Gaussian 09 GINC-KIMIK2100 CBGUSER 000005735 EM64L-G09RevD.01 14-Apr-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 371.67329999999976 0 1 AuxInfo=1/0/N:17,25,22,24,23,13,14,11,12,26,27,21,19,18,20,15,16,1,9,8,10,6,5,7,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.2,20.2,21.2,25.1,26.1/rA:44ClOO1O1NNNN2N2N2CCCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s6s11;s6s12;s2s7;s2s3s5;s6;s8s15;s9s18;s4s7s19;s7s10;s21;s8;s9s23;s22;s10;s1s25s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18435.inp" -scrdir="/scratch/" chk=000005735.chk nprocshared=8 mem=21GB #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 000005735 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 35 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 R45 R46 R47 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 17 18 19 21 22 22 23 23 24 25 25 26 26 27 15 16 16 20 11 12 16 13 14 17 15 20 21 18 23 19 24 21 26 13 28 29 14 30 31 32 33 34 35 18 36 37 38 39 19 20 22 25 40 24 41 42 27 43 27 44 1.7148 1.4323 1.3698 1.2298 1.2176 1.4644 1.4605 1.397 1.4708 1.4707 1.4622 1.471 1.4091 1.3909 1.3373 1.3549 1.3343 1.3517 1.3562 1.3519 1.5293 1.0939 1.0968 1.5283 1.0969 1.0949 1.0966 1.0984 1.0983 1.0965 1.4948 1.0966 1.0957 1.0956 1.096 1.3719 1.4562 1.3897 1.3905 1.0835 1.3918 1.0837 1.0836 1.3906 1.0868 1.3857 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 15 11 11 12 13 13 14 15 15 20 18 19 21 5 5 5 13 13 28 5 5 5 14 14 30 6 6 6 11 11 32 6 6 6 12 12 34 2 2 2 7 7 18 2 2 3 6 6 6 37 37 38 8 8 15 9 9 18 4 4 7 7 7 10 21 21 25 8 8 24 9 9 23 22 22 27 10 10 27 1 1 25 2 5 5 5 6 6 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 12 16 16 14 17 17 20 21 21 23 24 26 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 7 18 36 18 36 36 3 5 5 37 38 39 38 39 39 15 19 19 18 20 20 7 19 19 10 22 22 25 40 40 24 41 41 23 42 42 27 43 43 27 44 44 25 26 26 116.1515 115.0912 124.0848 120.5354 110.4883 110.5519 110.548 111.3284 124.3383 124.3333 114.1063 112.9662 116.6973 111.0836 111.1465 107.0527 109.4672 110.5743 107.4329 111.2049 107.1338 110.5631 110.5329 109.9293 107.3718 110.9528 110.0275 110.4954 108.3744 109.4023 107.4987 110.7804 110.5357 110.0392 109.4836 108.3976 107.5212 110.5718 109.6927 112.2394 102.3656 110.0489 111.4984 123.0693 112.645 124.2856 110.5271 110.5309 112.2575 106.631 108.3446 108.3514 127.421 122.2241 110.3501 125.2413 125.2422 109.502 129.7556 123.9197 106.3161 118.8169 117.7863 123.3968 118.2228 124.0453 117.7294 122.8351 115.758 121.4068 122.6266 115.9194 121.4539 119.7389 119.4169 120.8441 124.0391 114.4949 121.4659 121.0259 121.0689 117.9051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 16 16 16 15 15 12 12 12 16 16 16 11 11 11 16 16 16 11 11 12 12 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 20 20 20 21 21 21 15 15 21 21 15 15 20 20 23 23 18 18 24 24 19 19 26 26 21 21 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 2 2 7 7 36 36 8 8 15 15 9 9 18 18 7 7 10 10 21 21 40 40 8 8 41 41 22 22 43 43 10 10 44 44 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 15 15 15 16 16 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 20 20 20 20 21 21 21 21 18 18 23 23 19 19 24 24 21 21 26 26 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 25 25 25 25 24 24 24 24 27 27 27 27 27 27 27 27 7 18 36 3 5 13 28 29 13 28 29 14 30 31 14 30 31 2 3 2 3 11 32 33 11 32 33 12 34 35 12 34 35 37 38 39 37 38 39 2 18 36 2 18 36 4 19 4 19 10 22 10 22 15 19 24 41 18 20 23 42 7 22 27 44 6 32 33 6 32 33 6 32 33 6 34 35 6 34 35 6 34 35 8 19 8 19 8 19 9 20 9 20 4 7 4 7 25 40 25 40 27 43 27 43 9 42 9 42 1 26 1 26 1 25 1 25 172.1565 59.9917 -64.5406 30.0091 -150.1056 -49.9504 -172.0974 70.8611 136.2107 14.0638 -102.9777 50.2118 -70.6718 172.6263 -135.7117 103.4047 -13.2972 0.1103 179.994 -173.4102 6.4735 -58.7544 -178.6784 62.7721 178.5448 58.6209 -59.9286 58.8685 -62.6719 178.7187 -178.4285 60.0311 -58.5783 -59.7555 -177.5667 61.3332 177.5787 59.7674 -61.3327 -113.0587 3.7336 122.3791 66.9406 -176.2671 -57.6216 178.2551 -2.8019 -1.7441 177.1988 -179.9501 0.0042 0.0491 -179.9967 179.2122 0.0869 -0.0347 -179.9579 0.2543 178.7251 -0.1936 179.8895 179.9534 0.0019 0.0069 -179.9846 53.2875 174.1922 -68.8778 176.405 -62.6904 54.2397 -65.4255 55.4792 172.4093 -53.7131 68.4441 -174.541 65.1519 -172.6909 -55.676 -176.4931 -54.3359 62.679 -65.1393 114.0715 177.4388 -3.3504 59.8218 -120.9674 -0.2165 -178.8915 -179.4756 1.8494 0.8995 -178.1212 179.5745 0.5538 -179.9532 0.6451 -0.0012 -179.4029 -0.0079 -179.8868 179.432 -0.4468 0.0979 -179.9898 -179.9833 -0.0709 179.9503 0.0158 -0.1726 179.8929 -179.9502 -0.0158 0.0407 179.9751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 264 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 44 44 44 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= 20100 NPrTT= 102995 LenC2= 16545 LenP2D= 51112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.30D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00319 0.00652 0.00696 0.00870 0.00979 0.01306 0.01339 0.01401 0.01601 0.01664 0.01775 0.02097 0.02106 0.02201 0.02210 0.02221 0.02230 0.02247 0.02251 0.02262 0.02271 0.02302 0.02377 0.02424 0.02511 0.02898 0.03127 0.03596 0.04219 0.04620 0.04813 0.05492 0.05728 0.05836 0.06071 0.06192 0.06277 0.07083 0.07525 0.07674 0.07900 0.07928 0.08825 0.08958 0.09000 0.09084 0.09142 0.09932 0.12669 0.14711 0.14984 0.15615 0.15971 0.15999 0.16000 0.16002 0.16006 0.16020 0.16056 0.16417 0.17933 0.21250 0.21735 0.22296 0.22426 0.22852 0.24002 0.24553 0.24693 0.24894 0.24997 0.25089 0.25226 0.25468 0.25678 0.28080 0.28136 0.28289 0.29492 0.32240 0.32900 0.32995 0.33748 0.33873 0.33949 0.34023 0.34033 0.34056 0.34075 0.34097 0.34142 0.34172 0.34250 0.34278 0.34565 0.34865 0.35206 0.35344 0.35553 0.35617 0.35632 0.36194 0.36481 0.36887 0.37081 0.39648 0.40941 0.43099 0.43934 0.44534 0.45089 0.47110 0.47555 0.48150 0.48834 0.49254 0.51633 0.52708 0.53465 0.53960 0.56788 0.57101 0.60459 0.91449 0.97501 RFO step: Lambda=-1.45812268D-07. 1 2 3 0.00218794 0.00000215 0.00000000 0.00000096 0.00000022 0.00000022 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 R44 R45 R46 R47 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 A80 A81 A82 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.43491 2.78700 2.70902 2.38798 2.35316 2.79774 2.79778 2.57960 2.80162 2.80186 2.78946 2.79095 2.72536 2.69319 2.56126 2.59387 2.56790 2.59032 2.57500 2.56710 2.91334 2.07603 2.09272 2.91028 2.09239 2.08110 2.08926 2.11768 2.11723 2.08923 2.85468 2.09313 2.08726 2.08722 2.11452 2.66397 2.84660 2.68738 2.66233 2.06697 2.68681 2.06781 2.06820 2.66247 2.06635 2.66513 2.06884 2.00625 2.00333 2.19004 2.08972 1.93595 1.96329 1.96417 1.97859 2.11857 2.18588 1.98224 1.98376 2.07110 1.91518 1.90878 1.89562 1.93750 1.90260 1.90363 1.91745 1.89828 1.89298 1.90622 1.94099 1.90740 1.92878 1.89810 1.95016 1.89931 1.90366 1.88263 1.92437 1.95198 1.89892 1.90412 1.90119 1.88218 1.93616 1.91402 1.87301 1.79161 1.97264 1.97655 2.13648 1.93849 2.20816 1.91340 1.91323 1.97866 1.88407 1.88608 1.88588 2.19891 2.16064 1.92364 2.15181 2.21682 1.91445 2.22875 2.23710 1.81565 2.03031 2.10966 2.14308 2.06424 2.12991 2.08893 2.14209 2.03269 2.10840 2.14581 2.03103 2.10634 2.06882 2.10326 2.11109 2.12588 2.03803 2.11919 2.09768 2.09297 2.09247 -2.12563 2.19075 0.03702 0.10506 -3.04704 -0.92993 -3.05910 1.14832 2.19629 0.06711 -2.00865 0.93528 -1.15030 3.06012 -2.19190 2.00571 -0.06706 0.03300 -3.11963 -3.12467 0.00589 -1.03666 -3.12046 1.08652 3.02924 0.94543 -1.13077 1.03846 -1.08347 3.12243 -3.02792 1.13334 -0.94395 -1.01049 -3.07568 1.09870 3.07054 1.00535 -1.10345 -2.07354 -0.03020 2.10504 1.08568 3.12901 -1.01894 -3.04296 0.03986 0.08021 -3.12015 -2.64347 0.48104 0.51792 -2.64075 3.13510 -0.00441 0.00276 3.14128 0.00489 3.12954 -0.00647 3.13721 -3.11569 0.04334 -0.02506 3.13086 0.95444 3.03751 -1.19597 3.06637 -1.13374 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0.00021 -0.00020 0.00002 -0.00003 -0.00013 -0.00015 -0.00005 -0.00002 0.00007 -0.00001 -0.00002 0.00002 0.00007 -0.00007 0.00015 -0.00012 0.00007 -0.00009 0.00006 0.00002 0.00000 0.00013 -0.00008 -0.00013 0.00011 -0.00001 -0.00005 -0.00011 0.00009 -0.00003 0.00012 -0.00005 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00013 -0.00019 0.00006 0.00002 0.00002 -0.00006 0.00003 0.00000 0.00000 -0.00006 0.00002 0.00004 0.00000 0.00006 -0.00005 -0.00012 0.00005 0.00007 -0.00001 0.00005 -0.00004 0.00001 -0.00011 0.00010 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00002 0.00005 -0.00006 0.00000 0.00002 -0.00002 0.00088 0.00088 0.00087 -0.00062 -0.00028 0.00043 0.00058 0.00065 0.00287 0.00302 0.00308 -0.00045 -0.00066 -0.00051 -0.00273 -0.00294 -0.00279 -0.00151 -0.00115 0.00104 0.00139 0.00008 0.00015 0.00023 0.00041 0.00048 0.00056 -0.00009 -0.00012 -0.00005 -0.00041 -0.00044 -0.00037 0.00011 0.00005 0.00008 0.00039 0.00033 0.00035 0.00000 0.00000 -0.00003 0.00013 0.00013 0.00010 0.00000 -0.00006 -0.00014 -0.00020 0.00004 -0.00001 0.00018 0.00014 0.00019 -0.00013 -0.00017 0.00008 -0.00011 0.00003 -0.00018 -0.00019 -0.00014 -0.00010 0.00016 -0.00012 -0.00022 -0.00024 -0.00028 -0.00034 -0.00035 -0.00040 -0.00049 -0.00050 -0.00055 0.00027 0.00028 0.00026 0.00041 0.00042 0.00040 0.00028 0.00029 0.00027 -0.00021 0.00007 -0.00022 0.00007 -0.00018 0.00011 0.00029 0.00016 0.00001 -0.00011 -0.00009 -0.00002 0.00004 0.00011 0.00004 -0.00005 0.00000 -0.00009 0.00004 0.00007 0.00013 0.00015 0.00034 0.00035 0.00009 0.00010 0.00006 0.00002 0.00003 0.00000 -0.00016 -0.00013 0.00013 0.00017 3.43483 2.78692 2.70885 2.38801 2.35315 2.79765 2.79780 2.57960 2.80160 2.80190 2.78953 2.79098 2.72534 2.69317 2.56125 2.59388 2.56793 2.59032 2.57502 2.56704 2.91326 2.07606 2.09273 2.91016 2.09242 2.08110 2.08928 2.11769 2.11724 2.08922 2.85469 2.09313 2.08724 2.08721 2.11453 2.66394 2.84661 2.68745 2.66230 2.06697 2.68680 2.06780 2.06820 2.66247 2.06635 2.66517 2.06884 2.00638 2.00353 2.18984 2.08974 1.93591 1.96315 1.96402 1.97854 2.11854 2.18596 1.98223 1.98374 2.07112 1.91526 1.90871 1.89578 1.93737 1.90267 1.90353 1.91751 1.89830 1.89298 1.90634 1.94090 1.90727 1.92889 1.89809 1.95010 1.89920 1.90375 1.88260 1.92449 1.95193 1.89887 1.90411 1.90119 1.88217 1.93616 1.91403 1.87305 1.79162 1.97261 1.97654 2.13661 1.93831 2.20822 1.91342 1.91325 1.97860 1.88410 1.88608 1.88588 2.19885 2.16066 1.92367 2.15181 2.21688 1.91440 2.22863 2.23715 1.81572 2.03030 2.10971 2.14304 2.06425 2.12980 2.08903 2.14207 2.03271 2.10840 2.14584 2.03102 2.10632 2.06884 2.10330 2.11104 2.12590 2.03808 2.11912 2.09768 2.09300 2.09244 -2.12475 2.19163 0.03789 0.10444 -3.04732 -0.92950 -3.05852 1.14896 2.19915 0.07013 -2.00557 0.93483 -1.15096 3.05961 -2.19463 2.00277 -0.06985 0.03149 -3.12078 -3.12363 0.00728 -1.03657 -3.12031 1.08675 3.02965 0.94592 -1.13021 1.03837 -1.08359 3.12239 -3.02833 1.13290 -0.94432 -1.01038 -3.07563 1.09877 3.07093 1.00568 -1.10310 -2.07354 -0.03020 2.10501 1.08580 3.12915 -1.01883 -3.04297 0.03979 0.08007 -3.12035 -2.64344 0.48103 0.51811 -2.64061 3.13529 -0.00454 0.00259 3.14135 0.00478 3.12957 -0.00665 3.13702 -3.11583 0.04324 -0.02490 3.13074 0.95421 3.03727 -1.19625 3.06603 -1.13409 0.91557 -1.12001 0.96305 3.01271 -0.96103 1.18908 -3.04363 1.11984 -3.01324 -0.96276 -3.05694 -0.90684 1.14364 -1.07383 2.06621 -3.13288 0.00716 1.01775 -2.12540 0.00087 -3.12648 -3.13921 0.01663 -0.07807 3.12275 3.04861 -0.03376 3.13141 -0.02592 -0.02843 3.09742 -0.00482 -3.14030 -3.13104 0.01666 0.00320 -3.14056 -3.13545 0.00398 -3.13163 0.02185 0.00382 -3.12588 -3.13710 -0.00737 -0.01021 3.11953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000019 0.009087 0.002188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.156072e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 17 18 19 21 22 22 23 23 24 25 25 26 26 27 15 16 16 20 11 12 16 13 14 17 15 20 21 18 23 19 24 21 26 13 28 29 14 30 31 32 33 34 35 18 36 37 38 39 19 20 22 25 40 24 41 42 27 43 27 44 1.8177 1.4748 1.4336 1.2637 1.2452 1.4805 1.4805 1.3651 1.4826 1.4827 1.4761 1.4769 1.4422 1.4252 1.3554 1.3726 1.3589 1.3707 1.3626 1.3585 1.5417 1.0986 1.1074 1.5401 1.1072 1.1013 1.1056 1.1206 1.1204 1.1056 1.5106 1.1076 1.1045 1.1045 1.119 1.4097 1.5064 1.4221 1.4088 1.0938 1.4218 1.0942 1.0944 1.4089 1.0935 1.4103 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A80 A81 A82 15 11 11 12 13 13 14 15 15 20 18 19 21 5 5 5 13 13 28 5 5 5 14 14 30 6 6 6 11 11 32 6 6 6 12 12 34 2 2 2 7 7 18 2 2 3 6 6 6 37 37 38 8 8 15 9 9 18 4 4 7 7 7 10 21 21 25 8 8 24 9 9 23 22 22 27 10 10 27 1 1 25 2 5 5 5 6 6 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 12 16 16 14 17 17 20 21 21 23 24 26 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 7 18 36 18 36 36 3 5 5 37 38 39 38 39 39 15 19 19 18 20 20 7 19 19 10 22 22 25 40 40 24 41 41 23 42 42 27 43 43 27 44 44 25 26 26 114.9495 114.7821 125.4799 119.7322 110.9217 112.4882 112.5385 113.3646 121.3849 125.242 113.5738 113.6611 118.6651 109.732 109.3649 108.6113 111.0103 109.0108 109.0699 109.8617 108.7635 108.46 109.2181 111.2103 109.2862 110.5111 108.7531 111.7357 108.8225 109.0719 107.8669 110.2584 111.8401 108.8001 109.0981 108.9304 107.8409 110.934 109.6654 107.3158 102.6519 113.024 113.2479 122.4114 111.0675 126.518 109.6297 109.6201 113.3691 107.9491 108.0645 108.0528 125.9881 123.7955 110.2163 123.2898 127.0144 109.6899 127.6981 128.1762 104.0291 116.3283 120.8745 122.7895 118.2725 122.0348 119.6867 122.7325 116.4648 120.8025 122.946 116.3695 120.6844 118.5347 120.5081 120.9563 121.8039 116.7705 121.4204 120.1883 119.9186 119.8895 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 16 16 16 15 15 12 12 12 16 16 16 11 11 11 16 16 16 11 11 12 12 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 20 20 20 21 21 21 15 15 21 21 15 15 20 20 23 23 18 18 24 24 19 19 26 26 21 21 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 2 2 7 7 36 36 8 8 15 15 9 9 18 18 7 7 10 10 21 21 40 40 8 8 41 41 22 22 43 43 10 10 44 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 15 15 15 16 16 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 20 20 20 20 21 21 21 21 18 18 23 23 19 19 24 24 21 21 26 26 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 25 25 25 25 24 24 24 24 27 27 27 27 27 27 27 7 18 36 3 5 13 28 29 13 28 29 14 30 31 14 30 31 2 3 2 3 11 32 33 11 32 33 12 34 35 12 34 35 37 38 39 37 38 39 2 18 36 2 18 36 4 19 4 19 10 22 10 22 15 19 24 41 18 20 23 42 7 22 27 44 6 32 33 6 32 33 6 32 33 6 34 35 6 34 35 6 34 35 8 19 8 19 8 19 9 20 9 20 4 7 4 7 25 40 25 40 27 43 27 43 9 42 9 42 1 26 1 26 1 25 1 -121.7897 125.5205 2.121 6.0194 -174.5826 -53.2812 -175.2737 65.7936 125.8379 3.8454 -115.0873 53.5874 -65.9076 175.3317 -125.5865 114.9186 -3.8421 1.8908 -178.7416 -179.0303 0.3373 -59.396 -178.7893 62.2532 173.5627 54.1694 -64.7881 59.4992 -62.0783 178.9022 -173.4871 64.9354 -54.0841 -57.8969 -176.2237 62.9506 175.9292 57.6024 -63.2233 -118.8049 -1.7303 120.6097 62.2047 179.2793 -58.3807 -174.349 2.2836 4.5957 -178.7717 -151.46 27.5614 29.6748 -151.3038 179.6282 -0.2528 0.158 179.9818 0.2801 179.3093 -0.3709 179.7487 -178.516 2.4831 -1.436 179.3849 54.6851 174.0365 -68.5239 175.6903 -64.9584 52.4813 -64.1436 55.2077 172.6473 -55.0784 68.1132 -174.4022 64.1384 -172.67 -55.1854 -175.1659 -51.9744 65.5102 -61.5134 118.3812 -179.4884 0.4062 58.3232 -121.7822 0.0334 -179.1432 -179.8639 0.9594 -4.4676 178.9217 174.6705 -1.9402 179.4145 -1.4826 -1.6288 177.4741 -0.2783 -179.9297 -179.4029 0.9457 0.1637 -179.9609 -179.6528 0.2227 -179.4326 1.2507 0.2172 -179.0995 -179.7336 -0.415 -0.5924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 371.67329999999976 AuxInfo=1/0/N:17,25,22,24,23,13,14,11,12,26,27,21,19,18,20,15,16,1,9,8,10,6,5,7,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.2,20.2,21.2,25.1,26.1/rA:44ClOO1O1NNNN2N2N2CCCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s6s11;s6s12;s2s7;s2s3s5;s6;s8s15;s9s18;s4s7s19;s7s10;s21;s8;s9s23;s22;s10;s1s25s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.908093 0.000000 8.640721 2.286220 0.000000 6.726740 4.433318 6.204407 0.000000 8.748315 2.302498 2.323708 6.329803 0.000000 10.879954 4.943341 4.984313 8.164976 2.859448 0.000000 5.842830 2.386607 4.191875 2.379566 4.612269 6.983363 0.000000 9.300272 3.086523 2.792544 4.684493 3.820011 5.875756 3.622010 0.000000 9.216119 4.500804 5.368623 2.906674 5.719667 7.288635 3.582806 2.855236 0.000000 3.983467 4.317920 6.319589 2.755635 6.473397 8.638286 2.364816 5.969631 5.301334 0.000000 8.449633 2.745557 3.665855 6.148728 1.464353 2.471957 4.729341 4.673304 5.924259 6.235895 0.000000 10.010384 3.667382 2.844972 7.715297 1.460452 2.468522 5.999808 4.600166 6.789482 7.909189 2.468005 0.000000 9.776993 4.033676 4.689956 6.831868 2.468655 1.470771 5.816681 5.218739 6.225347 7.350020 1.529297 2.879868 0.000000 11.126099 4.695250 4.092307 8.240112 2.466450 1.470689 6.866676 5.151261 7.034071 8.784654 2.882632 1.528324 2.416670 0.000000 6.780016 1.432273 2.749568 3.568088 3.554653 6.155266 1.471004 2.540117 3.645569 3.746447 4.072368 4.820741 5.200330 5.790804 0.000000 8.072457 1.369754 1.229759 5.603233 1.397041 4.223659 3.644247 2.941854 5.060277 5.675149 2.527651 2.481509 3.685657 3.653451 2.378445 0.000000 12.131805 6.225874 6.255089 9.006256 4.234158 1.462218 8.106000 6.771885 7.921530 9.744090 3.772209 3.769516 2.410644 2.410519 7.343177 5.544573 0.000000 8.082560 2.393438 3.075762 3.468917 3.858400 6.108940 2.310816 1.337338 2.403105 4.641661 4.429290 4.974782 5.185687 5.646228 1.494752 2.865576 7.097593 0.000000 8.054079 3.303404 4.420577 2.362578 4.855566 6.795943 2.293190 2.372191 1.334268 4.249809 5.097946 6.056531 5.690461 6.542994 2.354296 4.043744 7.640579 1.371918 0.000000 6.740900 3.329211 4.995058 1.217596 5.275510 7.318741 1.409051 3.588894 2.478502 2.839428 5.280872 6.637712 6.071058 7.256378 2.378451 4.448638 8.254809 2.310075 1.456170 0.000000 4.451928 3.085778 4.999287 2.979955 5.316045 7.692568 1.390907 4.939815 4.878407 1.356192 5.279040 6.717395 6.508844 7.696464 2.531150 4.411362 8.884859 3.664930 3.640386 2.476044 0.000000 3.994001 3.065895 4.719181 4.353299 5.144472 7.666190 2.380794 5.403323 5.954633 2.417735 5.232059 6.437777 6.640171 7.606037 2.868564 4.222260 8.980075 4.291546 4.643715 3.708801 1.389727 0.000000 10.326086 4.285809 4.051417 4.947259 4.805840 6.382362 4.506997 1.354851 2.406859 6.745017 5.512166 5.462812 5.742329 5.692168 3.702575 4.159732 7.031056 2.259238 2.623355 4.061941 5.888231 6.543587 0.000000 10.289688 4.858467 5.164219 4.231436 5.650890 7.056823 4.492622 2.411985 1.351723 6.467783 6.070171 6.480671 6.211953 6.601820 4.129218 5.056877 7.593786 2.656224 2.239393 3.636415 5.863949 6.773438 1.391806 0.000000 2.707912 4.344664 5.941830 5.283196 6.250748 8.648093 3.646508 6.792760 7.221032 2.795311 6.205684 7.494213 7.632919 8.690998 4.259012 5.443679 9.974460 5.673402 5.938442 4.859902 2.385857 1.390451 7.928127 8.111078 0.000000 2.704293 5.245912 7.220216 4.038089 7.329363 9.473338 3.581246 7.198292 6.652589 1.351860 7.024034 8.736647 8.212616 9.687767 4.836246 6.577380 10.622888 5.890052 5.590199 4.190333 2.305250 2.728917 8.046081 7.814336 2.378559 0.000000 1.714832 5.310624 7.114718 5.166311 7.284209 9.523220 4.128349 7.603064 7.535842 2.417570 7.057003 8.604699 8.383415 9.695363 5.095674 6.533860 10.772075 6.372451 6.351337 5.067374 2.737530 2.405317 8.613235 8.584910 1.390635 1.385652 0.000000 7.680168 2.315067 3.883409 5.159682 2.120576 3.410806 3.884283 4.458759 5.270699 5.253255 1.093945 3.406709 2.156514 3.852748 3.506145 2.658805 4.560943 3.929726 4.388176 4.376053 4.400139 4.536318 5.282770 5.635600 5.523321 6.078500 6.240929 0.000000 8.217323 3.283697 4.174320 6.839543 2.071067 2.779357 5.283037 5.603478 6.909117 6.520896 1.096812 2.779392 2.172708 3.335005 4.695805 3.095575 4.112705 5.295972 5.994159 6.005178 5.583460 5.311318 6.533210 7.116625 6.090703 7.123271 6.975663 1.765966 0.000000 9.920186 4.138535 3.423880 8.369689 2.068830 2.772593 6.521370 5.539964 7.715401 8.239564 2.778367 1.096919 3.328707 2.171409 5.403657 3.057548 4.106415 5.793038 6.884439 7.307277 7.048157 6.580688 6.489819 7.495014 7.485376 8.925844 8.639809 3.776309 2.641431 0.000000 10.391663 3.923014 2.427911 7.977311 2.110716 3.412950 6.186596 4.322677 6.821819 8.239592 3.404040 1.094932 3.853219 2.162279 4.855737 2.573912 4.565949 4.914135 6.120948 6.833261 6.979299 6.668806 5.193084 6.367728 7.777748 9.104502 8.954053 4.213455 3.773104 1.766155 0.000000 9.762800 4.686292 5.650069 7.058268 3.398125 2.114302 6.245025 6.100778 6.752971 7.487129 2.144395 3.868965 1.096558 3.372229 5.851036 4.563951 2.652337 5.912714 6.241786 6.447273 6.799586 6.973028 6.578954 6.882310 7.842521 8.262645 8.463686 2.485434 2.456757 4.137259 4.891011 0.000000 10.072727 4.055524 4.695899 6.338909 2.789423 2.121502 5.587316 4.630975 5.406379 7.261112 2.158963 3.295475 1.098352 2.697561 4.990855 3.765147 2.670573 4.679116 5.055626 5.610573 6.462543 6.792153 4.944655 5.314406 7.895116 8.256834 8.584916 2.447468 3.071361 4.006841 4.075789 1.770060 0.000000 11.433945 4.736318 4.071859 7.888029 2.785745 2.121870 6.710999 4.550089 6.352851 8.761015 3.295462 2.159090 2.697284 1.098272 5.624385 3.730481 2.671816 5.202058 6.031718 6.919326 7.698940 7.772268 4.882662 5.781180 8.958510 9.777046 9.915714 4.071280 4.009947 3.071262 2.456014 3.701802 2.511638 0.000000 12.017679 5.658444 4.773298 9.315328 3.395503 2.114316 7.886047 5.999811 8.016814 9.816554 3.872574 2.143787 3.372274 1.096479 6.747991 4.518734 2.651999 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AuxInfo=1/0/N:17,25,22,24,23,13,14,11,12,26,27,21,19,18,20,15,16,1,9,8,10,6,5,7,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.2,20.2,21.2,25.1,26.1/rA:44ClOO1O1NNNN2N2N2CCCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s6s11;s6s12;s2s7;s2s3s5;s6;s8s15;s9s18;s4s7s19;s7s10;s21;s8;s9s23;s22;s10;s1s25s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.976174 0.000000 6.947962 2.365132 0.000000 6.800972 4.610079 6.191736 0.000000 7.566193 2.307671 2.348026 6.842505 0.000000 9.951467 4.882283 4.951552 9.339220 2.862099 0.000000 5.996043 2.431626 3.793399 2.413902 4.597182 7.277951 0.000000 9.470288 3.088292 4.262846 4.843735 4.750868 6.584808 3.655090 0.000000 9.446288 4.616001 6.336335 3.096944 6.793722 8.809478 3.649831 2.909475 0.000000 4.080525 4.061998 5.192183 2.901073 5.691921 8.305455 2.368647 5.974323 5.455011 0.000000 8.085554 2.743190 3.713706 6.945941 1.480498 2.485240 4.994725 5.023947 6.771865 5.931208 0.000000 8.060835 3.703753 2.864067 8.204489 1.480522 2.480199 5.882389 5.939839 8.184357 6.831594 2.494269 0.000000 9.594206 3.933234 4.661008 8.173478 2.471808 1.482552 6.288274 5.499722 7.516238 7.422431 1.541674 2.907384 0.000000 9.573751 4.638738 4.029129 9.242932 2.472454 1.482680 6.997442 6.327374 8.782076 8.143992 2.912129 1.540053 2.442577 0.000000 6.926091 1.474816 2.749179 3.639823 3.645004 6.264852 1.476905 2.554458 3.699949 3.690412 4.212980 4.909058 5.322995 5.875355 0.000000 7.037333 1.433552 1.263662 5.854369 1.365064 4.150507 3.504105 3.902198 5.894606 4.885431 2.530078 2.461701 3.610119 3.561991 2.452304 0.000000 11.413783 6.178606 6.245970 10.586990 4.277392 1.476119 8.596052 7.467491 9.769160 9.717987 3.814879 3.811259 2.459877 2.460705 7.515464 5.500080 0.000000 8.253989 2.440613 3.927992 3.588205 4.558844 6.801334 2.332506 1.355362 2.436537 4.649995 4.856734 5.870989 5.685984 6.553131 1.510632 3.543810 7.875311 0.000000 8.236100 3.412595 5.104489 2.477599 5.673790 7.927346 2.324289 2.439231 1.358876 4.325320 5.793465 7.057347 6.711470 7.803932 2.396059 4.690195 9.013470 1.409713 0.000000 6.886618 3.470206 5.089456 1.245240 5.752775 8.252861 1.442198 3.689141 2.565200 2.927221 5.928123 7.120705 7.106019 8.105066 2.439387 4.728508 9.483860 2.384819 1.506357 0.000000 4.572531 3.058675 3.934680 3.032521 4.773510 7.538290 1.425177 4.981360 5.001773 1.362629 5.265092 5.892991 6.714961 7.205976 2.530756 3.774930 8.950570 3.706955 3.715836 2.546195 0.000000 4.106712 3.336328 3.277814 4.354161 4.510733 7.334613 2.476606 5.514365 6.085332 2.444987 5.333290 5.338657 6.769329 6.771807 2.983489 3.487100 8.779408 4.404157 4.750359 3.784492 1.422098 0.000000 10.528316 4.319871 5.634961 5.142603 5.998808 7.582942 4.560537 1.372617 2.453622 6.808011 6.079710 7.205252 6.408429 7.460366 3.734621 5.238716 8.323568 2.282354 2.689837 4.174047 5.966629 6.668681 0.000000 10.515632 4.938882 6.517144 4.432964 6.890923 8.614420 4.556393 2.452774 1.370737 6.589294 6.856392 8.208520 7.339490 8.588137 4.175276 6.079556 9.414979 2.683859 2.284849 3.737915 5.972862 6.905175 1.421799 0.000000 2.804378 4.542061 4.264868 5.280456 5.319344 8.005009 3.745373 6.913847 7.368832 2.829164 6.114649 5.925775 7.590049 7.440893 4.372419 4.514358 9.475618 5.794696 6.055940 4.940904 2.430061 1.408844 8.067263 8.259771 0.000000 2.801819 5.059080 5.833803 4.108366 6.328091 8.886233 3.619333 7.235461 6.802750 1.358451 6.620586 7.282755 8.155640 8.689992 4.832796 5.632775 10.334245 5.931263 5.673259 4.262216 2.340516 2.784890 8.130548 7.943661 2.440181 0.000000 1.817677 5.284206 5.473692 5.166978 6.188829 8.770382 4.179882 7.668457 7.669760 2.419460 6.725167 6.899403 8.255227 8.394201 5.134457 5.502843 10.244531 6.439459 6.435686 5.122785 2.755516 2.422041 8.712016 8.710445 1.408920 1.410328 0.000000 8.005724 2.246510 3.901915 6.063721 2.115983 3.441954 4.315055 4.354968 5.808203 5.358315 1.098588 3.425763 2.190465 3.887524 3.635190 2.639132 4.638278 4.095888 4.891093 5.070183 4.765176 5.112190 5.310577 5.949248 6.021289 6.203923 6.521743 0.000000 7.674099 3.430649 4.309256 7.305686 2.112997 2.760754 5.428459 5.999516 7.501127 5.924126 1.107420 2.788559 2.171501 3.339311 4.887167 3.197424 4.088982 5.676036 6.482166 6.403432 5.445282 5.471785 7.049977 7.718467 6.024379 6.424256 6.488725 1.796734 0.000000 7.647036 4.278250 3.561402 8.571851 2.114837 2.757799 6.296872 6.825209 8.862252 6.871265 2.791686 1.107244 3.336179 2.172635 5.530134 3.141655 4.086754 6.609932 7.690481 7.577086 6.086167 5.477728 8.091232 9.002803 5.822455 7.140142 6.679189 3.786255 2.629468 0.000000 7.953743 3.925023 2.383839 8.292296 2.106485 3.441865 5.895890 5.981741 8.319861 6.924953 3.420296 1.101269 3.882812 2.193574 4.877890 2.511288 4.641405 5.915836 7.153595 7.197335 5.863243 5.106375 7.300554 8.343473 5.679899 7.339922 6.810628 4.212601 3.780273 1.801186 0.000000 10.073345 4.627473 5.657735 8.522725 3.418982 2.115228 6.845397 6.099305 7.841787 7.829533 2.167699 3.897278 1.105587 3.393800 6.014679 4.531161 2.656484 6.264496 7.142321 7.533423 7.278452 7.475563 6.858489 7.673418 8.255349 8.557085 8.775428 2.548093 2.458567 4.136774 4.923956 0.000000 10.131740 3.849956 4.602034 8.037012 2.789265 2.164320 6.200345 4.775219 6.986458 7.652599 2.182108 3.344086 1.120629 2.747651 5.076796 3.628140 2.792207 5.195931 6.293160 6.908210 6.838321 6.950689 5.598915 6.636049 7.927883 8.521703 8.671534 2.479601 3.092577 4.042490 4.122282 1.799547 0.000000 10.108003 4.601490 3.918746 9.175349 2.786947 2.165547 6.952564 5.753482 8.398496 8.387888 3.345097 2.180855 2.747726 1.120390 5.679993 3.574136 2.795826 6.177348 7.502778 7.981627 7.343239 6.949613 6.834654 8.061333 7.773727 9.058462 8.807740 4.124941 4.042482 3.093171 2.479734 3.755503 2.576893 0.000000 10.041154 5.643879 4.747140 10.236602 3.420435 2.115929 7.945130 7.354300 9.853560 8.983404 3.903627 2.167669 3.394164 1.105571 6.844876 4.465281 2.657638 7.586571 8.853094 9.109467 8.048812 7.480216 8.497288 9.653638 8.018657 9.422283 9.001291 4.929371 4.142612 2.461772 2.556260 4.215552 3.754616 1.799043 0.000000 6.937794 2.091498 2.174447 4.337980 3.769947 6.454416 2.165120 2.932100 4.424146 4.194436 4.671699 4.791863 5.719614 5.812995 1.107638 2.421738 7.703956 2.197670 3.183231 3.213578 2.872947 2.833809 4.185810 4.782356 4.208450 5.175475 5.208486 4.314217 5.360949 5.471960 4.514199 6.547872 5.445193 5.545046 6.688269 0.000000 11.767520 6.618891 7.001230 10.828053 4.864488 2.119988 8.981845 7.916658 10.008726 9.990410 4.084318 4.593112 2.696767 3.410925 7.998302 6.122366 1.104528 8.288832 9.320759 9.780892 9.343610 9.297340 8.676651 9.673690 9.973449 10.607039 10.620684 4.794535 4.213455 4.734884 5.526227 2.416779 3.143268 3.808040 3.656377 8.317219 0.000000 11.756489 6.943817 6.706970 11.438800 4.864089 2.119854 9.356568 8.353943 10.734003 10.393414 4.598269 4.080051 3.410359 2.695320 8.274765 6.100600 1.104510 8.742484 9.921606 10.332220 9.606984 9.298350 9.268290 10.395791 9.891164 10.913433 10.700671 5.525012 4.740130 4.211814 4.798460 3.656435 3.803569 3.143342 2.415583 8.362750 1.786573 0.000000 12.023266 6.296222 6.349113 10.670918 4.604677 2.177451 8.714599 7.116738 9.546043 10.073609 4.247607 4.247046 2.799467 2.802587 7.520494 5.666448 1.118954 7.706295 8.888679 9.523100 9.221869 9.088893 7.877394 9.045054 9.909434 10.797965 10.747066 4.930849 4.758118 4.758658 4.936627 3.080276 2.668311 2.675133 3.084241 7.673974 1.799590 1.799442 0.000000 4.973700 3.087980 2.398975 4.893363 4.081783 6.916779 2.749741 5.084191 6.121563 3.435557 5.136644 4.787763 6.451401 6.180952 2.712631 2.928529 8.323133 4.158544 4.784416 4.118292 2.206560 1.093793 6.324826 6.757313 2.169699 3.878462 3.416199 5.026366 5.429036 5.082207 4.389040 7.276577 6.533372 6.247746 6.860070 2.199720 8.945629 8.804178 8.550882 0.000000 11.518473 5.078189 6.197838 6.231144 6.472031 7.729190 5.592081 2.102412 3.436376 7.862172 6.533307 7.562400 6.618481 7.612693 4.639068 5.829834 8.297339 3.272247 3.783944 5.266788 6.979037 7.594277 1.094238 2.193683 8.997540 9.173465 9.706874 5.851322 7.562159 8.513567 7.654247 7.054438 5.684977 6.872055 8.611968 4.978425 8.659517 9.234451 7.717986 7.160456 0.000000 11.498813 6.002386 7.588223 5.166654 7.901205 9.464228 5.586910 3.435792 2.099853 7.522521 7.785935 9.209687 8.164117 9.501695 5.268489 7.141081 10.169056 3.778170 3.274460 4.645521 6.989511 7.964202 2.192599 1.094446 9.305635 8.876854 9.705392 6.860831 8.649189 10.015935 9.367244 8.419869 7.414244 8.936819 10.566905 5.861671 10.375058 11.174221 9.738893 7.836028 2.540645 0.000000 2.954106 5.148773 4.370105 6.304227 5.563725 8.147558 4.647339 7.538008 8.254764 3.922575 6.516425 5.906087 7.924108 7.440045 5.055805 4.827842 9.600610 6.521755 6.925282 5.904867 3.431129 2.178217 8.756445 9.064946 1.093465 3.437811 2.183036 6.588208 6.399536 5.741655 5.518140 8.659552 8.291050 7.800011 7.884834 4.699873 10.173530 9.902959 10.056374 2.505723 9.628844 10.127500 0.000000 2.958013 5.942478 6.880981 4.479842 7.201553 9.635702 4.462036 8.053925 7.331240 2.093721 7.340165 8.174057 8.864399 9.551746 5.751695 6.596622 11.063674 6.732723 6.315654 4.866070 3.316338 3.879234 8.855042 8.540446 3.441818 1.094783 2.190296 6.877505 7.053855 7.962454 8.305687 9.160623 9.276930 9.967541 10.285288 6.185156 11.253146 11.657945 11.568787 4.972592 9.915332 9.409924 4.358383 0.000000 0.1766004 0.1252911 0.0798151 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= 290 290 290 290 291 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 102995 LenC2= 16428 LenP2D= 50295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.03D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 292 292 292 292 292 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1670.12042885227 -1669.43438354713 0.686045305139 -1670.15256655091 -0.718183003773 -1670.53294661589 -0.380380064982 -1670.52737586077 0.005570755116 -1670.55296305521 -0.025587194437 -1670.55957707115 -0.006614015936 -1670.55979074350 -0.000213672352 -1670.55983384875 -0.000043105252 -1670.55983906784 -0.000005219088 -1670.56010253231 -0.000263464472 -1670.56010171971 0.000000812605 -1670.56010322036 -0.000001500653 -1670.56010357958 -0.000000359218 -1670.56010369557 -0.000000115991 -1670.56010370210 -0.000000006531 -1670.56010370246 -0.000000000366 -1670.56010370244 0.000000000023 -1670.56010370246 -0.000000000017 -1670.56010370 19 1.665715413023e+03 -9.131438697503e+03 3.188139631961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758236. IVT= 315038 IEndB= 315038 NGot= 2818572288 MDV= 1626146045 LenX= 1626146045 LenY= 1626048260 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98900666e+00 -6.57156067e-01 4.65389146e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036381038 -0.028591712 -0.002623520 -0.020245793 -0.019936279 -0.032801554 0.002277512 0.007467344 0.040544438 -0.033392879 0.011405903 -0.035141746 -0.020704379 0.019165025 0.001746661 0.002391161 -0.007223836 -0.001420209 0.011421339 0.004184069 -0.001797749 0.011810749 -0.004076796 0.015068953 -0.002504270 0.012678095 -0.013031889 0.001557687 0.000086793 0.000777224 -0.002967634 -0.002720868 -0.001701226 0.000783919 -0.002112367 0.006113822 -0.003393590 -0.008363316 0.004327137 -0.005224224 -0.007463387 0.003203514 -0.016780983 0.013213007 0.010445198 0.042813096 -0.024159189 -0.011761837 0.003676259 -0.010393345 -0.002349023 0.008407792 0.000903545 0.012699711 -0.006376067 0.003012422 -0.006008270 0.006478163 0.002429823 0.000920240 0.003108559 0.002688022 -0.000906685 -0.003264169 -0.017343247 0.014918548 0.012311143 -0.002684589 0.010926918 0.002285736 0.016148147 -0.011022461 0.003852556 -0.010878301 0.012496142 -0.004260330 0.016245407 -0.016190879 0.021123859 0.013009873 0.003797519 -0.004021426 0.003324647 0.001483967 0.001033853 -0.009167562 -0.004715390 0.004905832 -0.008832910 0.000769760 -0.003182169 0.004353097 0.003238822 0.000887745 -0.003592163 -0.004829541 -0.001007964 0.014623312 -0.002230882 0.000791048 0.014569410 0.000513367 0.005004688 -0.003331991 0.000736834 0.001404606 -0.005422321 0.007793163 -0.002210823 -0.002131175 -0.005341733 0.004680492 -0.001560559 0.003835299 0.003372063 0.014042461 -0.003486897 0.006880378 0.001204849 0.001199573 0.006200169 0.003591091 0.002619773 0.004222470 0.006554297 -0.001477550 -0.001318116 -0.004524993 0.002776964 -0.006447018 -0.000389734 -0.004114508 0.042813096 0.011656489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1670.60397866601 -1670.60416975565 -0.000191089635 -1670.60416650704 0.000003248608 -1670.60434291061 -0.000176403568 -1670.60434098320 0.000001927408 -1670.60434395341 -0.000002970209 -1670.60434441491 -0.000000461501 -1670.60434455465 -0.000000139738 -1670.60434456943 -0.000000014784 -1670.60434456993 -0.000000000498 -1670.60434457011 -0.000000000176 -1670.60434457011 -0.000000000004 -1670.60434457 12 1.663842910109e+03 -9.030938430777e+03 3.139165110738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758236. IVT= 315038 IEndB= 315038 NGot= 2818572288 MDV= 1626146045 LenX= 1626146045 LenY= 1626048260 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= 48828 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714334 -18.821670 -18.762602 -18.760716 -14.066355 -14.055003 -14.050223 -14.046958 -14.016368 -14.006576 -10.060002 -10.028778 -10.026771 -9.999187 -9.984728 -9.979746 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0.099094 0.103243 0.107708 0.112209 0.114773 0.118354 0.120414 0.127212 0.132536 0.137341 0.142673 0.145007 0.152458 0.157922 0.158950 0.163048 0.167801 0.173380 0.180013 0.181537 0.187007 0.189384 0.191922 0.198480 0.205026 0.208647 0.212490 0.223371 0.225384 0.231209 0.234868 0.240871 0.241671 0.248374 0.254000 0.264062 0.267520 0.272175 0.276917 0.284377 0.290779 0.299817 0.304859 0.309173 0.313531 0.320039 0.321813 0.324740 0.325261 0.327214 0.328841 0.333115 0.336472 0.339766 0.346518 0.348553 0.355758 0.358416 0.368032 0.374303 0.379062 0.381643 0.389185 0.392624 0.400662 0.403674 0.410996 0.419270 0.429203 0.433067 0.435389 0.438651 0.456622 0.464199 0.468386 0.472870 0.480797 0.489807 0.495571 0.499935 0.504607 0.518463 0.524373 0.533357 0.539114 0.560732 0.569782 0.572187 0.585317 0.594159 0.611846 0.624982 0.630385 0.638337 0.642550 0.646027 0.654626 0.658021 0.679847 0.683721 0.688040 0.695873 0.722724 0.732705 0.746951 0.759845 0.767400 0.777967 0.794965 0.801987 0.809642 0.812189 0.834911 0.841367 0.849786 0.862811 0.879777 0.883901 0.899044 0.902560 0.909837 0.917046 0.917927 0.932738 0.944742 0.948897 0.954867 0.966353 0.988265 1.003641 1.006183 1.019183 1.026762 1.042853 1.059944 1.069612 1.073214 1.084853 1.096234 1.099863 1.130557 1.136628 1.138362 1.150386 1.167005 1.185895 1.200821 1.212326 1.237600 1.249947 1.283808 1.317445 1.344695 1.381431 1.409041 1.441775 1.465806 1.481408 1.485162 1.505863 1.541774 1.702942 1.710730 1.770044 5.865184 5.894540 5.897777 8.807843 22.279490 22.345276 22.374076 22.394531 22.468471 22.478476 22.535042 22.547874 22.549169 22.563809 22.578610 22.586191 22.604531 22.607711 22.647529 22.688133 22.719874 31.472247 31.484989 31.489498 31.511471 31.513959 31.556181 41.517841 41.545844 41.552091 217.711819 137.016892 29.115531 29.117435 29.116531 22.044671 22.046008 22.046092 22.046093 22.045177 22.049708 15.958744 15.958309 15.955855 15.956777 15.950933 15.955684 15.951039 15.955275 15.955186 15.954754 15.957412 15.957341 15.954752 15.957804 15.957962 15.953717 15.957583 21.398265 20.479100 20.497751 20.497846 2.363098 2.366245 2.573888 1.973283 2.094051 1.905946 1.939817 2.126253 1.885435 2.416371 1.774432 1.952614 1.493279 1.766615 1.911549 1.778447 1.901464 1.682973 1.612297 1.512100 1.732583 1.886644 1.622311 1.621221 1.543337 1.471099 1.331562 1.471961 1.478513 1.468833 1.583105 1.624086 1.625885 1.343290 1.162115 1.300942 1.350182 1.443888 1.326312 1.625645 1.589537 1.615022 1.480067 1.355907 1.435858 1.347914 2.223137 1.505683 1.717891 1.331033 1.273906 1.852705 1.165330 1.509833 1.561657 1.632783 1.715911 1.942888 2.388925 1.929192 1.608023 1.563920 2.081506 2.367001 2.188400 1.964772 1.948575 1.907890 2.250896 1.655397 1.895928 1.801333 1.613896 1.712891 2.452400 2.336623 2.395862 2.366565 1.698143 1.466725 1.986373 1.460514 1.822904 2.219512 1.709684 1.700482 1.664456 1.501511 1.527545 1.400576 1.239760 1.431551 1.533395 1.574712 1.788369 1.739271 1.486239 1.516450 1.310942 1.688159 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2.955881 2.854929 2.880668 2.857157 2.889330 2.886954 2.566966 2.827335 2.707737 3.035243 2.913185 3.000909 3.076682 2.878859 2.785828 2.702063 2.614305 2.824889 2.859480 2.786611 2.996117 2.627852 2.652931 2.773544 3.116694 2.981998 3.111538 3.180882 3.549819 3.982951 3.351974 3.811561 3.536273 3.429717 3.925968 4.328032 5.194052 5.185760 5.255156 16.518141 16.516109 16.578973 34.868641 57.406529 57.402792 57.405481 57.406621 57.407458 57.402291 57.408268 57.400765 57.411431 57.394513 57.393635 57.397584 57.386958 57.387997 57.389079 57.388385 57.387564 80.070290 80.071615 80.070499 80.072614 80.067592 80.071055 105.845200 105.842326 105.842545 561.935495 1.663842910109D+03 PT12482S 2017-04-14T01:28:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.008476 -0.258569 -0.244235 -0.123470 -0.153183 -0.051175 -0.211360 0.076323 0.110799 0.018652 -0.393353 -0.383872 -0.369127 -0.374905 -0.147426 0.312978 -0.632680 0.092133 -0.242583 0.144239 0.225581 -0.266011 -0.298800 -0.282412 -0.140014 -0.388410 -0.102071 0.248281 0.228173 0.228572 0.255814 0.227426 0.189547 0.194771 0.225339 0.283924 0.231038 0.230666 0.192716 0.278559 0.260865 0.261196 0.263545 0.274044 0.00000 -14.05500 -14.05022 -14.04696 -14.01637 -14.00658 -10.06000 -10.02878 -10.02677 -9.99919 -9.98473 -9.97975 -9.97947 -9.97733 -9.97503 -9.95730 -9.94721 -9.94696 -9.94473 -9.93749 -9.93741 -9.93513 -9.92404 -9.19324 -7.01911 -7.00523 -7.00485 -1.02722 -0.97809 -0.95046 -0.93567 -0.91201 -0.89336 -0.87383 -0.86889 -0.84755 -0.80338 -0.76469 -0.74139 -0.71806 -0.70433 -0.69822 -0.67329 -0.65301 -0.62177 -0.61170 -0.60753 -0.59222 -0.58379 -0.55925 -0.54065 -0.52758 -0.51401 -0.49713 -0.49545 -0.48361 -0.47058 -0.46029 -0.44590 -0.44000 -0.43682 -0.43409 -0.43303 -0.42361 -0.42153 -0.41498 -0.40951 -0.40135 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-0.02059 0.01796 0.00423 0.01019 -0.00424 -0.00236 -0.04520 0.04728 -0.07985 0.02375 -0.01359 -0.00571 -0.03210 -0.00878 0.00179 0.00157 -0.05655 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S 0.74384 1.22401 0.97473 1.01014 1.09010 0.92999 1.79493 1.78939 1.80307 0.22806 0.22844 0.22737 0.82228 0.75222 0.92655 0.81635 0.71609 0.96894 1.13240 0.85927 0.94741 0.91150 1.17178 1.07576 1.16793 0.36538 0.29021 0.36510 1.13250 0.85920 0.96816 0.86763 1.16494 1.19937 1.02361 0.42508 0.43723 0.24048 1.13257 0.85907 0.98413 0.85558 1.07620 1.27751 1.00874 0.23145 0.39547 0.32943 1.15914 0.83115 0.81844 0.68303 1.07947 1.04504 0.96979 0.29107 0.19406 0.07241 1.15941 0.83092 0.83334 0.73301 0.94558 1.11858 0.94546 0.11765 0.29091 0.09415 1.15921 0.83097 0.81922 0.74203 0.96551 0.98310 1.12978 0.10528 0.16222 0.36217 1.15983 0.83021 0.89632 0.77189 1.04783 0.97417 0.87733 0.13768 0.00971 0.25710 1.15986 0.83017 0.90070 0.77558 1.04890 0.97337 0.86648 0.10862 0.01514 0.25093 1.15975 0.83027 0.89090 0.74973 0.89423 1.00910 1.02314 0.04959 0.16213 0.22689 1.17429 0.81419 0.73351 0.64396 0.90410 0.98183 0.75846 0.08903 0.20519 0.07521 1.17430 0.81417 0.73293 0.64146 0.85861 0.84373 0.94127 0.06838 0.13247 0.17029 1.17434 0.81421 0.73254 0.62300 0.85841 0.85041 0.92312 0.04876 0.14630 0.19022 1.17434 0.81421 0.73256 0.62411 0.88438 0.94674 0.80107 0.07795 0.23685 0.07081 1.17440 0.81393 0.74083 0.65750 0.75509 0.84280 0.95106 0.02707 0.00589 0.14926 1.17450 0.81430 0.79962 0.13189 0.81762 0.80739 0.84872 0.10318 0.08515 0.05558 1.17429 0.81433 0.73481 0.68496 0.79395 0.94088 0.94183 0.09008 0.21883 0.21914 1.17431 0.81384 0.76579 0.39220 0.88227 0.90734 0.80213 0.09840 -0.09100 0.19042 1.17432 0.81386 0.76370 0.43695 0.91612 0.87860 0.80163 0.08739 0.07381 0.20256 1.17451 0.81391 0.78973 0.23021 0.88891 0.83721 0.76695 0.07484 0.11787 0.14956 1.17434 0.81421 0.77151 0.27996 0.84025 0.84424 0.88027 0.04125 0.05384 0.08039 1.17434 0.81407 0.75467 0.52871 0.88826 0.87262 0.87070 0.16246 0.02431 0.17048 1.17445 0.81415 0.77675 0.47182 0.94538 0.85327 0.77650 0.18116 0.07859 0.19418 1.17444 0.81417 0.77634 0.47307 0.84962 0.94301 0.78498 0.08456 0.15954 0.20371 1.17440 0.81408 0.75709 0.51921 0.83984 0.89559 0.87434 0.01304 0.13696 0.11259 1.17440 0.81410 0.76782 0.50594 0.86440 0.83265 0.89329 0.19795 0.15620 0.16206 1.17448 0.81398 0.75097 0.63875 0.83350 0.79666 0.91468 0.04368 0.03418 0.05310 0.50924 0.23379 0.51120 0.26043 0.51139 0.25702 0.50766 0.24027 0.51413 0.26439 0.50881 0.29540 0.50892 0.29315 0.51407 0.26477 0.49883 0.21492 0.51273 0.26053 0.51273 0.26067 0.50877 0.29852 0.50801 0.20322 0.51290 0.23546 0.51248 0.23333 0.51010 0.22215 0.51168 0.21764 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 43 44 Cl O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.046486 -0.286736 -0.318206 -0.150148 -0.143603 -0.069009 -0.259491 0.037923 0.070247 0.004287 -0.379772 -0.377605 -0.361313 -0.363019 -0.117822 0.362066 -0.613092 0.064289 -0.148941 0.156290 0.219739 -0.260619 -0.266259 -0.263444 -0.137147 -0.368812 -0.053989 0.256965 0.228371 0.231587 0.252071 0.221478 0.195786 0.197931 0.221160 0.286246 0.226742 0.226601 0.192709 0.288768 0.251638 0.254190 0.267749 0.270680 0.00000 3.04472788e+00 -5.43978019e-01 2.74514681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7389 -1.3827 0.6977 7.8924 -164.7924 -155.2275 -164.7793 10.1018 -11.8895 3.0479 -3.1927 6.3722 -3.1795 10.1018 -11.8895 3.0479 238.5864 140.1139 -4.1079 136.7429 -36.3267 0.3508 25.6380 6.8709 32.2969 -30.8040 -9411.7184 -6190.1925 -972.2599 -93.1266 333.1169 376.2318 121.6435 294.1388 190.6081 -2816.4162 -1725.4288 -1289.0356 117.2697 81.8155 45.1016 0 -1670.6043446 7.088E-9 4.053E-5 -2.3736757,4.7375718,-2.363896,7.5104155,-8.8395719,2.266066 C01 [X(C17H17Cl1N6O3)] 3.0447279 -0.543978 0.2745147 @ -0.000009227 -0.000001601 0.000001492 0.000109782 -0.000132003 0.000103013 -0.000006822 -0.000021176 0.000132259 0.000025814 -0.000031818 0.000021857 0.000069889 0.000018794 -0.000015058 -0.000047803 -0.000022127 -0.000022050 -0.000000265 -0.000083269 -0.000023175 0.000002778 -0.000021762 0.000001112 0.000013713 0.000033563 -0.000008177 -0.000035066 -0.000041911 -0.000002048 -0.000012089 -0.000013416 0.000043738 0.000030118 -0.000012734 0.000005252 -0.000010604 0.000017170 0.000008955 -0.000029568 0.000001093 0.000046604 -0.000048723 0.000045221 -0.000006186 -0.000123302 0.000095128 -0.000249269 0.000047883 -0.000002567 -0.000005635 -0.000032458 0.000014840 -0.000038531 0.000000412 -0.000017755 0.000032304 0.000007490 0.000076672 -0.000017792 0.000028387 0.000085477 0.000008001 -0.000019323 -0.000062828 0.000043656 0.000010297 0.000020276 0.000017201 0.000004301 -0.000013467 0.000001045 0.000001911 0.000021106 -0.000017204 0.000030796 0.000056349 -0.000043784 0.000004807 -0.000004911 0.000013614 0.000001825 0.000013038 -0.000003507 -0.000008617 0.000012638 -0.000010018 -0.000019426 0.000002269 0.000008455 0.000003891 -0.000003014 -0.000001370 -0.000004433 -0.000005712 -0.000006674 0.000006918 -0.000009440 -0.000002788 -0.000000707 -0.000008728 -0.000005324 -0.000001802 -0.000005219 -0.000007706 0.000001887 -0.000002616 -0.000000001 -0.000001309 0.000002520 0.000009401 -0.000003891 0.000000205 0.000000552 -0.000001938 -0.000001366 0.000004993 0.000019010 0.000013653 -0.000011635 -0.000001663 0.000000959 0.000001187 0.000010603 -0.000001144 -0.000003599 -0.000011444 -0.000004951 -0.000006636 -0.000002032 -0.000005434 0.000003474 371.67329999999976 AuxInfo=1/0/N:17,25,22,24,23,13,14,11,12,26,27,21,19,18,20,15,16,1,9,8,10,6,5,7,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.2,20.2,21.2,25.1,26.1/rA:44ClOO1O1NNNN2N2N2CCCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s6s11;s6s12;s2s7;s2s3s5;s6;s8s15;s9s18;s4s7s19;s7s10;s21;s8;s9s23;s22;s10;s1s25s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000005735 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H17ClN6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.67329999999976 0 1 AuxInfo=1/0/N:17,25,22,24,23,13,14,11,12,26,27,21,19,18,20,15,16,1,9,8,10,6,5,7,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.2,20.2,21.2,25.1,26.1/rA:44ClOO1O1NNNN2N2N2CCCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s6s11;s6s12;s2s7;s2s3s5;s6;s8s15;s9s18;s4s7s19;s7s10;s21;s8;s9s23;s22;s10;s1s25s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20165.inp" -scrdir="/scratch/" chk=000005735-Freq.chk nprocshared=8 mem=21GB #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 000005735 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 35 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000194 0.000063 0.072111 0.025669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.645681e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2557.3260629117 312 728 312 101 101 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 44 44 44 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 0 0 371.67329999999976 AuxInfo=1/0/N:17,25,22,24,23,13,14,11,12,26,27,21,19,18,20,15,16,1,9,8,10,6,5,7,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.2,20.2,21.2,25.1,26.1/rA:44ClOO1O1NNNN2N2N2CCCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s6s11;s6s12;s2s7;s2s3s5;s6;s8s15;s9s18;s4s7s19;s7s10;s21;s8;s9s23;s22;s10;s1s25s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.976174 0.000000 6.947961 2.365131 0.000000 6.800972 4.610079 6.191736 0.000000 7.566193 2.307671 2.348026 6.842505 0.000000 9.951467 4.882283 4.951552 9.339220 2.862098 0.000000 5.996043 2.431627 3.793399 2.413902 4.597183 7.277951 0.000000 9.470288 3.088291 4.262845 4.843735 4.750868 6.584808 3.655090 0.000000 9.446288 4.616002 6.336335 3.096944 6.793723 8.809478 3.649831 2.909476 0.000000 4.080526 4.061999 5.192183 2.901073 5.691921 8.305456 2.368647 5.974322 5.455011 0.000000 8.085553 2.743189 3.713705 6.945941 1.480498 2.485240 4.994725 5.023946 6.771865 5.931208 0.000000 8.060835 3.703753 2.864066 8.204489 1.480521 2.480198 5.882388 5.939839 8.184357 6.831594 2.494269 0.000000 9.594206 3.933234 4.661009 8.173478 2.471808 1.482551 6.288274 5.499722 7.516239 7.422432 1.541674 2.907384 0.000000 9.573751 4.638738 4.029129 9.242933 2.472454 1.482681 6.997442 6.327374 8.782077 8.143993 2.912130 1.540053 2.442577 0.000000 6.926091 1.474816 2.749179 3.639823 3.645004 6.264852 1.476905 2.554458 3.699950 3.690412 4.212980 4.909058 5.322995 5.875355 0.000000 7.037333 1.433552 1.263661 5.854369 1.365065 4.150507 3.504104 3.902199 5.894607 4.885431 2.530078 2.461701 3.610120 3.561991 2.452304 0.000000 11.413783 6.178605 6.245970 10.586990 4.277391 1.476118 8.596051 7.467490 9.769160 9.717987 3.814878 3.811258 2.459876 2.460705 7.515463 5.500080 0.000000 8.253989 2.440613 3.927992 3.588206 4.558844 6.801334 2.332507 1.355361 2.436537 4.649995 4.856733 5.870989 5.685984 6.553131 1.510633 3.543811 7.875310 0.000000 8.236099 3.412596 5.104488 2.477599 5.673790 7.927346 2.324289 2.439231 1.358877 4.325319 5.793465 7.057347 6.711471 7.803933 2.396060 4.690195 9.013470 1.409714 0.000000 6.886618 3.470207 5.089456 1.245239 5.752776 8.252862 1.442198 3.689141 2.565200 2.927221 5.928123 7.120705 7.106020 8.105067 2.439387 4.728509 9.483859 2.384820 1.506357 0.000000 4.572531 3.058675 3.934679 3.032521 4.773511 7.538290 1.425177 4.981360 5.001773 1.362629 5.265091 5.892991 6.714962 7.205976 2.530756 3.774930 8.950570 3.706956 3.715836 2.546195 0.000000 4.106712 3.336328 3.277814 4.354161 4.510733 7.334613 2.476606 5.514364 6.085331 2.444987 5.333289 5.338657 6.769329 6.771807 2.983489 3.487099 8.779407 4.404157 4.750358 3.784492 1.422098 0.000000 10.528317 4.319871 5.634961 5.142603 5.998809 7.582942 4.560538 1.372618 2.453623 6.808012 6.079710 7.205251 6.408429 7.460366 3.734622 5.238717 8.323567 2.282354 2.689838 4.174048 5.966629 6.668681 0.000000 10.515631 4.938882 6.517143 4.432963 6.890923 8.614420 4.556393 2.452774 1.370737 6.589293 6.856392 8.208520 7.339491 8.588137 4.175277 6.079556 9.414978 2.683858 2.284849 3.737915 5.972862 6.905174 1.421799 0.000000 2.804378 4.542061 4.264868 5.280456 5.319345 8.005009 3.745373 6.913847 7.368832 2.829164 6.114648 5.925775 7.590049 7.440893 4.372419 4.514357 9.475617 5.794696 6.055940 4.940904 2.430061 1.408845 8.067263 8.259770 0.000000 2.801819 5.059080 5.833802 4.108366 6.328091 8.886232 3.619333 7.235460 6.802750 1.358451 6.620585 7.282754 8.155640 8.689992 4.832796 5.632774 10.334244 5.931263 5.673258 4.262216 2.340516 2.784889 8.130548 7.943661 2.440181 0.000000 1.817677 5.284207 5.473692 5.166978 6.188830 8.770382 4.179882 7.668457 7.669759 2.419460 6.725167 6.899404 8.255227 8.394202 5.134457 5.502843 10.244531 6.439460 6.435685 5.122784 2.755516 2.422041 8.712016 8.710444 1.408921 1.410328 0.000000 8.005724 2.246511 3.901914 6.063721 2.115984 3.441954 4.315056 4.354968 5.808203 5.358316 1.098588 3.425763 2.190465 3.887524 3.635191 2.639133 4.638277 4.095889 4.891094 5.070183 4.765176 5.112191 5.310577 5.949248 6.021290 6.203923 6.521743 0.000000 7.674098 3.430648 4.309255 7.305686 2.112997 2.760755 5.428458 5.999516 7.501127 5.924126 1.107421 2.788559 2.171502 3.339312 4.887167 3.197424 4.088982 5.676036 6.482166 6.403432 5.445282 5.471785 7.049977 7.718467 6.024379 6.424255 6.488725 1.796734 0.000000 7.647036 4.278249 3.561402 8.571851 2.114837 2.757799 6.296872 6.825209 8.862252 6.871266 2.791686 1.107244 3.336179 2.172635 5.530134 3.141655 4.086753 6.609932 7.690481 7.577086 6.086167 5.477728 8.091232 9.002802 5.822455 7.140141 6.679190 3.786255 2.629468 0.000000 7.953743 3.925023 2.383839 8.292297 2.106485 3.441866 5.895891 5.981741 8.319862 6.924954 3.420296 1.101270 3.882812 2.193573 4.877890 2.511288 4.641405 5.915837 7.153595 7.197336 5.863243 5.106375 7.300554 8.343473 5.679899 7.339922 6.810629 4.212602 3.780274 1.801186 0.000000 10.073345 4.627472 5.657734 8.522725 3.418982 2.115227 6.845396 6.099305 7.841787 7.829533 2.167699 3.897277 1.105586 3.393800 6.014679 4.531161 2.656484 6.264496 7.142321 7.533423 7.278451 7.475562 6.858489 7.673418 8.255348 8.557084 8.775427 2.548092 2.458567 4.136773 4.923955 0.000000 10.131740 3.849956 4.602033 8.037012 2.789265 2.164320 6.200345 4.775218 6.986458 7.652599 2.182108 3.344086 1.120630 2.747652 5.076796 3.628140 2.792207 5.195931 6.293160 6.908211 6.838321 6.950689 5.598915 6.636049 7.927883 8.521703 8.671534 2.479601 3.092577 4.042490 4.122282 1.799547 0.000000 10.108004 4.601489 3.918746 9.175349 2.786947 2.165547 6.952565 5.753482 8.398497 8.387888 3.345097 2.180856 2.747727 1.120390 5.679993 3.574137 2.795825 6.177348 7.502779 7.981628 7.343239 6.949613 6.834654 8.061334 7.773728 9.058462 8.807741 4.124941 4.042483 3.093171 2.479734 3.755503 2.576893 0.000000 10.041154 5.643878 4.747141 10.236602 3.420435 2.115929 7.945130 7.354300 9.853561 8.983405 3.903627 2.167669 3.394164 1.105570 6.844876 4.465282 2.657638 7.586571 8.853094 9.109467 8.048812 7.480216 8.497288 9.653638 8.018657 9.422283 9.001292 4.929371 4.142612 2.461772 2.556260 4.215552 3.754616 1.799043 0.000000 6.937794 2.091499 2.174446 4.337981 3.769947 6.454416 2.165121 2.932100 4.424147 4.194436 4.671699 4.791863 5.719614 5.812994 1.107638 2.421738 7.703955 2.197671 3.183232 3.213579 2.872947 2.833809 4.185810 4.782356 4.208450 5.175475 5.208486 4.314218 5.360949 5.471960 4.514199 6.547872 5.445193 5.545046 6.688269 0.000000 11.767519 6.618890 7.001230 10.828052 4.864487 2.119987 8.981845 7.916657 10.008725 9.990410 4.084317 4.593111 2.696766 3.410925 7.998302 6.122366 1.104528 8.288832 9.320758 9.780892 9.343609 9.297340 8.676650 9.673689 9.973449 10.607038 10.620684 4.794535 4.213455 4.734883 5.526227 2.416779 3.143268 3.808039 3.656376 8.317219 0.000000 11.756488 6.943816 6.706969 11.438800 4.864089 2.119854 9.356567 8.353943 10.734003 10.393414 4.598269 4.080051 3.410358 2.695320 8.274764 6.100600 1.104511 8.742484 9.921606 10.332220 9.606984 9.298350 9.268290 10.395791 9.891164 10.913433 10.700671 5.525011 4.740130 4.211813 4.798460 3.656435 3.803569 3.143341 2.415583 8.362749 1.786573 0.000000 12.023267 6.296222 6.349113 10.670918 4.604677 2.177451 8.714600 7.116739 9.546044 10.073610 4.247608 4.247047 2.799467 2.802587 7.520495 5.666449 1.118954 7.706295 8.888680 9.523101 9.221870 9.088894 7.877395 9.045055 9.909434 10.797965 10.747067 4.930849 4.758119 4.758658 4.936627 3.080276 2.668312 2.675133 3.084241 7.673974 1.799590 1.799442 0.000000 4.973700 3.087980 2.398975 4.893363 4.081784 6.916779 2.749741 5.084190 6.121563 3.435557 5.136643 4.787763 6.451401 6.180952 2.712630 2.928528 8.323133 4.158545 4.784416 4.118292 2.206559 1.093793 6.324826 6.757312 2.169699 3.878461 3.416199 5.026366 5.429035 5.082207 4.389040 7.276577 6.533372 6.247746 6.860070 2.199720 8.945628 8.804178 8.550883 0.000000 11.518473 5.078189 6.197838 6.231144 6.472031 7.729191 5.592081 2.102412 3.436377 7.862172 6.533307 7.562400 6.618482 7.612694 4.639069 5.829834 8.297339 3.272246 3.783944 5.266788 6.979037 7.594276 1.094238 2.193683 8.997540 9.173464 9.706874 5.851323 7.562160 8.513567 7.654247 7.054438 5.684977 6.872055 8.611968 4.978425 8.659517 9.234452 7.717987 7.160456 0.000000 11.498813 6.002386 7.588223 5.166654 7.901206 9.464229 5.586910 3.435793 2.099854 7.522521 7.785935 9.209687 8.164118 9.501696 5.268490 7.141082 10.169056 3.778170 3.274460 4.645521 6.989511 7.964202 2.192599 1.094447 9.305635 8.876853 9.705392 6.860832 8.649189 10.015935 9.367245 8.419869 7.414245 8.936819 10.566906 5.861671 10.375058 11.174221 9.738894 7.836027 2.540645 0.000000 2.954106 5.148773 4.370105 6.304227 5.563725 8.147558 4.647339 7.538008 8.254764 3.922576 6.516425 5.906087 7.924109 7.440045 5.055805 4.827842 9.600610 6.521756 6.925283 5.904868 3.431129 2.178218 8.756445 9.064946 1.093465 3.437810 2.183036 6.588209 6.399536 5.741655 5.518141 8.659552 8.291051 7.800012 7.884835 4.699873 10.173530 9.902959 10.056375 2.505724 9.628844 10.127500 0.000000 2.958014 5.942478 6.880981 4.479842 7.201553 9.635701 4.462035 8.053924 7.331239 2.093721 7.340165 8.174056 8.864399 9.551746 5.751694 6.596622 11.063673 6.732723 6.315653 4.866069 3.316337 3.879234 8.855042 8.540445 3.441818 1.094783 2.190295 6.877505 7.053854 7.962453 8.305687 9.160623 9.276930 9.967542 10.285287 6.185156 11.253145 11.657944 11.568787 4.972592 9.915332 9.409923 4.358382 0.000000 C17H17ClN6O3 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 0 0 371.67329999999976 AuxInfo=1/0/N:17,25,22,24,23,13,14,11,12,26,27,21,19,18,20,15,16,1,9,8,10,6,5,7,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.2,20.2,21.2,25.1,26.1/rA:44ClOO1O1NNNN2N2N2CCCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s6s11;s6s12;s2s7;s2s3s5;s6;s8s15;s9s18;s4s7s19;s7s10;s21;s8;s9s23;s22;s10;s1s25s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1766004 0.1252911 0.0798151 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= 20100 NPrTT= 102995 LenC2= 16428 LenP2D= 50295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.03D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 292 292 292 292 292 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1670.19783087925 -1669.44048352853 0.757347350720 -1670.09596539629 -0.655481867756 -1670.46409754898 -0.368132152698 -1670.58056054743 -0.116462998451 -1670.58823996934 -0.007679421903 -1670.60102153008 -0.012781560744 -1670.60337000528 -0.002348475201 -1670.60404596814 -0.000675962855 -1670.60413070284 -0.000084734706 -1670.60415765812 -0.000026955271 -1670.60416129114 -0.000003633023 -1670.60432951080 -0.000168219665 -1670.60432980875 -0.000000297946 -1670.60432967891 0.000000129840 -1670.60433024662 -0.000000567712 -1670.60433032181 -0.000000075188 -1670.60433032576 -0.000000003952 -1670.60433032597 -0.000000000212 -1670.60433032599 -0.000000000015 -1670.60433032599 0.000000000001 -1670.60433033 21 1.663842999025e+03 -9.030938816073e+03 3.139165423811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1207758748. IVT= 315550 IEndB= 315550 NGot= 2818572288 MDV= 1626145533 LenX= 1626145533 LenY= 1626047748 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= 48828 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1207456432. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 6.36D+02 1.30D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 2.28D+02 2.26D+00. 132 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 1.30D+00 8.54D-02. 132 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 1.30D-03 3.34D-03. 108 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 2.91D-07 4.65D-05. 21 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 5.78D-11 6.02D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 1.18D-14 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 660 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.981 43.344 317.114 22.674 -17.518 168.999 465.954 68.017 564.362 81.388 -65.423 355.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4714.900S 2017-04-14T01:38:47.000+02:00 -100.71433 -18.82166 -18.76261 -18.76072 -14.06636 -14.05500 -14.05022 -14.04696 -14.01636 -14.00657 -10.06001 -10.02878 -10.02677 -9.99919 -9.98473 -9.97974 -9.97947 -9.97733 -9.97502 -9.95729 -9.94720 -9.94696 -9.94472 -9.93748 -9.93740 -9.93513 -9.92403 -9.19323 -7.01911 -7.00522 -7.00485 -1.02722 -0.97809 -0.95046 -0.93567 -0.91200 -0.89335 -0.87382 -0.86889 -0.84754 -0.80338 -0.76469 -0.74139 -0.71805 -0.70433 -0.69822 -0.67329 -0.65301 -0.62177 -0.61170 -0.60753 -0.59222 -0.58379 -0.55925 -0.54064 -0.52758 -0.51401 -0.49713 -0.49545 -0.48360 -0.47057 -0.46029 -0.44590 -0.44000 -0.43682 -0.43408 -0.43303 -0.42361 -0.42153 -0.41498 -0.40952 -0.40135 -0.39720 -0.39029 -0.38029 -0.37931 -0.37788 -0.37192 -0.36947 -0.35911 -0.34752 -0.34697 -0.33913 -0.33133 -0.32706 -0.32224 -0.31894 -0.31436 -0.28628 -0.28238 -0.27831 -0.27538 -0.27307 -0.26641 -0.24913 -0.24192 -0.22748 -0.22329 -0.21864 -0.20435 -0.18060 -0.12406 -0.10536 -0.07664 -0.06316 -0.02528 -0.02318 -0.02215 0.03663 0.06002 0.06674 0.07034 0.07286 0.07591 0.08138 0.08668 0.09678 0.09910 0.10322 0.10770 0.11223 0.11478 0.11834 0.12041 0.12722 0.13253 0.13734 0.14268 0.14501 0.15247 0.15793 0.15896 0.16307 0.16778 0.17337 0.18002 0.18155 0.18702 0.18939 0.19194 0.19848 0.20500 0.20864 0.21249 0.22339 0.22539 0.23119 0.23485 0.24089 0.24167 0.24838 0.25399 0.26408 0.26752 0.27219 0.27694 0.28439 0.29079 0.29981 0.30486 0.30918 0.31352 0.32004 0.32179 0.32475 0.32527 0.32722 0.32884 0.33311 0.33650 0.33978 0.34651 0.34857 0.35577 0.35844 0.36803 0.37431 0.37908 0.38166 0.38919 0.39264 0.40064 0.40366 0.41098 0.41926 0.42921 0.43306 0.43538 0.43865 0.45663 0.46422 0.46839 0.47286 0.48080 0.48983 0.49556 0.49992 0.50462 0.51845 0.52441 0.53337 0.53914 0.56069 0.56979 0.57219 0.58533 0.59414 0.61185 0.62496 0.63036 0.63832 0.64255 0.64602 0.65462 0.65802 0.67981 0.68372 0.68804 0.69593 0.72273 0.73269 0.74695 0.75985 0.76740 0.77795 0.79497 0.80199 0.80964 0.81220 0.83492 0.84136 0.84979 0.86281 0.87978 0.88390 0.89903 0.90256 0.90984 0.91705 0.91795 0.93275 0.94472 0.94889 0.95487 0.96636 0.98826 1.00367 1.00619 1.01919 1.02676 1.04284 1.05994 1.06963 1.07321 1.08486 1.09619 1.09986 1.13057 1.13663 1.13836 1.15038 1.16700 1.18589 1.20079 1.21231 1.23760 1.24994 1.28381 1.31746 1.34471 1.38146 1.40904 1.44178 1.46582 1.48140 1.48518 1.50587 1.54177 1.70293 1.71073 1.77005 5.86518 5.89459 5.89778 8.80785 22.27949 22.34528 22.37408 22.39453 22.46847 22.47848 22.53504 22.54788 22.54917 22.56381 22.57861 22.58619 22.60454 22.60772 22.64753 22.68813 22.71987 31.47225 31.48499 31.48950 31.51148 31.51396 31.55619 41.51785 41.54584 41.55209 217.71182 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 43 44 Cl O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.046462 -0.286742 -0.318174 -0.150131 -0.143645 -0.068965 -0.259645 0.037973 0.070344 0.004201 -0.379378 -0.377803 -0.361433 -0.362811 -0.117700 0.362014 -0.613133 0.064335 -0.149158 0.156366 0.219784 -0.260686 -0.266221 -0.263422 -0.137170 -0.368859 -0.054021 0.256839 0.228295 0.231645 0.252112 0.221464 0.195812 0.197894 0.221101 0.286199 0.226746 0.226594 0.192690 0.288894 0.251635 0.254174 0.267788 0.270662 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O O N N N N N N C C C C C C C C C C C C C C C C C -0.046462 -0.286742 -0.318174 -0.150131 -0.143645 -0.068965 -0.259645 0.037973 0.070344 0.004201 0.105755 0.105954 0.055843 0.056184 0.168499 0.362014 0.032898 0.064335 -0.149158 0.156366 0.219784 0.028208 -0.014586 -0.009247 0.130617 -0.098197 -0.054021 0.00000 3.02924578e+00 -4.81480597e-01 4.82809851e-01 2.80980891e+02 4.33439733e+01 3.17114197e+02 2.26740292e+01 -1.75183599e+01 1.68998915e+02 -5.7161 -1.1053 -0.0018 -0.0006 0.0005 6.0415 8.8676 27.4572 32.7417 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 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|A|A|A|A|A|A 8.3950 27.4215 32.7014 40.1444 48.2593 52.5327 73.6727 103.3504 116.2769 117.6248 141.1892 160.9540 183.7387 205.2518 214.7932 227.0299 235.2800 258.5674 281.8599 311.3948 312.2362 319.4852 338.3436 344.7104 376.3346 400.2362 408.1122 416.0323 437.4418 440.0399 460.8497 476.9849 507.5700 532.1522 547.6590 591.6716 608.7115 616.7628 626.3211 678.7462 684.3830 692.9997 700.6921 732.1984 745.8776 752.0405 800.7900 818.0476 832.1140 840.5781 841.8503 862.3254 899.0779 907.8694 913.2660 939.1265 958.4295 962.1492 969.3418 971.3426 1002.6644 1028.5140 1040.3817 1053.3919 1066.3479 1072.4131 1078.5102 1086.8116 1093.4511 1120.4389 1129.9449 1147.2767 1161.0105 1163.3240 1198.7803 1215.1104 1224.6400 1243.1423 1257.8270 1271.6234 1286.3758 1287.7492 1300.8766 1307.0505 1313.8688 1326.2491 1335.9769 1343.1907 1352.9236 1361.5493 1362.5699 1370.5605 1375.6478 1410.3977 1430.7054 1432.0833 1446.7399 1458.0300 1460.6258 1461.8518 1465.4719 1475.3270 1480.6293 1523.0432 1539.3483 1553.0201 1567.6616 1659.4183 1676.7870 2851.4902 2856.1099 2874.0742 2996.6070 2999.0085 3006.6188 3024.1540 3036.3052 3040.3960 3081.4497 3103.4092 3127.8330 3146.8926 3151.9068 3153.5404 3170.4784 3176.7937 5.7771 6.8672 4.3942 5.8713 5.3536 4.8882 6.6189 6.2352 7.3992 8.3563 5.1821 3.3924 8.6002 4.0889 1.5785 10.6734 2.0278 6.7873 6.7272 2.5257 9.2136 2.5334 5.5812 3.3221 4.9940 4.3718 2.2195 4.7946 7.0648 10.2397 4.4429 2.8572 3.1621 9.8033 4.0298 7.1647 4.1092 8.0140 3.6004 10.6682 5.8279 7.0752 8.6593 6.4107 3.4963 4.6440 5.7432 4.7823 1.7422 2.2559 2.9836 1.4146 4.9876 1.4096 3.4664 2.7911 1.6188 1.4995 4.0569 3.9957 2.4806 3.3986 2.5589 1.7384 1.7056 3.6827 2.1121 3.4393 2.6109 2.3197 2.4370 2.5621 1.4845 2.7977 1.1038 1.8518 3.0609 3.4446 1.8646 2.9349 1.5045 1.4623 1.5843 1.2791 3.9052 3.8625 1.2647 2.8594 1.3484 1.8893 1.5892 1.4760 3.2205 2.6706 2.0261 1.1722 2.3295 1.0780 1.0819 1.0678 1.0897 1.1031 1.0533 11.8443 6.6286 5.9450 6.3367 9.5765 12.7559 1.0712 1.0657 1.0597 1.0665 1.0685 1.0832 1.0741 1.0882 1.0904 1.1010 1.0974 1.0948 1.0889 1.0928 1.0919 1.0984 1.0972 0.0002 0.0030 0.0028 0.0056 0.0073 0.0079 0.0212 0.0392 0.0589 0.0681 0.0609 0.0518 0.1711 0.1015 0.0429 0.3241 0.0661 0.2674 0.3149 0.1443 0.5292 0.1524 0.3764 0.2326 0.4167 0.4126 0.2178 0.4889 0.7965 1.1682 0.5560 0.3830 0.4800 1.6357 0.7121 1.4778 0.8971 1.7961 0.8321 2.8957 1.6083 2.0019 2.5049 2.0250 1.1460 1.5475 2.1699 1.8856 0.7108 0.9391 1.2458 0.6198 2.3754 0.6845 1.7034 1.4504 0.8761 0.8178 2.2459 2.2212 1.4693 2.1182 1.6319 1.1365 1.1427 2.4954 1.4475 2.3935 1.8392 1.7158 1.8333 1.9869 1.1789 2.2308 0.9346 1.6110 2.7047 3.1364 1.7381 2.7962 1.4668 1.4287 1.5796 1.2874 3.9719 4.0028 1.3299 3.0395 1.4541 2.0636 1.7383 1.6336 3.5907 3.1300 2.4436 1.4164 2.8727 1.3502 1.3599 1.3445 1.3788 1.4146 1.3605 16.1876 9.2543 8.4481 9.1752 15.5371 21.1309 5.1317 5.1219 5.1572 5.6423 5.6619 5.7690 5.7877 5.9108 5.9388 6.1597 6.2269 6.3106 6.3533 6.3967 6.3979 6.5052 6.5242 0.2538 0.2327 1.2445 2.6188 0.6715 0.3052 1.0298 0.5420 3.5546 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