2.07931 1.89147 1.85209 1.85175 1.95772 1.95811 1.94547 2.09917 2.08810 2.09591 2.09882 2.08816 2.09620 2.09833 2.08883 2.09601 2.10025 2.08620 2.09673 2.08706 2.09841 2.09770 2.08700 2.09858 2.09760 -3.10568 0.01508 3.07884 1.00214 -1.22403 -0.04528 -2.12199 1.93503 0.04452 -3.10172 -3.11728 0.01966 3.11360 -0.04868 -0.04105 3.07985 -3.12640 0.01959 0.02795 -3.10924 1.62151 -2.55539 -0.48572 -1.53425 0.57203 2.64170 -3.10867 0.05413 -1.05189 2.11091 1.13149 -1.98890 -1.40151 1.69118 2.93384 -0.25665 0.81106 -2.37944 3.02953 -0.17585 -1.34560 1.73221 0.82738 -2.37800 3.09167 -0.04988 -0.00233 3.13930 -3.09053 0.08042 0.00197 -3.11026 3.09238 -0.04202 0.01273 -3.12167 -3.09389 0.05479 -0.01695 3.13174 -3.13768 1.10660 -1.09898 1.05757 -0.98133 3.09627 -1.05623 -3.09513 0.98247 -0.00070 -3.13870 3.14086 0.00286 -0.00157 3.14122 3.13280 -0.00760 0.00142 -3.13433 3.11413 -0.02162 0.01006 -3.13081 -3.13851 0.00381 0.00409 3.14064 -3.14111 -0.00456 -0.00542 3.13827 3.13497 -0.00452 -0.00444 -3.14100 3.13128 -0.00527 0.00118 3.14067 -3.14114 -0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000044 0.006273 0.001616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.345657e-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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 5 5 6 6 6 8 8 8 10 10 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 18 9 12 7 7 8 12 9 12 13 9 10 11 14 16 15 17 18 25 26 19 27 20 28 21 29 22 30 31 32 23 33 24 34 23 35 24 36 37 38 1.8809 1.25 1.2447 1.2601 1.4377 1.5037 1.4307 1.4045 1.4284 1.4734 1.5624 1.5422 1.546 1.4183 1.4158 1.4177 1.4152 1.5381 1.1028 1.1026 1.4096 1.0941 1.4101 1.0948 1.4133 1.0949 1.4137 1.0943 1.0993 1.0995 1.4146 1.0953 1.4147 1.0953 1.4122 1.0954 1.4123 1.0954 1.0955 1.0955 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 7 8 9 9 12 4 5 5 5 9 9 10 2 2 6 8 8 14 8 8 15 3 3 5 6 6 6 18 18 25 10 10 19 11 11 20 10 10 21 11 11 22 1 1 1 13 13 31 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 12 12 12 13 13 5 9 10 11 10 11 11 6 8 8 14 16 16 15 17 17 5 6 6 18 25 26 25 26 26 19 27 27 20 28 28 21 29 29 22 30 30 13 31 32 31 32 32 23 33 33 24 34 34 23 35 35 24 36 36 21 37 37 22 38 38 117.0171 129.6292 113.345 113.4441 124.3004 122.2508 115.5551 100.5662 110.7931 111.9113 112.3556 107.1368 113.3342 125.256 127.1536 107.5778 118.8356 121.8716 119.2349 118.11 122.295 119.4941 129.6244 125.4041 104.9709 110.723 108.2708 107.8015 110.024 110.293 109.6745 120.346 119.7017 119.9522 120.2364 119.6515 120.1108 120.3387 120.6343 119.0062 120.0984 120.7632 119.1372 108.3669 106.1036 106.0778 112.1784 112.2091 111.475 120.2745 119.6383 120.0869 120.2532 119.642 120.1048 120.2267 119.6784 120.094 120.336 119.5296 120.1344 119.5785 120.2308 120.1901 119.5756 120.2403 120.184 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 8 12 7 7 7 12 12 12 7 7 8 8 12 12 13 13 9 9 13 13 9 9 9 12 12 12 5 5 10 10 11 11 5 5 9 9 11 11 5 5 9 9 10 10 8 8 16 16 8 8 14 14 8 8 17 17 8 8 15 15 6 6 6 25 25 25 26 26 26 10 10 27 27 11 11 28 28 10 10 29 29 11 11 30 30 14 14 33 33 15 15 34 34 16 16 35 35 17 17 36 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 8 8 8 8 8 8 12 12 12 12 9 9 9 9 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 4 4 9 10 11 9 10 11 3 6 3 6 2 8 2 8 3 5 3 5 18 25 26 18 25 26 2 6 2 6 2 6 14 16 14 16 14 16 15 17 15 17 15 17 19 27 19 27 21 29 21 29 20 28 20 28 22 30 22 30 1 31 32 1 31 32 1 31 32 23 33 23 33 24 34 24 34 23 35 23 35 24 36 24 36 21 37 21 37 22 38 22 38 19 37 19 37 20 38 20 -177.9468 0.8958 176.5055 57.5125 -70.0348 -2.5236 -121.5166 110.9362 2.4667 -177.7948 -178.6564 1.0822 178.4778 -2.7372 -2.296 176.4889 -179.1314 1.1157 1.6244 -178.1285 93.0053 -146.3014 -27.721 -87.8341 32.8592 151.4395 -178.2142 3.0306 -60.3628 120.882 64.7363 -114.0189 -80.2285 96.9836 168.1634 -14.6245 46.5363 -136.2517 173.5128 -10.1616 -77.1664 99.1591 47.3395 -136.3349 177.1362 -2.8669 -0.1507 179.8463 -177.0663 4.6064 0.1349 -178.1923 177.1523 -2.4336 0.7207 -178.8653 -177.235 3.1678 -0.9586 179.4441 -179.7905 63.4041 -62.999 60.5634 -56.242 177.3549 -60.5554 -177.3607 56.2361 -0.0317 -179.8288 179.9714 0.1742 -0.0848 179.9843 179.4992 -0.4317 0.0633 -179.5953 178.4176 -1.241 0.5648 -179.3859 -179.8314 0.2179 0.2301 179.9417 -179.9737 -0.262 -0.315 179.8093 179.6157 -0.2601 -0.2457 -179.9575 179.4114 -0.3003 0.0753 179.9512 -179.9743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 329.65319999999974 AuxInfo=1/0/N:23,24,19,21,20,22,14,16,15,17,18,13,10,11,9,12,8,1,7,6,5,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1,24.1/rA:38ClO1O1O1NNN2CC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s5;s2s6s8;s8;s8;s3s5s6;s6;s10;s11;s10;s11;s1s13;s14;s15;s16;s17;s19s21;s20s22;s13;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.119353 0.000000 4.723396 4.621393 0.000000 7.511073 5.789721 2.946400 0.000000 6.122022 3.586061 2.390203 2.206927 0.000000 4.031023 2.323490 2.349570 4.239805 2.313091 0.000000 7.306757 4.842703 3.079184 1.179314 1.362489 3.652840 0.000000 6.345030 2.503445 3.621966 3.567883 1.519802 2.407686 2.476854 0.000000 5.034491 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74382 1.22406 0.97378 1.01199 1.08377 0.92094 1.78937 1.80159 1.79755 0.22829 0.22746 0.22772 0.75458 0.90817 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1.17435 0.81395 0.75529 0.53515 0.88111 0.94934 0.79920 0.15162 0.08106 0.20627 1.17434 0.81397 0.75321 0.54265 0.85657 0.91508 0.86083 0.07876 0.18575 0.15660 1.17434 0.81396 0.75158 0.55873 0.89669 0.92616 0.81222 0.23175 0.02683 0.21000 1.17434 0.81400 0.75063 0.55125 0.87463 0.88433 0.87595 0.17189 0.09358 0.22002 1.17433 0.81417 0.73078 0.76814 0.78112 0.93143 0.92854 0.07140 0.19366 0.22913 1.17437 0.81409 0.75456 0.52980 0.89968 0.92205 0.80401 0.17240 -0.02724 0.20919 1.17438 0.81410 0.75533 0.52694 0.86757 0.88485 0.87182 0.14954 0.02007 0.17957 1.17437 0.81409 0.75440 0.52493 0.88811 0.93255 0.80391 0.06486 0.09158 0.19603 1.17438 0.81410 0.75520 0.52235 0.85726 0.90325 0.86213 0.07493 0.17049 0.10296 1.17440 0.81411 0.75675 0.53302 0.88030 0.94375 0.79373 0.05336 0.12552 0.16614 1.17439 0.81412 0.75633 0.53283 0.87077 0.89276 0.85523 0.16728 0.09446 0.08431 0.50303 0.23373 0.49876 0.23144 0.51496 0.21280 0.51449 0.21731 0.52004 0.23873 0.51798 0.23436 0.50412 0.18771 0.50803 0.22190 0.51813 0.24494 0.51803 0.24623 0.51826 0.24748 0.51810 0.24600 0.51820 0.24371 0.51819 0.24421 -2.9809 0.9190 -2.1116 3.7669 -147.2264 -127.9062 -164.5791 5.3706 -0.4514 1.6640 -0.6558 18.6643 -18.0085 5.3706 -0.4514 1.6640 -249.0617 20.4428 16.4596 -72.9181 2.9010 16.7212 -77.4027 0.9081 19.2199 -4.3619 -6792.8664 -2694.0616 -1999.0577 225.8891 454.1025 119.7545 -163.8071 279.5596 -95.6596 -1419.7966 -1369.7495 -822.4117 45.7194 40.5569 66.1541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.65319999999974 AuxInfo=1/0/N:23,24,19,21,20,22,14,16,15,17,18,13,10,11,9,12,8,1,7,6,5,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1,24.1/rA:38ClO1O1O1NNN2CC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s5;s2s6s8;s8;s8;s3s5s6;s6;s10;s11;s10;s11;s1s13;s14;s15;s16;s17;s19s21;s20s22;s13;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.055976 0.000000 4.965204 4.690943 0.000000 7.698757 5.864203 2.915776 0.000000 6.230314 3.584055 2.422266 2.284223 0.000000 4.127797 2.358370 2.376875 4.238343 2.267800 0.000000 7.516486 4.905384 3.145265 1.260082 1.437675 3.682923 0.000000 6.397734 2.522423 3.664113 3.637173 1.503672 2.395657 2.508376 0.000000 5.032938 1.249991 3.555087 4.631330 2.358759 1.404506 3.727721 1.562405 0.000000 7.134177 3.170856 4.684087 4.161024 2.507172 3.522584 3.008032 1.542215 2.579246 0.000000 7.397531 3.099617 4.607298 4.294975 2.527074 3.398447 3.148976 1.545989 2.500928 2.580171 0.000000 4.991099 3.562714 1.244683 2.894015 1.430667 1.428389 2.595667 2.452097 2.368389 3.555053 3.484024 0.000000 2.779648 2.963182 2.944997 5.428940 3.685575 1.473365 5.055268 3.826844 2.544746 4.875576 4.695542 2.541096 0.000000 8.514851 4.470433 5.574177 4.267778 3.247264 4.780315 3.120635 2.549471 3.886011 1.418281 3.031494 4.546664 6.195015 0.000000 8.087845 3.248926 5.922657 5.625224 3.831151 4.372576 4.422920 2.542714 3.180500 3.024684 1.417719 4.744772 5.531317 3.318923 0.000000 6.711796 3.178723 5.164394 5.091257 3.435887 3.799282 4.096496 2.586259 2.913621 1.415800 3.788014 4.102367 4.899789 2.444870 4.023942 0.000000 7.888883 4.169597 4.574408 4.107010 2.879215 3.916099 3.204953 2.594354 3.443836 3.791104 1.415183 3.698189 5.111439 4.038746 2.447088 5.067940 0.000000 1.880875 3.656637 3.552207 6.033004 4.462445 2.477941 5.748582 4.633724 3.388460 5.303640 5.783746 3.335398 1.538065 6.665617 6.553169 4.938799 6.383180 0.000000 9.381531 5.463858 6.688475 5.254417 4.495645 5.929200 4.251429 3.853492 5.026642 2.453320 4.394883 5.721443 7.280793 1.409647 4.456025 2.821995 5.423581 7.537264 0.000000 9.143030 4.391859 6.966082 6.564743 4.977781 5.516886 5.424809 3.849675 4.422104 4.387201 2.451870 5.860385 6.573320 4.452893 1.410091 5.407674 2.824615 7.724860 5.506272 0.000000 7.786099 4.472934 6.354323 5.944527 4.636553 5.174845 5.013591 3.880857 4.322957 2.454245 4.949416 5.378573 6.220213 2.822408 5.005139 1.413302 6.230167 6.068128 2.442896 6.304944 0.000000 8.973073 5.113211 5.868381 5.324623 4.291736 5.167376 4.489710 3.885874 4.618399 4.946933 2.451099 5.055397 6.229596 5.010813 2.822222 6.224149 1.413701 7.586208 6.312634 2.443008 7.314950 0.000000 9.063764 5.471208 7.032365 6.018030 5.073763 6.098267 5.081398 4.380265 5.208288 2.839372 5.199852 6.076766 7.296952 2.449276 5.190871 2.449748 6.383503 7.285020 1.414633 6.353309 1.412201 7.358271 0.000000 9.554126 5.211217 6.949132 6.442528 5.168213 5.857404 5.456850 4.381048 5.023286 5.193031 2.836755 5.995238 6.885616 5.188288 2.449432 6.371162 2.451552 8.191049 6.353029 1.414673 7.352375 1.412334 7.350232 0.000000 2.955319 3.920576 2.643948 5.387506 3.982486 2.099025 5.226219 4.426673 3.358563 5.616843 5.162000 2.663454 1.102844 6.846975 6.136895 5.796525 5.291620 2.177967 8.000462 7.072854 7.126247 6.359560 8.126872 7.177277 0.000000 2.959190 2.633736 3.931447 6.250865 4.315828 2.092803 5.734039 4.120880 2.657418 5.189586 4.743954 3.377541 1.102596 6.528955 5.347679 5.195109 5.208999 2.181212 7.626143 6.273057 6.524876 6.160516 7.630174 6.642443 1.802991 0.000000 9.023732 4.926824 5.637054 3.984853 3.255682 5.063101 2.840425 2.734309 4.243838 2.178616 2.747545 4.666734 6.524458 1.094118 3.140288 3.436602 3.447272 7.189769 2.173544 4.048397 3.916524 4.288601 3.439715 4.548146 7.048710 6.852603 0.000000 7.981888 2.956978 6.290600 6.101509 4.184160 4.517926 4.862085 2.719598 3.164349 2.739792 2.178097 5.058136 5.622434 3.143335 1.094758 3.426080 3.438097 6.440064 4.056257 2.176172 4.280852 3.916941 4.553851 3.441575 6.385643 5.399952 3.300275 0.000000 5.731080 2.595886 4.926897 5.466963 3.610878 3.294132 4.562624 2.813563 2.520397 2.186994 4.098855 3.897464 4.149965 3.443748 4.365386 1.094861 5.356182 4.033205 3.916463 5.752722 2.167210 6.537885 3.433857 6.709969 5.132111 4.394377 4.350821 3.759948 0.000000 7.642740 4.588013 3.822942 3.329015 2.506915 3.725319 2.688433 2.825448 3.643296 4.112925 2.187360 3.170992 4.889222 4.401778 3.445585 5.365242 1.094323 6.153297 5.790823 3.918815 6.555486 2.168551 6.739053 3.435780 4.882574 5.175059 3.811500 4.351457 5.609613 0.000000 2.427601 4.377813 3.114317 5.566412 4.355998 2.793185 5.472871 4.825268 3.857106 5.402873 6.103154 3.180059 2.202431 6.675862 7.018582 5.053934 6.634544 1.099322 7.491182 8.242575 6.094357 7.923189 7.243022 8.649789 2.523833 3.108604 7.194467 6.944359 4.264419 6.262227 0.000000 2.427334 3.267811 4.271279 6.414140 4.667660 2.790535 5.965996 4.546983 3.262302 4.955574 5.754740 3.804770 2.202926 6.348929 6.338087 4.345731 6.572354 1.099473 7.088445 7.565867 5.372844 7.767415 6.677010 8.212221 3.106746 2.528375 7.003784 6.045936 3.331767 6.498521 1.817232 0.000000 10.437886 6.464390 7.482070 5.700749 5.265039 6.888329 4.777005 4.719639 6.003321 3.442678 5.048837 6.568972 8.277444 2.171125 5.053288 3.917260 5.924015 8.582322 1.095279 5.914858 3.437186 6.670973 2.180437 6.671021 8.946858 8.631721 2.497561 4.749158 5.011726 6.292822 8.499822 8.166658 0.000000 9.800237 4.924731 7.967099 7.586356 5.952863 6.365785 6.414133 4.713560 5.174621 5.039582 3.441604 6.826834 7.351461 5.046946 2.171591 5.904366 3.919902 8.438307 5.911727 1.095311 6.659856 3.437458 6.668846 2.180692 7.923463 6.949566 4.736314 2.501035 6.246973 5.014110 9.022830 8.177759 6.264047 0.000000 7.761732 4.923516 6.948063 6.804606 5.480011 5.705769 5.951115 4.758880 4.931979 3.443472 5.889362 6.033987 6.561344 3.917739 5.893183 2.174912 7.196961 6.174087 3.437680 7.190257 1.095362 8.292315 2.178393 8.294913 7.519236 6.838966 5.011852 5.082660 2.486647 7.509542 6.207214 5.354838 4.345762 7.475561 0.000000 9.519083 6.039000 6.197703 5.593863 4.910343 5.821761 4.961885 4.765366 5.472054 5.888317 3.440093 5.565394 6.800240 5.901730 3.917585 7.193015 2.173677 8.213063 7.201145 3.438099 8.294358 1.095379 8.303211 2.178959 6.765140 6.770896 5.095001 5.012301 7.495746 2.486417 8.499587 8.508658 7.490669 4.346505 9.284986 0.000000 9.925978 6.473908 8.024182 6.915823 6.128973 7.145787 6.050431 5.475628 6.271795 3.934863 6.261821 7.114319 8.302415 3.442105 6.173861 3.442938 7.432042 8.185917 2.182156 7.267382 2.179530 8.360588 1.095492 8.292739 9.147135 8.637204 4.344658 5.490609 4.336561 7.792445 8.109027 7.524701 2.515276 7.492254 2.512333 9.299130 0.000000 10.476002 6.185504 7.940649 7.396045 6.234058 6.886237 6.460677 5.476370 6.073088 6.254031 3.932205 7.031940 7.844667 6.168979 3.442392 7.418378 3.444293 9.187975 7.264592 2.182264 8.353055 2.179554 8.290840 1.095455 8.090062 7.537124 5.481512 4.347142 7.761257 4.338138 9.677605 9.221144 7.491483 2.515768 9.289038 2.513018 9.190768 0.000000 0.2748167 0.1581830 0.1390872 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= 261 261 262 262 262 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 79946 LenC2= 13558 LenP2D= 43204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.49D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 264 264 264 264 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1504.20851001034 -1503.52553909640 0.682970913945 -1504.32764252088 -0.802103424478 -1504.67325492515 -0.345612404275 -1504.67322905134 0.000025873812 -1504.70136927973 -0.028140228393 -1504.70249024762 -0.001120967891 -1504.70266949201 -0.000179244388 -1504.70268898924 -0.000019497234 -1504.70269095830 -0.000001969052 -1504.70263437703 0.000056581268 -1504.70263927946 -0.000004902431 -1504.70263775791 0.000001521550 -1504.70263960524 -0.000001847330 -1504.70263963147 -0.000000026235 -1504.70263963392 -0.000000002446 -1504.70263963419 -0.000000000271 -1504.70263963435 -0.000000000158 -1504.70263963433 0.000000000021 -1504.70263963 19 1.499734045342e+03 -7.872304108920e+03 2.696214544969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17279050e+00 3.61570037e-01 -8.30764693e-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 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031678842 -0.007159621 -0.017465463 -0.009378255 0.011881892 -0.071244565 0.049372086 -0.020807323 0.044729216 0.068652489 -0.026473513 0.111102788 0.031613757 -0.011538983 -0.051434311 -0.007465829 0.000213190 0.001387917 -0.095790952 0.033117716 -0.079226239 0.008371473 -0.000079997 0.006800122 0.017269865 -0.013233129 0.077337048 0.000427686 -0.003775222 -0.004034408 0.001056031 0.003104623 0.003110448 -0.046586959 0.019213326 -0.042628158 -0.009470042 -0.007340743 -0.000881803 -0.005380440 -0.006425276 0.004735371 0.001932268 0.007921374 -0.005044521 0.006254910 -0.000177684 -0.002506708 0.005373990 -0.003477315 0.006792067 -0.019053998 0.012859033 0.021334213 -0.008167827 0.000341870 0.004982219 -0.005071120 0.002202698 -0.007753241 0.006256095 0.007945196 -0.003668283 -0.000626732 -0.008800047 0.005039806 -0.003043327 0.010570474 0.000496525 -0.008498227 -0.006722524 -0.003123840 -0.001160507 0.007281668 -0.000227128 -0.000914054 0.002470837 0.009737863 -0.000534154 -0.001089743 -0.000142224 0.000205497 0.001447811 -0.000114577 0.002536792 -0.001106874 -0.002359675 0.002260600 0.000344868 0.002779961 -0.002228778 -0.001592702 -0.006161824 -0.001386091 -0.003898985 -0.000974535 -0.003200467 0.000628786 0.001992265 -0.002174638 0.001049537 -0.002944156 0.001948693 0.003054451 -0.001598785 -0.000581554 -0.003250240 0.002049721 -0.001338786 0.004005974 0.000054560 -0.003158336 -0.002705400 -0.000927665 0.111102788 0.023526361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1504.72955731306 -1504.73008786382 -0.000530550758 -1504.73002537587 0.000062487947 -1504.73008786338 -0.000062487510 -1504.73009276262 -0.000004899240 -1504.73009550257 -0.000002739948 -1504.73009901903 -0.000003516456 -1504.73009704180 0.000001977227 -1504.73009928443 -0.000002242633 -1504.73009934634 -0.000000061905 -1504.73009934958 -0.000000003238 -1504.73009934995 -0.000000000372 -1504.73009935002 -0.000000000073 -1504.73009934999 0.000000000034 -1504.73009935 14 1.498542755778e+03 -7.826665341414e+03 2.674143220876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701794 -18.827966 -18.793700 -18.791683 -14.156353 -14.102079 -14.093574 -10.078939 -10.052662 -10.010831 -9.975216 -9.975053 -9.944703 -9.943512 -9.926988 -9.926818 -9.924303 -9.923887 -9.923873 -9.923401 -9.922776 -9.922586 -9.922351 -9.922243 -9.180396 -7.006383 -6.992496 -6.992128 -1.092272 -1.026464 -1.000531 -0.940296 -0.889976 -0.806106 -0.793566 -0.791329 -0.751216 -0.728675 -0.697254 -0.693905 -0.690819 -0.671698 -0.662642 -0.611096 -0.592368 -0.572235 -0.568280 -0.562684 -0.547109 -0.528862 -0.499307 -0.498576 -0.476967 -0.468599 -0.461303 -0.450378 -0.442214 -0.432805 -0.430520 -0.419442 -0.417116 -0.410118 -0.405126 -0.402224 -0.393564 -0.390536 -0.389874 -0.387256 -0.373076 -0.370642 -0.367959 -0.358768 -0.344522 -0.338734 -0.331285 -0.327073 -0.318411 -0.317798 -0.284566 -0.281282 -0.276608 -0.264722 -0.264386 -0.259594 -0.248378 -0.244576 -0.243108 -0.236957 -0.213675 -0.147052 -0.093956 -0.064850 -0.059721 -0.056220 -0.048435 -0.044745 -0.020367 0.036198 0.049359 0.065970 0.069934 0.075569 0.080790 0.084984 0.096568 0.098841 0.103555 0.113935 0.117777 0.119569 0.124141 0.127322 0.131558 0.137692 0.142382 0.145651 0.152468 0.163964 0.168154 0.173732 0.178521 0.190455 0.196053 0.206451 0.210708 0.212071 0.218528 0.230731 0.234410 0.238121 0.240561 0.247463 0.255092 0.260391 0.263919 0.271849 0.274715 0.279551 0.286548 0.301408 0.307925 0.313725 0.319537 0.321395 0.322751 0.328867 0.336203 0.344405 0.347593 0.352066 0.356167 0.359074 0.361270 0.367703 0.368816 0.381974 0.387639 0.394409 0.397476 0.403338 0.404512 0.416203 0.418530 0.424764 0.431059 0.443776 0.452359 0.453890 0.462530 0.471305 0.480429 0.482423 0.500786 0.506130 0.516243 0.533100 0.540818 0.542852 0.558041 0.566477 0.572339 0.580661 0.597104 0.605229 0.610273 0.617699 0.621273 0.631215 0.633654 0.647858 0.655848 0.659108 0.681271 0.697631 0.702240 0.708222 0.711409 0.719802 0.734095 0.746622 0.756397 0.770229 0.794453 0.805275 0.816403 0.840990 0.848614 0.856433 0.868073 0.896671 0.898846 0.904914 0.906484 0.924685 0.928655 0.943218 0.949817 0.954993 0.974344 0.977868 0.988130 0.998883 1.029311 1.037549 1.045278 1.050841 1.070489 1.096938 1.111052 1.127682 1.139892 1.157551 1.182434 1.196666 1.217473 1.268454 1.291083 1.307096 1.365245 1.386050 1.405817 1.456623 1.503076 1.512899 1.517171 1.619671 1.664036 1.732967 5.893144 5.894295 5.908865 8.653992 22.262918 22.355751 22.373667 22.458471 22.470484 22.538644 22.542768 22.546598 22.566168 22.573933 22.636403 22.649630 22.665458 22.677965 22.723049 22.764332 22.766736 31.296347 31.442852 31.506576 41.452123 41.505358 41.540961 217.529213 137.017131 29.115926 29.116789 29.116436 22.048618 22.042952 22.043485 15.957856 15.954672 15.955998 15.958380 15.957285 15.954145 15.954409 15.954150 15.954430 15.955575 15.955504 15.955784 15.955968 15.955258 15.954163 15.954502 15.955201 21.398411 20.479540 20.497568 20.498103 2.528593 2.318206 2.637471 2.291156 2.119709 1.573672 1.499133 2.237899 1.814375 1.953940 1.608815 1.612125 1.641979 2.295145 1.834598 1.791905 1.806872 1.447387 1.458396 1.524763 1.550753 1.817878 1.128949 1.272483 1.696100 1.860716 1.321879 1.300030 1.360825 1.406258 1.570118 2.039676 1.582992 1.639412 1.866520 1.570679 1.475859 1.423428 1.350497 1.537172 2.023537 1.690136 1.940634 1.305228 1.036698 1.048164 1.439571 1.424948 1.397999 1.429589 2.240347 2.204180 2.186857 2.310484 2.255843 2.178739 1.224853 1.218416 1.397544 1.328434 2.602577 2.529136 2.157921 1.526614 1.382325 1.634907 1.498957 2.462766 2.401805 2.965974 1.874060 1.572120 1.692541 1.632367 1.352424 1.292361 1.925783 2.109359 1.607497 1.231841 1.225938 1.169152 1.415324 1.247050 1.417070 1.485407 1.330383 1.576641 1.703240 1.852035 1.753543 1.853412 1.557047 1.145779 1.737627 1.400498 1.879031 1.117528 1.607430 1.865987 1.486752 1.481713 1.421083 1.303628 1.560253 1.530601 1.710322 1.368368 1.438561 1.372126 1.829921 1.507451 1.999875 1.708100 1.687433 1.613922 2.200534 1.731241 2.012730 1.971135 1.600009 1.597640 1.585392 2.178771 1.814049 2.216638 1.699666 1.878709 1.652812 1.885154 1.714956 2.138788 2.076149 2.062377 1.662145 2.201541 2.438037 2.237222 1.896337 2.347207 2.791508 2.223659 2.317230 2.173091 2.409278 2.191439 2.392738 2.043668 2.057809 2.123527 2.306067 2.188114 2.015463 2.229463 2.763073 2.247148 2.956323 2.615773 2.552977 2.253852 2.143429 2.307837 2.347843 1.928898 2.475929 2.509502 2.980789 2.834217 2.877738 2.561026 2.580396 2.514798 2.562846 2.605383 2.563881 2.604988 2.708057 2.737726 2.761609 2.559132 2.702537 2.942670 2.880488 2.908526 2.897126 2.801400 2.855725 2.925484 2.789149 2.930153 2.847420 2.960302 2.938938 2.987717 3.124073 3.041414 3.084902 3.007933 2.620988 2.895666 2.656868 2.697537 2.760874 2.924101 2.641971 2.902187 2.729300 3.107854 2.903264 3.184969 2.994701 2.828055 3.317734 3.598845 3.662921 3.205692 3.678652 4.947894 5.117678 5.243425 16.518981 16.531010 16.559120 34.767155 57.407268 57.397704 57.405913 57.408557 57.402158 57.407126 57.406802 57.407375 57.400045 57.386316 57.402493 57.400425 57.396675 57.399759 57.400524 57.381716 57.382611 80.073561 80.069216 80.077537 105.846539 105.844073 105.840852 561.721076 1.498542755778D+03 PT7582.700S 2018-04-16T04:36:39.000+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 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.006112 -0.138640 -0.140382 -0.140553 -0.283083 -0.239076 0.057978 -0.036191 0.109364 0.457131 0.444031 0.243206 -0.315869 -0.347329 -0.337775 -0.402251 -0.410617 -0.622685 -0.252902 -0.244158 -0.244847 -0.237053 -0.241067 -0.242485 0.263240 0.269800 0.272239 0.268199 0.241232 0.247658 0.308176 0.270075 0.236934 0.235746 0.234253 0.235907 0.238083 0.237600 0.00000 -14.10208 -14.09357 -10.07894 -10.05266 -10.01083 -9.97522 -9.97505 -9.94470 -9.94351 -9.92699 -9.92682 -9.92430 -9.92389 -9.92387 -9.92340 -9.92278 -9.92259 -9.92235 -9.92224 -9.18040 -7.00638 -6.99250 -6.99213 -1.09227 -1.02646 -1.00053 -0.94030 -0.88998 -0.80611 -0.79357 -0.79133 -0.75122 -0.72868 -0.69725 -0.69391 -0.69082 -0.67170 -0.66264 -0.61110 -0.59237 -0.57224 -0.56828 -0.56268 -0.54711 -0.52886 -0.49931 -0.49858 -0.47697 -0.46860 -0.46130 -0.45038 -0.44221 -0.43281 -0.43052 -0.41944 -0.41712 -0.41012 -0.40513 -0.40222 -0.39356 -0.39054 -0.38987 -0.38726 -0.37308 -0.37064 -0.36796 -0.35877 -0.34452 -0.33873 -0.33129 -0.32707 -0.31841 -0.31780 -0.28457 -0.28128 -0.27661 -0.26472 -0.26439 -0.25959 -0.24838 -0.24458 -0.24311 -0.23696 -0.21368 -0.14705 -0.09396 -0.06485 -0.05972 -0.05622 -0.04843 -0.04474 -0.02037 0.03620 0.04936 0.06597 0.06993 0.07557 0.08079 0.08498 0.09657 0.09884 0.10355 0.11393 0.11778 0.11957 0.12414 0.12732 0.13156 0.13769 0.14238 0.14565 0.15247 0.16396 0.16815 0.17373 0.17852 0.19046 0.19605 0.20645 0.21071 0.21207 0.21853 0.23073 0.23441 0.23812 0.24056 0.24746 0.25509 0.26039 0.26392 0.27185 0.27472 0.27955 0.28655 0.30141 0.30793 0.31372 0.31954 0.32139 0.32275 0.32887 0.33620 0.34440 0.34759 0.35207 0.35617 0.35907 0.36127 0.36770 0.36882 0.38197 0.38764 0.39441 0.39748 0.40334 0.40451 0.41620 0.41853 0.42476 0.43106 0.44378 0.45236 0.45389 0.46253 0.47131 0.48043 0.48242 0.50079 0.50613 0.51624 0.53310 0.54082 0.54285 0.55804 0.56648 0.57234 0.58066 0.59710 0.60523 0.61027 0.61770 0.62127 0.63122 0.63365 0.64786 0.65585 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22403 0.97406 1.01217 1.08481 0.92634 1.78761 1.80070 1.79897 0.22884 0.22780 0.22793 0.72699 0.89362 0.87191 0.68083 0.93519 0.88946 1.13254 0.85910 0.97789 0.86336 1.28242 1.04468 1.04486 0.41658 0.35957 0.19812 1.13256 0.85909 0.98341 0.84730 1.14736 1.02779 1.19310 0.31117 0.34545 0.32137 1.13275 0.85882 0.99783 0.92497 1.27012 0.97447 1.04357 0.37389 0.33515 0.25140 1.15942 0.83063 0.83434 0.79293 0.96034 1.11126 0.93795 0.17114 0.40360 0.08713 1.15924 0.83092 0.82784 0.71834 0.99635 1.11365 0.97121 0.11920 0.38751 0.08201 1.16062 0.82938 0.97514 0.86793 1.04316 0.79424 0.81368 0.18745 0.21669 0.01292 1.17436 0.81355 0.72072 0.72130 0.88945 0.91367 0.76449 -0.00547 0.08638 -0.04986 1.17452 0.81386 0.78409 0.30901 0.85233 0.75112 0.88116 0.10756 0.15305 0.07152 1.17436 0.81388 0.74918 0.41702 0.88933 0.86205 0.84101 -0.13212 -0.16621 0.11360 1.17438 0.81383 0.74963 0.42532 0.83040 0.87871 0.87919 -0.04096 -0.09984 -0.04607 1.17447 0.81433 0.79370 0.12253 0.84990 0.79444 0.85528 0.09764 0.13790 0.10697 1.17431 0.81426 0.73787 0.62388 0.77667 0.91376 0.95534 0.03823 0.11949 0.15839 1.17438 0.81398 0.75484 0.55058 0.87428 0.94418 0.79692 0.15300 0.07365 0.20577 1.17437 0.81400 0.75328 0.55819 0.84559 0.91706 0.85416 0.09088 0.17958 0.15212 1.17438 0.81399 0.75153 0.57417 0.88745 0.91749 0.81181 0.22843 0.02098 0.20976 1.17437 0.81402 0.75047 0.56375 0.86480 0.87977 0.87339 0.17300 0.07765 0.21828 1.17445 0.81414 0.73519 0.76719 0.74961 0.90675 0.93458 0.09114 0.15545 0.25391 1.17440 0.81411 0.75448 0.54092 0.89155 0.91441 0.80233 0.17003 -0.02437 0.21061 1.17441 0.81412 0.75560 0.53629 0.85605 0.88222 0.86785 0.15635 0.01214 0.17968 1.17441 0.81411 0.75450 0.53576 0.87838 0.92603 0.80244 0.07467 0.08595 0.19278 1.17441 0.81412 0.75518 0.53436 0.84522 0.90308 0.85679 0.08571 0.16466 0.10056 1.17443 0.81414 0.75683 0.54417 0.86982 0.93915 0.79044 0.05921 0.12409 0.16526 1.17443 0.81415 0.75646 0.54381 0.85889 0.89185 0.84952 0.16979 0.09108 0.08899 0.50602 0.22598 0.50583 0.22270 0.51377 0.21943 0.51296 0.22323 0.51646 0.24320 0.51545 0.23914 0.50877 0.19887 0.50978 0.21053 0.51532 0.25067 0.51519 0.25225 0.51529 0.25262 0.51521 0.25145 0.51517 0.24929 0.51512 0.24989 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.035112 -0.179120 -0.168593 -0.162976 -0.288737 -0.206258 0.098802 -0.028598 0.101779 0.437895 0.435405 0.252847 -0.312201 -0.341559 -0.339219 -0.389996 -0.389504 -0.582421 -0.248482 -0.234715 -0.239049 -0.234091 -0.237533 -0.238960 0.268000 0.271471 0.266800 0.263805 0.240348 0.245414 0.292354 0.279686 0.234014 0.232560 0.232083 0.233332 0.235542 0.234986 0.00000 -1.37751205e+00 4.77358232e-01 -7.76871519e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5013 1.2133 -1.9746 4.1988 -149.3780 -127.2285 -165.9054 6.2147 0.3049 2.6317 -1.8740 20.2754 -18.4014 6.2147 0.3049 2.6317 -256.5362 27.0800 13.8205 -76.2252 6.0868 18.7213 -83.8402 5.7328 16.6338 -7.0025 -6787.0377 -2799.0207 -2107.9246 238.8042 508.5036 132.9053 -160.4129 319.9323 -92.5481 -1430.3249 -1390.7998 -866.1594 49.3372 47.2977 76.8982 0 -1504.7300993 7.525E-9 9.124E-5 -1.3932697,15.0742959,-13.6810262,4.6204998,0.2266603,1.956585 C01 [X(C17H14Cl1N3O3)] -1.3775121 0.4773582 -0.7768715 @ -0.000048265 0.000008446 0.000025027 0.000061538 0.000002010 0.000208280 -0.000121669 0.000040520 -0.000108021 0.000203562 -0.000098698 0.000248549 -0.000108275 -0.000021013 0.000435220 0.000062431 -0.000034685 0.000196129 -0.000055017 0.000085520 -0.000588355 -0.000008025 -0.000016910 -0.000121172 -0.000195264 0.000039154 -0.000229479 -0.000077363 0.000034202 0.000040740 0.000011730 -0.000005730 -0.000010012 0.000118425 -0.000011600 -0.000010689 0.000052573 0.000033932 -0.000065240 0.000046777 -0.000006851 -0.000032760 0.000013393 -0.000002175 0.000002826 0.000007113 0.000008265 0.000016421 0.000012217 0.000024728 0.000007101 0.000021923 -0.000037195 -0.000034220 0.000006453 0.000020721 -0.000002438 0.000005045 -0.000001039 0.000007034 0.000001464 -0.000023460 -0.000004066 -0.000031018 0.000003653 -0.000015722 -0.000002791 -0.000032257 0.000017775 0.000028250 0.000010138 0.000005774 -0.000005807 0.000013752 0.000005942 0.000013978 -0.000025939 -0.000023564 0.000003595 0.000007570 0.000015887 0.000004632 -0.000007147 -0.000005990 0.000001504 0.000003575 0.000016138 -0.000007749 -0.000006361 -0.000027767 -0.000007312 -0.000006689 0.000014933 -0.000013033 -0.000002331 0.000013963 0.000006448 -0.000002574 -0.000004932 0.000000951 0.000001554 0.000006559 -0.000009306 -0.000002414 0.000009877 -0.000003351 0.000006314 -0.000015169 0.000005728 -0.000007661 0.000009151 0.000004514 0.000008675 -0.000003730 329.65319999999974 AuxInfo=1/0/N:23,24,19,21,20,22,14,16,15,17,18,13,10,11,9,12,8,1,7,6,5,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1,24.1/rA:38ClO1O1O1NNN2CC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s5;s2s6s8;s8;s8;s3s5s6;s6;s10;s11;s10;s11;s1s13;s14;s15;s16;s17;s19s21;s20s22;s13;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000286788 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H14ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.65319999999974 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,14,16,15,17,18,13,10,11,9,12,8,1,7,6,5,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1,24.1/rA:38ClO1O1O1NNN2CC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s5;s2s6s8;s8;s8;s3s5s6;s6;s10;s11;s10;s11;s1s13;s14;s15;s16;s17;s19s21;s20s22;s13;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1747.inp" -scrdir="/scratch/" chk=000286788-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286788 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000598 0.000109 0.081801 0.028022 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.454710e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2149.2492092852 276 644 276 89 89 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.65319999999974 AuxInfo=1/0/N:23,24,19,21,20,22,14,16,15,17,18,13,10,11,9,12,8,1,7,6,5,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1,24.1/rA:38ClO1O1O1NNN2CC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s5;s2s6s8;s8;s8;s3s5s6;s6;s10;s11;s10;s11;s1s13;s14;s15;s16;s17;s19s21;s20s22;s13;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.055976 0.000000 4.965204 4.690944 0.000000 7.698757 5.864203 2.915776 0.000000 6.230314 3.584055 2.422266 2.284224 0.000000 4.127796 2.358371 2.376875 4.238344 2.267800 0.000000 7.516487 4.905384 3.145265 1.260082 1.437675 3.682924 0.000000 6.397733 2.522423 3.664113 3.637174 1.503672 2.395657 2.508377 0.000000 5.032938 1.249991 3.555087 4.631330 2.358758 1.404506 3.727721 1.562405 0.000000 7.134177 3.170855 4.684087 4.161025 2.507172 3.522584 3.008032 1.542215 2.579246 0.000000 7.397531 3.099618 4.607298 4.294975 2.527074 3.398448 3.148976 1.545989 2.500929 2.580171 0.000000 4.991098 3.562713 1.244684 2.894015 1.430668 1.428388 2.595667 2.452097 2.368389 3.555053 3.484024 0.000000 2.779648 2.963183 2.944997 5.428940 3.685575 1.473365 5.055269 3.826845 2.544746 4.875576 4.695543 2.541096 0.000000 8.514851 4.470434 5.574178 4.267778 3.247263 4.780316 3.120635 2.549471 3.886011 1.418281 3.031494 4.546664 6.195016 0.000000 8.087845 3.248926 5.922658 5.625225 3.831151 4.372578 4.422921 2.542714 3.180501 3.024685 1.417720 4.744772 5.531318 3.318924 0.000000 6.711796 3.178723 5.164395 5.091258 3.435887 3.799283 4.096496 2.586260 2.913622 1.415799 3.788014 4.102367 4.899790 2.444870 4.023943 0.000000 7.888883 4.169597 4.574409 4.107011 2.879215 3.916099 3.204953 2.594354 3.443837 3.791104 1.415183 3.698190 5.111440 4.038746 2.447089 5.067940 0.000000 1.880875 3.656637 3.552206 6.033004 4.462445 2.477940 5.748582 4.633723 3.388459 5.303639 5.783745 3.335397 1.538064 6.665617 6.553170 4.938799 6.383180 0.000000 9.381531 5.463858 6.688476 5.254417 4.495645 5.929201 4.251429 3.853492 5.026643 2.453320 4.394882 5.721444 7.280794 1.409647 4.456025 2.821995 5.423580 7.537264 0.000000 9.143029 4.391858 6.966083 6.564743 4.977781 5.516887 5.424809 3.849675 4.422104 4.387202 2.451870 5.860385 6.573320 4.452894 1.410090 5.407675 2.824614 7.724860 5.506272 0.000000 7.786099 4.472935 6.354324 5.944527 4.636553 5.174846 5.013591 3.880857 4.322958 2.454244 4.949416 5.378573 6.220213 2.822408 5.005139 1.413302 6.230167 6.068128 2.442896 6.304944 0.000000 8.973073 5.113211 5.868381 5.324623 4.291736 5.167376 4.489710 3.885874 4.618399 4.946934 2.451099 5.055397 6.229596 5.010813 2.822222 6.224149 1.413701 7.586207 6.312634 2.443008 7.314950 0.000000 9.063763 5.471208 7.032365 6.018030 5.073763 6.098267 5.081398 4.380265 5.208288 2.839372 5.199851 6.076765 7.296952 2.449276 5.190871 2.449747 6.383503 7.285020 1.414634 6.353309 1.412201 7.358271 0.000000 9.554126 5.211217 6.949133 6.442528 5.168213 5.857405 5.456850 4.381048 5.023287 5.193031 2.836755 5.995238 6.885616 5.188288 2.449432 6.371162 2.451552 8.191049 6.353029 1.414672 7.352375 1.412334 7.350232 0.000000 2.955318 3.920576 2.643948 5.387506 3.982487 2.099025 5.226219 4.426673 3.358563 5.616842 5.162001 2.663453 1.102844 6.846975 6.136895 5.796526 5.291621 2.177967 8.000462 7.072854 7.126248 6.359560 8.126872 7.177278 0.000000 2.959191 2.633736 3.931447 6.250864 4.315828 2.092802 5.734039 4.120880 2.657417 5.189586 4.743953 3.377540 1.102596 6.528955 5.347679 5.195109 5.208999 2.181212 7.626143 6.273056 6.524876 6.160515 7.630174 6.642442 1.802991 0.000000 9.023731 4.926824 5.637054 3.984853 3.255682 5.063101 2.840425 2.734309 4.243838 2.178616 2.747545 4.666733 6.524458 1.094118 3.140288 3.436602 3.447271 7.189768 2.173544 4.048397 3.916524 4.288600 3.439716 4.548146 7.048709 6.852603 0.000000 7.981888 2.956978 6.290601 6.101510 4.184160 4.517927 4.862086 2.719599 3.164350 2.739792 2.178097 5.058136 5.622434 3.143336 1.094759 3.426081 3.438098 6.440064 4.056257 2.176173 4.280852 3.916941 4.553851 3.441575 6.385644 5.399951 3.300275 0.000000 5.731080 2.595886 4.926897 5.466962 3.610877 3.294132 4.562624 2.813563 2.520397 2.186994 4.098855 3.897463 4.149965 3.443748 4.365387 1.094861 5.356182 4.033205 3.916463 5.752722 2.167210 6.537885 3.433857 6.709968 5.132111 4.394377 4.350820 3.759948 0.000000 7.642740 4.588013 3.822942 3.329015 2.506915 3.725320 2.688433 2.825448 3.643296 4.112925 2.187359 3.170992 4.889222 4.401778 3.445585 5.365242 1.094323 6.153296 5.790822 3.918815 6.555485 2.168551 6.739052 3.435780 4.882575 5.175059 3.811499 4.351457 5.609612 0.000000 2.427601 4.377813 3.114318 5.566412 4.355998 2.793185 5.472871 4.825268 3.857106 5.402873 6.103154 3.180058 2.202431 6.675863 7.018583 5.053934 6.634545 1.099322 7.491183 8.242575 6.094358 7.923189 7.243022 8.649789 2.523832 3.108604 7.194467 6.944359 4.264419 6.262228 0.000000 2.427334 3.267811 4.271279 6.414140 4.667660 2.790535 5.965996 4.546982 3.262302 4.955574 5.754740 3.804769 2.202927 6.348929 6.338087 4.345731 6.572354 1.099474 7.088445 7.565867 5.372843 7.767414 6.677010 8.212221 3.106746 2.528375 7.003783 6.045936 3.331766 6.498521 1.817232 0.000000 10.437886 6.464391 7.482070 5.700750 5.265039 6.888330 4.777005 4.719640 6.003322 3.442679 5.048837 6.568973 8.277444 2.171125 5.053289 3.917260 5.924015 8.582322 1.095279 5.914859 3.437186 6.670974 2.180438 6.671021 8.946859 8.631721 2.497562 4.749158 5.011727 6.292822 8.499823 8.166658 0.000000 9.800236 4.924731 7.967099 7.586356 5.952862 6.365785 6.414133 4.713560 5.174621 5.039582 3.441604 6.826833 7.351462 5.046946 2.171590 5.904366 3.919902 8.438307 5.911726 1.095311 6.659856 3.437457 6.668846 2.180691 7.923463 6.949566 4.736314 2.501035 6.246973 5.014110 9.022830 8.177759 6.264047 0.000000 7.761731 4.923515 6.948063 6.804606 5.480010 5.705769 5.951115 4.758879 4.931979 3.443471 5.889362 6.033987 6.561344 3.917739 5.893183 2.174912 7.196960 6.174086 3.437681 7.190257 1.095362 8.292314 2.178393 8.294912 7.519236 6.838965 5.011852 5.082660 2.486646 7.509541 6.207214 5.354837 4.345762 7.475561 0.000000 9.519083 6.039000 6.197704 5.593863 4.910343 5.821762 4.961885 4.765366 5.472054 5.888317 3.440093 5.565395 6.800240 5.901730 3.917584 7.193015 2.173677 8.213063 7.201145 3.438098 8.294359 1.095379 8.303211 2.178959 6.765141 6.770896 5.095001 5.012302 7.495746 2.486417 8.499587 8.508658 7.490670 4.346505 9.284986 0.000000 9.925978 6.473909 8.024183 6.915823 6.128974 7.145788 6.050431 5.475628 6.271796 3.934864 6.261822 7.114319 8.302415 3.442105 6.173862 3.442938 7.432042 8.185917 2.182157 7.267383 2.179530 8.360588 1.095492 8.292740 9.147136 8.637205 4.344659 5.490610 4.336561 7.792445 8.109028 7.524701 2.515277 7.492255 2.512334 9.299130 0.000000 10.476002 6.185503 7.940650 7.396046 6.234058 6.886237 6.460677 5.476370 6.073089 6.254032 3.932205 7.031940 7.844667 6.168980 3.442392 7.418378 3.444293 9.187974 7.264591 2.182263 8.353055 2.179554 8.290840 1.095455 8.090063 7.537124 5.481512 4.347142 7.761257 4.338138 9.677606 9.221144 7.491483 2.515768 9.289038 2.513018 9.190769 0.000000 C17H14ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.65319999999974 AuxInfo=1/0/N:23,24,19,21,20,22,14,16,15,17,18,13,10,11,9,12,8,1,7,6,5,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1,24.1/rA:38ClO1O1O1NNN2CC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s5;s2s6s8;s8;s8;s3s5s6;s6;s10;s11;s10;s11;s1s13;s14;s15;s16;s17;s19s21;s20s22;s13;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2748167 0.1581830 0.1390872 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= 15576 NPrTT= 79946 LenC2= 13558 LenP2D= 43204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.49D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 264 264 264 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1504.21105191358 -1503.08262176622 1.128430147366 -1503.92682566817 -0.844203901952 -1504.47463341610 -0.547807747930 -1504.59901539039 -0.124381974293 -1504.71467587756 -0.115660487168 -1504.72685187856 -0.012176001003 -1504.72942634398 -0.002574465418 -1504.72997785502 -0.000551511039 -1504.73000877133 -0.000030916308 -1504.73001710548 -0.000008334147 -1504.73008891309 -0.000071807609 -1504.73008982372 -0.000000910635 -1504.73008266266 0.000007161062 -1504.73009274099 -0.000010078327 -1504.73009367394 -0.000000932955 -1504.73009369075 -0.000000016808 -1504.73009369110 -0.000000000354 -1504.73009369128 -0.000000000176 -1504.73009369129 -0.000000000015 -1504.73009369 20 1.498542747263e+03 -7.826665237802e+03 2.674143187562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250918 IEndB= 250918 NGot= 402653184 MDV= 402495359 LenX= 402495359 LenY= 402418742 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 4.80D+02 9.89D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 2.93D+02 2.49D+00. 114 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.07D+00 6.74D-02. 114 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 9.73D-04 2.38D-03. 100 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.61D-07 3.30D-05. 24 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.40D-11 5.21D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 5.70D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 583 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.379 3.503 217.977 1.836 -12.411 196.081 424.485 5.522 378.099 -2.555 -48.515 462.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6848.800S 2018-04-16T05:05:21.000+02:00 -100.70178 -18.82797 -18.79371 -18.79167 -14.15636 -14.10208 -14.09357 -10.07894 -10.05265 -10.01083 -9.97522 -9.97505 -9.94470 -9.94353 -9.92699 -9.92682 -9.92431 -9.92388 -9.92388 -9.92340 -9.92277 -9.92260 -9.92235 -9.92226 -9.18039 -7.00637 -6.99249 -6.99212 -1.09227 -1.02646 -1.00053 -0.94030 -0.88997 -0.80610 -0.79356 -0.79132 -0.75121 -0.72868 -0.69726 -0.69391 -0.69082 -0.67170 -0.66264 -0.61110 -0.59237 -0.57224 -0.56828 -0.56269 -0.54711 -0.52886 -0.49930 -0.49858 -0.47697 -0.46860 -0.46130 -0.45038 -0.44222 -0.43281 -0.43052 -0.41944 -0.41712 -0.41012 -0.40512 -0.40222 -0.39357 -0.39054 -0.38988 -0.38726 -0.37307 -0.37064 -0.36795 -0.35877 -0.34453 -0.33874 -0.33129 -0.32707 -0.31841 -0.31780 -0.28457 -0.28129 -0.27660 -0.26472 -0.26438 -0.25959 -0.24838 -0.24458 -0.24311 -0.23696 -0.21367 -0.14705 -0.09395 -0.06485 -0.05972 -0.05622 -0.04844 -0.04474 -0.02037 0.03620 0.04939 0.06601 0.06996 0.07557 0.08081 0.08497 0.09657 0.09884 0.10357 0.11392 0.11777 0.11956 0.12414 0.12732 0.13157 0.13768 0.14238 0.14565 0.15248 0.16396 0.16816 0.17374 0.17853 0.19048 0.19606 0.20650 0.21074 0.21207 0.21847 0.23074 0.23441 0.23813 0.24057 0.24745 0.25508 0.26038 0.26392 0.27183 0.27473 0.27952 0.28656 0.30140 0.30791 0.31371 0.31954 0.32139 0.32274 0.32886 0.33622 0.34441 0.34759 0.35209 0.35612 0.35907 0.36127 0.36772 0.36884 0.38195 0.38761 0.39440 0.39746 0.40335 0.40450 0.41616 0.41856 0.42477 0.43104 0.44379 0.45236 0.45391 0.46254 0.47131 0.48042 0.48240 0.50080 0.50612 0.51623 0.53313 0.54083 0.54290 0.55804 0.56648 0.57231 0.58067 0.59711 0.60526 0.61026 0.61769 0.62132 0.63119 0.63360 0.64788 0.65585 0.65901 0.68126 0.69765 0.70225 0.70823 0.71141 0.71981 0.73411 0.74663 0.75643 0.77026 0.79449 0.80534 0.81647 0.84099 0.84863 0.85645 0.86809 0.89667 0.89885 0.90490 0.90649 0.92469 0.92863 0.94322 0.94984 0.95500 0.97435 0.97786 0.98810 0.99885 1.02930 1.03756 1.04527 1.05082 1.07049 1.09691 1.11106 1.12768 1.13989 1.15755 1.18242 1.19667 1.21748 1.26843 1.29108 1.30708 1.36526 1.38606 1.40583 1.45662 1.50307 1.51289 1.51718 1.61961 1.66399 1.73301 5.89310 5.89431 5.90889 8.65401 22.26292 22.35575 22.37366 22.45847 22.47049 22.53865 22.54276 22.54659 22.56617 22.57393 22.63639 22.64963 22.66546 22.67796 22.72305 22.76432 22.76674 31.29634 31.44285 31.50658 41.45212 41.50535 41.54098 217.52922 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.035133 -0.179287 -0.168621 -0.162977 -0.288753 -0.206474 0.098806 -0.028747 0.102200 0.437863 0.435232 0.253074 -0.312409 -0.341340 -0.339274 -0.390190 -0.389156 -0.582326 -0.248550 -0.234715 -0.239002 -0.234068 -0.237482 -0.238989 0.268023 0.271521 0.266785 0.263749 0.240393 0.245323 0.292353 0.279679 0.234038 0.232546 0.232072 0.233311 0.235526 0.234999 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O N N N C C C C C C C C C C C C C C C C C -0.035133 -0.179287 -0.168621 -0.162977 -0.288753 -0.206474 0.098806 -0.028747 0.102200 0.437863 0.435232 0.253074 0.227134 -0.074555 -0.075525 -0.149797 -0.143833 -0.010294 -0.014512 -0.002169 -0.006930 -0.000757 -0.001956 -0.003990 0.00000 -1.29137488e+00 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