Gaussian 09 GINC-KIMIK2025 CBGUSER 000231442 EM64L-G09RevD.01 3-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 232.22019999999986 0 1 AuxInfo=1/0/N:12,10,8,6,7,9,11,16,17,14,15,13,4,2,5,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:35SN2NN2N2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s1s9;s10;s1s2;s13;s3s4s14;s5s14;s2s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26951.inp" -scrdir="/scratch/" chk=000231442.chk nprocshared=4 mem=7GB #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 000231442 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 32 14 14 14 14 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 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 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 (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 1 1 2 2 3 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 16 17 11 13 13 17 5 15 34 15 17 16 7 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 28 29 30 31 32 14 15 16 33 35 1.8235 1.7426 1.3474 1.3886 1.3735 1.3926 1.0113 1.3769 1.3499 1.3502 1.5344 1.5345 1.1073 1.1073 1.5375 1.1075 1.1075 1.5353 1.107 1.1071 1.5218 1.1101 1.1101 1.527 1.1077 1.1077 1.1079 1.1079 1.096 1.096 1.0958 1.4094 1.448 1.4389 1.081 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 5 5 15 15 3 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 1 1 1 9 9 28 10 10 10 30 30 31 1 1 2 13 13 15 3 3 4 5 5 14 2 2 4 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 17 15 34 34 17 16 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 2 14 14 15 16 16 4 14 14 14 33 33 4 35 35 104.7072 118.5714 110.6835 121.1206 128.1959 113.8923 108.3544 111.3285 109.9544 109.9552 109.8286 109.8285 105.7977 111.24 109.867 109.8673 109.9455 109.9468 105.833 111.4521 110.0082 110.0082 109.7521 109.753 105.7074 110.4605 109.3843 109.3846 110.7903 110.7889 105.9217 111.6802 109.883 109.8824 109.6959 109.6961 105.8358 105.965 109.9983 109.9972 112.3606 112.3616 106.1963 111.6444 111.6438 111.1763 107.3681 107.387 107.3879 119.6508 119.2454 121.1038 115.6672 139.3139 105.0189 129.5813 106.1347 124.284 109.8086 123.0954 127.0961 126.4814 115.8183 117.7003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 17 17 13 13 15 34 5 5 34 34 17 17 15 15 3 3 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 2 2 13 13 16 16 13 13 15 15 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 11 11 11 13 13 13 13 17 17 5 5 15 15 15 15 15 15 17 17 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 9 28 29 2 14 1 14 4 35 16 16 4 14 4 14 3 14 2 35 14 33 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 15 16 15 16 3 4 3 4 5 33 5 33 179.9868 58.3049 -58.3306 0.0005 -179.9998 -179.9978 0.0024 -0.0061 -179.9919 -0.0008 179.9999 -179.9995 0.0008 -0.0002 -179.9999 179.9981 -0.0022 0.0057 179.9914 0.0005 -179.9993 179.9967 -58.0252 58.0168 -58.0541 63.924 179.966 58.0469 -179.975 -63.933 179.9826 58.01 -58.0437 57.9605 -64.0121 179.9343 -57.9942 -179.9668 63.9795 -179.9943 -57.7934 57.8065 58.0732 -179.7259 -64.126 -58.0605 64.1404 179.7402 179.9825 58.0141 -58.0493 -57.897 -179.8653 64.0712 57.8613 -64.1071 179.8295 179.9845 -59.8619 59.8317 58.6134 178.767 -61.5394 -58.6449 61.5086 -178.7978 60.0663 -60.131 179.9674 -177.8577 61.945 -57.9566 -62.0091 177.7936 57.892 -179.9992 0.0002 0.0005 179.9999 179.9991 -0.0007 -0.0005 179.9998 -179.9994 0.0004 0.0 179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 8001 LenP2D= 25068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.50D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00270 0.00299 0.00310 0.00311 0.00409 0.00477 0.01129 0.01635 0.01719 0.01735 0.01755 0.01776 0.01867 0.01940 0.02055 0.02121 0.02189 0.03419 0.03434 0.03462 0.03486 0.03675 0.04420 0.04772 0.04778 0.04799 0.04828 0.04882 0.05066 0.05485 0.05566 0.08059 0.08312 0.08394 0.08399 0.08414 0.10402 0.12030 0.12196 0.12244 0.12258 0.12269 0.13589 0.14622 0.15774 0.16000 0.16005 0.16031 0.16067 0.17837 0.21172 0.21897 0.21902 0.21907 0.21915 0.22830 0.23475 0.24262 0.24426 0.24998 0.25143 0.26521 0.28588 0.28961 0.29020 0.29128 0.29632 0.30124 0.30526 0.32389 0.32592 0.32648 0.32821 0.32822 0.32849 0.32852 0.32861 0.32872 0.32884 0.32904 0.32914 0.33428 0.33999 0.34132 0.34412 0.34922 0.35866 0.36992 0.39562 0.43441 0.45331 0.45731 0.46089 0.48530 0.49546 0.53346 0.53499 0.55765 RFO step: Lambda=-1.28552550D-06. 1 2 0.00156433 0.00000097 0.00000042 0.00000030 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 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 D87 3.59436 3.41656 2.57112 2.60134 2.64482 2.60716 1.92355 2.58202 2.56920 2.57278 2.92154 2.92032 2.09755 2.09754 2.92575 2.09673 2.09673 2.92163 2.09792 2.09793 2.90407 2.09396 2.09398 2.91790 2.09610 2.09611 2.08133 2.08133 2.09079 2.09080 2.08898 2.69548 2.71839 2.71316 2.05616 2.06682 1.76308 2.06956 1.96193 2.08612 2.23514 1.96097 1.83700 1.97474 1.90758 1.90763 1.90732 1.90737 1.85539 1.96679 1.90743 1.90745 1.91076 1.91085 1.85734 1.97625 1.90913 1.90918 1.90554 1.90553 1.85422 1.94154 1.90835 1.90825 1.91937 1.91931 1.86542 1.97089 1.90504 1.90502 1.91236 1.91233 1.85455 1.90297 1.86667 1.86674 1.96459 1.96468 1.89314 1.93675 1.93680 1.94671 1.87772 1.88155 1.88154 2.09286 2.09577 2.09456 2.01300 2.43332 1.83686 2.23445 1.84795 2.20078 1.94103 2.08167 2.26048 2.22751 2.02078 2.03490 3.14128 1.01251 -1.01298 0.00029 -3.14129 -3.14155 0.00002 -0.00013 -3.14142 -0.00008 3.14157 -3.14153 0.00007 0.00000 -3.14159 3.14154 -0.00006 0.00014 3.14143 0.00006 -3.14154 -3.14092 -1.01244 1.01366 -1.01135 1.11713 -3.13995 1.01260 3.14108 -1.11601 3.14159 1.01216 -1.01213 1.01187 -1.11756 3.14134 -1.01178 -3.14121 1.11769 -3.14156 -1.01827 1.01849 1.01503 3.13831 -1.10811 -1.01487 1.10841 -3.13801 -3.14134 1.01026 -1.00981 -1.00990 -3.14148 1.12163 1.01034 -1.12124 -3.14132 -3.14043 -1.07202 1.07419 1.02589 3.09431 -1.04266 -1.02375 1.04466 -3.09231 1.04332 -1.04345 3.14152 -3.11240 1.08402 -1.01420 -1.08410 3.11232 1.01410 -3.14157 0.00003 0.00004 -3.14155 3.14156 -0.00002 -0.00003 3.14157 3.14157 -0.00001 -0.00002 3.14158 0.00017 -0.00043 -0.00003 -0.00001 -0.00016 -0.00001 0.00002 0.00001 -0.00008 -0.00031 -0.00005 -0.00004 0.00002 0.00002 0.00005 0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00019 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00008 -0.00012 0.00018 0.00002 -0.00004 -0.00014 -0.00003 0.00019 -0.00014 -0.00005 0.00008 -0.00011 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00019 0.00005 0.00005 0.00007 0.00007 -0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00002 0.00004 -0.00007 0.00019 -0.00012 -0.00007 0.00011 0.00004 -0.00014 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00011 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0.00001 -0.00011 -0.00007 0.00030 -0.00039 0.00019 0.00008 -0.00011 -0.00016 0.00001 -0.00005 0.00007 0.00013 -0.00032 0.00038 -0.00013 -0.00010 0.00000 -0.00005 0.00004 -0.00002 -0.00007 0.00002 0.00002 -0.00003 0.00006 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00003 0.00001 0.00033 -0.00032 0.00000 0.00032 -0.00033 0.00003 0.00035 -0.00030 0.00000 -0.00008 0.00009 0.00002 -0.00006 0.00011 -0.00002 -0.00010 0.00007 0.00004 -0.00025 0.00033 0.00004 -0.00025 0.00033 0.00004 -0.00025 0.00033 0.00014 -0.00006 0.00004 0.00019 0.00000 0.00010 0.00008 -0.00012 -0.00002 -0.00004 0.00000 -0.00008 -0.00004 0.00010 0.00005 0.00007 0.00002 0.00000 -0.00004 0.00004 0.00000 3.59545 3.41507 2.57091 2.60132 2.64458 2.60710 1.92357 2.58208 2.56904 2.57222 2.92141 2.92021 2.09758 2.09757 2.92602 2.09676 2.09677 2.92157 2.09794 2.09795 2.90331 2.09400 2.09402 2.91776 2.09614 2.09615 2.08144 2.08144 2.09084 2.09084 2.08904 2.69551 2.71839 2.71354 2.05621 2.06671 1.76277 2.06951 1.96243 2.08555 2.23520 1.96124 1.83670 1.97467 1.90762 1.90767 1.90732 1.90737 1.85539 1.96673 1.90750 1.90751 1.91072 1.91081 1.85736 1.97623 1.90915 1.90920 1.90556 1.90555 1.85417 1.94189 1.90804 1.90793 1.91961 1.91955 1.86517 1.97089 1.90505 1.90503 1.91242 1.91239 1.85440 1.90196 1.86668 1.86676 1.96517 1.96527 1.89291 1.93688 1.93692 1.94674 1.87775 1.88139 1.88138 2.09304 2.09552 2.09463 2.01313 2.43335 1.83671 2.23514 1.84763 2.20041 1.94131 2.08211 2.25977 2.22746 2.02090 2.03483 3.14126 1.01236 -1.01286 0.00034 -3.14128 3.14152 -0.00005 0.00017 3.14138 0.00011 -3.14153 3.14154 -0.00010 0.00000 3.14155 -3.14158 0.00007 -0.00018 -3.14138 -0.00007 3.14155 -3.14092 -1.01249 1.01370 -1.01137 1.11706 -3.13993 1.01262 3.14105 -1.11595 -3.14159 1.01214 -1.01210 1.01188 -1.11758 3.14137 -1.01177 -3.14123 1.11772 -3.14155 -1.01794 1.01818 1.01503 3.13864 -1.10843 -1.01485 1.10876 -3.13831 -3.14134 1.01018 -1.00973 -1.00987 -3.14154 1.12174 1.01032 -1.12134 -3.14125 -3.14039 -1.07227 1.07452 1.02593 3.09405 -1.04234 -1.02371 1.04441 -3.09198 1.04346 -1.04351 3.14156 -3.11220 1.08402 -1.01410 -1.08402 3.11220 1.01408 3.14158 0.00002 -0.00004 3.14159 -3.14152 0.00003 0.00005 -3.14159 3.14158 -0.00005 0.00002 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000435 0.000062 0.006179 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.228805e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 16 17 11 13 13 17 5 15 34 15 17 16 7 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 28 29 30 31 32 14 15 16 33 35 1.9021 1.808 1.3606 1.3766 1.3996 1.3796 1.0179 1.3663 1.3596 1.3615 1.546 1.5454 1.11 1.11 1.5482 1.1095 1.1095 1.5461 1.1102 1.1102 1.5368 1.1081 1.1081 1.5441 1.1092 1.1092 1.1014 1.1014 1.1064 1.1064 1.1054 1.4264 1.4385 1.4357 1.0881 1.0937 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 11 13 5 5 15 15 3 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 1 1 1 9 9 28 10 10 10 30 30 31 1 1 2 13 13 15 3 3 4 5 5 14 2 2 4 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 17 15 34 34 17 16 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 2 14 14 15 16 16 4 14 14 14 33 33 4 35 35 101.0169 118.5772 112.4101 119.526 128.0639 112.3551 105.2525 113.1445 109.2965 109.2993 109.2814 109.2843 106.3059 112.6888 109.2878 109.2888 109.4784 109.4835 106.418 113.2309 109.3854 109.3881 109.1791 109.179 106.2392 111.2418 109.3406 109.3346 109.9719 109.9682 106.8804 112.9237 109.1507 109.1497 109.5703 109.5683 106.258 109.0323 106.9525 106.9566 112.5628 112.5681 108.4692 110.9678 110.9702 111.538 107.5855 107.8051 107.8044 119.912 120.0787 120.0092 115.3364 139.4191 105.2444 128.0246 105.88 126.0954 111.213 119.2708 129.5162 127.6267 115.7819 116.5914 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 11 11 17 17 13 13 15 34 5 5 34 34 17 17 15 15 3 3 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 2 2 13 13 16 16 13 13 15 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 11 11 11 13 13 13 13 17 17 5 5 15 15 15 15 15 15 17 17 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 9 28 29 2 14 1 14 4 35 16 16 4 14 4 14 3 14 2 35 14 33 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 15 16 15 16 3 4 3 4 5 33 5 179.9822 58.0123 -58.0392 0.0165 -179.9826 180.0022 0.0013 -0.0073 180.0099 -0.0046 -180.0011 180.0036 0.0039 -0.0003 180.0 -180.0031 -0.0034 0.008 -180.0093 0.0034 180.003 -179.9614 -58.0085 58.0786 -57.9459 64.007 -179.9059 58.0174 179.9704 -63.9426 -180.0 57.9925 -57.9907 57.9761 -64.0314 179.9853 -57.9704 -179.9779 64.0388 -179.998 -58.3427 58.3554 58.1568 179.8122 -63.4898 -58.148 63.5074 -179.7946 -179.9856 57.8836 -57.8581 -57.8629 -179.9937 64.2646 57.8884 -64.2424 -179.9842 -179.9336 -61.4223 61.5466 58.7794 177.2908 -59.7403 -58.6568 59.8546 -177.1765 59.7778 -59.7851 179.996 -178.3272 62.1098 -58.1091 -62.1144 178.3227 58.1038 180.0016 0.0014 0.0025 180.0024 -180.0017 -0.0014 -0.0016 -180.0013 179.9989 -0.0006 -0.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.22019999999986 AuxInfo=1/0/N:12,10,8,6,7,9,11,16,17,14,15,13,4,2,5,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:35SN2NN2N2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s1s9;s10;s1s2;s13;s3s4s14;s5s14;s2s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.678694 0.000000 4.989268 4.106748 0.000000 4.579708 2.445207 2.505741 0.000000 4.695652 4.598563 1.373548 3.618736 0.000000 5.206053 6.777047 10.156736 9.199669 9.888352 0.000000 4.093595 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AuxInfo=1/0/N:12,10,8,6,7,9,11,16,17,14,15,13,4,2,5,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:35SN2NN2N2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s1s9;s10;s1s2;s13;s3s4s14;s5s14;s2s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.751953 0.000000 5.052367 4.084697 0.000000 4.667648 2.455311 2.468349 0.000000 4.795083 4.635882 1.399577 3.634184 0.000000 5.379295 6.794611 10.315270 9.244916 10.173931 0.000000 4.229925 5.304538 8.977076 7.759821 8.962517 1.546013 0.000000 6.754001 7.818096 11.556787 10.266735 11.523178 1.545366 2.580007 0.000000 2.808178 4.463751 7.757564 6.859795 7.600294 2.575607 1.548241 3.960439 0.000000 7.958737 9.264153 12.886610 11.719067 12.753799 2.581328 3.963835 1.546059 5.156925 0.000000 1.902054 2.931712 6.431171 5.348421 6.453601 3.933151 2.546128 5.126112 1.536769 6.475801 0.000000 9.305467 10.358946 14.132194 12.797124 14.087306 3.959728 5.155694 2.575694 6.499562 1.544088 7.701774 0.000000 1.807964 1.360580 3.568177 2.859863 3.727943 6.768864 5.409137 7.988679 4.239276 9.330431 2.863713 10.564029 0.000000 2.808614 2.413922 2.249184 2.500417 2.308569 8.081175 6.777818 9.356075 5.515833 10.657726 4.236630 11.930966 1.426389 0.000000 4.110655 2.725184 1.379649 1.366346 2.309657 9.175723 7.779164 10.349664 6.659116 11.725055 5.249408 12.919154 2.420748 1.438509 0.000000 3.480539 3.831967 2.194297 3.614698 1.361458 8.854950 7.689221 10.231760 6.288069 11.430923 5.220718 12.785976 2.684529 1.435743 2.284025 0.000000 4.029421 1.376571 3.600869 1.359563 4.530727 8.089340 6.572303 9.027497 5.823268 10.507639 4.286968 11.531399 2.353282 2.732572 2.264596 4.117482 0.000000 5.461325 7.103768 10.438607 9.520392 10.208160 1.109977 2.180907 2.180145 2.801724 2.810077 4.225617 4.248901 6.953072 8.202005 9.358258 8.874613 8.423175 0.000000 5.462676 7.104233 10.440157 9.521168 10.210093 1.109970 2.180938 2.180176 2.802331 2.810075 4.226005 4.249068 6.954148 8.203464 9.359493 8.876537 8.423601 1.776488 0.000000 4.536915 5.237715 9.032851 7.657039 9.120536 2.180471 1.109541 2.808760 2.184894 4.251511 2.773170 5.272957 5.505732 6.895188 7.791458 7.895298 6.424614 2.535321 3.095787 0.000000 4.537778 5.237961 9.034040 7.657621 9.121986 2.180486 1.109544 2.809327 2.184962 4.251893 2.773179 5.273681 5.506495 6.896277 7.792404 7.896713 6.424874 3.095780 2.534938 1.777099 0.000000 6.952472 7.774612 11.602109 10.190946 11.648580 2.181638 2.810251 1.110174 4.251952 2.179572 5.244497 2.801190 8.056325 9.443435 10.360771 10.389621 8.922127 2.536464 3.096622 2.581985 3.134848 0.000000 6.953576 7.775037 11.603529 10.191669 11.650315 2.181676 2.810282 1.110177 4.252393 2.179573 5.244829 2.801389 8.057276 9.444732 10.361904 10.391309 8.922518 3.096631 2.536597 3.133968 2.582633 1.776037 0.000000 2.967356 4.921347 7.923520 7.226978 7.650215 2.805384 2.182022 4.247812 1.108077 5.275178 2.180079 6.679009 4.529804 5.694487 6.910297 6.320390 6.278032 3.128433 2.574810 3.097874 2.536558 4.785207 4.443208 0.000000 2.966148 4.921003 7.922179 7.226290 7.648555 2.805394 2.181951 4.247379 1.108087 5.274864 2.180039 6.678385 4.528877 5.693198 6.909214 6.318711 6.277663 2.574157 3.129457 2.536277 3.097877 4.441998 4.785216 1.780102 0.000000 8.012821 9.491123 12.984330 11.935772 12.780212 2.807173 4.249315 2.178488 5.271243 1.109210 6.655208 2.182189 9.463214 10.748265 11.866954 11.445197 10.764674 3.131202 2.578976 4.783456 4.441760 3.093360 2.533092 5.153783 5.451547 0.000000 8.011654 9.490652 12.982884 11.935032 12.778421 2.806959 4.249167 2.178477 5.270689 1.109214 6.654788 2.182165 9.462235 10.746940 11.865807 11.443447 10.764245 2.578740 3.130830 4.441620 4.783665 2.533230 3.093355 5.450943 5.152895 1.774714 0.000000 2.460190 2.759743 6.442220 5.143563 6.602398 4.280179 2.839832 5.311429 2.207623 6.718359 1.101393 7.848077 2.979370 4.355468 5.204078 5.451776 4.010913 4.469190 4.811365 2.614078 3.163510 5.196055 5.493068 3.114592 2.553511 7.066116 6.837820 0.000000 2.460247 2.759974 6.442726 5.143969 6.602928 4.280915 2.840895 5.312883 2.207687 6.719529 1.101391 7.849744 2.979684 4.355906 5.204541 5.452251 4.011248 4.811638 4.469557 3.165130 2.615292 5.494764 5.197918 2.552925 3.114576 6.838840 7.066801 1.787376 0.000000 9.487096 10.366935 14.208249 12.777344 14.227325 4.282109 5.313324 2.841973 6.717313 2.197950 7.819913 1.106399 10.654290 12.038002 12.967749 12.949318 11.490457 4.471249 4.813096 5.196242 5.493922 2.614265 3.163372 7.066634 6.837296 3.108301 2.548088 7.810297 8.013875 0.000000 9.488192 10.367483 14.209691 12.778155 14.229052 4.282339 5.313547 2.842068 6.717850 2.197983 7.820380 1.106401 10.655275 12.039302 12.968919 12.950980 11.490976 4.813153 4.471746 5.493147 5.197207 3.163171 2.614583 6.838729 7.066553 2.548125 3.108308 8.012237 7.812476 1.785477 0.000000 10.158749 11.357269 15.060043 13.804824 14.953230 4.779456 6.096074 3.539298 7.353476 2.204422 8.633900 1.105442 11.496255 12.839981 13.875221 13.633371 12.556863 4.937429 4.937586 6.262809 6.263436 3.817709 3.817885 7.456863 7.456311 2.530472 2.530409 8.817638 8.819137 1.787203 1.787197 0.000000 3.433335 4.509343 3.225275 4.655765 2.118031 8.658851 7.636984 10.106615 6.150003 11.202233 5.311158 12.617884 3.212624 2.287638 3.352967 1.088071 5.018861 8.599155 8.601359 7.931504 7.933070 10.333148 10.335040 6.071643 6.069739 11.155431 11.153437 5.660834 5.661274 12.834890 12.836737 13.404548 0.000000 6.054669 4.869067 1.017901 2.862128 2.097406 11.278008 9.912602 12.488962 8.731776 13.841865 7.371415 15.061931 4.511437 3.246285 2.161302 3.152988 4.158954 11.416422 11.417936 9.933832 9.935003 12.507723 12.509126 8.912183 8.910879 13.953653 13.952225 7.334340 7.334857 15.116871 15.118310 16.005273 4.129746 0.000000 4.849473 2.097821 4.528119 2.091850 5.562791 8.306044 6.761841 9.082383 6.246521 10.603077 4.731451 11.507358 3.319107 3.825688 3.261355 5.208844 1.093715 8.712501 8.712482 6.512082 6.511920 8.899362 8.899316 6.775584 6.775595 10.922045 10.922013 4.334787 4.334962 11.405429 11.405576 12.566079 6.110939 4.945734 0.000000 1.6084076 0.1044216 0.0984825 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 7929 LenP2D= 24811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.51D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1083.78909755697 -1083.84587187001 -0.056774313034 -1084.08038825560 -0.234516385595 -1084.08607602911 -0.005687773509 -1084.11803348003 -0.031957450919 -1084.11977972428 -0.001746244250 -1084.12003397376 -0.000254249482 -1084.12006044221 -0.000026468445 -1084.12006695784 -0.000006515637 -1084.12028658549 -0.000219627646 -1084.12028672487 -0.000000139383 -1084.12028669125 0.000000033619 -1084.12028682272 -0.000000131461 -1084.12028683053 -0.000000007814 -1084.12028683092 -0.000000000387 -1084.12028683097 -0.000000000057 -1084.12028683098 -0.000000000005 -1084.12028683 17 1.080103166062e+03 -4.946512683184e+03 1.579361860479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.12115085e-01 4.48633549e-02 -1.72273194e-03 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 16 7 7 7 7 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 1 1 1 1 0.002043201 -0.031859741 0.000055230 -0.005374009 0.020654044 -0.000019969 0.023853622 0.014388736 -0.000073927 -0.013374419 -0.006262696 0.000044374 -0.014845557 -0.027170340 0.000077838 -0.000135238 0.004936530 -0.000015281 -0.001457131 -0.003480016 0.000014574 0.001164829 -0.005275189 0.000010430 0.006972099 -0.000620413 -0.000016048 0.001063375 0.000144158 -0.000003911 0.007259228 0.019025617 -0.000047439 0.006069358 -0.001868749 -0.000004930 -0.005752993 0.008851588 -0.000002864 -0.024368295 0.000918271 0.000050100 0.010046567 0.007229386 -0.000030415 0.005694357 0.017488828 -0.000044487 0.011181346 -0.003896647 -0.000040461 -0.000046511 0.000165562 0.001862612 -0.000051530 0.000164506 -0.001858764 0.000141551 -0.000279968 0.001656699 0.000137513 -0.000284877 -0.001657809 -0.000011153 -0.000005771 0.002124924 -0.000015811 -0.000012596 -0.002123419 -0.000749686 0.001668802 0.000052348 -0.000753973 0.001663462 -0.000059912 -0.000908482 0.000038624 -0.001162383 -0.000908934 0.000041134 0.001169097 -0.000619259 -0.003755248 -0.001210403 -0.000614117 -0.003750215 0.001223048 -0.000677865 0.003725381 0.005662081 -0.000695988 0.003696486 -0.005680280 0.006239485 -0.003056892 -0.000004186 -0.003150406 -0.006867502 0.000018035 -0.005765927 -0.000032814 0.000011993 -0.001589245 -0.006321442 0.000023504 0.031859741 0.007352850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1084.12889083560 -1084.12892361286 -0.000032777261 -1084.12891091946 0.000012693406 -1084.12892519119 -0.000014271739 -1084.12918521059 -0.000260019394 -1084.12918534067 -0.000000130079 -1084.12918530941 0.000000031259 -1084.12918541058 -0.000000101176 -1084.12918541543 -0.000000004847 -1084.12918541557 -0.000000000144 -1084.12918541561 -0.000000000041 -1084.12918541560 0.000000000012 -1084.12918542 12 1.079679633470e+03 -4.918871299445e+03 1.565801999416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.104789 -14.084206 -14.051713 -14.020741 -14.014971 -9.994511 -9.993647 -9.976923 -9.947006 -9.939764 -9.932069 -9.906866 -9.898789 -9.892902 -9.890253 -9.889496 -9.880824 -7.706240 -5.729270 -5.723711 -5.716498 -0.982715 -0.916537 -0.838862 -0.768665 -0.756640 -0.741349 -0.721680 -0.695111 -0.658894 -0.620563 -0.606544 -0.590187 -0.571898 -0.546722 -0.525131 -0.514275 -0.512041 -0.477851 -0.454045 -0.437768 -0.426648 -0.421732 -0.413609 -0.401602 -0.393269 -0.381055 -0.378228 -0.370417 -0.365682 -0.340316 -0.337097 -0.331932 -0.316646 -0.304869 -0.304786 -0.296758 -0.286489 -0.284219 -0.276592 -0.270015 -0.268489 -0.259779 -0.250672 -0.243977 -0.218261 -0.210142 -0.093012 -0.054518 -0.017846 -0.011271 0.023189 0.055121 0.079095 0.080524 0.087115 0.094332 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1.379466 1.382493 1.440956 1.466839 1.508264 5.115939 5.150395 5.289529 7.459658 22.317704 22.465268 22.484423 22.547736 22.550370 22.588448 22.597067 22.625871 22.653913 22.671469 22.680188 22.697876 31.403498 31.458919 31.515998 31.522100 191.720517 121.095946 22.044852 22.049360 22.046178 22.045535 15.955273 15.953771 15.956108 15.953919 15.951984 15.956916 15.957798 15.958187 15.958165 15.958987 15.958235 15.957711 18.392194 17.451943 17.460989 17.471436 1.890412 1.853368 2.067738 2.026486 1.810588 1.560845 1.535869 1.628839 1.543504 1.644096 1.768281 1.673870 1.550423 1.510878 1.245695 1.261132 1.783641 1.704223 1.658780 0.837755 1.151917 1.445006 0.881301 1.419074 1.292905 0.983719 1.289987 1.173764 1.298457 1.063690 1.229354 1.496440 1.307246 1.323964 1.116634 1.621735 1.057292 1.181838 1.019057 1.537636 1.981118 1.512941 1.990409 1.593335 1.931052 1.848035 1.836745 1.897543 1.922037 1.897263 2.482647 1.723487 0.974884 2.098123 0.969592 1.124845 1.753965 1.211080 1.155608 1.301740 1.228580 1.468685 1.299686 1.167457 1.493253 1.508562 1.254165 1.537885 1.291707 0.830405 1.357997 1.165795 1.091957 1.606329 1.266257 1.432088 1.402275 0.962484 1.483881 1.659968 1.454182 1.444631 1.607125 1.716626 1.513703 1.737045 1.637693 1.260419 1.141895 1.243965 1.464249 1.101376 1.565429 1.247060 1.697731 1.860754 1.489391 1.407949 2.533447 1.325019 1.668017 1.720804 1.401842 2.196584 2.423183 2.016878 2.437634 1.340714 2.907244 2.316449 2.580187 2.650761 2.518275 1.399032 2.599542 2.127537 2.583957 2.012364 1.487384 2.890327 2.474566 1.846577 2.950384 1.780616 2.074787 2.267781 2.462182 2.585894 2.401256 2.069881 2.557690 2.145500 2.310051 2.175361 2.479662 2.648480 2.776982 3.016820 2.718265 2.820844 2.788526 2.695040 3.059476 2.916086 3.127629 3.076656 2.380678 3.096374 3.087761 2.851755 2.728964 2.491264 2.720227 2.594459 2.642470 2.629041 3.038025 2.553496 2.745450 2.539544 2.906386 2.586860 2.633064 2.838171 2.664578 2.648131 3.625342 3.511539 3.132663 4.069392 3.856168 2.806173 13.840982 13.881040 13.874847 29.788618 57.411296 57.397290 57.415514 57.407947 57.413523 57.405728 57.402623 57.398926 57.384546 57.376773 57.371154 57.390072 80.093408 80.048498 80.069904 80.069915 495.290737 1.079679633470D+03 PT1096.500S Wed Jan 3 11:49:09 2018 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 S N N N N 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 H H H H 0.282053 -0.010071 -0.365518 -0.012521 0.011641 -0.374414 -0.379610 -0.358324 -0.360273 -0.359178 -0.688439 -0.708580 -0.313345 0.214793 0.090423 -0.399709 -0.361494 0.195137 0.195144 0.199452 0.199448 0.192591 0.192587 0.218356 0.218370 0.197314 0.197316 0.283887 0.283880 0.213572 0.213579 0.219440 0.278200 0.347935 0.246356 0.00000 -9.99451 -9.99365 -9.97692 -9.94701 -9.93976 -9.93207 -9.90687 -9.89879 -9.89290 -9.89025 -9.88950 -9.88082 -7.70624 -5.72927 -5.72371 -5.71650 -0.98271 -0.91654 -0.83886 -0.76867 -0.75664 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0.58351 0.60430 0.62451 0.62843 0.65137 0.68824 0.69277 0.70166 0.70747 0.74769 0.77865 0.81001 0.82298 0.84425 0.85766 0.88155 0.89765 0.91295 0.94329 0.94788 0.96100 0.98140 0.98281 0.99976 1.00801 1.02913 1.05852 1.06127 1.07695 1.08369 1.09200 1.10395 1.13354 1.15025 1.15364 1.15686 1.17359 1.17658 1.19179 1.19564 1.20766 1.27013 1.30478 1.37947 1.38249 1.44096 1.46684 1.50826 5.11594 5.15040 5.28953 7.45966 22.31770 22.46527 22.48442 22.54774 22.55037 22.58845 22.59707 22.62587 22.65391 22.67147 22.68019 22.69788 31.40350 31.45892 31.51600 31.52210 191.72052 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.10479 -14.08421 -14.05171 -14.02074 -14.01497 -9.99451 -9.99365 -9.97692 -9.94701 -9.93976 -9.93207 -9.90687 -9.89879 -9.89290 -9.89025 -9.88950 -9.88082 -7.70624 -5.72927 -5.72371 -5.71650 -0.98271 -0.91654 -0.83886 -0.76867 -0.75664 -0.74135 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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 0.74106 1.22732 0.97825 1.00716 1.08209 0.85907 1.78894 1.79691 1.80928 0.21196 0.21108 0.20941 0.58291 0.68058 0.83509 0.29401 0.55911 0.89596 1.15971 0.83035 0.88089 0.75320 1.12287 0.94262 0.87316 0.22655 -0.09187 0.30884 1.15922 0.83106 0.83715 0.72715 1.01122 0.92133 1.15184 0.21588 0.09695 0.43147 1.15978 0.83031 0.88998 0.74581 1.04741 1.00508 0.87070 0.09444 0.07868 0.29337 1.16014 0.83000 0.91926 0.80450 1.06269 0.85836 0.87654 0.14343 0.04636 0.29318 1.17431 0.81422 0.72401 0.61961 0.85627 0.87872 0.91678 0.04600 0.14034 0.19735 1.17431 0.81422 0.72405 0.62109 0.85273 0.87793 0.92007 0.04990 0.13642 0.19921 1.17432 0.81424 0.72487 0.61285 0.85791 0.87682 0.91508 0.03992 0.13840 0.19739 1.17428 0.81422 0.72117 0.62839 0.84341 0.88698 0.93057 0.03404 0.14036 0.17744 1.17431 0.81428 0.72447 0.60753 0.85236 0.87952 0.91714 0.05025 0.13870 0.19731 1.17438 0.81411 0.72465 0.78131 0.79657 0.86215 0.96639 0.08615 0.12447 0.33205 1.17426 0.81436 0.72494 0.68457 0.88672 0.89607 0.91638 0.17343 0.19225 0.23200 1.17443 0.81395 0.74957 0.67220 0.90422 0.88071 0.76580 0.04759 0.04910 0.24733 1.17424 0.81400 0.75267 0.40612 0.90655 0.90377 0.84183 -0.20849 -0.07131 0.23805 1.17432 0.81411 0.77131 0.24447 0.85651 0.90465 0.82234 0.07905 0.02289 0.20322 1.17435 0.81412 0.76178 0.55970 0.83883 0.96109 0.80607 0.10501 0.15243 0.22755 1.17448 0.81419 0.78380 0.47266 0.84308 0.96005 0.74898 0.20214 0.15838 0.20852 0.51337 0.29576 0.51338 0.29571 0.51312 0.29092 0.51311 0.29089 0.51337 0.29805 0.51337 0.29803 0.51199 0.27481 0.51198 0.27487 0.51410 0.29040 0.51410 0.29041 0.50859 0.20777 0.50859 0.20776 0.51090 0.27899 0.51090 0.27898 0.51132 0.27210 0.51017 0.21425 0.48585 0.16665 0.51476 0.23523 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 S N N N N 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 H H H H 0.229834 -0.006328 -0.383255 -0.015556 0.005534 -0.367605 -0.369923 -0.351785 -0.350864 -0.355874 -0.662233 -0.694994 -0.304892 0.242579 0.107133 -0.400929 -0.366265 0.190871 0.190913 0.195962 0.195993 0.188578 0.188596 0.213205 0.213150 0.195501 0.195487 0.283639 0.283645 0.210111 0.210114 0.216578 0.275585 0.347494 0.250001 0.00000 8.44537050e-01 7.14154597e-02 -2.17107651e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1466 0.1815 -0.0055 2.1543 -105.4980 -114.1321 -110.9494 -3.4830 -0.0024 0.0156 4.6951 -3.9389 -0.7562 -3.4830 -0.0024 0.0156 -115.2618 24.9646 -0.9420 -2.0390 31.7287 -0.2155 -17.3425 10.5679 -0.3507 -0.1185 -12828.6297 -889.4021 -163.8580 -348.9967 12.9378 -24.3423 0.8392 13.8344 1.1114 -2589.4702 -2244.5190 -185.8776 1.6594 5.1294 -12.7827 0 -1084.1291854 5.968E-9 1.15E-4 3.4907186,-2.9284982,-0.5622204,-2.5895351,-0.0017542,0.011598 C01 [X(C12H18N4S1)] 0.844537 0.0714155 -0.0021711 @ -0.000448656 0.000029575 -0.000000027 -0.000018181 -0.000022768 0.000007823 0.000330531 -0.000276445 0.000005544 0.000219155 -0.000022944 0.000007440 0.000109603 0.000029680 -0.000008871 -0.000023362 0.000034913 0.000000061 0.000135954 -0.000017965 0.000000010 -0.000012133 -0.000038462 0.000000121 -0.000339118 0.000061365 0.000000796 0.000026842 0.000060731 -0.000000252 0.000327227 0.000048675 -0.000002034 -0.000111378 -0.000042775 0.000000833 0.000458847 -0.000137330 0.000002211 0.000060892 0.000132952 -0.000001243 -0.000161819 0.000090441 -0.000002169 -0.000584625 0.000003087 0.000003828 -0.000077027 0.000051770 -0.000027111 0.000003401 -0.000010050 0.000018569 0.000003644 -0.000010083 -0.000018987 -0.000007946 0.000008921 0.000020629 -0.000007808 0.000009603 -0.000019957 -0.000002776 0.000010598 0.000013140 -0.000002651 0.000010975 -0.000012558 0.000034644 -0.000019250 -0.000005816 0.000035535 -0.000019940 0.000005334 -0.000002619 -0.000021675 -0.000009395 -0.000003005 -0.000021805 0.000009500 -0.000028131 0.000059006 0.000007077 -0.000028477 0.000059091 -0.000006736 0.000016895 0.000019671 0.000036269 0.000016410 0.000020211 -0.000035598 0.000036744 -0.000012269 -0.000000080 0.000087247 0.000013701 0.000000007 -0.000035976 -0.000039528 0.000001398 -0.000007883 -0.000041679 0.000010243 232.22019999999986 AuxInfo=1/0/N:12,10,8,6,7,9,11,16,17,14,15,13,4,2,5,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:35SN2NN2N2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s1s9;s10;s1s2;s13;s3s4s14;s5s14;s2s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000231442 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H18N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.22019999999986 0 1 AuxInfo=1/0/N:12,10,8,6,7,9,11,16,17,14,15,13,4,2,5,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:35SN2NN2N2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s1s9;s10;s1s2;s13;s3s4s14;s5s14;s2s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27453.inp" -scrdir="/scratch/" chk=000231442-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231442 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 32 14 14 14 14 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 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 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 (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| 0.000587 0.000114 0.006763 0.002955 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.635387e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.2604906020 214 492 214 67 67 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 35 35 35 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 0 232.22019999999986 AuxInfo=1/0/N:12,10,8,6,7,9,11,16,17,14,15,13,4,2,5,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:35SN2NN2N2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s1s9;s10;s1s2;s13;s3s4s14;s5s14;s2s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.751952 0.000000 5.052366 4.084698 0.000000 4.667648 2.455312 2.468350 0.000000 4.795083 4.635882 1.399577 3.634184 0.000000 5.379295 6.794611 10.315270 9.244917 10.173931 0.000000 4.229925 5.304538 8.977076 7.759821 8.962517 1.546013 0.000000 6.754001 7.818097 11.556787 10.266736 11.523178 1.545366 2.580008 0.000000 2.808178 4.463751 7.757565 6.859796 7.600295 2.575607 1.548241 3.960439 0.000000 7.958738 9.264153 12.886611 11.719068 12.753799 2.581328 3.963835 1.546059 5.156925 0.000000 1.902054 2.931712 6.431171 5.348422 6.453601 3.933152 2.546128 5.126112 1.536769 6.475801 0.000000 9.305467 10.358946 14.132194 12.797125 14.087306 3.959728 5.155695 2.575693 6.499561 1.544087 7.701774 0.000000 1.807964 1.360580 3.568177 2.859864 3.727943 6.768865 5.409137 7.988680 4.239277 9.330432 2.863714 10.564029 0.000000 2.808613 2.413922 2.249184 2.500418 2.308570 8.081175 6.777818 9.356075 5.515833 10.657726 4.236630 11.930965 1.426388 0.000000 4.110654 2.725183 1.379650 1.366346 2.309657 9.175723 7.779164 10.349664 6.659116 11.725055 5.249408 12.919154 2.420747 1.438509 0.000000 3.480538 3.831966 2.194297 3.614698 1.361459 8.854950 7.689221 10.231760 6.288069 11.430923 5.220717 12.785975 2.684528 1.435742 2.284025 0.000000 4.029420 1.376571 3.600870 1.359563 4.530727 8.089340 6.572303 9.027498 5.823269 10.507639 4.286968 11.531399 2.353281 2.732572 2.264595 4.117481 0.000000 5.461326 7.103768 10.438607 9.520393 10.208160 1.109977 2.180908 2.180145 2.801724 2.810077 4.225618 4.248901 6.953073 8.202005 9.358258 8.874613 8.423175 0.000000 5.462676 7.104233 10.440157 9.521169 10.210093 1.109969 2.180938 2.180176 2.802330 2.810075 4.226005 4.249068 6.954148 8.203463 9.359493 8.876536 8.423601 1.776488 0.000000 4.536915 5.237715 9.032852 7.657040 9.120537 2.180470 1.109540 2.808760 2.184894 4.251511 2.773170 5.272956 5.505733 6.895188 7.791458 7.895298 6.424614 2.535321 3.095786 0.000000 4.537778 5.237961 9.034040 7.657621 9.121987 2.180486 1.109544 2.809327 2.184962 4.251893 2.773179 5.273681 5.506495 6.896277 7.792403 7.896712 6.424874 3.095780 2.534938 1.777099 0.000000 6.952472 7.774611 11.602109 10.190946 11.648580 2.181637 2.810251 1.110174 4.251951 2.179572 5.244497 2.801190 8.056325 9.443435 10.360771 10.389620 8.922127 2.536464 3.096622 2.581984 3.134848 0.000000 6.953576 7.775036 11.603529 10.191670 11.650315 2.181675 2.810282 1.110177 4.252393 2.179573 5.244829 2.801389 8.057276 9.444732 10.361903 10.391309 8.922518 3.096631 2.536596 3.133967 2.582633 1.776037 0.000000 2.967356 4.921346 7.923520 7.226979 7.650215 2.805385 2.182022 4.247813 1.108077 5.275179 2.180079 6.679009 4.529804 5.694486 6.910297 6.320389 6.278032 3.128433 2.574810 3.097874 2.536558 4.785207 4.443208 0.000000 2.966148 4.921002 7.922179 7.226290 7.648555 2.805395 2.181952 4.247380 1.108087 5.274865 2.180040 6.678385 4.528878 5.693197 6.909214 6.318711 6.277663 2.574158 3.129457 2.536277 3.097877 4.441998 4.785216 1.780102 0.000000 8.012821 9.491122 12.984330 11.935772 12.780212 2.807173 4.249314 2.178487 5.271242 1.109210 6.655208 2.182190 9.463214 10.748264 11.866953 11.445196 10.764673 3.131202 2.578975 4.783456 4.441760 3.093360 2.533091 5.153784 5.451548 0.000000 8.011654 9.490651 12.982884 11.935032 12.778421 2.806958 4.249167 2.178476 5.270689 1.109214 6.654788 2.182165 9.462236 10.746940 11.865806 11.443446 10.764245 2.578739 3.130830 4.441619 4.783665 2.533230 3.093355 5.450944 5.152895 1.774714 0.000000 2.460190 2.759744 6.442221 5.143563 6.602399 4.280179 2.839831 5.311429 2.207623 6.718359 1.101393 7.848077 2.979371 4.355468 5.204077 5.451776 4.010914 4.469189 4.811364 2.614078 3.163510 5.196055 5.493068 3.114591 2.553511 7.066115 6.837819 0.000000 2.460247 2.759974 6.442726 5.143969 6.602928 4.280915 2.840895 5.312884 2.207687 6.719530 1.101391 7.849745 2.979684 4.355905 5.204540 5.452250 4.011248 4.811638 4.469557 3.165131 2.615292 5.494764 5.197918 2.552924 3.114576 6.838840 7.066800 1.787377 0.000000 9.487096 10.366934 14.208249 12.777344 14.227325 4.282109 5.313324 2.841972 6.717312 2.197951 7.819913 1.106399 10.654290 12.038001 12.967748 12.949317 11.490457 4.471249 4.813096 5.196241 5.493921 2.614265 3.163372 7.066634 6.837296 3.108302 2.548088 7.810296 8.013875 0.000000 9.488193 10.367483 14.209692 12.778156 14.229052 4.282338 5.313547 2.842068 6.717850 2.197983 7.820381 1.106401 10.655276 12.039301 12.968919 12.950980 11.490977 4.813153 4.471746 5.493146 5.197208 3.163171 2.614583 6.838730 7.066554 2.548125 3.108308 8.012237 7.812476 1.785477 0.000000 10.158749 11.357269 15.060043 13.804824 14.953230 4.779456 6.096074 3.539297 7.353475 2.204422 8.633900 1.105442 11.496255 12.839981 13.875221 13.633370 12.556863 4.937429 4.937586 6.262808 6.263437 3.817709 3.817885 7.456864 7.456311 2.530473 2.530409 8.817638 8.819138 1.787204 1.787197 0.000000 3.433334 4.509343 3.225275 4.655765 2.118031 8.658851 7.636983 10.106615 6.150003 11.202233 5.311158 12.617884 3.212624 2.287638 3.352967 1.088071 5.018861 8.599155 8.601359 7.931504 7.933070 10.333147 10.335040 6.071643 6.069739 11.155431 11.153436 5.660834 5.661273 12.834889 12.836737 13.404548 0.000000 6.054668 4.869067 1.017901 2.862128 2.097405 11.278009 9.912601 12.488962 8.731776 13.841865 7.371415 15.061931 4.511436 3.246285 2.161303 3.152988 4.158953 11.416422 11.417935 9.933833 9.935003 12.507722 12.509125 8.912182 8.910879 13.953652 13.952225 7.334340 7.334857 15.116870 15.118310 16.005273 4.129747 0.000000 4.849472 2.097821 4.528119 2.091850 5.562791 8.306043 6.761841 9.082384 6.246521 10.603077 4.731450 11.507357 3.319107 3.825688 3.261355 5.208844 1.093715 8.712501 8.712481 6.512082 6.511920 8.899362 8.899315 6.775583 6.775595 10.922045 10.922012 4.334787 4.334962 11.405428 11.405576 12.566079 6.110939 4.945734 0.000000 C12H18N4S 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 0 232.22019999999986 AuxInfo=1/0/N:12,10,8,6,7,9,11,16,17,14,15,13,4,2,5,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:35SN2NN2N2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s1s9;s10;s1s2;s13;s3s4s14;s5s14;s2s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6084079 0.1044216 0.0984825 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= 10153 NPrTT= 50496 LenC2= 7929 LenP2D= 24811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.51D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1083.80800894996 -1083.85102259325 -0.043013643297 -1084.08482677260 -0.233804179345 -1084.09429705911 -0.009470286507 -1084.12740837221 -0.033111313102 -1084.12872595582 -0.001317583614 -1084.12890139765 -0.000175441832 -1084.12893150263 -0.000030104974 -1084.12893889484 -0.000007392215 -1084.12918535568 -0.000246460835 -1084.12918538772 -0.000000032047 -1084.12918542185 -0.000000034125 -1084.12918555782 -0.000000135971 -1084.12918557238 -0.000000014562 -1084.12918557283 -0.000000000445 -1084.12918557293 -0.000000000099 -1084.12918557291 0.000000000016 -1084.12918557 17 1.079679636163e+03 -4.918871329721e+03 1.565802017384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606042. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 5.16D+02 1.62D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 3.09D+02 3.69D+00. 105 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 1.09D+00 1.15D-01. 103 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 1.05D-03 3.21D-03. 64 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 2.94D-07 5.34D-05. 13 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 2.87D-11 5.34D-07. 2 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 2.69D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 497 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.240 -0.762 172.372 -0.054 0.011 99.579 446.116 4.265 365.634 -0.166 0.042 167.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1766.800S Wed Jan 3 11:56:45 2018 -88.10479 -14.08421 -14.05171 -14.02074 -14.01497 -9.99451 -9.99365 -9.97692 -9.94701 -9.93976 -9.93207 -9.90687 -9.89879 -9.89290 -9.89025 -9.88950 -9.88082 -7.70624 -5.72927 -5.72371 -5.71650 -0.98271 -0.91654 -0.83886 -0.76866 -0.75664 -0.74135 -0.72168 -0.69511 -0.65889 -0.62056 -0.60654 -0.59019 -0.57190 -0.54672 -0.52513 -0.51427 -0.51204 -0.47785 -0.45405 -0.43777 -0.42665 -0.42173 -0.41361 -0.40160 -0.39327 -0.38105 -0.37823 -0.37042 -0.36568 -0.34032 -0.33710 -0.33193 -0.31665 -0.30487 -0.30479 -0.29676 -0.28649 -0.28422 -0.27659 -0.27001 -0.26849 -0.25978 -0.25067 -0.24398 -0.21826 -0.21014 -0.09301 -0.05452 -0.01785 -0.01127 0.02319 0.05512 0.07910 0.08052 0.08712 0.09433 0.10090 0.11002 0.11196 0.12193 0.13572 0.13790 0.13965 0.14526 0.15264 0.15855 0.16371 0.16810 0.17333 0.17756 0.18119 0.18519 0.19033 0.19369 0.19871 0.21307 0.21681 0.22832 0.23568 0.23688 0.24052 0.24342 0.24631 0.24766 0.25634 0.26715 0.27040 0.27673 0.28114 0.29625 0.30079 0.30156 0.30593 0.31163 0.31681 0.32394 0.33465 0.33896 0.34810 0.35358 0.36270 0.36675 0.37469 0.37905 0.40313 0.40579 0.41143 0.42130 0.42991 0.44169 0.44919 0.47372 0.47512 0.48387 0.48476 0.49667 0.49956 0.50868 0.51749 0.53586 0.54005 0.54933 0.56830 0.58171 0.58351 0.60430 0.62451 0.62843 0.65137 0.68824 0.69277 0.70166 0.70747 0.74769 0.77865 0.81001 0.82299 0.84425 0.85766 0.88155 0.89765 0.91295 0.94329 0.94787 0.96100 0.98140 0.98281 0.99976 1.00801 1.02913 1.05852 1.06127 1.07695 1.08369 1.09200 1.10395 1.13354 1.15025 1.15363 1.15686 1.17359 1.17658 1.19179 1.19564 1.20766 1.27013 1.30478 1.37947 1.38249 1.44095 1.46684 1.50826 5.11594 5.15040 5.28953 7.45966 22.31770 22.46527 22.48442 22.54774 22.55037 22.58845 22.59707 22.62587 22.65391 22.67147 22.68019 22.69788 31.40350 31.45892 31.51600 31.52210 191.72052 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 S N N N N 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 H H H H 0.229843 -0.006317 -0.383260 -0.015551 0.005534 -0.367605 -0.369924 -0.351787 -0.350867 -0.355872 -0.662232 -0.694993 -0.304915 0.242601 0.107131 -0.400934 -0.366275 0.190871 0.190914 0.195963 0.195993 0.188579 0.188596 0.213205 0.213150 0.195501 0.195486 0.283639 0.283645 0.210110 0.210113 0.216577 0.275585 0.347494 0.250001 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 S N N N N C C C C C C C C C C C C 0.229843 -0.006317 -0.035765 -0.015551 0.005534 0.014180 0.022032 0.025389 0.075487 0.035115 -0.094948 -0.058192 -0.304915 0.242601 0.107131 -0.125349 -0.116274 0.00000 -8.44981034e-01 6.59096830e-02 2.13273557e-04 2.73240007e+02 -7.61503678e-01 1.72372495e+02 -5.43339785e-02 1.13144895e-02 9.95789728e+01 -0.0004 0.0008 0.0027 4.2610 5.3454 12.5406 17.5910 32.3734 47.5167 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4724 32.3708 46.0779 49.5686 78.9750 90.7109 103.8835 126.1125 131.7075 144.9799 151.4631 179.9142 219.7347 228.4933 266.4895 278.3507 318.0526 398.5370 432.8012 459.7077 484.0024 529.3863 571.9476 615.0905 625.3875 650.6822 658.2981 694.6207 725.3617 733.6566 757.9582 788.1723 800.8138 817.4405 845.2147 888.6630 903.6564 904.1304 929.7166 962.9047 990.7937 997.4482 1023.6118 1030.3487 1049.5658 1071.8703 1073.1461 1080.0621 1114.4368 1121.4313 1187.0786 1198.6603 1215.3299 1223.5423 1224.6998 1253.8342 1265.1169 1268.2661 1284.2792 1295.1368 1295.2927 1298.7673 1301.4268 1334.4024 1344.4482 1353.9144 1356.0334 1384.7185 1387.5552 1391.2454 1413.6575 1440.6657 1464.6626 1464.8099 1470.3272 1476.8629 1477.5353 1484.3669 1489.6831 1522.5707 1556.7670 2954.1885 2957.2609 2964.3985 2970.3372 2973.6785 2981.6051 2990.0033 3001.6213 3017.2379 3033.6585 3042.4605 3048.6053 3070.2283 3072.7398 3120.1407 3170.3746 3231.5588 3618.1192 5.4727 5.2056 1.7399 4.2859 1.7135 4.4487 2.8345 5.3063 1.8967 5.5227 2.1602 4.2259 8.2874 1.1310 4.9854 5.6937 3.6280 4.7877 5.7773 3.5215 4.9853 4.8673 9.9514 2.4892 5.9331 8.2684 1.6303 6.4898 1.0631 1.0791 1.1327 3.8631 11.1293 1.2005 1.5965 1.8905 5.2165 1.2229 1.4435 5.5463 1.1674 4.6220 3.3911 5.3675 3.2431 1.1004 2.4109 2.3300 3.2678 3.5199 1.7484 2.8757 1.4540 1.6275 1.4018 1.2763 1.2406 4.2874 1.0366 1.3358 1.1397 1.0795 4.8533 1.4120 2.6527 1.5285 1.6657 2.4584 3.4294 1.2174 2.5194 1.0869 1.0675 1.0738 1.0731 1.0752 1.0421 1.0849 1.0947 5.1682 8.8795 1.0589 1.0589 1.0592 1.0590 1.0364 1.0590 1.0974 1.1002 1.1031 1.1044 1.0572 1.1048 1.1007 1.0993 1.1084 1.0923 1.0982 1.0826 0.0010 0.0032 0.0022 0.0062 0.0063 0.0216 0.0180 0.0497 0.0194 0.0684 0.0292 0.0806 0.2358 0.0348 0.2086 0.2599 0.2162 0.4480 0.6376 0.4385 0.6881 0.8037 1.9180 0.5549 1.3672 2.0626 0.4163 1.8449 0.3296 0.3422 0.3834 1.4139 4.2051 0.4726 0.6720 0.8796 2.5098 0.5890 0.7351 3.0298 0.6752 2.7093 2.0935 3.3573 2.1049 0.7449 1.6359 1.6014 2.3912 2.6081 1.4516 2.4344 1.2654 1.4355 1.2388 1.1822 1.1699 4.0632 1.0074 1.3201 1.1267 1.0728 4.8432 1.4813 2.8250 1.6508 1.8046 2.7773 3.8901 1.3883 2.9664 1.3292 1.3492 1.3575 1.3669 1.3818 1.3404 1.4084 1.4314 7.0590 12.6790 5.4449 5.4562 5.4841 5.5050 5.3999 5.5470 5.7805 5.8402 5.9165 5.9885 5.7656 6.0495 6.1130 6.1153 6.3579 6.4688 6.7567 8.3497 0.0002 0.0104 0.0490 0.6381 0.7072 0.3673 0.5234 0.1029 0.0636 0.7893 0.2160 0.8901 0.0124 0.0010 0.4333 0.1505 1.6940 1.1931 4.4716 0.8541 3.9488 0.9095 13.7914 36.3160 13.0329 2.3829 78.6419 10.3764 13.9213 1.4662 4.2814 15.1057 59.8365 0.2878 22.1265 4.1835 76.7930 1.4003 11.3576 21.3341 0.1022 1.0656 0.7628 12.7552 1.3491 0.5882 0.5241 0.3060 26.6627 9.5492 0.0235 39.2607 7.0064 26.2841 0.2338 12.7903 0.1861 50.8455 0.2918 28.1590 0.1478 0.2783 105.2525 5.4205 16.9967 6.4731 0.7811 38.2891 55.4824 11.1949 7.6629 9.3319 0.6911 0.0032 1.6600 1.8405 12.5860 1.2997 25.5548 221.2677 88.1345 0.4253 2.4354 3.8168 103.0086 39.3609 53.8811 0.0082 0.0652 0.1367 20.8357 8.8486 104.4096 96.1075 54.3638 16.3954 15.0499 0.7171 111.2105 16 7 7 7 7 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 1 1 1 1 0.00 0.00 0.19 0.00 0.00 0.11 0.00 0.00 -0.20 0.00 0.00 -0.08 0.00 0.00 -0.19 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 -0.18 0.00 0.00 0.24 0.00 0.00 -0.21 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 0.02 0.06 0.05 -0.05 -0.06 -0.05 -0.05 0.05 0.06 0.17 -0.05 -0.06 0.17 0.06 0.06 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