Gaussian 09 GINC-KIMIK2073 CBGUSER 000227002 EM64L-G09RevD.01 8-Jan-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 348.2492999999998 0 1 AuxInfo=1/0/N:25,23,21,22,15,16,12,13,18,19,24,17,14,20,11,9,8,7,10,4,5,6,2,3,1/E:(5,6)(7,8)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s7;s5s6;s1;s11;s11;s8;s12s14;s13s14;;s17;s9s17;s10s18;s17;s20;s21s22;s4s8;s24;s12;s13;s15;s16;s7;s8;s18;s19;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25678.inp" -scrdir="/scratch/" chk=000227002.chk nprocshared=4 mem=3800MB #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 000227002 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 32 16 16 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 2 2 2 2 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 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 1 1 1 4 5 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 19 20 21 21 22 22 23 24 25 25 25 2 3 7 11 24 10 10 9 30 14 24 31 19 20 12 13 15 26 16 27 15 16 28 29 18 19 21 20 32 33 22 23 34 23 35 36 25 37 38 39 1.4501 1.4504 1.7032 1.7684 1.2267 1.2548 1.2548 1.4526 1.027 1.3951 1.4015 1.0179 1.3019 1.42 1.3837 1.3836 1.3949 1.0858 1.3949 1.0855 1.3947 1.3949 1.0811 1.087 1.3949 1.4543 1.3949 1.3948 1.0875 1.1053 1.3949 1.3948 1.0869 1.3949 1.0871 1.0862 1.5081 1.0937 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 9 14 14 24 7 5 5 6 1 1 12 11 11 15 11 11 16 8 8 15 12 12 14 13 13 14 18 18 19 17 17 20 9 9 17 10 10 18 17 17 23 20 20 23 21 21 22 4 4 8 24 24 24 37 37 38 1 1 1 1 1 1 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 7 11 7 11 11 9 30 30 24 31 31 19 6 20 20 12 13 13 15 26 26 16 27 27 15 16 16 14 28 28 14 29 29 19 21 21 20 32 32 17 33 33 18 22 22 23 34 34 23 35 35 22 36 36 8 25 25 37 38 39 38 39 39 120.4128 109.308 106.9647 108.9834 107.9396 101.5685 116.1006 120.7388 118.2735 128.1258 115.2498 116.6244 113.7911 122.0381 118.9773 118.9846 119.1983 119.1761 121.6256 119.1926 121.8295 118.9768 119.1857 121.9275 118.8847 119.9952 119.9986 120.0062 119.9928 115.7383 124.2688 119.9971 119.2182 120.7846 120.0323 119.9892 119.9785 120.0101 119.5896 120.4003 122.6373 120.3143 117.0483 120.0503 119.9561 119.9936 120.0078 120.8499 119.1423 120.0028 122.044 117.9532 119.9966 119.9833 120.0201 127.4388 120.7959 111.765 109.731 109.8262 109.8442 108.9852 109.5417 108.8925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 7 7 1 30 24 24 31 31 14 14 31 31 7 7 5 5 6 6 1 1 13 13 1 1 12 12 11 11 26 26 11 11 27 27 8 8 16 16 8 8 15 15 19 19 21 21 18 18 21 21 18 18 19 19 17 17 32 32 10 10 18 18 17 17 34 34 20 20 35 35 4 4 4 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 7 7 7 7 7 7 11 11 11 11 11 11 9 9 14 14 14 14 24 24 24 24 19 19 20 20 20 20 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 9 30 9 30 9 30 12 13 12 13 12 13 19 19 15 16 15 16 4 25 4 25 17 33 18 22 18 22 15 26 15 26 16 27 16 27 14 28 14 28 14 29 14 29 12 28 12 28 13 29 13 29 20 32 20 32 9 33 9 33 23 34 23 34 10 22 10 22 23 35 23 35 22 36 22 36 21 36 21 36 37 38 39 37 38 39 173.8653 19.0389 -52.6809 152.4926 61.0788 -93.7477 155.4631 -24.5554 24.5383 -155.4802 -89.9986 89.9829 178.406 -26.1213 -0.0116 -179.9582 179.9994 0.0528 0.1966 -179.9974 -179.8145 -0.0085 179.4537 -0.4215 179.9123 0.0044 -0.1072 179.9848 179.9855 0.3762 0.0045 -179.6048 -179.976 -0.4921 0.005 179.489 -0.003 -179.9014 179.6177 -0.2808 -0.0161 179.8775 -179.5159 0.3777 -179.9547 -0.0654 -0.0081 179.8812 179.9643 0.0724 0.0177 -179.8742 -179.9608 0.0149 -0.0009 179.9748 0.0399 179.9189 -179.92 -0.041 0.0022 -179.9927 179.9621 -0.0328 -179.9117 -0.0037 0.1129 -179.9792 179.9151 -0.0726 0.0071 -179.9806 0.0011 179.9916 179.9961 -0.0133 -0.0058 -179.9963 179.9825 -0.0081 117.9826 -1.7995 -121.5379 -61.8381 178.3798 58.6414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 234 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 39 39 39 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= 16653 NPrTT= 85644 LenC2= 13349 LenP2D= 40696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.11D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00175 0.00624 0.00707 0.01097 0.01356 0.01396 0.01509 0.01704 0.01727 0.01781 0.01936 0.01960 0.02053 0.02145 0.02147 0.02153 0.02156 0.02157 0.02157 0.02160 0.02166 0.02189 0.02210 0.02220 0.02253 0.02277 0.02444 0.03014 0.03738 0.03870 0.06232 0.06604 0.07356 0.09183 0.09941 0.10069 0.11825 0.13093 0.14265 0.15280 0.15687 0.15787 0.15968 0.15986 0.16000 0.16001 0.16009 0.16027 0.16109 0.16147 0.16468 0.16959 0.19292 0.21012 0.21807 0.21987 0.22063 0.22255 0.22821 0.23036 0.23133 0.23374 0.23598 0.24477 0.24865 0.25044 0.25147 0.25219 0.25686 0.25983 0.26533 0.31908 0.33109 0.34168 0.34469 0.34630 0.35098 0.35156 0.35168 0.35198 0.35263 0.35306 0.35375 0.35703 0.37586 0.38967 0.40706 0.42289 0.42380 0.42595 0.42993 0.43596 0.44687 0.44860 0.45854 0.46432 0.46449 0.46497 0.46511 0.46636 0.47453 0.48106 0.49658 0.54737 0.55994 0.69667 0.75900 0.81470 0.88246 0.90663 RFO step: Lambda=-2.17564164D-09. 1 2 0.00051100 0.00000005 0.00000003 0.00000002 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 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 3.07386 3.06532 3.66390 3.52517 2.38608 2.44024 2.43712 2.55223 1.97258 2.67945 2.65506 1.93218 2.49376 2.81411 2.65286 2.65590 2.66362 2.06808 2.65499 2.06766 2.69114 2.69393 2.06160 2.07272 2.68539 2.77419 2.68979 2.65331 2.06479 2.09088 2.67365 2.66853 2.07250 2.66315 2.06479 2.06842 2.88274 2.08511 2.08550 2.08573 2.14002 1.74857 1.92913 1.92950 1.90326 1.77389 1.98766 1.86743 2.12631 2.24392 2.01519 2.02406 2.13101 2.16503 2.05618 2.06198 2.07092 2.05609 2.15597 2.06968 2.10428 2.10911 2.05325 2.10771 2.12203 2.14394 2.04327 2.09596 2.08627 2.11164 2.08528 2.10523 2.08316 2.09480 2.12024 2.07611 2.08682 2.07491 2.10207 2.10620 2.10462 2.13002 2.04833 2.07016 2.06931 2.14372 2.11068 2.08376 2.08874 2.05871 2.08930 2.13518 2.10224 2.09182 2.08912 2.15205 2.13175 1.99938 1.89962 1.90036 1.99300 1.86888 1.89930 1.89879 -2.98709 -0.58550 -0.70581 1.69577 1.31290 -2.56870 2.74249 -0.37769 0.34131 -2.77887 -1.69659 1.46641 2.75457 0.47471 -0.02060 3.11597 3.12853 -0.01809 0.00205 -3.13796 3.13607 -0.00394 3.08485 -0.03411 3.13633 -0.00762 -0.00654 3.13269 -3.12096 0.00412 -0.00208 3.12300 3.12033 -0.00036 0.00127 -3.11942 -0.00137 -3.14124 -3.12640 0.01691 0.00299 -3.13441 3.12349 -0.01391 -3.14126 -0.00137 0.00551 -3.13778 3.14009 -0.00572 -0.00639 3.13099 3.13503 -0.00581 -0.00168 3.14067 0.00807 3.12806 -3.13844 -0.01844 0.00276 -3.13989 -3.13405 0.00649 3.13917 0.00004 -0.00319 3.14087 -3.13856 0.00199 0.00057 3.14112 -0.00217 3.13991 3.14048 -0.00062 0.00049 3.14159 -3.14002 0.00107 0.99828 -1.03332 3.12413 -2.14487 2.10672 -0.01902 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 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-0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00022 -0.00027 -0.00022 -0.00027 -0.00024 -0.00029 0.00002 0.00002 0.00003 0.00003 0.00009 0.00008 0.00001 0.00005 0.00019 0.00018 0.00017 0.00016 0.00002 0.00012 0.00004 0.00014 -0.00002 0.00005 0.00008 0.00009 0.00009 0.00010 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00007 0.00001 0.00007 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00052 -0.00054 -0.00051 -0.00062 -0.00064 -0.00061 3.07386 3.06536 3.66390 3.52514 2.38606 2.44024 2.43713 2.55223 1.97257 2.67945 2.65509 1.93218 2.49375 2.81410 2.65286 2.65590 2.66362 2.06808 2.65499 2.06766 2.69115 2.69393 2.06160 2.07272 2.68539 2.77420 2.68979 2.65331 2.06478 2.09088 2.67365 2.66853 2.07250 2.66315 2.06479 2.06842 2.88275 2.08510 2.08551 2.08572 2.14001 1.74863 1.92914 1.92947 1.90327 1.77387 1.98758 1.86748 2.12630 2.24392 2.01519 2.02405 2.13103 2.16501 2.05619 2.06198 2.07092 2.05609 2.15596 2.06968 2.10428 2.10910 2.05326 2.10772 2.12201 2.14395 2.04327 2.09596 2.08627 2.11163 2.08529 2.10523 2.08315 2.09480 2.12024 2.07612 2.08682 2.07492 2.10207 2.10620 2.10461 2.13003 2.04833 2.07016 2.06932 2.14371 2.11067 2.08376 2.08875 2.05871 2.08931 2.13517 2.10224 2.09183 2.08912 2.15205 2.13175 1.99938 1.89962 1.90038 1.99299 1.86889 1.89931 1.89876 -2.98731 -0.58577 -0.70603 1.69550 1.31266 -2.56899 2.74252 -0.37768 0.34135 -2.77885 -1.69650 1.46649 2.75458 0.47476 -0.02040 3.11615 3.12870 -0.01793 0.00206 -3.13784 3.13611 -0.00380 3.08483 -0.03407 3.13641 -0.00754 -0.00645 3.13279 -3.12098 0.00411 -0.00210 3.12300 3.12032 -0.00035 0.00126 -3.11942 -0.00134 -3.14120 -3.12639 0.01694 0.00302 -3.13441 3.12351 -0.01391 -3.14128 -0.00139 0.00550 -3.13780 3.14008 -0.00571 -0.00641 3.13099 3.13502 -0.00580 -0.00169 3.14068 0.00814 3.12807 -3.13837 -0.01843 0.00276 -3.13988 -3.13405 0.00650 3.13918 0.00005 -0.00319 3.14087 -3.13856 0.00198 0.00057 3.14111 -0.00217 3.13992 3.14048 -0.00062 0.00049 3.14159 -3.14003 0.00108 0.99777 -1.03385 3.12362 -2.14549 2.10607 -0.01964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000002 0.002053 0.000511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.692420e-09 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 1 1 1 4 5 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 19 20 21 21 22 22 23 24 25 25 25 2 3 7 11 24 10 10 9 30 14 24 31 19 20 12 13 15 26 16 27 15 16 28 29 18 19 21 20 32 33 22 23 34 23 35 36 25 37 38 39 1.6266 1.6221 1.9389 1.8654 1.2627 1.2913 1.2897 1.3506 1.0438 1.4179 1.405 1.0225 1.3196 1.4892 1.4038 1.4054 1.4095 1.0944 1.405 1.0942 1.4241 1.4256 1.0909 1.0968 1.421 1.468 1.4234 1.4041 1.0926 1.1064 1.4148 1.4121 1.0967 1.4093 1.0926 1.0946 1.5255 1.1034 1.1036 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 1 1 9 14 14 24 7 5 5 6 1 1 12 11 11 15 11 11 16 8 8 15 12 12 14 13 13 14 18 18 19 17 17 20 9 9 17 10 10 18 17 17 23 20 20 23 21 21 22 4 4 8 24 24 24 37 37 38 1 1 1 1 1 1 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 7 11 7 11 11 9 30 30 24 31 31 19 6 20 20 12 13 13 15 26 26 16 27 27 15 16 16 14 28 28 14 29 29 19 21 21 20 32 32 17 33 33 18 22 22 23 34 34 23 35 35 22 36 36 8 25 25 37 38 39 38 39 39 122.6142 100.1856 110.5312 110.5525 109.0489 101.6366 113.8846 106.9958 121.8287 128.567 115.4619 115.9698 122.0978 124.047 117.8104 118.1426 118.6549 117.8051 123.5277 118.584 120.5662 120.8429 117.6426 120.763 121.5832 122.8388 117.0707 120.0899 119.5342 120.9879 119.4778 120.6205 119.3561 120.023 121.4809 118.9526 119.5659 118.8837 120.4397 120.6765 120.5859 122.0413 117.3608 118.6114 118.5625 122.826 120.933 119.3908 119.6762 117.9552 119.7082 122.3366 120.4493 119.8527 119.698 123.3035 122.1405 114.5559 108.8401 108.8827 114.1908 107.0788 108.8218 108.7927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 3 3 7 7 1 30 24 24 31 31 14 14 31 31 7 7 5 5 6 6 1 1 13 13 1 1 12 12 11 11 26 26 11 11 27 27 8 8 16 16 8 8 15 15 19 19 21 21 18 18 21 21 18 18 19 19 17 17 32 32 10 10 18 18 17 17 34 34 20 20 35 35 4 4 4 8 8 1 1 1 1 1 1 1 1 1 1 1 1 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 7 7 7 7 7 7 11 11 11 11 11 11 9 9 14 14 14 14 24 24 24 24 19 19 20 20 20 20 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 9 30 9 30 9 30 12 13 12 13 12 13 19 19 15 16 15 16 4 25 4 25 17 33 18 22 18 22 15 26 15 26 16 27 16 27 14 28 14 28 14 29 14 29 12 28 12 28 13 29 13 29 20 32 20 32 9 33 9 33 23 34 23 34 10 22 10 22 23 35 23 35 22 36 22 36 21 36 21 36 37 38 39 37 38 -171.1475 -33.5469 -40.44 97.1606 75.2236 -147.1758 157.1332 -21.6403 19.5558 -159.2178 -97.2074 84.0191 157.8252 27.199 -1.1801 178.5317 179.2518 -1.0365 0.1174 -179.792 179.6837 -0.2257 176.749 -1.9545 179.6985 -0.4367 -0.3747 179.49 -178.8177 0.2362 -0.1191 178.9348 178.7816 -0.0207 0.0726 -178.7296 -0.0784 -179.9797 -179.1296 0.9691 0.1712 -179.5886 178.9631 -0.7968 -179.981 -0.0782 0.3156 -179.7816 179.914 -0.3278 -0.3659 179.3923 179.6238 -0.3327 -0.0965 179.947 0.4621 179.2248 -179.8192 -1.0566 0.1582 -179.9024 -179.5676 0.3718 179.8611 0.0024 -0.1825 179.9588 -179.8261 0.114 0.0326 179.9727 -0.1245 179.9038 179.9362 -0.0355 0.0283 179.9999 -179.9102 0.0615 57.1975 -59.2046 178.9995 -122.892 120.7059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.2492999999998 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6.216567 2.949248 4.199657 3.450104 7.033039 0.000000 2.821733 4.118575 3.117944 4.248586 7.429279 5.228979 3.780728 3.766260 3.807716 6.205385 1.403832 0.000000 2.810881 3.146882 4.094600 5.382794 9.336378 7.299398 3.624921 3.724677 4.345440 8.085198 1.405441 2.474984 0.000000 4.648454 5.428895 5.397997 2.982734 8.807113 6.702152 5.402052 1.417906 5.601613 7.687948 2.783193 2.448220 2.458954 0.000000 4.135252 5.260606 4.508920 2.891600 7.712821 5.518032 4.962840 2.495688 4.931285 6.581761 2.418876 1.409529 2.855265 1.424092 0.000000 4.116792 4.531410 5.221127 4.385097 9.556070 7.500640 4.836027 2.425377 5.348141 8.369558 2.404456 2.833647 1.404958 1.425566 2.468993 0.000000 5.144946 6.346904 5.182183 8.585552 4.815195 4.192100 3.680434 8.385395 2.422410 3.790879 5.637763 5.605683 6.530643 7.289777 6.495384 7.300729 0.000000 5.289749 6.716295 5.100473 7.652765 3.644062 2.771476 4.230968 7.799525 2.882615 2.488281 5.465952 5.082774 6.479675 6.790387 5.830861 7.073277 1.421049 0.000000 4.013823 5.029519 4.332980 8.499835 6.139085 5.134336 2.336579 7.948215 1.319639 5.008840 4.745548 5.047388 5.547933 6.738613 6.084791 6.497953 1.468037 2.520586 0.000000 6.647301 8.104552 6.331160 8.183651 2.383158 2.385910 5.633385 8.632916 4.284259 1.489165 6.723687 6.172580 7.734881 7.761338 6.756506 8.200535 2.432764 1.404070 3.790840 0.000000 6.438830 7.515900 6.477742 9.844535 5.011215 5.017027 4.834668 9.663653 3.703003 4.277506 7.013698 7.020783 7.835225 8.618787 7.870851 8.598186 1.423376 2.450243 2.498643 2.788346 0.000000 7.706681 9.063747 7.441210 9.496984 2.769919 3.654881 6.466869 9.883985 5.141011 2.496812 7.924345 7.489955 8.875287 9.027891 8.093963 9.383406 2.857987 2.475261 4.325682 1.414833 2.448921 0.000000 7.598181 8.785517 7.486756 10.249138 4.178171 4.805314 6.112519 10.339697 4.887744 3.779760 8.032298 7.841028 8.901937 9.396550 8.571414 9.544685 2.467084 2.837353 3.801126 2.420170 1.412125 1.409279 0.000000 7.067213 7.945375 7.558524 1.262658 9.252308 7.296743 7.747946 1.404999 7.696965 8.364453 5.225112 4.473353 4.990334 2.543308 3.067732 3.776900 8.945004 8.167479 8.709333 8.813597 10.199386 10.086582 10.712258 0.000000 8.473136 9.237239 9.044880 2.443527 10.405498 8.578513 9.105136 2.466281 9.087964 9.604131 6.612097 5.965906 6.186974 3.843720 4.570189 4.853197 10.275267 9.512607 10.057341 10.091665 11.476272 11.313404 11.948533 1.525481 0.000000 2.938203 4.431539 2.662053 4.702947 6.769420 4.547413 3.867834 4.671404 3.646204 5.553721 2.175075 1.094378 3.457952 3.448050 2.183147 3.927676 5.225576 4.569370 4.823496 5.594862 6.642515 6.945136 7.379679 5.170537 6.693510 0.000000 2.922764 2.692564 4.413629 6.425849 10.101902 8.141482 3.600628 4.610614 4.586271 8.836523 2.178427 3.458863 1.094156 3.460148 3.949044 2.186619 6.861620 7.021518 5.712409 8.338279 8.089839 9.387723 9.259442 5.942120 7.035141 4.348782 0.000000 5.003409 6.234794 5.114581 2.171072 7.308217 5.116725 5.783720 2.740502 5.553674 6.275119 3.418314 2.181825 3.946075 2.178814 1.090950 3.453313 6.819581 5.952036 6.624728 6.688006 8.166101 8.060489 8.706310 2.771815 4.286247 2.532338 5.039921 0.000000 4.975873 5.123468 6.194508 4.895173 10.472562 8.473494 5.592127 2.638267 6.199356 9.307329 3.402501 3.930460 2.165150 2.190888 3.462302 1.096837 8.134172 7.986011 7.286746 9.105848 9.374639 10.238280 10.343597 4.039967 4.813093 5.024456 2.515864 4.357996 0.000000 2.455995 2.702733 3.405409 8.734268 8.514961 7.078979 1.043844 7.642463 2.097780 7.288698 3.777014 4.734289 4.300484 6.297668 5.936328 5.588430 4.106331 4.897784 2.654165 6.274640 5.057448 6.955467 6.416556 8.702726 10.033965 4.809383 4.034926 6.788938 6.246402 0.000000 6.531792 7.046613 7.419498 3.221950 10.274640 8.303475 7.159893 1.022467 7.421382 9.255916 4.699750 4.522353 3.932478 2.074231 3.377620 2.530114 8.991084 8.516589 8.466002 9.389704 10.234009 10.591281 10.964297 2.068236 2.530408 5.504656 4.638863 3.745411 2.292576 7.986540 0.000000 4.575380 6.100492 4.338998 6.702036 3.981189 2.441924 3.849673 6.885696 2.585658 2.699778 4.573716 4.055250 5.660924 5.848601 4.807991 6.213119 2.187812 1.092638 2.758717 2.175012 3.446774 3.460607 3.929906 7.244803 8.638908 3.502457 6.301827 4.915530 7.179235 4.670388 7.649493 0.000000 4.477742 5.180910 4.950885 9.435306 7.020841 6.189950 2.632623 8.700663 2.124838 5.960817 5.396745 5.904050 6.042471 7.484365 6.959787 7.070401 2.207351 3.493838 1.106447 4.639582 2.691101 4.918244 4.100877 9.554365 10.863434 5.764540 6.015742 7.581737 7.762280 2.527569 9.129979 3.851667 0.000000 6.683827 7.560747 6.854787 10.628914 6.083729 6.090745 4.936206 10.251289 4.020213 5.374224 7.419295 7.614318 8.142095 9.170246 8.523243 8.991327 2.181973 3.443195 2.705131 3.885065 1.096721 3.438666 2.174953 10.893759 12.154582 7.310919 8.254109 8.922082 9.701883 4.943100 10.748854 4.354553 2.427911 0.000000 8.722377 10.113871 8.386730 10.010164 2.423195 3.973335 7.540252 10.581059 6.206305 2.692351 8.868993 8.335303 9.827787 9.808866 8.848818 10.259960 3.950142 3.452068 5.418021 2.174365 3.452909 1.092641 2.197094 10.666293 11.841618 7.757872 10.386421 8.709341 11.114459 8.044474 11.311860 4.344003 5.996951 4.359392 0.000000 8.570475 9.683867 8.479207 11.282917 4.840592 5.777499 7.008053 11.356779 5.844817 4.664107 9.063132 8.917127 9.892652 10.433160 9.643074 10.545283 3.455246 3.931891 4.672632 3.417533 2.175070 2.170845 1.094561 11.730347 12.932691 8.467846 10.199124 9.781902 11.309731 7.213080 11.953771 5.024462 4.779398 2.499954 2.536150 0.000000 9.064210 9.927673 9.609329 2.746709 10.096259 8.436756 9.520910 3.201978 9.373403 9.398411 7.219044 6.494922 6.864966 4.507895 5.102443 5.564162 10.322163 9.505980 10.241085 9.953297 11.447429 11.116650 11.808917 2.152135 1.103395 7.151715 7.733438 4.700906 5.558324 10.475844 3.318342 8.701120 11.065212 12.161374 11.565578 12.756155 0.000000 9.042727 9.791664 9.498504 2.759548 11.004753 9.139673 9.842813 3.189046 9.841870 10.231073 7.204460 6.493054 6.838355 4.494799 5.104397 5.535036 11.076052 10.252990 10.861761 10.810477 12.311992 12.073431 12.766172 2.152833 1.103596 7.153722 7.695774 4.718309 5.516335 10.772780 3.295647 9.332980 11.698848 13.020253 12.576782 13.770235 1.775007 0.000000 8.610553 9.207627 9.353595 3.365862 11.130560 9.304457 9.204971 2.576047 9.314410 10.281355 6.751062 6.322276 6.102575 3.985110 4.989285 4.707226 10.616396 9.978756 10.285894 10.642734 11.802648 11.828722 12.358791 2.219272 1.103719 7.168640 6.823632 4.927264 4.420313 10.075990 2.186246 9.132578 11.009779 12.402703 12.409925 13.324959 1.794851 1.794688 0.000000 0.2119977 0.1086195 0.0788978 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= 269 269 269 269 269 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 16653 NPrTT= 85644 LenC2= 13005 LenP2D= 39298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.99D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 267 267 267 267 267 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1570.44327565786 -1569.57472886358 0.868546794278 -1568.47403071150 1.100698152077 -1569.02389215038 -0.549861438874 -1571.11805783538 -2.094165685008 -1571.07137233553 0.046685499850 -1571.23693612502 -0.165563789482 -1571.27278657142 -0.035850446404 -1571.29036676256 -0.017580191135 -1571.29680925177 -0.006442489214 -1571.29741017803 -0.000600926263 -1571.29748471871 -0.000074540675 -1571.29749506264 -0.000010343928 -1571.29749664327 -0.000001580630 -1571.29735559054 0.000141052722 -1571.29735342573 0.000002164812 -1571.29735294335 0.000000482384 -1571.29735580646 -0.000002863111 -1571.29736115755 -0.000005351096 -1571.29736166730 -0.000000509746 -1571.29736167410 -0.000000006799 -1571.29736167466 -0.000000000563 -1571.29736167473 -0.000000000070 -1571.29736167480 -0.000000000065 -1571.29736167 24 1.567507148070e+03 -8.163658995023e+03 2.786311974857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267448 IEndB= 267448 NGot= 498073600 MDV= 497904875 LenX= 497904875 LenY= 497822638 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. -4.12948426e-01 1.38049310e-01 4.16185824e+00 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 16 8 8 8 8 8 7 7 7 7 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 0.012766015 -0.097283212 0.059638100 -0.089348458 0.143973025 0.059246382 0.053845783 -0.013669211 -0.162124802 0.032487588 -0.002978850 -0.037815371 0.039271572 -0.032767655 0.004966123 -0.042423383 0.004433119 -0.026690103 0.064385522 -0.025000008 0.028859906 -0.003401482 -0.001969568 0.003284950 -0.029919534 0.028439781 -0.007038332 -0.002215910 -0.004306354 -0.004425154 -0.008503409 -0.017504435 0.003820939 0.003659677 -0.009426695 -0.005597326 -0.010020521 0.002860437 0.014782620 -0.000234114 -0.014677482 -0.004725897 0.017836025 0.003135774 -0.019592373 -0.004768398 0.009502994 0.008821422 -0.012782563 0.007863911 -0.003457169 -0.009529075 -0.009630348 -0.013031565 0.004259835 0.011151142 0.013347276 0.000691207 0.026620831 0.018368306 0.009223205 0.006098509 0.010913091 0.019909036 -0.009407401 0.007537401 0.003829499 0.000947056 0.003249168 -0.027824172 -0.000334960 0.031410250 -0.003801830 -0.003297232 0.002545978 0.003252099 0.003092147 -0.004487861 -0.000721199 0.007258270 0.000041091 -0.004833054 -0.009875898 0.002273294 -0.004613061 -0.000556314 0.004734133 -0.002087387 0.006277561 -0.001124192 -0.003322062 -0.002688922 0.002682062 -0.002847742 -0.000942657 -0.002815371 0.003027824 -0.000064600 0.001631137 -0.000877899 0.005903722 0.003282976 -0.000214092 -0.006089949 -0.004329091 0.004517703 -0.000367029 0.002859623 -0.001101141 -0.002285807 0.008388994 0.000946400 -0.002438899 -0.001726897 -0.008518503 0.000005209 0.002296281 0.162124802 0.028805445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1571.38743660407 -1571.38744866111 -0.000012057044 -1571.38744829239 0.000000368718 -1571.38744868895 -0.000000396557 -1571.38744869048 -0.000000001530 -1571.38744869451 -0.000000004025 -1571.38744869507 -0.000000000561 -1571.38744869507 -0.000000000008 -1571.38744869501 0.000000000059 -1571.38744870 9 1.565026283753e+03 -8.015556910105e+03 2.714352942319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267448 IEndB= 267448 NGot= 498073600 MDV= 497904875 LenX= 497904875 LenY= 497822638 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V -88.310105 -18.800879 -18.800689 -18.782610 -18.780329 -18.760775 -14.211135 -14.079727 -14.071142 -14.068611 -10.032854 -9.990534 -9.979075 -9.970295 -9.964932 -9.951947 -9.949927 -9.945469 -9.944688 -9.941668 -9.940636 -9.939111 -9.937997 -9.931191 -9.924317 -7.901563 -5.921476 -5.919590 -5.918729 -1.110125 -0.993124 -0.976551 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0.240178 0.248104 0.249493 0.255306 0.272108 0.273834 0.280456 0.282610 0.294117 0.299283 0.303199 0.307084 0.308674 0.312996 0.319384 0.324192 0.334143 0.336325 0.346258 0.347268 0.347735 0.349726 0.360652 0.365914 0.366890 0.372038 0.374093 0.378685 0.384974 0.389323 0.396553 0.402214 0.410525 0.414166 0.415376 0.421805 0.436549 0.441811 0.456855 0.463809 0.466255 0.475219 0.482482 0.490950 0.498256 0.508787 0.523357 0.536188 0.539462 0.547255 0.553040 0.567069 0.575580 0.588636 0.593723 0.596545 0.603829 0.605471 0.611004 0.623388 0.632686 0.637759 0.649198 0.660035 0.669664 0.677241 0.677804 0.694931 0.710376 0.712924 0.731366 0.734476 0.752739 0.755603 0.762992 0.786571 0.794036 0.804314 0.809714 0.817120 0.823731 0.833627 0.843813 0.877786 0.901181 0.909656 0.918538 0.923411 0.928973 0.938102 0.962589 0.963503 0.974425 0.989415 1.009000 1.023862 1.028882 1.037517 1.052975 1.071370 1.083050 1.089906 1.117800 1.123786 1.162905 1.174193 1.197070 1.202221 1.242061 1.285463 1.315493 1.358179 1.367644 1.382210 1.419291 1.441818 1.452409 1.470555 1.545140 1.553052 1.662955 1.745642 5.059129 5.064347 5.125188 7.385109 22.242644 22.254480 22.385582 22.505689 22.515827 22.526798 22.543062 22.577667 22.589822 22.596272 22.636791 22.671237 22.687094 22.742657 22.753210 31.341530 31.355997 31.465544 31.494104 41.422755 41.431314 41.448199 41.520277 41.553577 191.626851 121.098032 29.116718 29.116854 29.118495 29.118755 29.117237 22.046847 22.047741 22.044663 22.046483 15.958799 15.957209 15.954341 15.953038 15.954618 15.954762 15.954632 15.954621 15.954361 15.954816 15.954458 15.955608 15.952988 15.954229 15.955058 18.406680 17.468604 17.475507 17.476236 2.499959 2.475902 2.454892 2.820502 2.223010 2.856383 2.102751 1.584526 1.612002 1.932544 1.875377 1.768852 1.625141 1.769890 1.681232 2.051619 2.145760 1.655682 1.531419 1.901561 1.610554 1.619055 1.862547 1.288408 1.687868 1.673028 1.678437 1.710191 2.035678 1.684129 1.679402 2.159251 1.563646 1.134285 1.339266 1.771838 1.585264 1.498480 1.301631 1.978507 1.673020 1.404246 1.088679 1.424236 2.169418 1.413074 1.258207 1.305443 1.402806 1.444759 1.667840 1.790899 1.645426 2.314920 2.119317 1.414024 1.397783 2.372539 2.097393 2.172275 2.149437 2.580326 1.651256 2.389462 1.713501 2.446018 2.665817 1.836588 2.494576 1.415584 2.278915 2.007050 2.041316 1.986517 2.697233 2.949476 1.319827 2.001844 2.113341 1.440092 1.849116 1.658131 1.517931 1.291404 1.709432 1.571632 1.603580 1.400758 1.350243 1.590879 1.361447 1.911053 1.588630 0.970118 1.815080 2.229304 1.221992 2.014566 1.330673 1.812778 1.249197 1.977302 2.023044 1.336488 1.753719 1.614047 1.370303 1.332393 1.424753 1.536894 1.278333 1.350977 1.418831 1.454683 1.624525 1.714447 1.606869 1.472270 1.560592 1.576784 1.788590 1.932256 1.744870 1.851380 1.724767 1.898576 1.884566 1.778878 2.354923 2.012064 1.834253 1.841548 1.982673 2.110616 2.508491 1.797147 1.927355 1.684710 2.135342 2.198479 1.920157 2.028787 2.196079 2.700595 1.863224 2.203198 1.578221 2.090398 3.152083 2.294599 2.350082 2.355923 2.233506 2.138248 2.570899 2.298332 2.272952 2.372714 2.617833 2.362321 2.823722 2.760702 2.856516 2.461635 2.317200 2.206830 2.044845 2.169543 2.559285 2.427995 2.566297 2.576722 2.525361 2.415861 2.497137 2.409631 2.419049 2.362152 2.658671 2.553255 2.445388 2.750760 2.581684 3.015203 2.591548 2.516916 2.311574 2.665824 2.481877 2.807906 2.823317 2.841283 2.867874 2.894128 2.904712 2.913147 2.940877 2.936165 2.896085 2.866301 2.899576 3.013535 2.984666 2.541365 2.961183 2.974128 3.031575 2.799922 2.790606 2.810266 2.929179 2.663823 2.724946 3.012692 2.683952 2.804086 2.909575 3.009692 3.860875 3.776339 4.179546 3.517008 3.770034 3.596213 4.717010 4.656873 4.948006 5.357349 13.883420 13.808318 13.881204 29.748420 57.411663 57.408404 57.405913 57.411098 57.409847 57.408357 57.407081 57.401589 57.386196 57.393630 57.390358 57.398987 57.397690 57.382596 57.383743 80.066884 80.094465 80.072256 80.046729 105.854237 105.853511 105.851714 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38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S 0.74107 1.22731 0.97851 1.00427 1.15014 0.58541 1.79703 1.79748 1.79574 0.20946 0.20844 0.20906 0.69591 0.71283 0.68549 0.45505 0.39979 0.37733 1.13287 0.85887 0.98150 1.01474 1.11221 0.95391 1.19235 0.44364 0.35597 0.48684 1.13289 0.85885 0.98467 1.01501 1.14189 1.23365 0.87676 0.45408 0.49166 0.30789 1.13252 0.85918 0.97473 0.86294 1.07659 1.27345 1.02737 0.32079 0.42066 0.29011 1.13276 0.85882 0.99144 0.93042 1.06963 1.07629 1.13952 0.29996 0.31216 0.39462 1.13277 0.85882 0.99221 0.92958 0.92153 1.30272 1.06062 0.21812 0.43255 0.35021 1.15962 0.83072 0.84979 0.87164 0.97934 0.95365 1.01213 0.24985 0.19060 0.41301 1.15917 0.83109 0.82667 0.74359 1.06022 0.98490 1.06982 0.32146 0.13282 0.32598 1.15976 0.83031 0.89005 0.73619 0.91285 1.03174 0.95628 -0.01372 0.18157 0.26955 1.15967 0.83046 0.89550 0.64901 0.94508 0.98931 0.97120 0.08108 0.19211 0.26596 1.17441 0.81391 0.74913 0.58540 0.85710 0.82731 0.90061 0.10473 -0.04643 0.08930 1.17440 0.81399 0.75597 0.56910 0.86625 0.88858 0.85441 0.19044 -0.06963 0.18862 1.17438 0.81406 0.75578 0.53880 0.83379 0.94893 0.83241 0.06982 0.13723 0.11086 1.17443 0.81409 0.76992 0.31138 0.84134 0.85370 0.86520 -0.01292 -0.10933 -0.01041 1.17435 0.81406 0.75344 0.56179 0.82890 0.95587 0.83799 0.09977 0.14077 0.14912 1.17434 0.81411 0.74769 0.55762 0.87306 0.89443 0.86030 0.22392 0.06473 0.21058 1.17438 0.81398 0.76113 0.40813 0.90075 0.88207 0.81970 -0.15128 -0.13974 0.04259 1.17435 0.81393 0.75296 0.60470 0.94378 0.87175 0.80403 0.17540 0.14025 0.19055 1.17433 0.81417 0.76057 0.52481 0.84547 0.91400 0.84724 0.04126 0.20868 0.22791 1.17441 0.81394 0.76878 0.36132 0.94092 0.80684 0.82293 -0.18281 -0.02256 0.12989 1.17441 0.81404 0.75526 0.56932 0.89595 0.90172 0.80467 0.08093 0.19276 0.21052 1.17439 0.81407 0.75678 0.55999 0.90411 0.91251 0.79566 0.12699 0.15088 0.17170 1.17440 0.81414 0.75647 0.52569 0.92410 0.87681 0.80860 0.13009 -0.00538 0.17926 1.17459 0.81417 0.79667 0.24113 0.82455 0.84046 0.79964 0.08513 0.09957 0.09121 1.17418 0.81432 0.72641 0.72053 0.90200 0.91726 0.92150 0.19071 0.20113 0.20977 0.50524 0.20650 0.50704 0.20963 0.50134 0.17243 0.51359 0.25286 0.48209 0.21082 0.49608 0.19533 0.50250 0.18164 0.51204 0.26772 0.51412 0.25045 0.50631 0.20448 0.51397 0.24579 0.50251 0.23197 0.50250 0.23278 0.51090 0.27452 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 39 S O O O O O N N N N 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 0.969669 -0.532900 -0.497346 -0.238329 -0.205617 -0.199111 -0.510355 -0.455727 0.045413 0.020621 -0.055471 -0.232124 -0.216065 0.502601 -0.316067 -0.420775 0.488291 -0.471692 -0.358451 0.386342 -0.399568 -0.367070 -0.184190 0.232878 -0.777802 0.288258 0.283329 0.326233 0.233546 0.307087 0.308591 0.315854 0.220240 0.235433 0.289208 0.240241 0.265528 0.264719 0.214578 0.00000 -9.99669627e-01 4.71907295e-01 3.32050551e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5409 1.1995 8.4399 8.8953 -103.9849 -171.8496 -155.3421 34.9227 -4.6108 1.0157 39.7406 -28.1241 -11.6166 34.9227 -4.6108 1.0157 -71.1119 -61.7826 2.4586 5.6185 -51.1301 151.1806 0.6170 -23.5921 93.9494 25.2304 -9283.2072 -5539.2629 -973.4090 415.3567 -132.4979 230.4535 -30.3393 -93.8797 35.0447 -2689.0276 -1894.8410 -1063.3035 -151.2009 -62.2071 -52.8318 0 -1571.3874487 9.247E-9 4.649E-6 29.5461812,-20.9095596,-8.6366216,25.9641432,-3.4280206,0.755159 C01 [X(C15H14N4O5S1)] -0.9996696 0.4719073 3.3205055 @ -0.000003808 -0.000005547 0.000023072 -0.000003114 0.000005709 0.000002282 0.000012380 -0.000000795 -0.000016295 -0.000009590 0.000005105 0.000003520 -0.000002591 -0.000003582 -0.000002051 -0.000003088 -0.000001885 -0.000003755 -0.000001134 0.000008693 0.000000329 -0.000002107 0.000013079 -0.000001723 0.000002919 -0.000005331 0.000000371 0.000001456 0.000002216 0.000004989 0.000003161 0.000009115 0.000000249 -0.000000477 -0.000001806 -0.000001362 0.000002102 0.000000455 0.000001039 -0.000002844 -0.000000645 0.000002520 -0.000000233 0.000002770 -0.000003372 0.000000306 0.000002135 0.000000583 0.000001082 -0.000004201 0.000000507 -0.000000596 0.000000688 0.000002791 -0.000001880 0.000001740 -0.000002133 -0.000000835 -0.000009661 -0.000004506 0.000001587 -0.000003067 0.000001363 -0.000000383 -0.000001197 -0.000000203 0.000000764 -0.000003897 0.000001096 0.000012181 -0.000007623 -0.000004246 0.000001625 -0.000006861 -0.000001755 0.000000546 0.000000835 -0.000000521 0.000000690 0.000001925 0.000001311 0.000000443 0.000002077 -0.000000786 0.000000403 0.000002808 0.000000386 0.000004271 -0.000005345 0.000002104 -0.000001989 0.000002564 -0.000002180 0.000000262 -0.000001171 -0.000000164 0.000002706 -0.000003229 0.000002453 0.000001245 -0.000003545 0.000001638 -0.000000594 -0.000003656 0.000000251 0.000000539 -0.000005189 0.000000583 -0.000004376 0.000006704 -0.000002458 -0.000007352 0.000005272 -0.000002942 -0.000003679 0.000004343 -0.000002983 348.2492999999998 AuxInfo=1/0/N:25,23,21,22,15,16,12,13,18,19,24,17,14,20,11,9,8,7,10,4,5,6,2,3,1/E:(5,6)(7,8)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s7;s5s6;s1;s11;s11;s8;s12s14;s13s14;;s17;s9s17;s10s18;s17;s20;s21s22;s4s8;s24;s12;s13;s15;s16;s7;s8;s18;s19;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000227002 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H14N4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2492999999998 0 1 AuxInfo=1/0/N:25,23,21,22,15,16,12,13,18,19,24,17,14,20,11,9,8,7,10,4,5,6,2,3,1/E:(5,6)(7,8)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s7;s5s6;s1;s11;s11;s8;s12s14;s13s14;;s17;s9s17;s10s18;s17;s20;s21s22;s4s8;s24;s12;s13;s15;s16;s7;s8;s18;s19;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4803.inp" -scrdir="/scratch/" chk=000227002-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 000227002 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 32 16 16 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 2 2 2 2 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 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| 0.000128 0.000043 0.092954 0.027625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.228441e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2164.7902341839 286 668 286 94 94 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 39 39 39 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 0 348.2492999999998 AuxInfo=1/0/N:25,23,21,22,15,16,12,13,18,19,24,17,14,20,11,9,8,7,10,4,5,6,2,3,1/E:(5,6)(7,8)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s7;s5s6;s1;s11;s11;s8;s12s14;s13s14;;s17;s9s17;s10s18;s17;s20;s21s22;s4s8;s24;s12;s13;s15;s16;s7;s8;s18;s19;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626615 0.000000 1.622096 2.849789 0.000000 7.025608 8.099103 7.257391 0.000000 8.500416 10.060465 7.983899 8.403763 0.000000 6.587954 8.196120 6.067823 6.435767 2.279374 0.000000 1.938853 2.742342 2.932328 7.732903 7.782871 6.212766 0.000000 6.064576 6.781876 6.783954 2.348720 9.429789 7.408441 6.746709 0.000000 2.775559 3.960641 3.211054 7.512523 6.459125 5.008450 1.350581 6.883067 0.000000 7.213738 8.774534 6.744289 7.572451 1.291318 1.289670 6.525674 8.415111 5.216835 0.000000 1.865439 2.873002 2.843629 5.283580 8.302971 6.216567 2.949248 4.199657 3.450104 7.033039 0.000000 2.821733 4.118575 3.117944 4.248586 7.429279 5.228979 3.780729 3.766260 3.807717 6.205385 1.403832 0.000000 2.810881 3.146881 4.094600 5.382794 9.336378 7.299397 3.624921 3.724678 4.345440 8.085198 1.405440 2.474984 0.000000 4.648455 5.428896 5.397997 2.982733 8.807112 6.702152 5.402053 1.417906 5.601614 7.687948 2.783193 2.448220 2.458955 0.000000 4.135252 5.260606 4.508920 2.891600 7.712821 5.518031 4.962840 2.495688 4.931285 6.581760 2.418877 1.409529 2.855266 1.424091 0.000000 4.116792 4.531411 5.221127 4.385097 9.556069 7.500640 4.836027 2.425377 5.348141 8.369558 2.404456 2.833647 1.404958 1.425567 2.468993 0.000000 5.144945 6.346903 5.182182 8.585552 4.815196 4.192100 3.680433 8.385395 2.422409 3.790880 5.637762 5.605684 6.530643 7.289777 6.495384 7.300728 0.000000 5.289750 6.716295 5.100474 7.652766 3.644061 2.771476 4.230968 7.799526 2.882615 2.488281 5.465952 5.082775 6.479676 6.790388 5.830862 7.073277 1.421050 0.000000 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7.747946 1.405000 7.696965 8.364452 5.225112 4.473352 4.990334 2.543308 3.067731 3.776900 8.945004 8.167479 8.709332 8.813597 10.199385 10.086581 10.712258 0.000000 8.473136 9.237239 9.044880 2.443527 10.405498 8.578513 9.105136 2.466281 9.087964 9.604131 6.612097 5.965906 6.186975 3.843720 4.570190 4.853197 10.275267 9.512607 10.057341 10.091665 11.476272 11.313404 11.948533 1.525481 0.000000 2.938203 4.431539 2.662053 4.702947 6.769420 4.547413 3.867834 4.671404 3.646205 5.553721 2.175075 1.094378 3.457952 3.448050 2.183147 3.927676 5.225577 4.569371 4.823497 5.594863 6.642515 6.945136 7.379679 5.170537 6.693510 0.000000 2.922764 2.692564 4.413629 6.425849 10.101902 8.141482 3.600629 4.610614 4.586271 8.836523 2.178427 3.458863 1.094156 3.460148 3.949045 2.186619 6.861620 7.021519 5.712409 8.338279 8.089840 9.387723 9.259442 5.942119 7.035141 4.348782 0.000000 5.003409 6.234793 5.114581 2.171073 7.308216 5.116725 5.783720 2.740503 5.553674 6.275119 3.418314 2.181824 3.946075 2.178814 1.090949 3.453313 6.819581 5.952037 6.624728 6.688006 8.166100 8.060488 8.706310 2.771815 4.286247 2.532337 5.039921 0.000000 4.975873 5.123468 6.194508 4.895173 10.472561 8.473493 5.592127 2.638266 6.199356 9.307328 3.402501 3.930460 2.165150 2.190888 3.462302 1.096837 8.134171 7.986011 7.286745 9.105848 9.374639 10.238280 10.343597 4.039967 4.813094 5.024456 2.515863 4.357996 0.000000 2.455995 2.702732 3.405409 8.734268 8.514961 7.078979 1.043844 7.642463 2.097780 7.288698 3.777014 4.734290 4.300484 6.297669 5.936328 5.588430 4.106330 4.897785 2.654164 6.274641 5.057448 6.955467 6.416556 8.702726 10.033966 4.809384 4.034927 6.788938 6.246402 0.000000 6.531793 7.046614 7.419498 3.221950 10.274640 8.303475 7.159894 1.022467 7.421382 9.255916 4.699750 4.522353 3.932478 2.074231 3.377620 2.530115 8.991084 8.516590 8.466002 9.389705 10.234010 10.591281 10.964298 2.068236 2.530408 5.504657 4.638864 3.745412 2.292577 7.986540 0.000000 4.575380 6.100492 4.338997 6.702036 3.981189 2.441924 3.849673 6.885696 2.585658 2.699779 4.573716 4.055250 5.660924 5.848602 4.807991 6.213119 2.187813 1.092638 2.758717 2.175013 3.446774 3.460607 3.929906 7.244803 8.638908 3.502458 6.301827 4.915530 7.179235 4.670388 7.649494 0.000000 4.477742 5.180909 4.950885 9.435305 7.020841 6.189949 2.632622 8.700663 2.124838 5.960817 5.396745 5.904050 6.042471 7.484364 6.959787 7.070401 2.207350 3.493838 1.106447 4.639582 2.691101 4.918244 4.100877 9.554364 10.863434 5.764540 6.015742 7.581736 7.762279 2.527569 9.129979 3.851667 0.000000 6.683827 7.560747 6.854788 10.628914 6.083729 6.090745 4.936205 10.251289 4.020213 5.374224 7.419295 7.614319 8.142094 9.170246 8.523243 8.991327 2.181973 3.443195 2.705132 3.885065 1.096721 3.438666 2.174953 10.893758 12.154582 7.310919 8.254109 8.922082 9.701883 4.943100 10.748854 4.354553 2.427911 0.000000 8.722377 10.113870 8.386729 10.010164 2.423195 3.973334 7.540251 10.581058 6.206305 2.692352 8.868993 8.335303 9.827787 9.808866 8.848818 10.259960 3.950142 3.452067 5.418022 2.174364 3.452909 1.092641 2.197094 10.666293 11.841617 7.757872 10.386421 8.709341 11.114458 8.044474 11.311860 4.344003 5.996951 4.359391 0.000000 8.570475 9.683867 8.479207 11.282917 4.840592 5.777499 7.008053 11.356779 5.844816 4.664108 9.063132 8.917127 9.892652 10.433159 9.643074 10.545282 3.455246 3.931891 4.672632 3.417533 2.175070 2.170845 1.094561 11.730347 12.932691 8.467846 10.199124 9.781902 11.309731 7.213080 11.953771 5.024461 4.779399 2.499953 2.536150 0.000000 9.064210 9.927673 9.609330 2.746709 10.096258 8.436756 9.520910 3.201979 9.373403 9.398411 7.219045 6.494922 6.864967 4.507895 5.102444 5.564163 10.322163 9.505981 10.241085 9.953298 11.447430 11.116651 11.808917 2.152135 1.103395 7.151715 7.733439 4.700907 5.558324 10.475845 3.318342 8.701121 11.065213 12.161374 11.565579 12.756155 0.000000 9.042727 9.791664 9.498504 2.759548 11.004753 9.139673 9.842813 3.189046 9.841870 10.231073 7.204460 6.493053 6.838355 4.494798 5.104397 5.535036 11.076052 10.252991 10.861761 10.810477 12.311992 12.073431 12.766173 2.152834 1.103597 7.153722 7.695774 4.718310 5.516334 10.772780 3.295646 9.332981 11.698847 13.020253 12.576783 13.770235 1.775007 0.000000 8.610553 9.207627 9.353595 3.365862 11.130559 9.304457 9.204971 2.576047 9.314410 10.281354 6.751062 6.322276 6.102576 3.985110 4.989285 4.707226 10.616396 9.978756 10.285894 10.642734 11.802647 11.828722 12.358791 2.219272 1.103719 7.168639 6.823632 4.927264 4.420313 10.075990 2.186246 9.132578 11.009778 12.402703 12.409925 13.324959 1.794851 1.794687 0.000000 C15H14N4O5S 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 0 348.2492999999998 AuxInfo=1/0/N:25,23,21,22,15,16,12,13,18,19,24,17,14,20,11,9,8,7,10,4,5,6,2,3,1/E:(5,6)(7,8)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s7;s5s6;s1;s11;s11;s8;s12s14;s13s14;;s17;s9s17;s10s18;s17;s20;s21s22;s4s8;s24;s12;s13;s15;s16;s7;s8;s18;s19;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2119977 0.1086195 0.0788978 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= 16653 NPrTT= 85644 LenC2= 13005 LenP2D= 39298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.99D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 266 266 267 267 267 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1570.46860593373 -1570.56021563487 -0.091609701144 -1560.58747505886 9.972740576006 -1570.57000681468 -9.982531755812 -1570.61846347854 -0.048456663863 -1571.29794093259 -0.679477454054 -1571.31984769277 -0.021906760173 -1571.37385127711 -0.054003584346 -1571.38228738414 -0.008436107025 -1571.38511936265 -0.002831978513 -1571.38672716159 -0.001607798942 -1571.38708643085 -0.000359269253 -1571.38731308967 -0.000226658819 -1571.38733239812 -0.000019308459 -1571.38734656991 -0.000014171783 -1571.38744538850 -0.000098818596 -1571.38744829316 -0.000002904660 -1571.38744403723 0.000004255928 -1571.38744972120 -0.000005683969 -1571.38745072364 -0.000001002433 -1571.38745075017 -0.000000026533 -1571.38745075114 -0.000000000970 -1571.38745075161 -0.000000000474 -1571.38745075172 -0.000000000108 -1571.38745075176 -0.000000000039 -1571.38745075173 0.000000000027 -1571.38745075 26 1.565026404600e+03 -8.015557246346e+03 2.714353156810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267916 IEndB= 267916 NGot= 402653184 MDV= 402483991 LenX= 402483991 LenY= 402401754 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652504 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= 650000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 1.02D+03 1.62D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.01D+03 1.01D+01. 117 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 3.44D+00 1.80D-01. 117 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 3.09D-03 3.93D-03. 107 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 7.12D-07 7.21D-05. 26 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 5.50D-11 6.28D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.02D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 604 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.109 8.930 308.842 -9.685 24.183 163.961 670.737 105.583 654.667 -23.845 92.610 383.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5557.400S Mon Jan 8 14:33:53 2018 -88.31010 -18.80088 -18.80069 -18.78261 -18.78033 -18.76078 -14.21113 -14.07973 -14.07114 -14.06858 -10.03286 -9.99054 -9.97908 -9.97031 -9.96492 -9.95194 -9.94992 -9.94547 -9.94469 -9.94166 -9.94063 -9.93910 -9.93799 -9.93118 -9.92432 -7.90156 -5.92147 -5.91959 -5.91873 -1.11012 -0.99312 -0.97655 -0.95478 -0.95285 -0.89654 -0.89172 -0.82432 -0.81477 -0.77918 -0.74305 -0.73521 -0.71583 -0.70975 -0.69223 -0.64953 -0.64682 -0.61478 -0.60278 -0.58028 -0.56966 -0.54506 -0.54186 -0.51942 -0.50907 -0.49844 -0.48820 -0.46860 -0.46330 -0.46062 -0.45534 -0.44787 -0.43729 -0.42765 -0.42508 -0.42458 -0.41439 -0.41116 -0.40854 -0.40605 -0.39573 -0.38731 -0.38091 -0.37312 -0.36667 -0.35581 -0.35482 -0.34396 -0.34175 -0.33952 -0.30085 -0.28841 -0.28089 -0.26908 -0.26520 -0.26337 -0.26191 -0.25681 -0.25633 -0.25434 -0.24718 -0.23815 -0.23031 -0.22684 -0.21387 -0.13847 -0.12008 -0.09622 -0.08975 -0.07083 -0.05484 -0.05325 -0.02179 -0.01818 -0.00259 0.00674 0.02485 0.04868 0.06093 0.07290 0.07506 0.08189 0.08320 0.09311 0.10386 0.10721 0.11118 0.12144 0.12527 0.13093 0.14274 0.14637 0.14696 0.14966 0.15412 0.16766 0.17533 0.17765 0.18203 0.19425 0.20655 0.21188 0.22387 0.22859 0.23126 0.23745 0.24022 0.24811 0.24950 0.25529 0.27214 0.27387 0.28045 0.28255 0.29415 0.29929 0.30319 0.30707 0.30864 0.31299 0.31935 0.32418 0.33415 0.33633 0.34628 0.34728 0.34772 0.34974 0.36066 0.36594 0.36692 0.37205 0.37411 0.37872 0.38498 0.38931 0.39654 0.40224 0.41053 0.41417 0.41542 0.42183 0.43655 0.44181 0.45685 0.46381 0.46626 0.47521 0.48247 0.49096 0.49826 0.50880 0.52336 0.53620 0.53947 0.54724 0.55303 0.56706 0.57557 0.58862 0.59371 0.59653 0.60384 0.60546 0.61099 0.62340 0.63269 0.63771 0.64919 0.66004 0.66966 0.67724 0.67780 0.69492 0.71038 0.71292 0.73138 0.73449 0.75274 0.75559 0.76300 0.78657 0.79406 0.80431 0.80970 0.81711 0.82372 0.83361 0.84383 0.87779 0.90117 0.90966 0.91853 0.92341 0.92897 0.93810 0.96259 0.96351 0.97443 0.98943 1.00903 1.02384 1.02887 1.03751 1.05297 1.07135 1.08306 1.08990 1.11785 1.12377 1.16293 1.17421 1.19705 1.20222 1.24207 1.28547 1.31551 1.35818 1.36763 1.38219 1.41929 1.44181 1.45245 1.47056 1.54514 1.55305 1.66295 1.74564 5.05913 5.06435 5.12522 7.38513 22.24265 22.25448 22.38558 22.50570 22.51582 22.52680 22.54306 22.57768 22.58981 22.59627 22.63680 22.67125 22.68709 22.74266 22.75321 31.34152 31.35600 31.46554 31.49412 41.42276 41.43131 41.44820 41.52027 41.55357 191.62686 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 39 S O O O O O N N N N 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 0.969750 -0.532850 -0.497377 -0.238275 -0.205615 -0.199112 -0.510426 -0.455541 0.045416 0.020612 -0.055899 -0.231903 -0.215978 0.502456 -0.315988 -0.420671 0.488204 -0.471642 -0.358266 0.386303 -0.399560 -0.367016 -0.184136 0.232666 -0.777807 0.288183 0.283354 0.326250 0.233538 0.307074 0.308569 0.315812 0.220203 0.235432 0.289186 0.240224 0.265536 0.264715 0.214579 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 25 S O O O O O N N N N C C C C C C C C C C C C C C C 0.969750 -0.532850 -0.497377 -0.238275 -0.205615 -0.199112 -0.203351 -0.146972 0.045416 0.020612 -0.055899 0.056281 0.067376 0.502456 0.010262 -0.187133 0.488204 -0.155830 -0.138062 0.386303 -0.164128 -0.077830 0.056087 0.232666 -0.032976 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