Gaussian 09 GINC-KIMIK2028 CBGUSER 000183323 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.6469999999998 0 1 AuxInfo=1/0/N:14,8,9,10,20,18,19,16,17,11,12,21,15,13,7,1,3,6,5,4,2/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2/rA:41ClNNN2N2N2CCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s3;s11;s2s4s5;s11;s3s4s6;s12;s12;s16;s17;s18s19;s1s5s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s3;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3683.inp" -scrdir="/scratch/" chk=000183323.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183323 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 16 16 17 17 18 18 19 19 20 21 7 13 31 11 15 33 13 15 13 21 15 21 8 9 10 22 23 24 25 26 27 28 29 30 12 14 32 16 17 34 35 36 18 37 19 38 20 39 20 40 41 1.7219 1.51 1.3699 1.0258 1.4945 1.3743 1.0198 1.3827 1.3903 1.4121 1.3532 1.3982 1.3636 1.541 1.5333 1.5333 1.096 1.097 1.096 1.1012 1.0951 1.0941 1.0951 1.0941 1.1012 1.5205 1.5296 1.1311 1.4007 1.4036 1.0984 1.0982 1.0957 1.3985 1.0881 1.3968 1.0935 1.398 1.0884 1.399 1.089 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 11 11 15 13 13 15 2 2 2 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 3 3 3 12 12 14 11 11 16 2 2 4 11 11 11 34 34 35 3 3 4 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 31 31 15 33 33 15 21 21 8 9 10 9 10 10 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 14 32 14 32 32 16 17 17 4 5 5 34 35 36 35 36 36 4 6 6 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41 5 6 6 126.1909 117.4847 116.324 122.4802 117.7643 118.2673 115.903 115.2321 114.5306 105.8181 109.509 109.5078 110.2452 110.248 111.3582 112.3566 110.3525 112.3612 106.7074 108.044 106.7006 111.2827 112.1005 111.3061 106.9017 107.1271 107.868 112.1114 111.317 111.2951 107.8602 106.8788 107.121 108.7913 108.5061 108.3209 113.4964 109.198 108.4081 122.0178 118.337 119.6351 122.1747 114.6251 123.2001 110.3042 111.1257 113.2292 107.4088 107.1757 107.3361 116.42 119.3788 124.1741 120.0869 120.3663 119.5466 120.1247 119.8429 120.0282 120.1738 119.842 119.9842 120.1224 119.8349 120.0425 119.8526 120.0976 120.0496 116.8501 116.2007 126.9487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 31 31 31 7 7 31 31 15 15 15 33 33 33 11 11 33 33 15 15 13 13 21 21 13 13 21 21 15 15 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 3 3 14 14 32 32 3 3 3 12 12 12 32 32 32 11 11 17 17 11 11 16 16 12 12 37 37 12 12 38 38 16 16 39 39 17 17 40 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 13 13 13 13 11 11 11 11 11 11 15 15 15 15 13 13 15 15 13 13 21 21 15 15 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 9 10 8 9 10 4 5 4 5 12 14 32 12 14 32 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 17 16 17 16 17 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 41 -179.9511 -61.1389 61.2339 0.2901 119.1024 -118.5248 -0.0054 -179.8788 179.7558 -0.1176 90.27 -145.8129 -28.3215 -75.5596 48.3575 165.8488 -174.0505 7.7649 -8.2885 173.5268 179.6695 -0.468 -176.8627 1.2253 179.7004 -0.1715 -179.6011 0.1395 176.7915 -1.2434 -179.7352 0.5227 61.0258 179.9803 -61.0708 -57.2976 61.6569 -179.3942 179.3493 -61.6962 57.2527 64.7123 -54.9528 -175.8714 -179.2538 61.081 -59.8375 -56.5495 -176.2146 62.8669 54.9911 175.9149 -64.6608 -61.0437 59.8801 179.3044 176.2535 -62.8227 56.6016 85.4059 -93.4337 -35.4922 145.6682 -156.5555 24.6049 -177.8131 63.1775 -57.7172 -56.7546 -175.764 63.3412 64.7513 -54.2582 -175.1529 -179.5771 0.5625 -0.7523 179.3874 179.5879 0.33 0.7199 -178.538 0.293 -179.7759 -179.8455 0.0856 -0.2271 179.9444 179.0294 -0.7991 0.2032 -179.9449 -179.7277 0.1241 -0.2358 179.9122 179.5924 -0.2596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 246 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 12458 LenP2D= 38713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.45D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00234 0.00325 0.00340 0.00344 0.00372 0.00588 0.00773 0.01157 0.01502 0.01762 0.01832 0.01909 0.02076 0.02089 0.02092 0.02110 0.02114 0.02115 0.02126 0.02165 0.02248 0.02682 0.04018 0.04263 0.04545 0.04892 0.05242 0.05381 0.05440 0.05566 0.05583 0.05590 0.05649 0.05677 0.05709 0.05746 0.06038 0.06414 0.06951 0.14222 0.15193 0.15419 0.15855 0.15954 0.15986 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16013 0.16022 0.16029 0.16093 0.16099 0.16134 0.16597 0.17811 0.18281 0.18779 0.21990 0.22013 0.22514 0.23081 0.23513 0.24793 0.24989 0.25028 0.25562 0.25760 0.26667 0.27070 0.28505 0.29083 0.29172 0.29983 0.30846 0.31490 0.32429 0.33445 0.33686 0.33815 0.33881 0.33938 0.34075 0.34146 0.34167 0.34232 0.34307 0.34349 0.34362 0.34509 0.34800 0.34956 0.35007 0.35217 0.35889 0.41612 0.41888 0.42014 0.43418 0.44304 0.44517 0.45346 0.45691 0.45818 0.45943 0.47644 0.49108 0.50423 0.51686 0.53018 0.53886 RFO step: Lambda=-2.54476017D-09. 1 2 0.00068878 0.00000018 0.00000010 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 3.44970 2.82651 2.57829 1.93375 2.80844 2.58115 1.93263 2.58236 2.59903 2.64736 2.52791 2.61933 2.54631 2.92634 2.93166 2.93156 2.09056 2.08469 2.09054 2.08240 2.08806 2.08834 2.08799 2.08840 2.08245 2.90978 2.91186 2.08511 2.67802 2.68355 2.08592 2.08514 2.09080 2.67275 2.07120 2.66701 2.07245 2.67020 2.07129 2.67430 2.07075 2.07088 2.24038 2.06255 1.98025 2.18296 2.07579 2.01904 2.01145 1.98048 1.97496 1.84682 1.92237 1.92294 1.91929 1.91958 1.93116 1.94059 1.91660 1.94053 1.88291 1.89861 1.88275 1.92508 1.93147 1.91675 1.89845 1.89890 1.89252 1.93172 1.91623 1.92561 1.89249 1.89791 1.89921 1.92747 1.90547 1.83213 2.00188 1.88424 1.90475 2.14315 2.06725 2.07255 2.11846 1.99573 2.16899 1.92734 1.91824 1.95778 1.89455 1.88273 1.88141 2.03933 2.06399 2.17985 2.10514 2.09920 2.07880 2.10708 2.07667 2.09943 2.09829 2.09132 2.09356 2.09673 2.09140 2.09505 2.08656 2.09794 2.09867 2.02141 2.01120 2.25056 3.13942 -1.07010 1.06512 0.00236 2.07602 -2.07195 0.00228 -3.13896 3.13952 -0.00172 1.73158 -2.33519 -0.29512 -1.29342 0.92300 2.96307 -3.10347 0.04483 -0.07510 3.07321 -3.13605 0.00516 -3.13004 0.00434 3.13540 -0.00583 -3.13884 -0.00327 3.12255 -0.01174 -3.13619 0.01139 1.05850 3.14105 -1.05982 -1.01721 1.06534 -3.13553 3.13502 -1.06561 1.01670 1.07191 -1.02970 -3.11854 3.10067 0.99906 -1.08978 -1.05845 3.12312 1.03428 1.03448 3.12311 -1.06697 -0.99478 1.09385 -3.09623 -3.11868 -1.03005 1.06306 1.72099 -1.39680 -0.44081 2.72459 -2.56826 0.59714 -3.14059 1.05289 -1.03989 -0.96712 -3.05683 1.13357 1.14913 -0.94058 -3.03336 -3.11200 0.04010 0.00571 -3.12537 3.11393 -0.02645 -0.00484 3.13797 -0.00222 -3.13889 3.12898 -0.00769 0.00045 3.13687 3.14082 -0.00594 -0.00225 -3.13827 3.13442 -0.00160 0.00312 3.13914 -3.13329 0.00273 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00004 0.00044 0.00035 0.00042 0.00034 0.00042 0.00034 0.00009 0.00010 0.00011 0.00009 0.00010 0.00011 0.00010 0.00012 0.00012 -0.00003 0.00002 0.00005 0.00011 0.00002 -0.00001 -0.00006 -0.00009 -0.00003 0.00001 -0.00009 -0.00004 0.00005 0.00000 0.00008 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00004 0.00000 -0.00002 0.00002 -0.00009 -0.00001 -0.00007 0.00001 0.00036 0.00036 0.00034 0.00051 0.00051 0.00049 0.00005 -0.00001 -0.00010 -0.00016 0.00006 -0.00002 -0.00004 0.00003 -0.00007 0.00000 0.00003 0.00000 0.00005 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00013 0.00022 0.00013 0.00022 0.00010 0.00019 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00004 0.00008 0.00005 -0.00001 -0.00004 -0.00004 -0.00006 0.00004 0.00002 -0.00001 -0.00004 0.00002 -0.00001 -0.00006 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00005 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00005 0.00000 -0.00001 0.00002 -0.00007 -0.00005 -0.00005 -0.00002 0.00068 0.00070 0.00068 0.00078 0.00080 0.00077 -0.00008 -0.00012 -0.00017 -0.00021 0.00001 -0.00002 0.00000 0.00005 -0.00004 -0.00001 0.00004 0.00002 0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00006 0.00007 0.00005 0.00004 0.00005 0.00003 0.00002 0.00003 0.00001 -0.00006 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00057 0.00057 0.00055 0.00056 0.00052 0.00052 0.00008 0.00009 0.00012 0.00006 0.00007 0.00010 0.00012 0.00014 0.00016 0.00005 0.00007 0.00004 0.00007 -0.00002 -0.00007 -0.00002 -0.00006 -0.00004 -0.00002 -0.00006 -0.00005 -0.00001 -0.00003 0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00004 0.00004 3.44973 2.82654 2.57829 1.93374 2.80846 2.58114 1.93263 2.58235 2.59903 2.64738 2.52791 2.61934 2.54630 2.92631 2.93165 2.93154 2.09056 2.08470 2.09054 2.08240 2.08806 2.08834 2.08800 2.08840 2.08245 2.90979 2.91184 2.08509 2.67802 2.68357 2.08593 2.08514 2.09080 2.67277 2.07120 2.66701 2.07246 2.67019 2.07129 2.67431 2.07075 2.07088 2.24040 2.06254 1.98024 2.18298 2.07575 2.01904 2.01147 1.98046 1.97496 1.84680 1.92238 1.92296 1.91928 1.91956 1.93117 1.94060 1.91661 1.94054 1.88289 1.89860 1.88274 1.92509 1.93148 1.91676 1.89843 1.89889 1.89252 1.93173 1.91623 1.92562 1.89249 1.89789 1.89920 1.92743 1.90549 1.83209 2.00190 1.88429 1.90473 2.14316 2.06723 2.07256 2.11848 1.99571 2.16900 1.92733 1.91824 1.95781 1.89454 1.88276 1.88137 2.03933 2.06400 2.17983 2.10514 2.09918 2.07882 2.10707 2.07668 2.09944 2.09829 2.09133 2.09356 2.09673 2.09140 2.09505 2.08657 2.09794 2.09867 2.02140 2.01120 2.25058 3.13945 -1.07009 1.06517 0.00236 2.07601 -2.07192 0.00221 -3.13901 3.13948 -0.00174 1.73226 -2.33449 -0.29445 -1.29264 0.92379 2.96384 -3.10355 0.04471 -0.07527 3.07300 -3.13605 0.00514 -3.13004 0.00439 3.13537 -0.00584 -3.13880 -0.00325 3.12255 -0.01178 -3.13621 0.01139 1.05848 3.14103 -1.05984 -1.01722 1.06533 -3.13554 3.13502 -1.06562 1.01670 1.07197 -1.02963 -3.11849 3.10071 0.99911 -1.08975 -1.05843 3.12315 1.03429 1.03442 3.12306 -1.06702 -0.99482 1.09382 -3.09626 -3.11870 -1.03006 1.06305 1.72156 -1.39622 -0.44026 2.72514 -2.56774 0.59766 -3.14051 1.05298 -1.03978 -0.96706 -3.05676 1.13367 1.14925 -0.94044 -3.03320 -3.11196 0.04017 0.00575 -3.12530 3.11391 -0.02652 -0.00485 3.13790 -0.00226 -3.13891 3.12892 -0.00774 0.00044 3.13684 3.14086 -0.00593 -0.00224 -3.13826 3.13441 -0.00161 0.00314 3.13916 -3.13325 0.00277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.002807 0.000689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.043085e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 16 16 17 17 18 18 19 19 20 21 7 13 31 11 15 33 13 15 13 21 15 21 8 9 10 22 23 24 25 26 27 28 29 30 12 14 32 16 17 34 35 36 18 37 19 38 20 39 20 40 41 1.8255 1.4957 1.3644 1.0233 1.4862 1.3659 1.0227 1.3665 1.3753 1.4009 1.3377 1.3861 1.3474 1.5486 1.5514 1.5513 1.1063 1.1032 1.1063 1.102 1.105 1.1051 1.1049 1.1051 1.102 1.5398 1.5409 1.1034 1.4171 1.4201 1.1038 1.1034 1.1064 1.4144 1.096 1.4113 1.0967 1.413 1.0961 1.4152 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 11 11 15 13 13 15 2 2 2 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 3 3 3 12 12 14 11 11 16 2 2 4 11 11 11 34 34 35 3 3 4 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 31 31 15 33 33 15 21 21 8 9 10 9 10 10 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 14 32 14 32 32 16 17 17 4 5 5 34 35 36 35 36 36 4 6 6 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41 5 6 6 128.3642 118.1755 113.4599 125.0741 118.9337 115.6826 115.2479 113.4734 113.1568 105.8149 110.1437 110.1761 109.9673 109.9837 110.6471 111.1879 109.8132 111.1844 107.8825 108.7823 107.8734 110.2991 110.6651 109.8216 108.773 108.7992 108.4335 110.6795 109.7919 110.3293 108.4316 108.7423 108.8165 110.4362 109.1754 104.9735 114.6992 107.9593 109.134 122.7932 118.4447 118.7485 121.3787 114.3472 124.2741 110.4286 109.9072 112.1726 108.5498 107.8727 107.7966 116.8449 118.2578 124.8961 120.6157 120.2752 119.1064 120.7267 118.9845 120.2888 120.2232 119.8241 119.9521 120.1337 119.8281 120.0375 119.5513 120.2033 120.2447 115.8185 115.2332 128.9476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 31 31 31 7 7 31 31 15 15 15 33 33 33 11 11 33 33 15 15 13 13 21 21 13 13 21 21 15 15 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 3 3 14 14 32 32 3 3 3 12 12 12 32 32 32 11 11 17 17 11 11 16 16 12 12 37 37 12 12 38 38 16 16 39 39 17 17 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 13 13 13 13 11 11 11 11 11 11 15 15 15 15 13 13 15 15 13 13 21 21 15 15 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 9 10 8 9 10 4 5 4 5 12 14 32 12 14 32 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 17 16 17 16 17 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 179.8757 -61.312 61.0269 0.1351 118.9474 -118.7138 0.1308 -179.8494 179.8815 -0.0986 99.2121 -133.7967 -16.9092 -74.1073 52.8839 169.7714 -177.8158 2.5687 -4.3026 176.0819 -179.6826 0.2955 -179.3383 0.2488 179.6453 -0.3342 -179.8424 -0.1874 178.9088 -0.6729 -179.6905 0.6528 60.6474 179.9688 -60.7234 -58.2818 61.0396 -179.6525 179.6236 -61.055 58.2528 61.416 -58.9976 -178.6794 177.6555 57.2418 -62.44 -60.6445 178.9419 59.2601 59.2714 178.9409 -61.1329 -56.9967 62.6728 -177.401 -178.687 -59.0176 60.9086 98.6054 -80.0305 -25.2568 156.1073 -147.1505 34.2136 -179.9424 60.3261 -59.5815 -55.4119 -175.1435 64.9489 65.8404 -53.8912 -173.7988 -178.3047 2.2978 0.3273 -179.0702 178.415 -1.5157 -0.2771 179.7922 -0.1271 -179.8453 179.2774 -0.4408 0.0258 179.7297 179.9556 -0.3405 -0.1288 -179.8096 179.589 -0.0918 0.179 179.8596 -179.5243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.6469999999998 AuxInfo=1/0/N:14,8,9,10,20,18,19,16,17,11,12,21,15,13,7,1,3,6,5,4,2/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2/rA:41ClNNN2N2N2CCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s3;s11;s2s4s5;s11;s3s4s6;s12;s12;s16;s17;s18s19;s1s5s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s3;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.966557 0.000000 5.019183 4.756136 0.000000 4.468729 2.409491 2.349829 0.000000 2.626933 2.341524 4.137317 2.458462 0.000000 2.626296 4.148249 2.393535 2.464080 2.430810 0.000000 6.413870 1.510048 5.210247 2.998212 3.792625 5.234937 0.000000 7.314264 2.433830 6.733691 4.469163 4.723127 6.540930 1.541000 0.000000 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0.51582 0.80743 0.93621 0.87768 0.16247 0.09549 0.09904 1.17439 0.81414 0.75569 0.52209 0.81710 0.91620 0.88761 0.21095 -0.02897 0.17537 1.17437 0.81427 0.77853 0.46942 0.88960 0.85248 0.81524 0.26124 0.01610 0.22869 0.51372 0.25875 0.51217 0.25655 0.51372 0.25874 0.50752 0.22581 0.51395 0.26607 0.51462 0.27437 0.51389 0.26584 0.51461 0.27459 0.50754 0.22561 0.48769 0.17867 0.49992 0.23571 0.49154 0.19514 0.51049 0.25112 0.51150 0.24693 0.51646 0.28213 0.52113 0.25332 0.51348 0.21347 0.51997 0.25266 0.51923 0.24857 0.51949 0.24781 1.1204 4.3678 0.8171 4.5826 -114.1959 -134.3381 -128.8617 0.8909 1.9915 -4.7096 11.6027 -8.5395 -3.0632 0.8909 1.9915 -4.7096 60.2549 97.0550 61.9018 -38.7543 31.5962 57.3836 -31.1170 19.4070 29.3812 3.0490 -7399.1649 -2620.9343 -1309.6725 189.5102 -53.4914 221.5371 -200.7576 -25.2020 -193.9485 -1652.2118 -1397.9579 -658.5739 -51.5149 -4.8110 51.4485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6469999999998 AuxInfo=1/0/N:14,8,9,10,20,18,19,16,17,11,12,21,15,13,7,1,3,6,5,4,2/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2/rA:41ClNNN2N2N2CCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s3;s11;s2s4s5;s11;s3s4s6;s12;s12;s16;s17;s18s19;s1s5s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s3;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.013964 0.000000 5.053210 4.713736 0.000000 4.530594 2.381283 2.335351 0.000000 2.692400 2.323808 4.109265 2.446664 0.000000 2.691710 4.115032 2.362106 2.448273 2.423061 0.000000 6.462169 1.495727 5.210652 3.004254 3.773125 5.221117 0.000000 7.329192 2.428515 6.734918 4.473190 4.683546 6.515026 1.548552 0.000000 6.997442 2.498428 5.061412 3.183455 4.425573 5.464941 1.551370 2.538800 0.000000 6.989540 2.498875 5.062135 3.181470 4.423272 5.453185 1.551314 2.539008 2.551578 0.000000 5.344378 6.090699 1.486160 3.746890 5.112779 2.876636 6.682320 8.195905 6.520106 6.499798 0.000000 5.966181 6.808207 2.485489 4.539549 5.857068 3.696528 7.354114 8.849961 7.407722 6.877252 1.539789 0.000000 3.976810 1.364372 3.557518 1.366524 1.400922 2.752977 2.575248 3.767616 3.169505 3.167987 4.845935 5.606565 0.000000 6.523584 7.036275 2.467261 4.695126 6.253762 4.117092 7.462866 8.991082 6.993998 7.355467 1.540891 2.593865 5.874861 0.000000 3.961402 3.591221 1.365884 1.375350 2.743457 1.386088 4.374392 5.818601 4.463259 4.456524 2.531254 3.425876 2.315659 3.651361 0.000000 7.377677 7.794422 3.441325 5.516596 7.111608 5.049346 8.131877 9.642198 8.101061 7.474290 2.596721 1.417149 6.694688 3.011965 4.573749 0.000000 5.384234 6.802068 3.221364 4.779052 5.598036 3.576107 7.521455 8.925247 7.846107 7.014148 2.543733 1.420075 5.588982 3.859428 3.678152 2.441469 0.000000 8.155736 8.649327 4.645500 6.503586 7.979511 6.026355 8.965308 10.422615 9.095080 8.132125 3.890505 2.459730 7.601893 4.411665 5.634003 1.414359 2.820603 0.000000 6.405795 7.765287 4.483582 5.889327 6.663524 4.856282 8.414382 9.761933 8.867529 7.710820 3.853834 2.460994 6.646860 5.027381 4.932771 2.822939 1.411322 2.443724 0.000000 7.738581 8.639551 5.075330 6.668956 7.787711 5.951299 9.097655 10.480867 9.449080 8.244134 4.386106 2.847350 7.584659 5.255216 5.788036 2.451321 2.449469 1.413009 1.415177 0.000000 1.825504 3.511735 3.539759 2.705102 1.337711 1.347449 4.858411 5.929019 5.325260 5.318621 4.220287 4.966147 2.290195 5.422297 2.281619 6.314810 4.649042 7.202654 5.795036 6.985171 0.000000 7.276549 2.688970 7.130475 4.849965 4.730231 6.710000 2.204586 1.106276 2.783858 3.512874 8.564033 9.360017 4.001316 9.300028 6.138656 10.235758 9.451321 11.102344 10.382038 11.173031 6.008735 0.000000 8.377654 3.400707 7.329425 5.182742 5.707056 7.385234 2.184739 1.103171 2.784105 2.784513 8.811930 9.434792 4.678722 9.511150 6.555907 10.104490 9.599513 10.861493 10.392441 10.998915 6.909657 1.786149 0.000000 7.271680 2.689551 7.131058 4.849282 4.729147 6.703625 2.204534 1.106266 3.512704 2.783855 8.553393 9.070400 4.000798 9.494793 6.135489 9.894052 8.978695 10.562711 9.709436 10.479099 6.005016 1.798821 1.786038 0.000000 6.647179 2.765446 4.087243 2.520246 4.241442 4.791531 2.192535 3.500894 1.101956 2.803255 5.522834 6.459379 2.939578 5.918704 3.665602 7.121617 7.015052 8.178202 8.084386 8.617604 4.898171 3.789423 3.802046 4.363884 0.000000 6.948598 2.753021 5.570228 3.689050 4.479492 5.696097 2.199446 2.767726 1.104952 3.516974 6.971542 8.006224 3.444180 7.377990 4.869433 8.793673 8.439066 9.862622 9.546228 10.210021 5.417301 2.553478 3.113053 3.792001 1.794136 0.000000 8.083645 3.454145 5.789527 4.094105 5.494017 6.455900 2.188765 2.797422 1.105101 2.785970 7.239452 8.058890 4.202040 7.604995 5.359564 8.603223 8.574068 9.554503 9.527370 9.986232 6.388024 3.150866 2.587650 3.812739 1.794552 1.792872 0.000000 6.939047 2.755954 5.575165 3.689779 4.479289 5.681068 2.199553 2.766253 3.517030 1.104919 6.942976 7.154182 3.445307 7.960740 4.862909 7.789112 7.078822 8.302147 7.639271 8.234211 5.410251 3.790917 3.110648 2.551698 3.821484 4.369228 3.795443 0.000000 8.076144 3.454285 5.787224 4.090366 5.491614 6.444153 2.188357 2.799202 2.783540 1.105132 7.218171 7.569336 4.199856 7.936721 5.351630 8.010272 7.814484 8.636164 8.454690 8.847445 6.381426 3.814095 2.589866 3.153444 3.142247 3.794602 2.560606 1.792849 0.000000 6.635602 2.764198 4.087598 2.516447 4.236213 4.775585 2.192891 3.501223 2.805862 1.101984 5.497589 5.828803 2.935729 6.350411 3.655731 6.383227 6.046962 7.066642 6.764043 7.244116 4.888045 4.364233 3.803543 3.788443 2.606709 3.822487 3.149199 1.793789 1.794795 0.000000 4.909895 1.023296 5.544666 3.255661 2.373440 4.578536 2.174793 2.471857 3.243874 3.242844 6.850841 7.558952 2.005065 7.849724 4.320193 8.618516 7.421773 9.438739 8.358342 9.324305 3.700465 2.477768 3.563970 2.477216 3.674466 3.253792 4.151647 3.253808 4.151472 3.671509 0.000000 4.516870 6.126811 2.067247 3.934038 4.763386 2.365220 6.935628 8.388367 6.847646 6.925412 1.103391 2.153174 4.797583 2.169423 2.576729 3.410482 2.651118 4.575215 4.038667 4.829687 3.676420 8.655480 9.110319 8.699298 5.914175 7.168729 7.680445 7.299723 7.747557 6.004611 6.762739 0.000000 5.941975 4.754737 1.022702 2.450607 4.643369 3.265460 4.950484 6.498943 4.674346 4.645898 2.173761 2.918726 3.806609 2.744569 2.030355 3.502073 3.810687 4.677122 4.911703 5.277340 4.311144 6.979492 6.956034 6.966235 3.653621 5.312795 5.245710 5.273239 5.216921 3.616794 5.686689 2.991649 0.000000 7.001569 8.042082 3.431217 5.700774 7.081197 4.803982 8.530542 10.056670 8.091159 8.398832 2.186344 2.826089 6.831732 1.103820 4.559569 3.056389 4.018462 4.332699 5.056490 5.190191 6.122438 10.357902 10.597298 10.529370 7.019088 8.454594 8.708667 8.957351 8.993135 7.378751 8.819923 2.551115 3.779287 0.000000 6.359427 6.835593 2.718015 4.621129 6.057392 4.082193 7.288344 8.773099 6.670583 7.402754 2.179381 3.532595 5.708813 1.103408 3.663379 4.097596 4.672623 5.501713 5.940799 6.291577 5.277895 8.960283 9.309811 9.357073 5.609718 6.904810 7.316904 8.085531 7.989446 6.480104 7.612452 2.465526 3.032511 1.791889 0.000000 7.366357 7.215942 2.747656 4.885620 6.768897 4.813097 7.424429 8.963524 6.867390 7.181060 2.210270 2.926190 6.177163 1.106406 4.067006 2.901291 4.318727 4.270938 5.335723 5.321195 6.093204 9.348680 9.365467 9.513525 5.770880 7.352068 7.333771 7.851681 7.625890 6.149063 8.110010 3.105320 2.602776 1.786666 1.785470 0.000000 8.010303 8.097025 3.616682 5.772351 7.586559 5.543072 8.304142 9.837578 8.076246 7.685680 2.825525 2.185348 7.046282 2.674971 4.907629 1.096033 3.440885 2.170212 3.918810 3.437298 6.845164 10.408747 10.223996 10.198289 7.045441 8.755131 8.495249 8.134268 8.119932 6.584563 8.980938 3.770152 3.479573 2.715611 3.743945 2.236116 0.000000 4.322343 6.280002 3.206807 4.420301 4.800077 2.812962 7.181879 8.524064 7.588045 6.847557 2.713926 2.174556 5.018178 4.167353 3.273228 3.432371 1.096696 3.917286 2.180792 3.444988 3.757954 8.965978 9.293598 8.535736 6.825151 8.082281 8.416875 6.861611 7.751203 5.969996 6.792048 2.426443 3.990128 4.401837 4.773915 4.801663 4.345172 0.000000 9.240557 9.498645 5.497085 7.359381 8.974630 7.053142 9.693079 11.145873 9.759879 8.777884 4.772289 3.449634 8.509810 5.049000 6.565884 2.178027 3.916668 1.096080 3.438294 2.178190 8.242196 11.865201 11.504494 11.311619 8.834770 10.568841 10.124872 8.977129 9.175017 7.711308 10.326231 5.531938 5.387134 4.902794 6.147668 4.726535 2.492647 5.013341 0.000000 6.329527 8.026123 5.252213 6.373494 6.802275 5.205386 8.771055 10.025959 9.380195 8.073871 4.718481 3.450732 6.943723 5.985035 5.470831 3.918707 2.175103 3.438255 1.095795 2.180823 5.949060 10.642608 10.706608 9.858860 8.679887 10.038896 10.079486 7.861550 8.869812 7.212952 8.510989 4.730265 5.746287 6.009493 6.835195 6.365998 5.014565 2.509507 4.346093 0.000000 8.577128 9.480370 6.133755 7.615674 8.667621 6.936901 9.907444 11.240074 10.338065 8.959417 5.481876 3.943208 8.480059 6.322480 6.797789 3.444956 3.443299 2.180704 2.183100 1.095860 7.900274 11.980029 11.731849 11.170058 9.546131 11.137411 10.837863 8.862947 9.523940 7.996496 10.137249 5.902509 6.294411 6.208382 7.371078 6.343111 4.340675 4.352089 2.511551 2.515674 0.000000 0.3548423 0.1520553 0.1266264 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= 246 246 246 246 247 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 12376 LenP2D= 38420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.01D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1315.75716011309 -1315.84295984542 -0.085799732330 -1316.16431529066 -0.321355445239 -1316.17543828894 -0.011122998285 -1316.20195368833 -0.026515399388 -1316.20635802274 -0.004404334412 -1316.20656696414 -0.000208941393 -1316.20660731435 -0.000040350216 -1316.20661324335 -0.000005929001 -1316.20690443124 -0.000291187886 -1316.20690476650 -0.000000335260 -1316.20690464754 0.000000118961 -1316.20690499881 -0.000000351275 -1316.20690502022 -0.000000021410 -1316.20690502180 -0.000000001576 -1316.20690502190 -0.000000000101 -1316.20690502186 0.000000000045 -1316.20690502 17 1.311041455346e+03 -6.601703175890e+03 2.215924736903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40796293e-01 1.71841498e+00 3.21491171e-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 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009959599 -0.037705126 -0.004994019 -0.003113788 0.008072039 -0.000545093 -0.003478452 -0.019349792 -0.003375239 0.001501349 -0.006415515 0.000076708 0.000584323 0.004032311 0.000166167 0.000375440 0.008525321 0.000190520 -0.000438365 -0.011494535 -0.000726431 0.002203548 0.002298637 0.000841723 -0.006534255 0.005230439 -0.007442120 -0.009919018 0.004672261 0.002413061 0.004766814 -0.005912337 -0.008258291 0.002578280 -0.005788411 -0.009669229 -0.014812537 -0.008670090 -0.004705657 -0.002444779 -0.001066671 -0.007104079 0.015921900 -0.006200280 0.002439313 0.000365600 0.005981144 -0.001295391 0.002018391 -0.008989747 -0.001854932 -0.002504965 0.009128819 0.003183265 -0.001431942 -0.008657751 0.005232636 -0.005815824 -0.000579098 0.009069623 0.015080376 0.052509428 0.007733207 0.001734361 -0.003550625 -0.006150258 0.000537877 0.004948570 0.000446227 -0.002164516 -0.004169365 0.005605625 -0.001989984 -0.001389908 0.001790533 0.004801177 -0.004669527 -0.002850988 0.004667331 0.005788888 0.003406275 0.002281263 -0.005073611 0.004675413 0.005591685 0.005958188 0.000651853 -0.000518513 -0.001212740 -0.002756134 -0.005196378 0.000189948 -0.001760585 0.005600077 0.014604243 0.009570708 0.004204176 0.000176867 0.000743637 -0.003910164 -0.000701601 -0.000110327 0.003436175 -0.001212366 -0.002261263 0.001247646 0.005985271 0.003247516 0.000000831 0.004707627 -0.002427263 0.000882513 -0.000420613 -0.001808622 -0.002093705 0.004374373 0.002112774 -0.001040482 -0.003988454 0.002223998 -0.003013867 0.000033786 0.004275139 0.052509428 0.008032523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1316.21755621585 -1316.21757461284 -0.000018396982 -1316.21757465178 -0.000000038946 -1316.21757466926 -0.000000017480 -1316.21757469031 -0.000000021048 -1316.21757469117 -0.000000000861 -1316.21757469124 -0.000000000070 -1316.21757469128 -0.000000000039 -1316.21757469 8 1.310709360245e+03 -6.569628134724e+03 2.199972220316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692948 -14.034223 -14.030618 -14.005104 -14.004897 -14.002215 -10.018316 -10.018186 -10.016779 -9.962885 -9.951067 -9.916560 -9.908798 -9.908172 -9.907624 -9.906602 -9.902364 -9.899522 -9.898324 -9.884782 -9.884419 -9.172026 -6.997843 -6.984598 -6.983163 -0.959106 -0.894672 -0.871551 -0.823585 -0.809034 -0.776728 -0.752465 -0.728158 -0.715057 -0.675474 -0.662540 -0.634486 -0.621951 -0.610378 -0.600301 -0.581758 -0.546126 -0.542880 -0.524103 -0.515292 -0.485836 -0.470765 -0.456503 -0.432525 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3.317361 3.339502 3.635616 3.604040 3.263159 3.964190 4.083903 16.518996 16.516099 16.584288 34.872154 57.408097 57.395515 57.399786 57.399263 57.416898 57.412624 57.406574 57.403928 57.398776 57.383837 57.397766 57.385020 57.381122 57.396510 57.381362 80.072888 80.071542 80.073669 80.071876 80.070637 561.955797 1.310709360245D+03 PT5716S 2017-10-15T19:49:54.000+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 Cl N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.041510 -0.391200 -0.322064 -0.151627 -0.045567 -0.054037 0.341785 -0.770864 -0.724214 -0.723101 -0.240164 0.521837 0.110284 -0.744545 0.121362 -0.401828 -0.405233 -0.244956 -0.238364 -0.244557 -0.299944 0.227534 0.231280 0.227539 0.266667 0.219985 0.211003 0.220269 0.210796 0.266852 0.333643 0.264371 0.313318 0.238389 0.241569 0.201408 0.225551 0.273047 0.227364 0.232199 0.232705 0.00000 -14.00221 -10.01832 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22.62939 22.63537 22.64450 22.67467 22.68228 22.77865 31.47497 31.49360 31.51488 31.54405 31.58236 217.75197 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 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0.17512 0.18848 0.12025 1.17439 0.81403 0.75354 0.56464 0.82765 0.91743 0.86705 0.18943 0.18304 0.09871 1.17441 0.81413 0.75476 0.52622 0.82529 0.91270 0.86616 0.19148 0.10603 0.06413 1.17442 0.81413 0.75519 0.52824 0.81683 0.91318 0.87327 0.13145 0.10703 0.12305 1.17442 0.81417 0.75569 0.53436 0.82679 0.89369 0.88093 0.19348 -0.00194 0.16816 1.17442 0.81425 0.77043 0.51099 0.89092 0.82832 0.80392 0.26321 0.02149 0.21687 0.50981 0.26784 0.50973 0.26241 0.50981 0.26766 0.50749 0.23073 0.51043 0.27659 0.51051 0.28308 0.51041 0.27648 0.51049 0.28335 0.50739 0.23007 0.48963 0.17468 0.50971 0.21873 0.49052 0.19557 0.50843 0.25658 0.50932 0.25112 0.51166 0.28929 0.51749 0.25448 0.51259 0.21884 0.51628 0.26008 0.51589 0.25545 0.51589 0.25478 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 Cl N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.026811 -0.381789 -0.325694 -0.135969 -0.022202 -0.032352 0.308006 -0.747383 -0.698318 -0.697336 -0.225196 0.484180 0.101444 -0.731027 0.118243 -0.399917 -0.389907 -0.235319 -0.236795 -0.239750 -0.294827 0.222354 0.227859 0.222532 0.261784 0.212988 0.206413 0.213107 0.206160 0.262542 0.335693 0.271560 0.313908 0.234982 0.239568 0.199047 0.228028 0.268579 0.223632 0.228659 0.229326 0.00000 4.70454971e-01 1.92306254e+00 4.30399473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1958 4.8879 1.0940 5.1496 -112.8517 -138.1877 -129.5579 -0.1690 1.7381 -6.9862 14.0140 -11.3219 -2.6921 -0.1690 1.7381 -6.9862 50.9233 107.0153 74.0883 -39.9356 43.3628 62.5268 -32.2041 19.0914 38.0544 4.5882 -7693.5672 -2695.2064 -1369.4791 192.6328 -26.1572 292.6344 -277.8375 30.9824 -256.8999 -1701.6549 -1465.4967 -683.6305 -67.0268 30.9306 84.6096 0 -1316.2175747 7.403E-9 4.745E-6 10.4190995,-8.4175872,-2.0015122,-0.1256107,1.2922461,-5.1940749 C01 [X(C15H20Cl1N5)] 0.470455 1.9230625 0.4303995 @ 0.000001714 -0.000008577 -0.000002300 -0.000003041 -0.000011208 -0.000003134 0.000012223 -0.000004539 -0.000000151 -0.000002887 -0.000007758 -0.000000258 0.000007375 -0.000009459 -0.000000797 0.000002006 -0.000008799 0.000002039 0.000002274 0.000014314 0.000001998 -0.000011476 0.000005776 -0.000003286 0.000002690 -0.000001645 0.000006507 0.000007094 -0.000000614 -0.000005192 -0.000013856 -0.000001314 -0.000009194 0.000000070 -0.000001398 0.000003520 0.000000509 0.000013550 -0.000001099 0.000000548 -0.000005402 0.000007057 0.000002291 0.000010771 -0.000003176 -0.000001932 0.000000328 0.000000043 0.000002736 -0.000008443 -0.000002694 -0.000001100 -0.000003438 0.000005117 0.000002642 -0.000003679 0.000003566 -0.000002668 -0.000002936 -0.000000162 0.000001116 0.000016255 -0.000001348 0.000002349 0.000002982 -0.000002063 0.000001217 0.000005648 0.000000111 0.000001844 0.000002074 0.000001018 -0.000001310 0.000003669 -0.000000743 -0.000001136 0.000003747 -0.000002696 -0.000001348 0.000006083 -0.000000593 -0.000001909 0.000000414 0.000001451 -0.000000540 0.000004091 0.000001165 -0.000001798 0.000001056 0.000001414 0.000000887 0.000004968 -0.000000332 0.000004149 0.000004702 0.000001806 -0.000005204 0.000000371 0.000004522 -0.000003278 -0.000003584 0.000000602 -0.000000166 0.000001244 -0.000001562 0.000000474 -0.000000023 -0.000001331 -0.000001867 -0.000003788 -0.000002399 0.000001459 -0.000002417 -0.000001278 -0.000002105 -0.000003121 0.000002456 0.000000753 -0.000005315 -0.000000188 -0.000000801 -0.000004584 0.000001584 285.6469999999998 AuxInfo=1/0/N:14,8,9,10,20,18,19,16,17,11,12,21,15,13,7,1,3,6,5,4,2/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2/rA:41ClNNN2N2N2CCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s3;s11;s2s4s5;s11;s3s4s6;s12;s12;s16;s17;s18s19;s1s5s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s3;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000183323 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H20ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.6469999999998 0 1 AuxInfo=1/0/N:14,8,9,10,20,18,19,16,17,11,12,21,15,13,7,1,3,6,5,4,2/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2/rA:41ClNNN2N2N2CCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s3;s11;s2s4s5;s11;s3s4s6;s12;s12;s16;s17;s18s19;s1s5s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s3;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4573.inp" -scrdir="/scratch/" chk=000183323-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183323 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000142 0.000042 0.085656 0.026890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.998830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1742.7289564743 258 596 258 81 81 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 41 41 41 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 0 285.6469999999998 AuxInfo=1/0/N:14,8,9,10,20,18,19,16,17,11,12,21,15,13,7,1,3,6,5,4,2/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2/rA:41ClNNN2N2N2CCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s3;s11;s2s4s5;s11;s3s4s6;s12;s12;s16;s17;s18s19;s1s5s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s3;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.013965 0.000000 5.053210 4.713737 0.000000 4.530593 2.381284 2.335351 0.000000 2.692400 2.323808 4.109265 2.446664 0.000000 2.691709 4.115032 2.362106 2.448273 2.423060 0.000000 6.462168 1.495727 5.210652 3.004254 3.773125 5.221117 0.000000 7.329193 2.428515 6.734919 4.473191 4.683547 6.515026 1.548552 0.000000 6.997442 2.498429 5.061412 3.183456 4.425574 5.464941 1.551371 2.538800 0.000000 6.989540 2.498875 5.062135 3.181471 4.423272 5.453185 1.551313 2.539008 2.551578 0.000000 5.344377 6.090699 1.486160 3.746890 5.112779 2.876636 6.682320 8.195906 6.520107 6.499799 0.000000 5.966181 6.808208 2.485489 4.539549 5.857068 3.696528 7.354114 8.849961 7.407722 6.877252 1.539789 0.000000 3.976811 1.364372 3.557518 1.366525 1.400923 2.752977 2.575247 3.767616 3.169505 3.167986 4.845935 5.606565 0.000000 6.523584 7.036276 2.467261 4.695126 6.253762 4.117093 7.462866 8.991082 6.993998 7.355468 1.540891 2.593864 5.874861 0.000000 3.961402 3.591221 1.365885 1.375349 2.743457 1.386088 4.374391 5.818601 4.463259 4.456524 2.531254 3.425876 2.315659 3.651361 0.000000 7.377677 7.794422 3.441324 5.516596 7.111608 5.049346 8.131876 9.642198 8.101060 7.474290 2.596722 1.417150 6.694688 3.011965 4.573748 0.000000 5.384234 6.802068 3.221363 4.779052 5.598037 3.576107 7.521454 8.925247 7.846107 7.014148 2.543733 1.420075 5.588983 3.859428 3.678152 2.441468 0.000000 8.155735 8.649327 4.645500 6.503585 7.979511 6.026355 8.965307 10.422615 9.095080 8.132125 3.890505 2.459731 7.601893 4.411665 5.634002 1.414359 2.820603 0.000000 6.405795 7.765287 4.483581 5.889326 6.663524 4.856281 8.414381 9.761933 8.867529 7.710819 3.853834 2.460995 6.646860 5.027381 4.932771 2.822938 1.411322 2.443724 0.000000 7.738581 8.639552 5.075330 6.668957 7.787712 5.951299 9.097655 10.480867 9.449080 8.244135 4.386106 2.847350 7.584659 5.255217 5.788036 2.451321 2.449469 1.413009 1.415177 0.000000 1.825505 3.511735 3.539758 2.705101 1.337711 1.347448 4.858410 5.929019 5.325259 5.318621 4.220287 4.966147 2.290195 5.422297 2.281619 6.314810 4.649042 7.202653 5.795036 6.985171 0.000000 7.276549 2.688969 7.130475 4.849966 4.730231 6.710000 2.204587 1.106276 2.783858 3.512875 8.564033 9.360017 4.001316 9.300028 6.138656 10.235758 9.451321 11.102344 10.382038 11.173031 6.008734 0.000000 8.377654 3.400707 7.329425 5.182742 5.707056 7.385233 2.184739 1.103171 2.784105 2.784513 8.811930 9.434791 4.678721 9.511150 6.555906 10.104490 9.599512 10.861492 10.392440 10.998914 6.909656 1.786150 0.000000 7.271680 2.689551 7.131058 4.849282 4.729147 6.703624 2.204534 1.106267 3.512705 2.783855 8.553394 9.070400 4.000797 9.494794 6.135488 9.894052 8.978695 10.562711 9.709436 10.479099 6.005016 1.798822 1.786038 0.000000 6.647180 2.765447 4.087243 2.520246 4.241443 4.791531 2.192535 3.500894 1.101956 2.803256 5.522834 6.459379 2.939578 5.918705 3.665602 7.121617 7.015052 8.178201 8.084386 8.617604 4.898171 3.789423 3.802045 4.363885 0.000000 6.948598 2.753020 5.570227 3.689049 4.479492 5.696097 2.199446 2.767726 1.104951 3.516973 6.971541 8.006224 3.444179 7.377990 4.869433 8.793672 8.439066 9.862621 9.546227 10.210020 5.417300 2.553478 3.113052 3.792001 1.794136 0.000000 8.083645 3.454145 5.789527 4.094105 5.494017 6.455900 2.188765 2.797422 1.105100 2.785970 7.239452 8.058890 4.202039 7.604995 5.359563 8.603223 8.574068 9.554503 9.527370 9.986232 6.388023 3.150866 2.587650 3.812740 1.794551 1.792871 0.000000 6.939048 2.755954 5.575165 3.689779 4.479290 5.681068 2.199553 2.766254 3.517030 1.104918 6.942976 7.154182 3.445307 7.960740 4.862909 7.789112 7.078822 8.302147 7.639270 8.234211 5.410251 3.790918 3.110648 2.551699 3.821484 4.369228 3.795443 0.000000 8.076144 3.454285 5.787224 4.090366 5.491614 6.444153 2.188356 2.799202 2.783540 1.105133 7.218171 7.569336 4.199855 7.936721 5.351629 8.010272 7.814484 8.636163 8.454690 8.847445 6.381426 3.814095 2.589866 3.153444 3.142247 3.794601 2.560606 1.792849 0.000000 6.635603 2.764198 4.087597 2.516447 4.236214 4.775585 2.192890 3.501223 2.805862 1.101985 5.497589 5.828802 2.935729 6.350411 3.655730 6.383227 6.046961 7.066641 6.764043 7.244116 4.888045 4.364234 3.803543 3.788444 2.606708 3.822487 3.149199 1.793789 1.794795 0.000000 4.909894 1.023295 5.544665 3.255660 2.373440 4.578535 2.174793 2.471858 3.243875 3.242844 6.850841 7.558951 2.005064 7.849724 4.320192 8.618515 7.421772 9.438739 8.358341 9.324305 3.700464 2.477769 3.563970 2.477217 3.674466 3.253792 4.151647 3.253809 4.151473 3.671510 0.000000 4.516870 6.126812 2.067247 3.934037 4.763386 2.365221 6.935628 8.388368 6.847646 6.925413 1.103390 2.153174 4.797583 2.169423 2.576730 3.410482 2.651118 4.575215 4.038668 4.829688 3.676420 8.655481 9.110319 8.699299 5.914175 7.168728 7.680444 7.299723 7.747558 6.004611 6.762739 0.000000 5.941974 4.754737 1.022701 2.450607 4.643369 3.265460 4.950483 6.498943 4.674346 4.645898 2.173761 2.918726 3.806608 2.744570 2.030355 3.502073 3.810687 4.677122 4.911703 5.277341 4.311143 6.979492 6.956034 6.966235 3.653620 5.312794 5.245710 5.273239 5.216921 3.616793 5.686688 2.991649 0.000000 7.001569 8.042083 3.431217 5.700774 7.081197 4.803982 8.530541 10.056670 8.091158 8.398832 2.186343 2.826088 6.831732 1.103819 4.559569 3.056389 4.018462 4.332698 5.056489 5.190191 6.122437 10.357902 10.597298 10.529370 7.019087 8.454593 8.708667 8.957350 8.993134 7.378750 8.819922 2.551115 3.779287 0.000000 6.359428 6.835594 2.718016 4.621129 6.057392 4.082194 7.288344 8.773100 6.670583 7.402755 2.179381 3.532595 5.708814 1.103409 3.663379 4.097596 4.672624 5.501713 5.940799 6.291578 5.277895 8.960283 9.309811 9.357074 5.609718 6.904810 7.316904 8.085531 7.989446 6.480104 7.612451 2.465526 3.032511 1.791889 0.000000 7.366357 7.215943 2.747656 4.885620 6.768897 4.813098 7.424428 8.963524 6.867390 7.181060 2.210271 2.926191 6.177163 1.106406 4.067006 2.901291 4.318728 4.270938 5.335723 5.321196 6.093204 9.348680 9.365466 9.513526 5.770880 7.352067 7.333771 7.851680 7.625890 6.149062 8.110009 3.105320 2.602776 1.786666 1.785469 0.000000 8.010303 8.097026 3.616682 5.772352 7.586560 5.543073 8.304142 9.837579 8.076246 7.685680 2.825526 2.185349 7.046282 2.674971 4.907629 1.096033 3.440885 2.170211 3.918810 3.437298 6.845165 10.408747 10.223996 10.198290 7.045441 8.755131 8.495249 8.134268 8.119932 6.584562 8.980938 3.770152 3.479574 2.715611 3.743946 2.236118 0.000000 4.322343 6.280003 3.206808 4.420302 4.800078 2.812962 7.181879 8.524065 7.588045 6.847558 2.713926 2.174555 5.018179 4.167353 3.273229 3.432371 1.096696 3.917285 2.180792 3.444988 3.757955 8.965979 9.293598 8.535737 6.825151 8.082281 8.416875 6.861611 7.751203 5.969996 6.792048 2.426443 3.990128 4.401837 4.773916 4.801664 4.345173 0.000000 9.240557 9.498646 5.497085 7.359381 8.974631 7.053142 9.693079 11.145874 9.759880 8.777885 4.772289 3.449635 8.509810 5.049000 6.565884 2.178027 3.916668 1.096080 3.438294 2.178190 8.242196 11.865202 11.504494 11.311620 8.834770 10.568841 10.124873 8.977129 9.175018 7.711308 10.326231 5.531939 5.387135 4.902793 6.147668 4.726536 2.492647 5.013341 0.000000 6.329527 8.026124 5.252213 6.373494 6.802276 5.205386 8.771055 10.025960 9.380196 8.073871 4.718481 3.450732 6.943724 5.985035 5.470831 3.918706 2.175104 3.438254 1.095794 2.180823 5.949061 10.642609 10.706608 9.858860 8.679887 10.038896 10.079487 7.861550 8.869813 7.212953 8.510989 4.730266 5.746287 6.009492 6.835195 6.365999 5.014565 2.509507 4.346092 0.000000 8.577127 9.480370 6.133755 7.615673 8.667621 6.936901 9.907443 11.240074 10.338065 8.959417 5.481876 3.943208 8.480058 6.322480 6.797788 3.444956 3.443299 2.180704 2.183100 1.095860 7.900274 11.980029 11.731848 11.170058 9.546131 11.137410 10.837863 8.862946 9.523939 7.996495 10.137249 5.902510 6.294411 6.208382 7.371078 6.343112 4.340675 4.352088 2.511551 2.515673 0.000000 C15H20ClN5 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 0 285.6469999999998 AuxInfo=1/0/N:14,8,9,10,20,18,19,16,17,11,12,21,15,13,7,1,3,6,5,4,2/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2/rA:41ClNNN2N2N2CCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s3;s11;s2s4s5;s11;s3s4s6;s12;s12;s16;s17;s18s19;s1s5s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s3;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3548422 0.1520553 0.1266264 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= 14535 NPrTT= 72890 LenC2= 12376 LenP2D= 38420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.01D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1315.78935778150 -1315.85975034645 -0.070392564950 -1316.17486279059 -0.315112444149 -1316.18681145643 -0.011948665834 -1316.21305441563 -0.026242959199 -1316.21711016866 -0.004055753034 -1316.21736947026 -0.000259301597 -1316.21740867853 -0.000039208273 -1316.21741674705 -0.000008068517 -1316.21759025398 -0.000173506931 -1316.21759073764 -0.000000483661 -1316.21759058233 0.000000155316 -1316.21759103144 -0.000000449110 -1316.21759105815 -0.000000026710 -1316.21759105948 -0.000000001333 -1316.21759105958 -0.000000000102 -1316.21759105963 -0.000000000050 -1316.21759106 17 1.310709254015e+03 -6.569627783876e+03 2.199971982328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863181. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 4.18D+02 1.05D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.60D+02 3.31D+00. 123 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 5.55D-01 1.84D-01. 123 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 7.73D-04 4.31D-03. 75 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.54D-07 2.90D-05. 10 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.23D-11 3.34D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.38D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 580 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.038 10.203 217.667 -0.305 -13.681 167.523 416.607 37.500 411.136 -14.069 -45.568 294.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3692.400S 2017-10-15T20:05:27.000+02:00 -100.69296 -14.03423 -14.03062 -14.00510 -14.00490 -14.00222 -10.01831 -10.01819 -10.01678 -9.96289 -9.95106 -9.91655 -9.90880 -9.90817 -9.90762 -9.90660 -9.90236 -9.89953 -9.89832 -9.88479 -9.88442 -9.17203 -6.99785 -6.98461 -6.98317 -0.95911 -0.89467 -0.87155 -0.82359 -0.80904 -0.77673 -0.75247 -0.72816 -0.71506 -0.67547 -0.66254 -0.63449 -0.62196 -0.61038 -0.60030 -0.58176 -0.54612 -0.54288 -0.52410 -0.51529 -0.48584 -0.47077 -0.45651 -0.43253 -0.42441 -0.42107 -0.41309 -0.40559 -0.40129 -0.39109 -0.38961 -0.38604 -0.37334 -0.36057 -0.35543 -0.34941 -0.34467 -0.33854 -0.33337 -0.32915 -0.32637 -0.32313 -0.32172 -0.31379 -0.30299 -0.29950 -0.29743 -0.29356 -0.26143 -0.25121 -0.23065 -0.22746 -0.21940 -0.21847 -0.21192 -0.20794 -0.05971 -0.04855 -0.03949 -0.03671 -0.00644 0.06048 0.06601 0.06800 0.08043 0.08733 0.09116 0.09925 0.10671 0.11212 0.11583 0.11927 0.12013 0.12978 0.13294 0.13899 0.14623 0.15325 0.15647 0.15765 0.15972 0.16557 0.16728 0.17237 0.17657 0.18068 0.18676 0.18793 0.19574 0.20281 0.20725 0.21605 0.22008 0.23099 0.23590 0.24452 0.24764 0.25093 0.25883 0.26483 0.26831 0.27575 0.27935 0.28425 0.29104 0.29744 0.30737 0.31374 0.31440 0.32211 0.32497 0.32709 0.33716 0.34089 0.35107 0.35983 0.36736 0.36919 0.37093 0.37539 0.37837 0.38234 0.38943 0.39436 0.40042 0.40513 0.41173 0.41303 0.41718 0.42080 0.42971 0.43108 0.43727 0.44714 0.47316 0.48320 0.48370 0.49693 0.49951 0.50182 0.51530 0.54839 0.56576 0.57207 0.57915 0.60279 0.60815 0.62144 0.62259 0.63938 0.64250 0.65186 0.66216 0.67397 0.69857 0.70925 0.71737 0.72697 0.72857 0.73562 0.74239 0.76353 0.76515 0.80514 0.81562 0.82091 0.84005 0.84618 0.87731 0.90165 0.90906 0.92411 0.94174 0.94966 0.96130 0.96786 0.98842 1.00789 1.01919 1.03911 1.04508 1.05709 1.06397 1.07234 1.08739 1.09694 1.10856 1.11740 1.13031 1.13410 1.15102 1.16366 1.17709 1.18670 1.21269 1.23550 1.24973 1.25932 1.28055 1.30872 1.32217 1.35857 1.36356 1.43346 1.45873 1.48822 1.53227 1.58937 5.88684 5.90897 5.91791 8.84702 22.31737 22.40086 22.44252 22.45117 22.51257 22.53900 22.55461 22.58932 22.62593 22.62939 22.63538 22.64449 22.67467 22.68228 22.77866 31.47497 31.49359 31.51488 31.54404 31.58235 217.75196 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 Cl N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.026778 -0.381778 -0.325593 -0.136032 -0.022258 -0.032422 0.308203 -0.747409 -0.698410 -0.697565 -0.224938 0.484341 0.101652 -0.731002 0.117764 -0.400058 -0.389955 -0.235315 -0.236860 -0.239733 -0.294737 0.222363 0.227878 0.222530 0.261803 0.213003 0.206430 0.213148 0.206197 0.262600 0.335704 0.271456 0.313926 0.234965 0.239580 0.199056 0.228009 0.268603 0.223631 0.228688 0.229318 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 Cl N N N N N C C C C C C C C C C C C C C C -0.026778 -0.046074 -0.011667 -0.136032 -0.022258 -0.032422 0.308203 -0.074639 -0.017174 -0.015621 0.046518 0.484341 0.101652 -0.057402 0.117764 -0.172050 -0.121353 -0.011684 -0.008172 -0.010415 -0.294737 0.00000 2.77785144e-01 -1.99840470e+00 1.82791574e-01 2.59037655e+02 1.02028669e+01 2.17666687e+02 -3.04612221e-01 -1.36812784e+01 1.67522802e+02 -12.7615 -3.0869 -0.0007 0.0005 0.0019 5.9002 7.8343 22.8807 27.5355 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.8338 22.4738 27.1644 45.4332 70.5841 81.4057 119.8323 126.7006 159.0065 176.9973 196.3236 205.7552 209.2317 223.9051 241.0359 261.7753 264.3978 279.5713 301.9824 316.3272 337.5189 343.1623 376.7014 400.4198 401.5263 430.7328 457.0806 467.4855 510.8194 552.4600 569.0647 584.5382 598.2861 616.1843 624.5880 644.0356 701.4747 702.9808 708.3927 751.9913 765.9916 785.1753 789.8346 856.1526 859.1376 884.4468 891.2577 914.7429 925.5156 928.5692 951.2270 974.1806 982.6117 990.2695 1000.5603 1012.4634 1023.6273 1033.0127 1035.4284 1044.6001 1065.9110 1110.2348 1120.8219 1173.6330 1177.4519 1193.3063 1213.6144 1228.0394 1234.7675 1243.5721 1261.7786 1300.0832 1311.2142 1342.2669 1351.3391 1368.8896 1373.7101 1386.4700 1391.3765 1395.6233 1412.6997 1443.3824 1450.4347 1458.1855 1467.7548 1471.7964 1473.1646 1474.9785 1481.6625 1485.0403 1485.7078 1501.9470 1513.4543 1540.6237 1585.2065 1594.2107 1613.2627 2977.0172 2984.8768 2984.9199 2989.1644 3048.2949 3069.6770 3080.4637 3080.5953 3084.5420 3096.5808 3099.4231 3104.8415 3108.5910 3121.2416 3126.6071 3137.6672 3147.4461 3163.2697 3535.6948 3544.5872 4.0695 4.8447 4.7790 3.4615 4.1350 3.8415 5.7413 5.1086 7.9400 7.0596 3.1444 1.2046 3.2347 3.3987 2.9312 1.1270 1.1249 1.0805 2.8653 4.0495 2.4410 5.2366 2.7475 5.5365 2.9425 3.8273 3.0812 3.2855 3.3537 3.7209 2.5116 1.2033 1.6305 6.2779 4.9185 6.8889 5.4890 4.9198 2.2469 3.0544 2.9041 5.0943 3.3731 3.5641 1.4084 2.4936 5.7862 1.6937 1.6656 1.4128 1.2058 3.0314 1.4000 5.5227 1.3271 2.4707 2.5478 1.3930 1.5730 1.7416 2.2899 1.8909 3.0572 1.1103 2.6639 1.1187 2.6112 2.5997 3.0439 5.9255 4.0719 1.5047 1.6745 2.3366 1.4474 1.2061 1.2015 4.1415 1.2895 1.2528 1.5714 2.1301 1.0482 3.3028 1.0773 1.0762 1.0500 1.1681 1.2834 1.0547 1.5980 1.1647 1.7394 7.0251 7.0774 5.9785 5.9363 1.0363 1.0354 1.0375 1.0361 1.0857 1.1005 1.1001 1.0963 1.0996 1.0982 1.1004 1.1000 1.0995 1.0845 1.0879 1.0920 1.0963 1.1016 1.0763 1.0765 0.0003 0.0014 0.0021 0.0042 0.0121 0.0150 0.0486 0.0483 0.1183 0.1303 0.0714 0.0300 0.0834 0.1004 0.1003 0.0455 0.0463 0.0498 0.1540 0.2387 0.1638 0.3633 0.2297 0.5230 0.2795 0.4184 0.3793 0.4230 0.5156 0.6691 0.4792 0.2422 0.3439 1.4044 1.1305 1.6835 1.5914 1.4325 0.6643 1.0177 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