Gaussian 09 GINC-KIMIK2062 CBGUSER 000131460 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.2998999999998 0 1 AuxInfo=1/0/N:19,15,17,13,11,12,8,10,6,16,7,9,14,18,4,5,3,1,2/CRV:8.3,12.3,13.3,14.3,15.2,16.2/rA:42SSNN2N2CCCC3C3CCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s6;s7;s8s9;;s11;s11;s4s9;s3;s1s12;s13;s1s5s14;s17;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23760.inp" -scrdir="/scratch/" chk=000131460.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131460 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 32 32 14 14 14 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 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 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 R41 R42 R43 1 1 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 19 19 19 16 18 4 5 6 7 15 14 18 8 20 21 9 22 23 10 24 25 10 14 26 12 13 27 28 16 29 30 17 31 32 18 33 34 35 36 37 19 38 39 40 41 42 1.8158 1.7894 1.6779 1.6779 1.4675 1.4768 1.462 1.335 1.3199 1.5334 1.0969 1.0986 1.5165 1.0988 1.0979 1.5003 1.0968 1.096 1.3453 1.441 1.0866 1.5318 1.5303 1.0966 1.0967 1.5261 1.0974 1.0973 1.5301 1.097 1.0972 1.4081 1.096 1.0956 1.0956 1.0953 1.0954 1.5208 1.0964 1.0965 1.0944 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 16 4 6 6 7 2 2 3 3 3 8 8 20 3 3 3 9 9 22 6 6 6 10 10 24 7 7 10 8 8 9 12 12 12 13 13 27 11 11 11 16 16 29 11 11 11 17 17 31 4 4 9 3 3 3 33 33 34 1 1 1 12 12 36 13 13 13 19 19 38 1 1 5 17 17 17 40 40 41 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 5 7 15 15 14 18 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 14 14 9 26 26 13 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 9 18 18 33 34 35 34 35 35 12 36 37 36 37 37 19 38 39 38 39 39 5 14 14 40 41 42 41 42 42 101.4265 100.3471 110.4976 110.9319 110.5925 104.2873 103.0901 110.2375 110.5483 110.7529 108.1852 109.9269 107.1076 113.3963 110.547 107.7144 108.4675 109.1586 107.3807 113.1739 109.8036 109.0012 108.1807 109.2889 107.2191 120.6954 115.3174 123.9585 122.1415 117.3612 120.4969 111.2465 109.7343 109.6156 109.5436 109.4138 107.1978 110.9417 109.1968 109.1295 109.9654 110.1367 107.3931 113.3467 109.3994 109.1133 109.0912 108.9354 106.7419 120.6114 114.4931 124.8955 112.2336 110.545 110.5102 108.3772 108.3181 106.6611 110.6925 109.1711 108.7713 109.8491 110.2131 108.0896 113.5512 109.3038 109.3254 108.9686 108.6407 106.8318 117.8284 124.3892 117.7824 110.354 110.895 110.8582 108.1703 108.1814 108.2846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 18 18 18 16 16 5 4 7 7 7 15 15 15 6 6 6 15 15 15 6 6 6 7 7 7 2 2 2 2 3 3 3 20 20 20 21 21 21 3 3 22 22 23 23 6 6 24 24 25 25 7 7 14 14 7 7 10 10 13 13 13 27 27 27 28 28 28 12 12 12 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 4 4 9 9 13 13 13 38 38 38 39 39 39 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 18 18 4 5 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 14 14 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 12 36 37 5 14 14 18 8 20 21 8 20 21 9 22 23 9 22 23 33 34 35 33 34 35 9 18 1 14 10 24 25 10 24 25 10 24 25 10 14 10 14 10 14 9 26 9 26 9 26 8 26 8 26 4 18 4 18 16 29 30 16 29 30 16 29 30 17 31 32 17 31 32 17 31 32 1 36 37 1 36 37 1 36 37 19 38 39 19 38 39 19 38 39 1 5 1 5 40 41 42 40 41 42 40 41 42 -179.9962 58.9668 -58.7671 -60.0207 120.003 -0.0009 0.0018 63.215 -177.2195 -58.6653 -173.7591 -54.1936 64.3605 -49.9266 72.1304 -170.8294 -173.1496 -51.0927 65.9475 -60.6229 178.2505 60.4038 62.3483 -58.7784 -176.6251 -179.9864 -0.0003 -179.9802 -0.0022 -43.4213 77.5679 -165.2536 -164.4097 -43.4205 73.758 78.9468 -160.0641 -42.8855 17.3336 -160.7923 -105.874 76.0002 137.4188 -40.707 11.4187 -168.7893 -110.484 69.308 133.0896 -47.1184 1.7335 -178.0521 179.6909 -0.0947 88.0392 -91.9455 -90.0178 89.9975 178.5584 57.2011 -59.9149 -60.0562 178.5865 61.4704 57.4161 -63.9413 178.9427 -179.0173 58.9987 -57.4406 59.486 -62.4979 -178.9372 -57.7569 -179.7408 63.8199 179.7359 -59.6296 59.3629 -59.3594 61.2751 -179.7325 58.8018 179.4364 -61.5712 177.0548 -61.049 55.5645 -60.7896 61.1066 177.7201 55.3785 177.2747 -66.1118 179.9782 0.0018 -0.0364 179.9873 179.8982 -60.2571 60.0634 57.8158 177.6605 -62.019 -58.2298 61.6149 -178.0646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 252 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 42 42 42 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= 14196 NPrTT= 69101 LenC2= 11598 LenP2D= 34805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.16D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00292 0.00351 0.00363 0.00378 0.00400 0.00489 0.00509 0.00859 0.00897 0.01006 0.01268 0.01455 0.01757 0.01949 0.02096 0.02369 0.02643 0.03470 0.03493 0.03536 0.03551 0.03700 0.04526 0.04814 0.04821 0.04863 0.04880 0.04885 0.04993 0.05203 0.05518 0.05545 0.05600 0.05625 0.06024 0.06690 0.07097 0.07529 0.08122 0.08343 0.08419 0.08421 0.08529 0.08934 0.09238 0.10080 0.10299 0.10809 0.11914 0.12127 0.12258 0.12267 0.12310 0.13743 0.15859 0.15924 0.15997 0.16000 0.16011 0.16016 0.16080 0.16206 0.17531 0.19850 0.20441 0.21862 0.21908 0.21922 0.21923 0.22034 0.22794 0.23137 0.24339 0.25225 0.25430 0.26737 0.27976 0.28544 0.29304 0.29403 0.29508 0.29892 0.30412 0.30547 0.31166 0.33033 0.33562 0.33840 0.33871 0.33948 0.33988 0.33997 0.34010 0.34027 0.34040 0.34065 0.34068 0.34082 0.34088 0.34110 0.34162 0.34171 0.34192 0.34222 0.34278 0.34290 0.34304 0.34320 0.34529 0.34811 0.35994 0.37004 0.37795 0.38322 0.42860 0.48847 0.54313 0.57104 0.65907 RFO step: Lambda=-1.61340716D-08. 1 2 0.00064198 0.00000022 0.00000010 0.00000001 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 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.60117 3.42845 3.37067 3.40693 2.79283 2.79063 2.78362 2.56163 2.53768 2.91033 2.08871 2.11963 2.87933 2.12403 2.08809 2.85571 2.09589 2.09539 2.58411 2.79072 2.07201 2.92672 2.92104 2.09669 2.09676 2.90228 2.09431 2.09400 2.92145 2.09752 2.09766 2.80863 2.11708 2.08808 2.08753 2.08210 2.08245 2.91770 2.09599 2.09595 2.08902 2.09088 2.09084 1.74808 1.64705 1.96122 1.98123 1.94960 1.89649 1.86308 1.90874 1.89569 1.95269 1.92229 1.91058 1.87359 1.96877 1.95489 1.90385 1.88647 1.89832 1.84689 1.94586 1.91069 1.92470 1.90684 1.91365 1.86006 2.11153 2.01394 2.15748 2.13869 2.03854 2.10581 1.96677 1.91120 1.90945 1.90815 1.90733 1.85775 1.94345 1.90593 1.90837 1.91849 1.91983 1.86609 1.97406 1.90960 1.90836 1.90651 1.90588 1.85569 2.05425 1.98047 2.24831 1.97989 1.91284 1.91495 1.88112 1.88700 1.88549 1.89815 1.86730 1.86724 1.96480 1.96715 1.89408 1.97026 1.90577 1.90516 1.91203 1.91209 1.85496 2.06824 2.17658 2.03755 1.94577 1.93732 1.93747 1.88119 1.88114 1.87818 -3.13727 1.01927 -1.00784 -0.01162 3.08481 0.00880 0.00067 1.13217 -3.05262 -0.98760 -2.91756 -0.81917 1.24585 -0.80293 1.33019 -2.91439 -3.05298 -0.91986 1.11875 -1.11288 3.06705 0.99943 1.12656 -0.97670 -3.04432 -3.14009 -0.01536 3.09034 -0.00968 -0.82619 1.28574 -2.95631 -2.90822 -0.79629 1.24484 1.31885 -2.85241 -0.81128 0.20080 -2.91856 -1.97033 1.19350 2.31539 -0.80397 0.25856 -2.90137 -1.85562 1.26764 2.39504 -0.76488 0.05991 -3.06266 -3.10580 0.05481 0.29778 -2.82396 -2.82092 0.34053 3.13456 1.01276 -1.02350 -1.02081 3.14058 1.10431 1.00904 -1.11276 3.13416 -3.13173 1.02194 -1.00391 1.02192 -1.10760 -3.13345 -1.00501 -3.13453 1.12281 -3.12446 -1.05831 1.09121 -1.00999 1.05617 -3.07750 1.04027 3.10642 -1.02724 3.14056 -1.01137 1.00967 -1.01137 1.11988 3.14092 1.01135 -3.14058 -1.11954 -3.07966 0.01749 0.04277 3.13992 -3.14063 -1.04314 1.04502 1.01482 3.11231 -1.08271 -1.01364 1.08385 -3.11117 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -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 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0.00022 0.00029 0.00014 0.00023 0.00031 0.00015 -0.00004 -0.00003 -0.00009 -0.00001 0.00000 -0.00005 -0.00016 0.00009 0.00001 0.00044 -0.00018 -0.00021 -0.00030 -0.00017 -0.00020 -0.00029 -0.00018 -0.00022 -0.00030 -0.00017 -0.00025 -0.00025 -0.00032 -0.00015 -0.00023 0.00025 0.00022 0.00033 0.00030 0.00032 0.00029 -0.00008 -0.00005 0.00000 0.00004 0.00029 -0.00001 0.00021 -0.00009 0.00027 0.00026 0.00025 0.00031 0.00030 0.00029 0.00029 0.00028 0.00027 0.00007 0.00007 0.00006 0.00005 0.00006 0.00005 0.00006 0.00006 0.00005 0.00009 0.00005 0.00013 0.00008 0.00003 0.00012 0.00008 0.00004 0.00012 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00011 -0.00010 -0.00010 0.00009 -0.00037 0.00038 -0.00009 -0.00008 -0.00009 -0.00010 -0.00007 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 0.00003 0.00000 0.00002 0.00000 -0.00007 -0.00004 0.00002 0.00001 -0.00005 0.00002 0.00001 -0.00002 -0.00005 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00004 -0.00004 -0.00003 -0.00001 0.00002 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-0.00011 0.00000 0.00002 -0.00005 -0.00015 0.00012 0.00001 0.00043 -0.00016 -0.00022 -0.00032 -0.00014 -0.00020 -0.00030 -0.00016 -0.00022 -0.00031 -0.00018 -0.00023 -0.00026 -0.00032 -0.00017 -0.00022 0.00029 0.00025 0.00040 0.00036 0.00038 0.00035 -0.00012 -0.00009 -0.00006 -0.00003 0.00026 -0.00005 0.00021 -0.00011 0.00032 0.00031 0.00030 0.00035 0.00034 0.00034 0.00034 0.00033 0.00032 0.00011 0.00011 0.00010 0.00010 0.00010 0.00009 0.00010 0.00010 0.00009 0.00012 0.00009 0.00017 0.00011 0.00008 0.00015 0.00010 0.00008 0.00015 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 0.00007 -0.00038 0.00037 -0.00008 -0.00008 -0.00009 -0.00009 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00008 3.60120 3.42845 3.37069 3.40693 2.79276 2.79059 2.78364 2.56164 2.53763 2.91034 2.08872 2.11960 2.87929 2.12404 2.08812 2.85571 2.09592 2.09536 2.58414 2.79068 2.07197 2.92669 2.92102 2.09671 2.09674 2.90230 2.09430 2.09400 2.92146 2.09752 2.09765 2.80864 2.11706 2.08808 2.08752 2.08210 2.08247 2.91769 2.09600 2.09594 2.08901 2.09088 2.09083 1.74812 1.64703 1.96129 1.98118 1.94961 1.89648 1.86311 1.90873 1.89568 1.95269 1.92229 1.91059 1.87359 1.96883 1.95493 1.90379 1.88646 1.89839 1.84679 1.94586 1.91060 1.92471 1.90684 1.91376 1.86001 2.11156 2.01400 2.15739 2.13863 2.03859 2.10581 1.96678 1.91119 1.90944 1.90818 1.90731 1.85775 1.94344 1.90591 1.90840 1.91852 1.91980 1.86609 1.97407 1.90961 1.90837 1.90650 1.90586 1.85569 2.05418 1.98047 2.24839 1.97979 1.91289 1.91498 1.88113 1.88699 1.88551 1.89810 1.86731 1.86721 1.96479 1.96718 1.89413 1.97026 1.90575 1.90517 1.91204 1.91208 1.85496 2.06815 2.17665 2.03754 1.94577 1.93732 1.93747 1.88118 1.88115 1.87818 -3.13764 1.01894 -1.00822 -0.01210 3.08388 0.00891 0.00036 1.13205 -3.05275 -0.98774 -2.91765 -0.81927 1.24574 -0.80266 1.33052 -2.91420 -3.05271 -0.91952 1.11895 -1.11295 3.06700 0.99931 1.12656 -0.97668 -3.04437 -3.14024 -0.01525 3.09036 -0.00925 -0.82635 1.28552 -2.95663 -2.90836 -0.79649 1.24455 1.31869 -2.85262 -0.81159 0.20062 -2.91879 -1.97060 1.19318 2.31522 -0.80419 0.25884 -2.90111 -1.85522 1.26801 2.39543 -0.76453 0.05979 -3.06275 -3.10586 0.05478 0.29804 -2.82401 -2.82072 0.34042 3.13488 1.01307 -1.02320 -1.02045 3.14092 1.10465 1.00938 -1.11243 3.13448 -3.13162 1.02205 -1.00381 1.02202 -1.10750 -3.13336 -1.00491 -3.13443 1.12290 -3.12434 -1.05821 1.09138 -1.00988 1.05624 -3.07735 1.04037 3.10650 -1.02709 3.14047 -1.01146 1.00958 -1.01146 1.11980 3.14084 1.01125 -3.14068 -1.11964 -3.07960 0.01711 0.04313 3.13984 -3.14071 -1.04323 1.04493 1.01476 3.11224 -1.08279 -1.01371 1.08377 -3.11125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.002269 0.000642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.393778e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 19 19 19 16 18 4 5 6 7 15 14 18 8 20 21 9 22 23 10 24 25 10 14 26 12 13 27 28 16 29 30 17 31 32 18 33 34 35 36 37 19 38 39 40 41 42 1.9057 1.8143 1.7837 1.8029 1.4779 1.4767 1.473 1.3556 1.3429 1.5401 1.1053 1.1217 1.5237 1.124 1.105 1.5112 1.1091 1.1088 1.3674 1.4768 1.0965 1.5488 1.5457 1.1095 1.1096 1.5358 1.1083 1.1081 1.546 1.11 1.11 1.4863 1.1203 1.105 1.1047 1.1018 1.102 1.544 1.1092 1.1091 1.1055 1.1064 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 16 4 6 6 7 2 2 3 3 3 8 8 20 3 3 3 9 9 22 6 6 6 10 10 24 7 7 10 8 8 9 12 12 12 13 13 27 11 11 11 16 16 29 11 11 11 17 17 31 4 4 9 3 3 3 33 33 34 1 1 1 12 12 36 13 13 13 19 19 38 1 1 5 17 17 17 40 40 41 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 5 7 15 15 14 18 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 14 14 9 26 26 13 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 9 18 18 33 34 35 34 35 35 12 36 37 36 37 37 19 38 39 38 39 39 5 14 14 40 41 42 41 42 42 100.1577 94.3689 112.3695 113.5163 111.704 108.6607 106.7469 109.3627 108.6152 111.8807 110.1389 109.4679 107.3487 112.802 112.0071 109.0823 108.0867 108.7659 105.8191 111.4895 109.4742 110.277 109.2538 109.6442 106.5734 120.982 115.3902 123.6146 122.538 116.7996 120.6541 112.6875 109.5035 109.4033 109.329 109.282 106.4414 111.3513 109.2018 109.3415 109.9216 109.9981 106.919 113.1053 109.412 109.3409 109.2348 109.1988 106.3233 117.7 113.4727 128.8188 113.4393 109.5976 109.7184 107.78 108.1171 108.0308 108.7561 106.9884 106.9848 112.575 112.7096 108.523 112.8879 109.1923 109.1574 109.5511 109.5544 106.2813 118.5013 124.7087 116.7428 111.4845 111.0003 111.0087 107.784 107.7812 107.6118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 18 18 18 16 16 5 4 7 7 7 15 15 15 6 6 6 15 15 15 6 6 6 7 7 7 2 2 2 2 3 3 3 20 20 20 21 21 21 3 3 22 22 23 23 6 6 24 24 25 25 7 7 14 14 7 7 10 10 13 13 13 27 27 27 28 28 28 12 12 12 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 4 4 9 9 13 13 13 38 38 38 39 39 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 16 16 16 18 18 4 5 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 14 14 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 12 36 37 5 14 14 18 8 20 21 8 20 21 9 22 23 9 22 23 33 34 35 33 34 35 9 18 1 14 10 24 25 10 24 25 10 24 25 10 14 10 14 10 14 9 26 9 26 9 26 8 26 8 26 4 18 4 18 16 29 30 16 29 30 16 29 30 17 31 32 17 31 32 17 31 32 1 36 37 1 36 37 1 36 37 19 38 39 19 38 39 19 38 39 1 5 1 5 40 41 42 40 41 42 40 41 -179.7524 58.3999 -57.7452 -0.6659 176.7466 0.5044 0.0383 64.8687 -174.9024 -56.5856 -167.164 -46.9351 71.3817 -46.0047 76.2142 -166.982 -174.9229 -52.704 64.0999 -63.7635 175.7288 57.2629 64.5469 -55.9609 -174.4268 -179.914 -0.8803 177.0636 -0.5547 -47.337 73.6677 -169.3841 -166.6287 -45.624 71.3242 75.5644 -163.4309 -46.4827 11.5049 -167.2211 -112.8917 68.3822 132.6622 -46.0638 14.8142 -166.236 -106.3191 72.6307 137.2258 -43.8244 3.4327 -175.4776 -177.9493 3.1404 17.0616 -161.8007 -161.6269 19.5108 179.5971 58.0271 -58.6424 -58.488 179.942 63.2725 57.8136 -63.7564 179.5741 -179.4348 58.5526 -57.5198 58.5517 -63.4609 -179.5333 -57.5827 -179.5953 64.3323 -179.0184 -60.6365 62.5218 -57.8681 60.5138 -176.3278 59.6031 177.985 -58.8567 179.9408 -57.9473 57.8497 -57.9475 64.1644 179.9614 57.9462 -179.9419 -64.1449 -176.4516 1.0022 2.4503 179.904 -179.9451 -59.7675 59.8753 58.1448 178.3224 -62.0348 -58.0773 62.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 274.2998999999998 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0.73378 0.65924 0.89157 0.84318 0.92610 0.16216 0.07928 0.20788 1.17422 0.81419 0.72793 0.61713 0.92178 0.86476 0.91184 0.18280 0.06059 0.14420 1.17427 0.81387 0.75429 0.34039 0.85098 0.87603 0.90065 0.10058 -0.13549 -0.06907 1.17441 0.81400 0.75176 0.53008 0.79818 0.90513 0.89655 0.18443 0.14433 0.16070 1.17427 0.81421 0.72602 0.60327 0.86879 0.91615 0.88873 0.06286 0.17414 0.14105 1.17425 0.81422 0.72394 0.60658 0.86051 0.91585 0.90115 0.05270 0.15431 0.14685 1.17427 0.81422 0.72656 0.59761 0.87108 0.91021 0.89150 0.05206 0.17150 0.14431 1.17429 0.81370 0.77170 0.34275 0.88487 0.92243 0.81826 0.11443 -0.06903 0.21289 1.17425 0.81428 0.73661 0.67373 0.93267 0.87619 0.89289 0.20972 0.15876 0.16793 1.17426 0.81414 0.71935 0.77809 0.83932 0.95731 0.88365 0.10012 0.27349 0.16377 1.17426 0.81426 0.72606 0.58894 0.86754 0.91525 0.89237 0.05871 0.17676 0.15337 1.17431 0.81382 0.75774 0.53616 0.91413 0.85909 0.84627 0.21602 0.06687 0.17450 1.17422 0.81434 0.72665 0.67042 0.89426 0.91466 0.91461 0.16869 0.21110 0.20893 0.52031 0.25246 0.51994 0.28473 0.51618 0.28515 0.51741 0.22674 0.51326 0.25273 0.51510 0.27657 0.51973 0.23775 0.51852 0.28526 0.51810 0.28375 0.51590 0.26578 0.51676 0.26852 0.51873 0.28769 0.51838 0.28980 0.51806 0.29215 0.51682 0.25390 0.51668 0.24889 0.51254 0.20273 0.51505 0.22520 0.51945 0.28085 0.51932 0.28108 0.51575 0.26498 0.51545 0.27207 0.51554 0.27297 2.2299 2.7857 0.2542 3.5773 -132.7367 -129.9852 -129.2945 -4.6459 7.3500 -0.7307 -2.0646 0.6870 1.3776 -4.6459 7.3500 -0.7307 27.2713 87.1520 6.3536 -30.0951 28.0742 -32.5457 -21.7873 24.6322 6.7456 0.5168 -10165.7117 -3092.5107 -806.7409 -249.7804 213.6511 -157.4310 14.1173 40.3953 33.2527 -2139.1906 -1765.4434 -650.3463 23.1336 21.1338 -52.2145 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 0 0 0 274.2998999999998 AuxInfo=1/0/N:19,15,17,13,11,12,8,10,6,16,7,9,14,18,4,5,3,1,2/CRV:8.3,12.3,13.3,14.3,15.2,16.2/rA:42SSNN2N2CCCC3C3CCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s6;s7;s8s9;;s11;s11;s4s9;s3;s1s12;s13;s1s5s14;s17;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.296849 0.000000 5.831256 5.983118 0.000000 4.102564 1.783680 4.209024 0.000000 2.723968 1.802872 6.233288 2.630932 0.000000 5.588522 6.729972 1.477899 5.045208 6.610057 0.000000 4.930204 4.556766 1.476736 2.792017 4.908788 2.454818 0.000000 4.565579 6.457302 2.462779 4.937090 6.000831 1.540078 2.965774 0.000000 3.462314 3.976318 2.499271 2.424774 3.823576 2.844156 1.523677 2.525174 0.000000 3.249028 5.052556 2.817676 3.678805 4.499229 2.522032 2.517262 1.511178 1.367450 0.000000 4.230727 7.000231 10.058286 7.690793 5.250789 9.718451 9.103013 8.604728 7.668401 7.423344 0.000000 2.805782 6.208781 8.598660 6.596076 4.407947 8.199990 7.721945 7.068404 6.267109 5.926513 1.548754 0.000000 5.376333 8.510020 11.127007 9.099892 6.739709 10.629450 10.287905 9.448031 8.834333 8.416122 1.545747 2.575794 0.000000 2.927671 2.562483 3.824148 1.355557 2.410091 4.303674 2.536163 3.905624 1.476785 2.507337 6.854374 5.607839 8.169515 0.000000 7.186684 6.830852 1.473026 5.066563 7.344210 2.468049 2.441195 3.794669 3.807620 4.273263 11.394941 9.955123 12.487978 4.973736 0.000000 1.905657 4.676801 7.646066 5.169031 2.876568 7.475834 6.612384 6.468150 5.197631 5.137286 2.547434 1.535821 3.933457 4.308984 8.958538 0.000000 6.752907 9.468035 12.558946 10.256421 7.765198 12.118407 11.653008 10.953100 10.210948 9.872288 2.579700 3.960876 1.545963 9.433416 13.906868 5.127060 0.000000 1.814258 2.539469 5.160012 2.377284 1.342883 5.379678 3.954585 4.688189 2.672385 3.189376 5.400105 4.230068 6.759570 1.486262 6.382882 2.853510 7.979177 0.000000 7.948879 10.938092 13.670421 11.636740 9.205377 13.111221 12.856835 11.904394 11.403782 10.941860 3.958358 5.150740 2.574991 10.738074 15.033521 6.470691 1.543981 9.315162 0.000000 6.578418 7.783085 2.109204 6.069904 7.689909 1.105296 3.396590 2.183042 3.901815 3.466272 10.656561 9.121790 11.495686 5.372065 2.615040 8.478165 13.005719 6.450570 13.936831 0.000000 5.543707 6.789268 2.162839 5.185395 6.613715 1.121659 2.724732 2.186641 3.102422 2.905631 9.554530 8.056170 10.442047 4.430682 2.859834 7.371784 11.921142 5.407596 12.898775 1.794201 0.000000 5.155575 4.601788 2.165189 2.973706 5.014747 2.885907 1.123987 3.618373 2.155994 3.182623 9.193184 7.854266 10.387278 2.854899 2.682766 6.737246 11.724842 4.161690 12.937825 3.822533 2.712025 0.000000 5.441814 4.202054 2.113912 2.448783 4.911430 3.391363 1.104968 3.849543 2.150766 3.286893 9.524442 8.218272 10.793222 2.692492 2.718888 6.986629 12.099283 4.177854 13.367905 4.207831 3.777638 1.778040 0.000000 5.149774 6.945817 2.824298 5.428635 6.534070 2.177346 3.535062 1.109097 3.150917 2.149213 9.103445 7.583589 9.915920 4.471043 4.086839 7.011953 11.414036 5.258476 12.338768 2.428651 3.089760 4.380795 4.209387 0.000000 4.611217 7.138473 3.421380 5.734503 6.458532 2.187459 3.893909 1.108832 3.323905 2.154019 8.388730 6.840143 9.080689 4.583319 4.636889 6.465475 10.613965 5.116655 11.457153 2.603851 2.442752 4.359908 4.856777 1.777974 0.000000 2.499176 5.126481 3.902363 4.058696 4.223712 3.512724 3.521549 2.231596 2.145004 1.096459 6.520660 5.017053 7.460012 2.759594 5.364668 4.354839 8.923521 2.915713 9.965322 4.375168 3.831722 4.135176 4.186273 2.658053 2.495993 0.000000 4.548347 6.854397 10.280447 7.681532 5.192579 9.996329 9.229439 9.010067 7.873231 7.782626 1.109522 2.185655 2.180757 6.959096 11.547742 2.778179 2.813068 5.503619 4.250900 10.978137 9.738683 9.195933 9.632756 9.604247 8.824663 6.978688 0.000000 4.531443 6.868043 10.315273 7.698663 5.180650 10.093793 9.324460 8.941570 7.876184 7.689549 1.109555 2.184383 2.180172 6.960812 11.667616 2.771233 2.804733 5.490040 4.244486 11.041680 10.031420 9.499172 9.634277 9.347070 8.829607 6.766505 1.777365 0.000000 2.953534 6.649929 8.551507 6.879023 4.865893 8.091203 7.810697 6.820147 6.306597 5.773954 2.180808 1.108259 2.801055 5.802391 9.966144 2.178739 4.241373 4.518127 5.260902 8.942420 8.065457 8.082962 8.316461 7.199897 6.555241 4.759663 3.097356 2.535521 0.000000 2.971073 6.626502 8.501894 6.850509 4.869449 7.962578 7.688517 6.903933 6.294691 5.890539 2.182500 1.108097 2.808043 5.791321 9.817647 2.179599 4.252804 4.525470 5.273615 8.857760 7.691245 7.715249 8.306035 7.525782 6.543736 5.050753 2.535754 3.097599 1.780700 0.000000 5.470785 8.826815 11.059352 9.293516 7.057276 10.453784 10.270084 9.331674 8.860973 8.397308 2.182158 2.808396 1.109961 8.303827 12.385766 4.232533 2.180052 6.955337 2.801813 11.293476 10.169443 10.289832 10.867679 9.877684 8.865016 7.488874 2.533710 3.096561 3.132054 2.584118 0.000000 5.447152 8.832943 11.080679 9.300739 7.043560 10.534916 10.345627 9.253065 8.853569 8.299681 2.181290 2.799146 1.110032 8.296988 12.486723 4.221845 2.179638 6.937149 2.801265 11.342672 10.438123 10.552133 10.859933 9.615247 8.856708 7.279895 3.096373 2.537903 2.566357 3.127519 1.776727 0.000000 7.397380 7.021019 2.176640 5.322594 7.538959 2.820150 2.793194 4.276009 4.175564 4.712428 11.523587 10.104184 12.607951 5.255453 1.120310 9.121640 14.014358 6.612678 15.135185 3.016469 2.762252 2.562196 3.205351 4.785215 4.960487 5.802108 11.587489 11.875768 10.214842 9.869972 12.428105 12.686561 0.000000 7.569142 6.588973 2.117218 4.875578 7.350308 3.413892 2.660470 4.563466 4.113403 4.804641 11.756275 10.368851 12.933459 5.061104 1.104965 9.256748 14.307198 6.534770 15.500373 3.628437 3.855361 2.949323 2.467311 4.752768 5.508760 5.867904 11.882619 11.945353 10.404525 10.324211 12.905077 12.952683 1.797794 0.000000 7.921706 7.843560 2.118522 6.065830 8.285676 2.706474 3.394839 4.037064 4.613566 4.827799 12.139491 10.662118 13.164011 5.885272 1.104671 9.750927 14.617247 7.260560 15.686797 2.380042 3.233414 3.728585 3.687235 4.131525 4.794759 5.887901 12.355452 12.421534 10.588961 10.504072 13.043231 13.094370 1.801406 1.787982 0.000000 2.464230 4.435536 7.924447 5.128635 2.706190 7.904233 6.857812 6.858694 5.444041 5.462241 2.835562 2.207244 4.275108 4.421936 9.245859 1.101799 5.302707 2.969410 6.705018 8.904196 7.929382 7.095494 7.078693 7.273924 6.981740 4.665853 3.160858 2.605638 2.556559 3.114779 4.812675 4.463409 9.507369 9.437893 10.042681 0.000000 2.464306 4.393529 7.846911 5.075042 2.705313 7.746777 6.695523 6.917382 5.407599 5.561803 2.852577 2.209050 4.291731 4.388183 9.061560 1.101987 5.329166 2.963255 6.729704 8.793329 7.521581 6.650037 7.046244 7.573691 6.945684 4.940435 2.632297 3.175698 3.115026 2.549383 4.482545 4.817451 9.111015 9.326950 9.928662 1.788794 0.000000 6.958335 9.360685 12.741015 10.250701 7.726020 12.346509 11.755008 11.278100 10.368338 10.148291 2.806077 4.251430 2.178901 9.511566 14.036011 5.245913 1.109152 8.050848 2.181805 13.274872 12.073870 11.730355 12.187069 11.820703 10.966085 9.266266 2.582904 3.124776 4.778455 4.447372 2.533789 3.093674 14.071029 14.414356 14.800969 5.482290 5.215149 0.000000 6.938793 9.365713 12.758417 10.256353 7.712720 12.414078 11.819955 11.212077 10.360976 10.066648 2.804753 4.244436 2.178432 9.504642 14.123993 5.236447 1.109131 8.034238 2.181832 13.315555 12.299675 11.959853 12.179163 11.601387 10.958231 9.097288 3.135800 2.572376 4.427738 4.782362 3.093602 2.532623 14.298507 14.455886 14.844888 5.177930 5.504628 1.774872 0.000000 8.896785 11.651355 14.665119 12.459959 9.962958 14.146901 13.806287 12.950683 12.358599 11.948951 4.777193 6.091517 3.538337 11.624016 16.021244 7.323100 2.203669 10.176383 1.105460 14.990784 13.930297 13.871770 14.280193 13.384584 12.528591 10.976916 4.939937 4.930837 6.249851 6.264120 3.818310 3.817266 16.116494 16.457718 16.699164 7.482458 7.511439 2.529474 2.529089 0.000000 8.037100 11.224840 13.674143 11.831485 9.464855 13.076819 12.943507 11.792490 11.459192 10.894161 4.281319 5.305361 2.841578 10.874067 15.073774 6.686973 2.198304 9.482678 1.106445 13.853196 12.937564 13.110599 13.461337 12.140392 11.322967 9.872854 4.815099 4.468943 5.180955 5.490719 3.163954 2.614656 15.241873 15.557066 15.670126 6.861285 7.111265 3.108321 2.548157 1.787016 0.000000 8.054753 11.220992 13.658566 11.827066 9.476181 13.013126 12.884548 11.856514 11.466583 10.970885 4.282623 5.311629 2.842538 10.880749 14.991607 6.694955 2.198393 9.497393 1.106423 13.814719 12.722583 12.900960 13.469169 12.352271 11.331516 10.030506 4.472855 4.810466 5.486238 5.200469 2.616363 3.164971 15.028104 15.518948 15.629060 7.095618 6.888676 2.547802 3.108374 1.786966 1.785832 0.000000 0.5608160 0.0996172 0.0855751 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 69101 LenC2= 10872 LenP2D= 32675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.34D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 229 229 229 229 229 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1505.92827592970 -1505.53893133794 0.389344591762 -1506.02080653071 -0.481875192771 -1504.41954888219 1.601257648520 -1506.32691615291 -1.907367270717 -1506.35161232543 -0.024696172524 -1506.42315338685 -0.071541061416 -1506.42677324453 -0.003619857683 -1506.42838142949 -0.001608184963 -1506.42854140375 -0.000159974260 -1506.42857143285 -0.000030029093 -1506.42871132881 -0.000139895966 -1506.42871251796 -0.000001189148 -1506.42871236215 0.000000155814 -1506.42871312876 -0.000000766609 -1506.42871336958 -0.000000240828 -1506.42871338150 -0.000000011915 -1506.42871338181 -0.000000000308 -1506.42871338182 -0.000000000007 -1506.42871338184 -0.000000000026 -1506.42871338 20 1.502227851377e+03 -6.862877445678e+03 2.193997158896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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. 8.77291028e-01 1.09598018e+00 9.99903132e-02 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 16 16 7 7 7 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 1 1 1 1 1 1 1 1 1 -0.014861648 0.015204526 -0.030603666 -0.020748645 -0.095061227 0.049245564 -0.003490862 -0.002388997 -0.000117919 -0.023846260 0.017858846 0.003809757 0.024759179 -0.011083580 -0.007310044 -0.009355854 -0.005685637 -0.004538187 -0.011884640 0.000187233 0.002282058 0.000943439 0.000455938 -0.000717935 -0.007427235 0.025966191 0.005040562 -0.001127216 0.002081234 -0.003089955 0.000899595 0.002242465 -0.004202216 -0.002535777 -0.001083277 0.001899561 0.002435036 -0.000997566 0.002704566 -0.013004452 0.017354054 -0.008161575 -0.008127974 -0.000950338 0.006199555 0.017355123 -0.004482016 0.017082444 -0.002361306 -0.001535883 0.001267304 0.036921037 0.026343671 -0.024295749 0.002415608 0.001496195 -0.000387546 -0.002640757 0.005083275 0.003440032 0.013070480 0.003109987 -0.005616446 0.015882744 0.002542534 -0.000267038 -0.000295980 -0.003096364 0.005100337 -0.007464064 0.001252510 -0.000060338 -0.000016092 0.002248315 -0.008139858 -0.001457430 -0.005918202 -0.004896763 -0.001880361 0.002823015 0.007333191 0.001965601 -0.007183614 0.002540441 0.001039038 -0.002522594 -0.006236572 -0.002209987 0.006212927 -0.002601587 -0.002061513 0.007539547 -0.002722243 0.001647658 -0.002980866 -0.007310553 0.014009035 0.006205694 -0.001320000 0.000809242 -0.003450912 0.005467590 -0.003941677 0.004325579 -0.002023539 0.000621042 -0.005445426 0.000995279 -0.001373817 0.002826459 0.005521270 -0.002533186 0.002527653 0.007543630 0.000468574 -0.007737857 0.003199217 0.006822587 0.001056485 0.003097254 0.002775323 -0.002573475 -0.006493506 -0.000193608 0.007233496 -0.002656375 0.095061227 0.013159105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1506.47190461670 -1506.47192042719 -0.000015810495 -1506.47192040026 0.000000026932 -1506.47192043911 -0.000000038851 -1506.47192046303 -0.000000023917 -1506.47192046564 -0.000000002610 -1506.47192046585 -0.000000000209 -1506.47192046590 -0.000000000050 -1506.47192047 8 1.500629576578e+03 -6.743222845409e+03 2.135414663508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.150550 -88.105350 -14.037109 -14.036865 -13.987032 -9.982510 -9.969217 -9.930758 -9.923785 -9.919578 -9.918633 -9.910876 -9.908753 -9.906252 -9.902310 -9.898241 -9.892592 -9.892076 -9.882143 -7.749516 -7.706471 -5.773435 -5.767510 -5.759383 -5.729859 -5.724369 -5.715957 -0.916628 -0.843670 -0.818465 -0.755312 -0.739719 -0.720705 -0.703497 -0.684284 -0.663208 -0.630348 -0.625865 -0.589328 -0.574332 -0.555564 -0.543022 -0.526530 -0.517467 -0.499705 -0.461685 -0.453108 -0.436446 -0.418849 -0.418537 -0.408647 -0.407061 -0.387864 -0.386197 -0.380909 -0.378567 -0.365709 -0.364315 -0.354584 -0.353042 -0.346830 -0.343686 -0.334373 -0.323517 -0.321906 -0.316306 -0.302130 -0.301463 -0.293434 -0.288568 -0.285894 -0.284949 -0.279290 -0.278776 -0.267398 -0.265929 -0.241746 -0.216072 -0.199863 -0.159610 -0.095150 -0.058154 -0.041218 -0.011238 -0.003239 0.038926 0.046214 0.076864 0.082553 0.088352 0.095684 0.100694 0.108842 0.110245 0.116931 0.137013 0.137948 0.138862 0.144454 0.148771 0.150788 0.156778 0.160734 0.169436 0.170032 0.175127 0.176220 0.177990 0.179498 0.181940 0.187286 0.188659 0.193058 0.202744 0.206622 0.208701 0.220188 0.223905 0.232424 0.237115 0.238571 0.242175 0.250963 0.254741 0.257597 0.265060 0.271278 0.275692 0.283172 0.289321 0.294875 0.300458 0.310420 0.314113 0.318536 0.321861 0.332196 0.332931 0.335514 0.336700 0.356379 0.360268 0.368586 0.369982 0.373394 0.383397 0.392745 0.399281 0.405198 0.406395 0.430728 0.439735 0.439994 0.451309 0.457782 0.466006 0.472404 0.475899 0.480409 0.486494 0.488984 0.496051 0.513125 0.518717 0.532702 0.541448 0.548943 0.563593 0.569023 0.588931 0.603631 0.607308 0.631391 0.640343 0.642196 0.664485 0.690036 0.728202 0.747090 0.758130 0.786749 0.799876 0.842027 0.846080 0.857888 0.866740 0.890734 0.903395 0.912989 0.945849 0.957625 0.961152 0.968796 0.979890 0.991422 0.991699 1.003316 1.010140 1.040405 1.065688 1.073398 1.076166 1.081746 1.090789 1.101745 1.115383 1.134385 1.136021 1.146174 1.148127 1.159530 1.163466 1.180102 1.191020 1.207004 1.231789 1.239306 1.308745 1.319441 1.343336 1.365022 1.394473 1.466209 1.485791 1.555682 5.044910 5.101626 5.133042 5.136222 5.178528 5.334872 7.252766 7.484403 22.349829 22.488464 22.536394 22.559295 22.577919 22.591758 22.604341 22.621133 22.639569 22.656093 22.665439 22.674481 22.683995 22.744052 31.464715 31.512185 31.542687 191.471949 191.748185 121.096246 121.095971 22.046970 22.046482 22.049335 15.954022 15.953906 15.956863 15.954523 15.958528 15.956785 15.954977 15.957556 15.957788 15.956694 15.958223 15.958444 15.958786 15.957710 18.395199 18.392663 17.456332 17.462061 17.475207 17.452091 17.460560 17.472723 1.852780 1.708174 2.089196 1.740939 1.507144 1.610166 1.576880 1.617490 1.877010 1.643367 1.623139 1.640625 1.524976 1.576707 1.687710 1.373617 1.262614 1.751927 1.455686 1.242523 0.837328 1.246591 1.164556 1.258768 1.032812 1.285522 1.088201 1.188061 1.366303 1.458043 1.014508 1.211835 1.323427 1.321729 1.526524 1.308600 1.153265 1.114824 1.333222 1.435808 1.455952 1.127974 1.245105 1.528915 1.572135 1.031834 1.612390 1.591157 1.789885 2.027167 1.561699 1.783795 1.657539 1.970334 2.395611 1.722377 2.661036 2.111309 2.118672 2.163918 1.182589 0.937013 1.048812 1.082461 1.072069 1.320623 1.164009 1.230545 1.090986 1.258592 1.439332 1.174645 1.270161 1.168880 1.115737 1.207228 1.192420 1.192170 1.264849 0.925573 1.450602 1.095692 1.189537 1.523746 1.253041 1.433129 1.099980 1.190743 1.327602 1.652343 1.653486 1.786551 1.372004 1.688166 1.300453 1.246623 1.476220 1.559285 1.319782 1.498567 1.256400 1.302001 1.270645 1.513863 1.109017 1.337854 1.458056 1.435748 1.484963 1.590806 1.786916 1.833287 1.847990 2.105451 1.655314 2.272236 1.949497 1.612594 2.058736 1.707361 1.946459 1.570207 2.366750 2.148811 1.694646 2.293498 2.450695 2.432862 2.024899 2.130807 2.455651 2.558743 2.276397 2.508237 1.938947 2.148672 2.447154 2.362676 2.301230 2.489403 2.170663 2.209873 2.129414 1.987800 2.128507 2.411361 2.614929 2.392376 2.119798 2.569235 2.400922 2.208782 2.322144 2.381581 2.359452 3.048308 2.805312 2.797341 2.685202 2.895619 2.839870 2.840955 3.059877 3.134856 3.110233 3.013905 2.832420 2.666492 2.818152 3.066968 3.024146 2.642054 2.806399 2.539361 2.664393 2.579753 2.625585 2.658952 2.880710 2.706125 2.619687 2.820362 2.615356 2.783596 2.800799 2.691798 2.624397 2.704676 2.594645 2.618567 3.742429 3.233966 2.725742 3.031708 4.243149 3.039658 2.781784 3.821297 13.829284 13.879109 13.837976 13.851846 13.877292 13.867056 29.651977 29.799396 57.415740 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 40 H 1S 2S 41 H 1S 2S 42 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74107 1.22730 0.97853 1.00672 1.08518 0.86430 1.78905 1.80099 1.80458 0.21200 0.21063 0.21003 0.58330 0.73048 0.77662 0.33716 0.68260 0.77191 0.74123 1.22707 0.98067 1.00551 1.14381 0.81488 1.78570 1.80086 1.80380 0.21314 0.21014 0.20981 0.53351 0.73488 0.77072 0.23528 0.59849 0.69572 1.15937 0.83093 0.83030 0.73632 0.91391 1.00161 1.10286 0.07134 0.16584 0.27313 1.16019 0.82984 0.90293 0.97027 1.04030 0.85514 0.88715 0.34464 0.19947 0.26244 1.16018 0.82988 0.90009 0.95362 1.00066 0.90955 0.87508 0.30255 0.21167 0.25212 1.17434 0.81423 0.73162 0.62893 0.88778 0.83916 0.90035 0.13596 0.11241 0.16879 1.17429 0.81411 0.73016 0.66615 0.85841 0.91447 0.87722 0.11420 0.17415 0.13018 1.17426 0.81419 0.72555 0.64286 0.88847 0.88938 0.90218 0.07710 0.15290 0.16541 1.17437 0.81390 0.75417 0.38394 0.87721 0.83636 0.87737 -0.09183 0.04909 -0.03390 1.17443 0.81398 0.74922 0.58356 0.89636 0.82620 0.85848 0.16171 0.15645 0.11886 1.17431 0.81423 0.72447 0.62017 0.85084 0.89381 0.90618 0.04874 0.15637 0.17184 1.17428 0.81422 0.72116 0.62855 0.84919 0.90111 0.91082 0.04507 0.15179 0.15480 1.17432 0.81424 0.72506 0.61325 0.85799 0.89108 0.90082 0.04166 0.15781 0.17156 1.17445 0.81378 0.76962 0.41201 0.87408 0.85717 0.82328 -0.05151 0.03043 0.11556 1.17429 0.81432 0.73488 0.68389 0.82869 0.93682 0.91066 0.11866 0.21843 0.20025 1.17438 0.81411 0.72442 0.78271 0.77506 0.90761 0.94132 0.08463 0.19599 0.24889 1.17431 0.81428 0.72448 0.60806 0.85285 0.89309 0.90358 0.05373 0.16008 0.17059 1.17446 0.81386 0.75583 0.62742 0.89100 0.83429 0.82362 0.13159 0.07399 0.14668 1.17426 0.81436 0.72490 0.68487 0.88867 0.90525 0.90548 0.17671 0.20919 0.21037 0.51671 0.26544 0.51065 0.30025 0.50651 0.29860 0.51011 0.21544 0.50730 0.25876 0.50949 0.28452 0.51425 0.24734 0.51298 0.29272 0.51294 0.29362 0.51184 0.27694 0.51194 0.27549 0.51328 0.29758 0.51325 0.29831 0.50873 0.30333 0.51283 0.25958 0.51347 0.26060 0.50840 0.20834 0.50843 0.20908 0.51397 0.29009 0.51398 0.29012 0.51123 0.27137 0.51083 0.27898 0.51084 0.27896 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 40 41 42 S S N N N 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 H H H H H H H H H 0.187557 0.494791 -0.085616 -0.452365 -0.395392 -0.393558 -0.453342 -0.432291 0.359327 -0.339245 -0.360950 -0.351001 -0.347790 0.181123 -0.620894 -0.649119 -0.355046 -0.272739 -0.694066 0.217847 0.189101 0.194886 0.274457 0.233945 0.205988 0.238408 0.194308 0.193438 0.211228 0.212578 0.189136 0.188439 0.187943 0.227591 0.225930 0.283262 0.282490 0.195940 0.195901 0.217404 0.210193 0.210202 0.00000 7.00226849e-01 8.49676854e-01 -3.53107991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7798 2.1597 -0.8975 2.9389 -119.6759 -127.7960 -131.7514 -8.5670 -0.5927 0.1520 6.7319 -1.3883 -5.3436 -8.5670 -0.5927 0.1520 -77.0425 -76.9221 -149.2921 -51.8647 2.4762 -34.3426 -27.7267 -25.8163 -53.9604 5.3174 -13544.4637 -1858.4116 -1214.9409 595.1156 557.3591 772.6551 368.0889 599.4467 386.5270 -2529.8348 -2527.5360 -501.8027 155.0129 209.7780 262.0275 0 -1506.4719205 8.786E-9 1.086E-5 5.004976,-1.0321393,-3.9728366,-6.3693307,-0.4406316,0.1130341 C01 [X(C14H23N3S2)] 0.7002268 0.8496769 -0.353108 @ 0.000001682 -0.000001950 0.000000015 0.000006146 -0.000017937 -0.000017742 0.000024126 0.000004142 0.000006999 -0.000013825 0.000009553 -0.000006387 0.000001143 0.000032468 -0.000010210 -0.000015110 -0.000002538 0.000019252 0.000026855 0.000014267 -0.000031818 0.000019370 0.000005243 0.000021067 -0.000032834 -0.000014965 0.000021502 0.000026348 0.000003611 -0.000012346 -0.000002204 0.000000861 -0.000012458 0.000005194 0.000004401 -0.000009007 -0.000008905 -0.000000690 -0.000000732 0.000024577 0.000017655 0.000010409 -0.000014156 0.000004362 0.000006787 0.000016747 -0.000012050 0.000014148 0.000005774 -0.000003010 -0.000008236 -0.000017476 -0.000038197 -0.000010210 -0.000002414 -0.000000098 -0.000000866 -0.000000485 0.000005696 0.000009243 -0.000003179 -0.000004229 0.000006014 -0.000004128 -0.000011567 0.000009792 -0.000013022 -0.000006798 0.000009579 -0.000007719 0.000006423 -0.000004688 -0.000009969 -0.000000867 0.000002448 -0.000011562 0.000005417 0.000007625 -0.000001656 -0.000006360 0.000001821 0.000000330 0.000003736 -0.000006985 0.000001911 0.000001405 0.000000911 -0.000002238 -0.000001767 -0.000000091 0.000001383 -0.000000101 0.000000684 0.000001744 0.000003895 -0.000000886 0.000007325 -0.000004989 0.000000759 -0.000000414 0.000001291 0.000002673 -0.000000294 0.000002653 0.000009228 -0.000002434 -0.000001201 -0.000011727 -0.000003089 -0.000000328 0.000000407 -0.000001085 -0.000003350 -0.000002756 0.000000037 0.000003154 -0.000006355 -0.000001312 0.000000173 -0.000004577 -0.000000067 0.000002802 -0.000002151 -0.000001118 -0.000000219 -0.000001136 274.2998999999998 AuxInfo=1/0/N:19,15,17,13,11,12,8,10,6,16,7,9,14,18,4,5,3,1,2/CRV:8.3,12.3,13.3,14.3,15.2,16.2/rA:42SSNN2N2CCCC3C3CCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s6;s7;s8s9;;s11;s11;s4s9;s3;s1s12;s13;s1s5s14;s17;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000131460 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H23N3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2998999999998 0 1 AuxInfo=1/0/N:19,15,17,13,11,12,8,10,6,16,7,9,14,18,4,5,3,1,2/CRV:8.3,12.3,13.3,14.3,15.2,16.2/rA:42SSNN2N2CCCC3C3CCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s6;s7;s8s9;;s11;s11;s4s9;s3;s1s12;s13;s1s5s14;s17;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24914.inp" -scrdir="/scratch/" chk=000131460-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 000131460 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 32 32 14 14 14 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 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 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| 0.000331 0.000075 0.069862 0.026751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.401219e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.7066645519 252 572 252 80 80 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 42 42 42 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 0 0 0 274.2998999999998 AuxInfo=1/0/N:19,15,17,13,11,12,8,10,6,16,7,9,14,18,4,5,3,1,2/CRV:8.3,12.3,13.3,14.3,15.2,16.2/rA:42SSNN2N2CCCC3C3CCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s6;s7;s8s9;;s11;s11;s4s9;s3;s1s12;s13;s1s5s14;s17;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.296849 0.000000 5.831256 5.983119 0.000000 4.102564 1.783680 4.209025 0.000000 2.723968 1.802872 6.233288 2.630932 0.000000 5.588522 6.729973 1.477900 5.045208 6.610057 0.000000 4.930204 4.556766 1.476736 2.792017 4.908788 2.454819 0.000000 4.565579 6.457302 2.462780 4.937090 6.000831 1.540078 2.965775 0.000000 3.462314 3.976319 2.499271 2.424774 3.823576 2.844156 1.523678 2.525174 0.000000 3.249028 5.052556 2.817677 3.678804 4.499229 2.522033 2.517262 1.511179 1.367449 0.000000 4.230727 7.000231 10.058286 7.690792 5.250788 9.718451 9.103013 8.604728 7.668401 7.423343 0.000000 2.805782 6.208781 8.598661 6.596076 4.407947 8.199990 7.721946 7.068404 6.267109 5.926513 1.548754 0.000000 5.376333 8.510020 11.127008 9.099892 6.739708 10.629450 10.287905 9.448030 8.834333 8.416121 1.545747 2.575793 0.000000 2.927671 2.562483 3.824149 1.355556 2.410091 4.303674 2.536164 3.905625 1.476786 2.507337 6.854373 5.607839 8.169514 0.000000 7.186685 6.830852 1.473026 5.066564 7.344210 2.468050 2.441196 3.794669 3.807620 4.273264 11.394941 9.955123 12.487978 4.973737 0.000000 1.905656 4.676801 7.646066 5.169030 2.876568 7.475834 6.612384 6.468150 5.197630 5.137285 2.547434 1.535822 3.933457 4.308984 8.958538 0.000000 6.752908 9.468036 12.558947 10.256421 7.765198 12.118407 11.653008 10.953100 10.210948 9.872288 2.579700 3.960876 1.545963 9.433417 13.906869 5.127061 0.000000 1.814258 2.539469 5.160013 2.377284 1.342883 5.379679 3.954585 4.688190 2.672386 3.189376 5.400104 4.230068 6.759569 1.486262 6.382883 2.853510 7.979177 0.000000 7.948879 10.938092 13.670422 11.636740 9.205377 13.111221 12.856836 11.904394 11.403782 10.941859 3.958358 5.150739 2.574991 10.738074 15.033521 6.470692 1.543980 9.315162 0.000000 6.578418 7.783085 2.109203 6.069904 7.689909 1.105296 3.396590 2.183042 3.901816 3.466273 10.656561 9.121790 11.495686 5.372065 2.615039 8.478165 13.005719 6.450571 13.936832 0.000000 5.543706 6.789268 2.162838 5.185395 6.613715 1.121659 2.724732 2.186641 3.102421 2.905632 9.554529 8.056171 10.442047 4.430682 2.859833 7.371783 11.921142 5.407596 12.898775 1.794201 0.000000 5.155575 4.601787 2.165189 2.973706 5.014747 2.885907 1.123986 3.618373 2.155993 3.182622 9.193183 7.854267 10.387278 2.854899 2.682766 6.737246 11.724842 4.161691 12.937824 3.822533 2.712024 0.000000 5.441814 4.202054 2.113912 2.448783 4.911430 3.391362 1.104968 3.849543 2.150766 3.286892 9.524442 8.218272 10.793222 2.692493 2.718889 6.986628 12.099283 4.177854 13.367905 4.207831 3.777637 1.778039 0.000000 5.149773 6.945817 2.824299 5.428636 6.534070 2.177346 3.535063 1.109097 3.150917 2.149213 9.103444 7.583589 9.915920 4.471043 4.086840 7.011952 11.414036 5.258477 12.338767 2.428651 3.089760 4.380795 4.209387 0.000000 4.611216 7.138473 3.421381 5.734503 6.458532 2.187459 3.893910 1.108832 3.323905 2.154019 8.388729 6.840143 9.080688 4.583319 4.636889 6.465474 10.613965 5.116655 11.457152 2.603852 2.442753 4.359908 4.856777 1.777974 0.000000 2.499175 5.126481 3.902363 4.058696 4.223711 3.512725 3.521549 2.231596 2.145004 1.096459 6.520660 5.017053 7.460011 2.759594 5.364669 4.354838 8.923521 2.915713 9.965322 4.375169 3.831723 4.135176 4.186273 2.658053 2.495994 0.000000 4.548348 6.854397 10.280448 7.681532 5.192579 9.996330 9.229440 9.010067 7.873231 7.782626 1.109522 2.185655 2.180756 6.959097 11.547743 2.778179 2.813068 5.503619 4.250899 10.978137 9.738683 9.195934 9.632756 9.604247 8.824663 6.978688 0.000000 4.531443 6.868044 10.315274 7.698663 5.180650 10.093793 9.324461 8.941570 7.876185 7.689549 1.109555 2.184383 2.180172 6.960812 11.667617 2.771234 2.804733 5.490040 4.244485 11.041681 10.031421 9.499172 9.634278 9.347070 8.829607 6.766505 1.777365 0.000000 2.953534 6.649929 8.551508 6.879024 4.865893 8.091204 7.810698 6.820147 6.306597 5.773954 2.180808 1.108259 2.801055 5.802391 9.966145 2.178740 4.241373 4.518127 5.260901 8.942420 8.065458 8.082962 8.316461 7.199897 6.555240 4.759663 3.097356 2.535521 0.000000 2.971072 6.626501 8.501894 6.850508 4.869448 7.962579 7.688518 6.903933 6.294691 5.890539 2.182499 1.108097 2.808043 5.791321 9.817647 2.179598 4.252805 4.525470 5.273615 8.857760 7.691245 7.715249 8.306035 7.525782 6.543736 5.050753 2.535754 3.097599 1.780701 0.000000 5.470785 8.826815 11.059353 9.293515 7.057275 10.453784 10.270085 9.331674 8.860974 8.397308 2.182158 2.808395 1.109960 8.303827 12.385767 4.232534 2.180052 6.955337 2.801812 11.293477 10.169443 10.289832 10.867679 9.877684 8.865016 7.488874 2.533710 3.096561 3.132054 2.584118 0.000000 5.447152 8.832943 11.080679 9.300739 7.043559 10.534916 10.345627 9.253064 8.853569 8.299680 2.181289 2.799145 1.110032 8.296988 12.486723 4.221845 2.179638 6.937149 2.801265 11.342672 10.438123 10.552132 10.859932 9.615246 8.856707 7.279894 3.096373 2.537902 2.566356 3.127519 1.776727 0.000000 7.397380 7.021019 2.176640 5.322594 7.538959 2.820150 2.793194 4.276009 4.175564 4.712428 11.523587 10.104185 12.607951 5.255453 1.120309 9.121640 14.014359 6.612679 15.135185 3.016469 2.762252 2.562196 3.205351 4.785215 4.960488 5.802108 11.587490 11.875769 10.214842 9.869972 12.428105 12.686561 0.000000 7.569141 6.588972 2.117218 4.875578 7.350307 3.413892 2.660470 4.563466 4.113402 4.804641 11.756274 10.368851 12.933458 5.061104 1.104965 9.256747 14.307198 6.534770 15.500373 3.628437 3.855360 2.949322 2.467310 4.752768 5.508760 5.867903 11.882620 11.945353 10.404525 10.324210 12.905076 12.952682 1.797793 0.000000 7.921706 7.843560 2.118521 6.065829 8.285676 2.706474 3.394838 4.037064 4.613565 4.827799 12.139491 10.662118 13.164010 5.885271 1.104670 9.750926 14.617247 7.260560 15.686797 2.380042 3.233413 3.728584 3.687234 4.131525 4.794760 5.887901 12.355452 12.421534 10.588961 10.504072 13.043231 13.094370 1.801406 1.787982 0.000000 2.464231 4.435537 7.924448 5.128635 2.706191 7.904233 6.857812 6.858694 5.444042 5.462241 2.835562 2.207244 4.275108 4.421936 9.245860 1.101799 5.302707 2.969410 6.705018 8.904196 7.929382 7.095494 7.078693 7.273924 6.981739 4.665852 3.160859 2.605638 2.556559 3.114779 4.812674 4.463408 9.507369 9.437893 10.042681 0.000000 2.464306 4.393530 7.846911 5.075042 2.705312 7.746777 6.695523 6.917382 5.407599 5.561803 2.852576 2.209050 4.291731 4.388182 9.061560 1.101986 5.329167 2.963255 6.729704 8.793329 7.521581 6.650037 7.046244 7.573691 6.945683 4.940434 2.632297 3.175697 3.115027 2.549383 4.482545 4.817451 9.111015 9.326950 9.928662 1.788793 0.000000 6.958336 9.360685 12.741016 10.250702 7.726020 12.346510 11.755009 11.278101 10.368339 10.148291 2.806078 4.251430 2.178901 9.511566 14.036011 5.245914 1.109153 8.050848 2.181804 13.274872 12.073870 11.730355 12.187070 11.820703 10.966084 9.266265 2.582904 3.124776 4.778455 4.447372 2.533789 3.093674 14.071029 14.414356 14.800969 5.482290 5.215150 0.000000 6.938792 9.365713 12.758417 10.256353 7.712720 12.414078 11.819955 11.212077 10.360976 10.066647 2.804753 4.244435 2.178432 9.504641 14.123993 5.236447 1.109130 8.034238 2.181831 13.315555 12.299675 11.959853 12.179163 11.601387 10.958230 9.097288 3.135799 2.572375 4.427738 4.782361 3.093601 2.532623 14.298507 14.455885 14.844887 5.177930 5.504628 1.774871 0.000000 8.896785 11.651356 14.665119 12.459959 9.962958 14.146901 13.806287 12.950683 12.358599 11.948951 4.777193 6.091517 3.538337 11.624016 16.021244 7.323100 2.203668 10.176382 1.105460 14.990784 13.930297 13.871770 14.280193 13.384584 12.528591 10.976915 4.939936 4.930837 6.249851 6.264120 3.818309 3.817266 16.116494 16.457718 16.699163 7.482458 7.511439 2.529473 2.529089 0.000000 8.037100 11.224841 13.674143 11.831485 9.464855 13.076819 12.943508 11.792490 11.459192 10.894161 4.281320 5.305361 2.841578 10.874067 15.073774 6.686974 2.198304 9.482678 1.106446 13.853196 12.937564 13.110599 13.461337 12.140392 11.322966 9.872853 4.815099 4.468943 5.180954 5.490719 3.163954 2.614657 15.241874 15.557066 15.670126 6.861285 7.111265 3.108320 2.548157 1.787016 0.000000 8.054753 11.220993 13.658567 11.827066 9.476181 13.013126 12.884548 11.856514 11.466583 10.970885 4.282623 5.311629 2.842538 10.880749 14.991608 6.694955 2.198393 9.497393 1.106424 13.814719 12.722584 12.900960 13.469169 12.352271 11.331515 10.030506 4.472855 4.810466 5.486238 5.200469 2.616363 3.164972 15.028104 15.518948 15.629060 7.095618 6.888676 2.547802 3.108374 1.786966 1.785832 0.000000 C14H23N3S2 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 0 0 0 274.2998999999998 AuxInfo=1/0/N:19,15,17,13,11,12,8,10,6,16,7,9,14,18,4,5,3,1,2/CRV:8.3,12.3,13.3,14.3,15.2,16.2/rA:42SSNN2N2CCCC3C3CCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s6;s7;s8s9;;s11;s11;s4s9;s3;s1s12;s13;s1s5s14;s17;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5608159 0.0996172 0.0855751 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= 14196 NPrTT= 69101 LenC2= 10872 LenP2D= 32675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.34D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 228 228 229 229 229 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1505.99334607822 -1505.56399510674 0.429350971481 -1506.03922376557 -0.475228658834 -1504.64677143862 1.392452326952 -1506.30924643095 -1.662474992328 -1506.38122254271 -0.071976111765 -1506.46686855567 -0.085646012962 -1506.46907191140 -0.002203355722 -1506.47083710627 -0.001765194873 -1506.47154406515 -0.000706958883 -1506.47158197609 -0.000037910936 -1506.47158421604 -0.000002239956 -1506.47190786285 -0.000323646807 -1506.47190889236 -0.000001029507 -1506.47190835969 0.000000532666 -1506.47190908753 -0.000000727836 -1506.47190915676 -0.000000069237 -1506.47190916257 -0.000000005804 -1506.47190916301 -0.000000000438 -1506.47190916309 -0.000000000086 -1506.47190916314 -0.000000000048 -1506.47190916 21 1.500629409308e+03 -6.743222305261e+03 2.135414322237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212590 IEndB= 212590 NGot= 402653184 MDV= 402520991 LenX= 402520991 LenY= 402457046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652508 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= 640000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 7.17D+02 1.98D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 3.45D+02 4.26D+00. 126 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 2.39D+00 2.15D-01. 126 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.55D-03 1.08D-02. 66 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 4.89D-07 7.40D-05. 8 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 7.98D-11 5.64D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 7.57D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.82D-14 Solved reduced A of dimension 580 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.884 -1.436 241.787 3.268 7.418 128.310 404.291 17.860 559.455 5.433 31.862 223.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3540.200S 2017-07-16T12:39:25.000+02:00 -88.15054 -88.10535 -14.03711 -14.03687 -13.98704 -9.98251 -9.96922 -9.93076 -9.92380 -9.91959 -9.91863 -9.91089 -9.90875 -9.90626 -9.90232 -9.89824 -9.89259 -9.89208 -9.88214 -7.74951 -7.70647 -5.77343 -5.76751 -5.75938 -5.72986 -5.72437 -5.71596 -0.91663 -0.84368 -0.81847 -0.75531 -0.73972 -0.72071 -0.70350 -0.68429 -0.66321 -0.63035 -0.62587 -0.58933 -0.57433 -0.55557 -0.54302 -0.52653 -0.51747 -0.49971 -0.46169 -0.45312 -0.43645 -0.41885 -0.41854 -0.40865 -0.40706 -0.38786 -0.38620 -0.38091 -0.37857 -0.36571 -0.36432 -0.35458 -0.35304 -0.34683 -0.34369 -0.33438 -0.32352 -0.32191 -0.31631 -0.30213 -0.30147 -0.29344 -0.28857 -0.28590 -0.28495 -0.27929 -0.27878 -0.26740 -0.26593 -0.24175 -0.21607 -0.19987 -0.15961 -0.09515 -0.05816 -0.04122 -0.01124 -0.00325 0.03892 0.04622 0.07686 0.08255 0.08835 0.09567 0.10069 0.10884 0.11024 0.11693 0.13701 0.13795 0.13886 0.14446 0.14877 0.15078 0.15677 0.16073 0.16942 0.17003 0.17512 0.17622 0.17799 0.17950 0.18192 0.18730 0.18866 0.19305 0.20274 0.20662 0.20870 0.22019 0.22390 0.23242 0.23713 0.23857 0.24217 0.25096 0.25474 0.25758 0.26506 0.27126 0.27569 0.28320 0.28932 0.29487 0.30044 0.31042 0.31410 0.31852 0.32183 0.33217 0.33293 0.33550 0.33668 0.35639 0.36025 0.36858 0.36998 0.37332 0.38339 0.39276 0.39926 0.40518 0.40639 0.43073 0.43971 0.43999 0.45132 0.45777 0.46602 0.47239 0.47592 0.48041 0.48649 0.48898 0.49605 0.51311 0.51872 0.53269 0.54145 0.54896 0.56358 0.56901 0.58892 0.60363 0.60728 0.63136 0.64035 0.64218 0.66448 0.69005 0.72820 0.74705 0.75814 0.78675 0.79990 0.84203 0.84609 0.85785 0.86674 0.89073 0.90337 0.91299 0.94583 0.95763 0.96115 0.96877 0.97988 0.99142 0.99170 1.00333 1.01015 1.04039 1.06568 1.07340 1.07617 1.08174 1.09078 1.10173 1.11531 1.13437 1.13601 1.14616 1.14813 1.15951 1.16347 1.18009 1.19101 1.20699 1.23179 1.23930 1.30877 1.31944 1.34334 1.36504 1.39445 1.46619 1.48580 1.55570 5.04493 5.10166 5.13304 5.13628 5.17853 5.33486 7.25280 7.48439 22.34983 22.48846 22.53639 22.55929 22.57791 22.59175 22.60434 22.62113 22.63957 22.65609 22.66544 22.67448 22.68399 22.74404 31.46471 31.51218 31.54268 191.47196 191.74818 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 40 41 42 S S N N N 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 H H H H H H H H H 0.187604 0.494796 -0.085662 -0.452379 -0.395383 -0.393568 -0.453315 -0.432376 0.359231 -0.339167 -0.360905 -0.351001 -0.347754 0.181138 -0.620822 -0.649070 -0.355053 -0.272863 -0.694023 0.217858 0.189122 0.194912 0.274498 0.233998 0.206005 0.238391 0.194289 0.193422 0.211215 0.212575 0.189121 0.188420 0.187914 0.227575 0.225914 0.283244 0.282497 0.195933 0.195893 0.217397 0.210187 0.210192 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 S S N N N C C C C C C C C C C C C C C 0.187604 0.494796 -0.085662 -0.452379 -0.395383 0.013412 0.016095 0.007627 0.359231 -0.100776 0.026806 0.072789 0.029787 0.181138 0.020582 -0.083328 0.036773 -0.272863 -0.056247 0.00000 -6.09689445e-01 -9.30193441e-01 3.16901965e-01 2.82883643e+02 -1.43576004e+00 2.41787446e+02 3.26832956e+00 7.41831259e+00 1.28310132e+02 -31.6034 -4.4650 -0.0013 0.0007 0.0018 1.8776 9.0905 16.8616 25.7102 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.8928 16.7099 25.5850 33.0425 59.1036 69.9507 87.7790 92.1177 118.4867 122.7001 130.7122 145.9211 157.0697 174.7817 206.0047 217.2034 232.4379 235.1486 267.0582 284.6018 305.6990 327.9367 355.0777 381.6533 424.7697 433.7470 444.1485 454.5670 475.8633 510.0897 545.5382 618.0515 658.1640 693.4272 702.3579 716.5476 723.0717 738.9339 765.7176 779.9268 785.8121 868.2074 869.3849 890.6289 908.6156 938.9878 950.6196 971.9012 989.9230 1005.4419 1030.9775 1040.8371 1049.0793 1064.0874 1072.2343 1077.9456 1082.3550 1094.4213 1115.1495 1116.4591 1143.9711 1189.4128 1191.5743 1197.9772 1223.6291 1235.3638 1253.2167 1258.7028 1265.6700 1274.7958 1286.6419 1286.8086 1294.8435 1312.4545 1318.2318 1331.9973 1341.4714 1346.3869 1352.4814 1369.2633 1387.7510 1390.7305 1417.9278 1432.2255 1439.7605 1440.5029 1455.3358 1462.8056 1463.5011 1463.7150 1472.1348 1477.0545 1478.7023 1480.7577 1482.3378 1487.3253 1656.0815 2812.3781 2837.2518 2856.5374 2955.2011 2961.0748 2968.9999 2969.4791 2972.9665 2979.0665 2992.4275 3008.9254 3016.4892 3018.7442 3027.7476 3029.9539 3036.3458 3038.1816 3045.7640 3069.5166 3072.2010 3077.6529 3115.5688 3128.1432 1.6398 4.1403 4.8986 4.1317 3.8808 3.0012 2.3943 3.0480 5.0225 2.3746 2.0714 3.7731 3.5037 3.3731 3.3009 3.6328 1.2666 1.1144 4.0810 3.3942 5.6476 2.2618 3.1144 4.1904 4.5638 3.4283 5.2160 5.1527 7.0167 5.3333 3.3136 11.3471 9.0282 6.6434 4.8823 11.3813 1.0658 1.0931 2.2289 1.1619 4.9257 1.4715 1.2211 1.8953 3.8982 2.4408 2.6715 1.1843 1.9080 3.8999 3.5774 2.1322 2.0440 2.7865 1.1229 2.2894 2.1473 2.4384 1.4889 2.0878 2.0213 1.6801 1.2717 1.5667 1.2543 1.3414 1.7278 2.9987 1.4958 1.1668 1.4889 1.0626 1.1020 1.4575 2.3599 1.8431 1.6305 1.4750 1.6305 1.4705 2.4196 1.2152 8.6493 1.1813 1.0937 1.0892 1.0918 1.0662 1.0600 1.0767 1.0742 1.1048 1.0425 1.0790 1.0565 1.0877 6.7863 1.0714 1.0687 1.0593 1.0588 1.0589 1.0586 1.0600 1.0369 1.0588 1.0981 1.1014 1.0984 1.0721 1.1039 1.0842 1.0895 1.0572 1.1048 1.1008 1.0993 1.1010 1.1086 1.0912 0.0008 0.0007 0.0019 0.0027 0.0080 0.0087 0.0109 0.0152 0.0415 0.0211 0.0209 0.0473 0.0509 0.0607 0.0825 0.1010 0.0403 0.0363 0.1715 0.1620 0.3110 0.1433 0.2313 0.3596 0.4852 0.3800 0.6062 0.6273 0.9362 0.8176 0.5810 2.5538 2.3042 1.8821 1.4190 3.4430 0.3283 0.3516 0.7700 0.4164 1.7921 0.6535 0.5438 0.8858 1.8962 1.2679 1.4224 0.6591 1.1016 2.3228 2.2404 1.3610 1.3254 1.8589 0.7606 1.5674 1.4821 1.7208 1.0909 1.5333 1.5585 1.4004 1.0639 1.3248 1.1065 1.2062 1.5988 2.7992 1.4118 1.1172 1.4522 1.0367 1.0886 1.4792 2.4162 1.9266 1.7287 1.5753 1.7572 1.6244 2.7455 1.3847 10.2456 1.4277 1.3357 1.3316 1.3625 1.3442 1.3376 1.3592 1.3716 1.4201 1.3431 1.3939 1.3677 1.4177 10.9660 4.9927 5.0686 5.0929 5.4478 5.4703 5.4979 5.5071 5.3994 5.5362 5.7934 5.8749 5.8888 5.7563 5.9624 5.8646 5.9180 5.7497 6.0383 6.1107 6.1131 6.1443 6.3403 6.2912 0.1656 0.1165 0.1666 0.0205 0.5763 0.4146 0.5258 0.8984 1.2102 0.2350 0.7969 0.1109 0.3774 0.9678 4.1258 1.3869 1.2004 0.0009 1.0107 2.7744 0.4304 5.7356 1.4398 0.6806 4.5595 0.2560 7.3665 0.6770 0.6458 6.8023 2.0127 0.1875 0.1465 11.9827 8.3622 42.1178 13.2756 0.7721 3.4179 3.5691 21.4430 16.1417 1.2181 2.6997 14.5229 3.6939 5.1965 0.7965 3.8781 0.0171 11.6387 7.7558 39.2325 3.7931 0.2962 1.3879 17.1484 22.6661 18.3429 12.5272 24.3961 0.3849 20.2512 2.3686 0.6928 0.0533 11.0934 15.9905 12.8166 0.1107 6.4604 0.2790 0.3325 24.5184 8.9780 14.0804 0.9107 3.5913 0.9330 6.4037 8.3828 11.1078 28.2239 2.1071 19.0532 8.6412 16.4079 1.3638 13.1773 0.1638 1.5887 10.2474 12.5938 3.2842 9.9609 21.1812 29.6608 53.8183 61.5070 218.9326 2.1562 2.7281 67.4829 27.2687 35.9528 55.8551 0.0085 0.0232 29.6197 49.8173 9.5193 11.7793 48.3220 9.0741 76.7008 92.5606 53.1689 30.9898 17.3532 14.5971 16 16 7 7 7 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 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.11 0.00 -0.01 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.07 0.00 0.01 0.11 0.00 0.00 0.00 -0.01 0.02 -0.12 0.00 0.01 0.03 0.00 0.02 0.02 0.00 0.02 -0.02 0.00 0.00 -0.03 0.00 -0.02 0.03 0.00 0.00 0.03 0.00 -0.01 0.01 0.02 -0.17 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