Gaussian 09 GINC-KIMIK2068 CBGUSER 000267019 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 458.04089999999974 0 1 AuxInfo=1/0/N:11,12,13,22,23,26,27,24,25,18,19,16,17,28,29,20,21,14,15,3,4,1,2,9,10,7,8,5,6/E:(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,25.2,28.1,29.1/rA:45ClClClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;s11;s11;s5s7s12;s6s8s13;;;s9s16;s10s17;s1s16;s2s17;s16;s17;s20;s21;s22;s23;s3s24s26;s4s25s27;s11;s11;s12;s12;s13;s13;s7;s8;s18;s19;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5622.inp" -scrdir="/scratch/" chk=000267019.chk nprocshared=4 mem=3GB #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 000267019 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 35 35 35 35 16 16 14 14 14 14 12 12 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 20 21 28 29 14 15 9 14 36 10 15 37 18 19 12 13 30 31 14 32 33 15 34 35 18 20 22 19 21 23 38 39 24 25 26 40 27 41 28 42 29 43 28 44 29 45 1.7237 1.7237 1.7213 1.7232 1.2089 1.2055 1.3694 1.4321 1.0269 1.3665 1.4342 1.0339 1.3052 1.3058 1.5356 1.5339 1.1111 1.111 1.5157 1.1137 1.1113 1.5172 1.1122 1.1141 1.4752 1.406 1.4075 1.475 1.4054 1.4073 1.1007 1.1012 1.3956 1.3962 1.396 1.095 1.3961 1.0945 1.397 1.0919 1.3965 1.0912 1.3978 1.0911 1.3976 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 10 10 15 7 8 12 12 12 13 13 30 11 11 11 14 14 32 11 11 11 15 15 34 5 5 7 6 6 8 18 18 20 19 19 21 9 9 16 10 10 17 1 1 16 2 2 17 16 16 26 17 17 27 20 20 28 21 21 29 22 22 28 23 23 29 3 3 24 4 4 25 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 36 36 15 37 37 18 19 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 7 12 12 8 13 13 20 22 22 21 23 23 16 38 38 17 39 39 16 24 24 17 25 25 26 40 40 27 41 41 28 42 42 29 43 43 28 44 44 29 45 45 24 26 26 25 27 27 117.546 121.5265 120.878 118.4254 121.6231 119.9493 119.7106 119.4924 114.2541 108.4856 109.5176 109.5236 108.3013 106.4772 112.3273 109.1531 109.0885 110.6002 109.8585 105.5802 111.3057 109.6194 109.5302 108.1772 112.8329 105.155 122.1153 125.7085 112.1525 123.3708 124.6368 111.9825 120.4321 121.231 118.3358 120.4125 121.1211 118.4647 117.5005 126.6863 115.8132 117.4373 126.9418 115.6209 119.8019 118.1306 122.0647 119.9842 118.0729 121.9383 120.7492 119.3077 119.9412 120.7211 119.2643 120.012 117.8302 121.0505 121.1187 117.8397 121.0229 121.1372 119.057 120.4472 120.4955 118.9788 120.4746 120.5464 118.8628 119.1784 121.9587 118.823 119.1274 122.0493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 36 9 9 36 36 15 37 10 10 37 37 7 7 8 8 13 13 13 30 30 30 31 31 31 12 12 12 30 30 30 31 31 31 11 11 32 32 33 33 11 11 34 34 35 35 20 20 22 22 18 18 22 22 18 18 20 20 21 21 23 23 19 19 23 23 19 19 21 21 1 1 16 16 2 2 17 17 16 16 40 40 17 17 41 41 20 20 42 42 21 21 43 43 22 22 44 44 23 23 45 45 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 9 9 14 14 14 14 10 10 15 15 15 15 18 18 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 18 18 5 12 5 12 19 19 6 13 6 13 16 38 17 39 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 5 7 5 7 5 7 6 8 6 8 6 8 9 38 9 38 1 24 1 24 26 40 26 40 10 39 10 39 2 25 2 25 27 41 27 41 28 42 28 42 29 43 29 43 28 44 28 44 29 45 29 45 3 26 3 26 4 27 4 27 3 24 3 24 4 25 4 25 179.766 -2.7689 -2.3814 175.9434 -179.8637 -1.5389 -176.8291 2.6218 -4.5694 174.338 175.9702 -5.1224 -179.632 0.3627 -179.9805 -0.0743 52.1492 -70.8952 174.2032 174.6369 51.5924 -63.3092 -69.5269 167.4287 52.5271 51.2219 170.8587 -74.248 -70.6982 48.9386 163.832 173.5646 -66.7987 48.0947 8.303 -169.9496 130.5304 -47.7222 -113.3125 68.4349 79.3514 -99.5395 -41.1384 139.9706 -157.0384 24.0707 -146.4716 33.5331 33.917 -146.0783 1.6927 -178.9191 -178.6848 0.7034 178.9413 -1.5732 -0.678 178.8074 -141.6331 38.4501 38.8562 -141.0607 2.2939 -178.5045 -178.1825 1.0191 178.6347 -1.9487 -0.8853 178.5313 179.1752 -0.5446 -0.2228 -179.9426 178.7898 -1.0498 -0.4265 179.734 0.1848 179.9975 -179.2974 0.5153 0.1801 -179.9934 -179.2321 0.5944 179.8103 -0.3002 -0.47 179.4194 179.8491 -0.3191 -0.3116 179.5203 -179.7918 0.3191 0.3957 -179.4935 -179.7286 0.4401 0.445 -179.3863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 270 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 45 45 45 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= 24753 NPrTT= 122918 LenC2= 18791 LenP2D= 54718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.71D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00301 0.00396 0.00585 0.00755 0.00810 0.01306 0.01420 0.01575 0.01677 0.01711 0.01746 0.01908 0.01974 0.02007 0.02039 0.02068 0.02074 0.02089 0.02097 0.02108 0.02123 0.02127 0.02128 0.02131 0.02133 0.02137 0.02138 0.02160 0.02229 0.02521 0.02781 0.03532 0.03655 0.03761 0.03980 0.04113 0.04542 0.04854 0.05423 0.05534 0.06484 0.08686 0.09244 0.09560 0.12827 0.12910 0.13135 0.15443 0.15750 0.15954 0.15971 0.15998 0.16000 0.16000 0.16002 0.16005 0.16132 0.18141 0.20462 0.21346 0.21979 0.22197 0.22308 0.22349 0.22403 0.22441 0.23509 0.24249 0.24428 0.24682 0.24760 0.24815 0.24961 0.24997 0.25000 0.25023 0.25106 0.25379 0.25691 0.26167 0.26655 0.28187 0.29739 0.30180 0.31739 0.31905 0.32210 0.32372 0.32451 0.32484 0.32585 0.32709 0.33137 0.33235 0.33415 0.33585 0.33610 0.34248 0.34300 0.34603 0.34678 0.34694 0.34726 0.35160 0.35209 0.40326 0.40454 0.41427 0.41599 0.41824 0.42029 0.42455 0.43334 0.44597 0.45180 0.45267 0.45461 0.45976 0.46117 0.46217 0.46405 0.49217 0.51249 0.52569 0.65769 0.67091 0.86679 1.01818 RFO step: Lambda=-7.97772805D-09. 1 2 3 0.00372451 0.00000620 0.00000000 0.00000370 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.45816 3.45960 3.43241 3.43553 2.38346 2.37717 2.61116 2.65966 1.95101 2.60472 2.67075 1.95328 2.49028 2.49231 2.92468 2.94618 2.08814 2.08733 2.89786 2.09463 2.09528 2.88995 2.08648 2.08474 2.77105 2.68421 2.69734 2.77286 2.68420 2.69879 2.08924 2.08830 2.65893 2.65980 2.65366 2.06762 2.65447 2.06819 2.65964 2.06400 2.65940 2.06404 2.66827 2.06582 2.66818 2.06581 2.10916 2.10465 2.06892 2.11321 2.10779 2.05979 2.04728 2.04620 2.00865 1.87334 1.91353 1.90631 1.87949 1.87878 1.98555 1.91164 1.89873 1.90921 1.89498 1.85945 1.96001 1.89572 1.90247 1.87529 1.93986 1.88856 2.14214 2.17147 1.96935 2.15581 2.16108 1.96550 2.13295 2.10903 2.04121 2.13636 2.10793 2.03889 2.09256 2.14553 2.04508 2.08674 2.14680 2.04964 2.10303 2.03745 2.14270 2.10204 2.03667 2.14447 2.12588 2.04985 2.10745 2.12677 2.04758 2.10883 2.05729 2.10998 2.11591 2.05720 2.10982 2.11617 2.07137 2.10969 2.10212 2.07180 2.10917 2.10222 2.07165 2.08364 2.12790 2.07215 2.08379 2.12725 -3.13709 -0.02851 -0.00321 3.11660 -3.11244 0.00737 -3.06628 -0.00047 0.00419 3.10446 -3.06365 0.03662 3.13337 -0.00315 -3.12518 0.01640 0.88493 -1.25755 2.99957 3.01076 0.86829 -1.15778 -1.23649 2.90421 0.87814 0.74386 2.81543 -1.41365 -1.36405 0.70752 2.76162 2.88364 -1.32798 0.72612 0.31909 -2.80030 2.46290 -0.65648 -1.79764 1.36616 1.23647 -1.86365 -0.84708 2.33599 -2.91023 0.27283 -3.12044 0.01636 0.01984 -3.12654 -0.00236 3.13711 3.14049 -0.00322 -3.13844 0.00516 0.00191 -3.13767 -3.10200 0.03961 0.04482 -3.09676 0.01073 -3.13527 -3.13589 0.00130 3.13588 -0.00221 -0.00077 -3.13886 -3.14155 0.00024 0.00208 -3.13931 3.13701 -0.00456 -0.00033 3.14128 0.00043 3.14122 3.13995 -0.00245 -0.00069 -3.13961 3.13728 -0.00164 3.14093 0.00046 -0.00086 -3.14133 3.13982 -0.00124 -0.00179 3.14034 3.14105 -0.00168 0.00026 3.14072 -3.13932 0.00173 -0.00038 3.14067 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 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-0.00012 -0.00009 -0.00010 -0.00007 -0.00004 -0.00011 -0.00008 -0.00005 -0.00073 -0.00068 -0.00079 -0.00075 -0.00082 -0.00077 0.00037 0.00038 0.00035 0.00036 0.00031 0.00032 0.00011 0.00004 0.00009 0.00002 -0.00010 -0.00004 -0.00008 -0.00002 0.00006 0.00002 0.00004 0.00000 -0.00033 -0.00028 -0.00038 -0.00033 -0.00014 -0.00009 -0.00009 -0.00004 0.00009 0.00007 0.00004 0.00002 0.00004 0.00000 -0.00002 -0.00005 0.00006 0.00004 0.00001 -0.00001 -0.00002 -0.00005 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00004 0.00004 0.00007 0.00007 0.00002 0.00002 0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00007 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00010 0.00001 -0.00012 0.00004 -0.00006 0.00008 -0.00006 0.00000 -0.00004 0.00004 -0.00003 0.00020 -0.00007 0.00000 -0.00021 0.00011 -0.00005 0.00005 -0.00002 0.00001 -0.00001 -0.00008 0.00005 -0.00005 0.00011 -0.00006 0.00001 0.00008 -0.00009 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00006 -0.00036 -0.00086 -0.00090 -0.00057 -0.00061 -0.00021 -0.00046 0.00003 0.00007 0.00026 0.00030 -0.00044 -0.00029 -0.00023 -0.00008 0.00065 0.00083 0.00092 0.00061 0.00079 0.00088 0.00054 0.00072 0.00081 -0.00042 -0.00041 -0.00036 -0.00037 -0.00036 -0.00031 -0.00033 -0.00032 -0.00027 -0.00310 -0.00307 -0.00321 -0.00317 -0.00332 -0.00328 0.00051 0.00047 0.00051 0.00047 0.00050 0.00046 -0.00073 -0.00087 -0.00084 -0.00098 -0.00019 -0.00009 -0.00008 0.00002 0.00009 0.00005 -0.00001 -0.00006 -0.00028 -0.00042 -0.00033 -0.00048 -0.00019 -0.00009 -0.00014 -0.00004 0.00008 0.00008 0.00003 0.00003 0.00008 0.00006 -0.00002 -0.00004 0.00011 0.00008 0.00002 -0.00001 0.00001 -0.00005 0.00005 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00001 0.00006 0.00003 0.00002 0.00002 0.00005 0.00005 -0.00003 0.00000 0.00002 0.00005 -0.00003 -0.00003 -0.00001 -0.00001 3.45817 3.45962 3.43241 3.43553 2.38347 2.37720 2.61115 2.65965 1.95102 2.60471 2.67071 1.95329 2.49027 2.49231 2.92466 2.94625 2.08814 2.08733 2.89788 2.09464 2.09528 2.88996 2.08648 2.08472 2.77107 2.68420 2.69734 2.77287 2.68419 2.69879 2.08925 2.08830 2.65893 2.65980 2.65365 2.06762 2.65446 2.06819 2.65965 2.06401 2.65940 2.06405 2.66828 2.06582 2.66820 2.06582 2.10916 2.10467 2.06889 2.11331 2.10780 2.05967 2.04732 2.04614 2.00873 1.87328 1.91353 1.90628 1.87953 1.87874 1.98574 1.91157 1.89873 1.90900 1.89509 1.85940 1.96006 1.89570 1.90248 1.87529 1.93978 1.88860 2.14209 2.17158 1.96929 2.15583 2.16115 1.96541 2.13294 2.10903 2.04122 2.13634 2.10794 2.03889 2.09256 2.14554 2.04507 2.08680 2.14677 2.04962 2.10302 2.03748 2.14268 2.10205 2.03667 2.14446 2.12588 2.04985 2.10745 2.12677 2.04758 2.10884 2.05732 2.10996 2.11591 2.05722 2.10980 2.11616 2.07139 2.10968 2.10211 2.07181 2.10916 2.10221 2.07166 2.08365 2.12788 2.07217 2.08380 2.12722 -3.13714 -0.02887 -0.00407 3.11570 -3.11302 0.00676 -3.06650 -0.00093 0.00422 3.10452 -3.06339 0.03692 3.13293 -0.00343 -3.12541 0.01632 0.88558 -1.25672 3.00049 3.01137 0.86908 -1.15690 -1.23596 2.90493 0.87895 0.74344 2.81502 -1.41401 -1.36442 0.70716 2.76131 2.88330 -1.32831 0.72585 0.31598 -2.80336 2.45969 -0.65966 -1.80096 1.36288 1.23698 -1.86318 -0.84657 2.33645 -2.90973 0.27329 -3.12117 0.01549 0.01901 -3.12752 -0.00255 3.13703 3.14041 -0.00320 -3.13835 0.00521 0.00190 -3.13773 -3.10228 0.03919 0.04448 -3.09724 0.01054 -3.13536 -3.13603 0.00125 3.13596 -0.00213 -0.00074 -3.13883 -3.14148 0.00029 0.00206 -3.13935 3.13712 -0.00448 -0.00031 3.14127 0.00044 3.14117 3.14000 -0.00245 -0.00068 -3.13963 3.13729 -0.00166 3.14097 0.00047 -0.00080 -3.14130 3.13984 -0.00121 -0.00174 3.14039 3.14101 -0.00168 0.00028 3.14077 -3.13935 0.00170 -0.00039 3.14066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.024843 0.003725 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.587542e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 20 21 28 29 14 15 9 14 36 10 15 37 18 19 12 13 30 31 14 32 33 15 34 35 18 20 22 19 21 23 38 39 24 25 26 40 27 41 28 42 29 43 28 44 29 45 1.83 1.8307 1.8164 1.818 1.2613 1.2579 1.3818 1.4074 1.0324 1.3784 1.4133 1.0336 1.3178 1.3189 1.5477 1.5591 1.105 1.1046 1.5335 1.1084 1.1088 1.5293 1.1041 1.1032 1.4664 1.4204 1.4274 1.4673 1.4204 1.4281 1.1056 1.1051 1.407 1.4075 1.4043 1.0941 1.4047 1.0944 1.4074 1.0922 1.4073 1.0922 1.412 1.0932 1.4119 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 14 10 10 15 7 8 12 12 12 13 13 30 11 11 11 14 14 32 11 11 11 15 15 34 5 5 7 6 6 8 18 18 20 19 19 21 9 9 16 10 10 17 1 1 16 2 2 17 16 16 26 17 17 27 20 20 28 21 21 29 22 22 28 23 23 29 3 3 24 4 4 25 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 36 36 15 37 37 18 19 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 7 12 12 8 13 13 20 22 22 21 23 23 16 38 38 17 39 39 16 24 24 17 25 25 26 40 40 27 41 41 28 42 42 29 43 43 28 44 44 29 45 45 24 26 26 25 27 27 120.846 120.5875 118.5402 121.0781 120.7674 118.0174 117.3006 117.2384 115.0869 107.3346 109.6373 109.2237 107.687 107.6459 113.7634 109.5288 108.7891 109.3895 108.5742 106.5387 112.3001 108.6168 109.0036 107.4464 111.1459 108.2062 122.7355 124.4163 112.8355 123.519 123.8207 112.615 122.2088 120.8385 116.9527 122.4043 120.7753 116.8198 119.895 122.93 117.1744 119.5615 123.0027 117.4357 120.4948 116.7374 122.7677 120.438 116.6927 122.8689 121.8042 117.4477 120.748 121.8548 117.3177 120.8272 117.8743 120.8928 121.233 117.8687 120.8839 121.2474 118.681 120.8763 120.4427 118.7054 120.8463 120.4481 118.6965 119.3835 121.9199 118.7256 119.3921 121.8823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 36 9 9 36 36 15 37 10 10 37 37 7 7 8 8 13 13 13 30 30 30 31 31 31 12 12 12 30 30 30 31 31 31 11 11 32 32 33 33 11 11 34 34 35 35 20 20 22 22 18 18 22 22 18 18 20 20 21 21 23 23 19 19 23 23 19 19 21 21 1 1 16 16 2 2 17 17 16 16 40 40 17 17 41 41 20 20 42 42 21 21 43 43 22 22 44 44 23 23 45 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 9 9 14 14 14 14 10 10 15 15 15 15 18 18 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 458.04089999999974 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-4544.3253 -2379.5049 -1987.3173 -61.8882 -175.2627 188.2555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 458.04089999999974 AuxInfo=1/0/N:11,12,13,22,23,26,27,24,25,18,19,16,17,28,29,20,21,14,15,3,4,1,2,9,10,7,8,5,6/E:(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,25.2,28.1,29.1/rA:45ClClClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;s11;s11;s5s7s12;s6s8s13;;;s9s16;s10s17;s1s16;s2s17;s16;s17;s20;s21;s22;s23;s3s24s26;s4s25s27;s11;s11;s12;s12;s13;s13;s7;s8;s18;s19;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.920701 0.000000 5.528911 5.812336 0.000000 7.914759 5.531003 9.393891 0.000000 7.244521 6.189367 9.072239 10.465995 0.000000 8.838457 7.263241 11.942347 9.091257 4.701820 0.000000 5.193824 5.739829 8.221233 9.319705 2.343401 4.773231 0.000000 7.631988 5.202253 9.895994 8.217154 3.234267 2.354431 3.604583 0.000000 4.464245 4.837045 6.864332 8.905117 2.800762 5.757150 1.381766 4.138141 0.000000 7.119937 4.469127 9.512276 6.862518 4.292102 2.822549 4.050801 1.378357 4.377045 0.000000 8.897545 8.191103 11.723678 11.370926 2.920114 3.184637 3.802575 3.459490 4.975046 4.659087 0.000000 7.454504 7.524225 10.615391 10.698988 2.475626 3.553537 2.451043 3.444814 3.755873 4.395883 1.547672 0.000000 9.190257 7.455237 11.600287 10.609556 3.054397 2.462253 4.248657 2.449164 5.192455 3.751942 1.559053 2.621458 0.000000 6.590990 6.335785 9.202265 10.102909 1.261271 4.202097 1.407430 3.128690 2.425778 4.023639 2.580614 1.533482 3.072964 0.000000 8.484978 6.601097 11.154511 9.202945 3.582834 1.257944 4.062271 1.413300 4.947713 2.430731 2.564926 2.977087 1.529296 3.306794 0.000000 2.829232 4.292985 4.650629 8.241141 5.081892 7.744607 3.666175 6.000447 2.411038 5.798678 7.372375 6.112966 7.484480 4.836604 7.034929 0.000000 6.344716 2.829128 8.211348 4.654686 5.926157 5.102344 5.229522 3.661588 4.984973 2.408738 6.933085 6.394264 6.105751 5.703228 4.838794 5.357652 0.000000 3.148648 4.742860 6.116978 8.393574 4.113461 6.543823 2.305688 5.036940 1.317797 4.959633 6.087316 4.748752 6.334800 3.604664 5.895259 1.466378 5.040632 0.000000 6.507050 3.152586 8.372396 6.121959 4.548434 4.133632 4.199463 2.302903 4.094196 1.318874 5.604980 5.165391 4.741607 4.430322 3.608803 5.047211 1.467334 4.506312 0.000000 1.829980 4.802503 4.083788 8.003642 6.460720 8.759013 4.833020 7.139223 3.713632 6.746724 8.603168 7.272094 8.743976 6.107894 8.171956 1.420422 5.929181 2.527496 5.932775 0.000000 6.065860 1.830740 7.180292 4.085940 6.639146 6.479930 5.899395 4.833551 5.332520 3.713943 8.058612 7.419980 7.267984 6.522826 6.112718 5.092695 1.420418 5.174215 2.530709 5.464393 0.000000 4.134489 3.977747 4.097022 8.690511 5.002768 8.172512 4.237831 6.159714 2.856188 6.086041 7.637817 6.560627 7.600024 5.115484 7.297953 1.427371 5.638322 2.516654 5.210074 2.427531 5.230625 0.000000 6.931428 4.134327 9.342462 4.099236 6.865800 5.023561 6.006112 4.228110 5.988423 2.850364 7.367050 6.881641 6.551404 6.472662 5.113689 6.421024 1.428138 5.969064 2.517364 6.849015 2.426453 6.889238 0.000000 2.765044 5.036783 2.781183 8.226977 7.522249 9.970224 6.114670 8.210817 4.892839 7.771092 9.843626 8.565050 9.899033 7.317905 9.336464 2.482095 6.670095 3.828541 6.809112 1.407045 5.934933 2.830334 7.643455 0.000000 6.406694 2.765442 7.422806 2.782968 8.009077 7.541231 7.097721 6.113744 6.513187 4.892168 9.338192 8.658735 8.560415 7.821457 7.321341 5.936029 2.483688 6.156235 3.832228 6.002129 1.407503 6.162953 2.830160 6.293110 0.000000 4.641455 4.239414 2.794562 8.904631 6.287755 9.446735 5.641868 7.356574 4.260319 7.191317 8.993703 7.954819 8.883812 6.493201 8.565145 2.474272 6.404748 3.812600 6.174785 2.812192 5.713060 1.404255 7.676535 2.464956 6.445923 0.000000 7.238992 4.641330 9.555945 2.796126 8.195266 6.306735 7.182094 5.632698 7.062602 4.254922 8.733392 8.189128 7.945629 7.773227 6.490663 7.119978 2.475925 6.842244 3.814348 7.298675 2.811346 7.636851 1.404683 7.943370 2.464353 8.256944 0.000000 4.077759 4.757177 1.816355 8.670606 7.421216 10.255898 6.425330 8.281320 5.082361 7.944744 9.991075 8.837877 9.935521 7.455234 9.486393 2.834280 6.866832 4.300625 6.892903 2.410877 6.033377 2.422571 8.009504 1.407423 6.496119 1.411987 8.385375 0.000000 6.981086 4.078188 8.659828 1.818006 8.678284 7.440187 7.645040 6.420378 7.271536 5.079510 9.612175 8.975041 8.831084 8.351067 7.455641 6.888449 2.836686 6.906471 4.303960 6.900605 2.411090 7.300896 2.423204 7.313152 1.407295 7.695000 1.411940 7.687687 0.000000 9.478606 9.026509 12.649078 11.786469 3.998805 3.150642 4.562839 4.115844 5.833172 5.191575 1.104996 2.152998 2.187719 3.498864 2.958119 8.199111 7.510665 6.847057 6.271440 9.359488 8.722350 8.579493 7.758720 10.648696 9.938693 9.954469 9.085795 10.890256 10.075148 0.000000 9.440292 8.726924 11.953714 12.268442 2.929170 4.213771 4.262805 4.235272 5.325702 5.520453 1.104566 2.182742 2.167280 2.920493 3.480552 7.731693 7.743863 6.516730 6.355314 9.020828 8.787439 7.861882 8.294317 10.212839 10.113089 9.183771 9.675705 10.259359 10.486892 1.783551 0.000000 7.113595 7.385402 10.703994 10.017485 3.271728 3.025577 2.572580 3.305216 3.920059 3.981103 2.184218 1.108428 2.971252 2.169971 2.788538 6.119200 5.925030 4.697524 4.849341 7.149627 7.031261 6.750505 6.222622 8.491188 8.177084 8.147402 7.476064 8.904816 8.347730 2.414730 3.086679 0.000000 7.606291 8.356305 10.941758 11.545251 3.071927 4.516943 2.855159 4.547110 4.146789 5.454629 2.174874 1.108772 3.551533 2.159661 4.049817 6.420885 7.350918 5.042095 6.169017 7.524003 8.318925 6.931937 7.830776 8.833922 9.530909 8.321950 9.095872 9.159931 9.856753 2.513271 2.443276 1.776989 0.000000 10.257195 8.308844 12.641005 11.238306 4.070105 2.701842 5.338951 3.239371 6.295923 4.453917 2.179171 3.525819 1.104119 4.147822 2.137829 8.577807 6.831479 7.433602 5.520031 9.832888 8.042661 8.665738 7.156346 10.980210 9.300096 9.927481 8.527510 10.997481 9.488114 2.387749 2.592742 3.816063 4.337085 0.000000 9.153392 7.024188 11.046636 10.681427 2.512831 3.338795 4.215014 2.505964 4.926484 3.881334 2.183532 3.036947 1.103197 2.976637 2.184726 7.163872 6.065978 6.155865 4.624180 8.493552 7.086984 7.081905 6.725210 9.556858 8.440625 8.302254 8.128853 9.446372 8.873543 3.066932 2.373560 3.602270 3.934645 1.788088 0.000000 4.922681 6.220976 8.639558 9.217469 3.246920 4.734029 1.032432 3.998909 2.104052 4.268147 4.034919 2.546677 4.630659 2.106006 4.278958 3.991693 5.398061 2.527519 4.536781 4.938931 6.136762 4.836876 5.966023 6.305714 7.221615 6.218531 7.068856 6.823741 7.614732 4.580157 4.633437 2.297221 2.800696 5.670257 4.819616 0.000000 7.561045 4.938088 9.362872 8.642936 2.515925 3.250673 3.365300 1.033633 3.701492 2.103782 3.493323 3.457238 2.536860 2.767933 2.106712 5.601910 3.991642 4.745482 2.526820 6.848056 4.945891 5.562352 4.832053 7.852817 6.311938 6.737574 6.215222 7.778968 6.825615 4.359120 4.040625 3.613292 4.507694 3.422508 2.152007 4.004606 0.000000 2.640414 5.379122 6.699036 8.300416 4.745629 6.548461 2.570124 5.381933 2.131410 5.190491 6.269339 4.826019 6.643663 3.976172 6.091143 2.203038 5.265194 1.105580 4.882126 2.737168 5.494631 3.490856 5.964451 4.141926 6.338820 4.674717 6.750644 4.909607 6.902746 6.883421 6.801720 4.570545 5.026372 7.719979 6.640390 2.322908 5.282618 0.000000 6.402195 2.652667 7.673255 6.709007 4.051996 4.760176 3.987917 2.569143 3.621214 2.132683 5.647716 5.189266 4.816260 4.180025 3.979120 4.520246 2.206473 4.148006 1.105082 5.538696 2.746729 4.425325 3.493024 6.324958 4.151659 5.355649 4.679188 6.221041 4.917502 6.464068 6.238804 5.091863 6.150203 5.663165 4.456993 4.545682 2.323363 4.756991 0.000000 4.990075 4.055657 4.971461 9.097765 4.121455 7.628780 3.815335 5.538482 2.495262 5.669571 6.889185 5.946073 6.803134 4.437152 6.649826 2.162003 5.574373 2.698822 4.888827 3.411438 5.344922 1.094137 6.882301 3.924262 6.450683 2.177183 7.786050 3.424156 7.578818 7.887015 7.030690 6.270508 6.361432 7.846876 6.193647 4.597053 4.819503 3.792874 3.989515 0.000000 7.413083 4.989405 10.187612 4.974495 6.673086 4.142142 5.882364 3.799744 6.113470 2.485335 6.749025 6.380855 5.933416 6.201345 4.431016 6.901638 2.161477 6.232597 2.696656 7.432955 3.410143 7.426878 1.094440 8.356098 3.924370 8.347019 2.178659 8.758499 3.425458 7.022264 7.733110 5.651006 7.343299 6.449020 6.257277 5.769854 4.585464 6.158687 3.790489 7.320316 0.000000 2.876860 5.773505 2.921300 8.302195 8.546266 10.782219 7.011531 9.113895 5.857284 8.583165 10.772505 9.451461 10.852905 8.270015 10.223666 3.468860 7.325506 4.706128 7.619293 2.179635 6.521750 3.922553 8.180494 1.092220 6.671072 3.456484 8.319104 2.183560 7.604065 11.533207 11.179056 9.306260 9.689177 11.932311 10.559251 7.095769 8.820323 4.832022 7.222311 5.016458 8.930283 0.000000 6.527925 2.876569 6.851114 2.923233 8.658117 8.564484 7.756183 7.012254 7.015205 5.857264 10.206266 9.481074 9.447672 8.536595 8.274302 6.097979 3.470006 6.560290 4.709687 6.007497 2.179973 6.211438 3.922401 6.050179 1.092242 6.253054 3.456140 6.163464 2.183615 10.859392 10.929236 9.054823 10.319198 10.216074 9.248928 7.924955 7.104170 6.798764 4.842363 6.606554 5.016580 6.333900 0.000000 5.734387 4.505228 2.927929 9.460005 6.563471 9.927187 6.284536 7.729857 4.918469 7.649301 9.381323 8.470113 9.183172 6.960373 8.963985 3.465979 6.902406 4.693142 6.605302 3.905338 6.167192 2.177745 8.243237 3.451282 6.927638 1.093183 8.848811 2.180121 8.247601 10.393511 9.484379 8.759612 8.865370 10.185955 8.492365 6.970697 7.015184 5.635325 5.680188 2.524655 8.924689 4.355203 6.674187 0.000000 7.922182 5.734270 10.535963 2.929288 8.973573 6.580574 7.904126 6.272306 7.909819 4.911228 9.225196 8.725822 8.458811 8.471223 6.954707 8.039056 3.467259 7.677173 4.694001 8.164514 3.904495 8.640712 2.177814 8.842975 3.450847 9.288399 1.093182 9.368075 2.180135 9.460863 10.219334 7.924773 9.613494 8.959079 8.754709 7.689279 6.964158 7.475467 5.638376 8.797890 2.526045 9.155728 4.355168 9.911343 0.000000 0.1131625 0.0852968 0.0571917 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= 318 318 318 318 318 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 24753 NPrTT= 122918 LenC2= 18931 LenP2D= 55158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.99D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 314 314 314 314 314 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2940.87801528267 -2940.21482932664 0.663185956037 -2940.80634633637 -0.591517009732 -2941.39405709991 -0.587710763540 -2941.42213259250 -0.028075492587 -2941.46134241842 -0.039209825926 -2941.46502069061 -0.003678272184 -2941.46602452350 -0.001003832896 -2941.46616794450 -0.000143421002 -2941.46618179800 -0.000013853495 -2941.46654637183 -0.000364573833 -2941.46655275354 -0.000006381712 -2941.46655021028 0.000002543268 -2941.46655741247 -0.000007202191 -2941.46655769367 -0.000000281206 -2941.46655770114 -0.000000007467 -2941.46655770228 -0.000000001141 -2941.46655770225 0.000000000027 -2941.46655770241 -0.000000000161 -2941.46655770 19 2.932753723692e+03 -1.345888730485e+04 4.325201553772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398836 IEndB= 398836 NGot= 402653184 MDV= 402396659 LenX= 402396659 LenY= 402270902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36256955e+00 -3.96781303e-01 7.90943672e-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 45 17 17 17 17 8 8 7 7 7 7 6 6 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 0.019255707 0.017417823 0.036659999 -0.034590182 0.002609631 0.007354576 -0.024601248 0.032441383 -0.021166840 0.027404687 0.035108641 0.010970927 -0.025180234 -0.009061047 -0.065281156 0.066431502 -0.014295132 0.027372172 0.000820711 -0.008949322 -0.007000398 -0.000485448 -0.008305763 -0.002069539 -0.002330791 -0.002234403 -0.001821878 0.003778016 -0.001476583 0.000173905 -0.004614504 -0.014589150 0.005698535 0.006019387 -0.005625450 0.010009550 -0.002360743 -0.007809766 -0.020201827 0.017633649 0.020928938 0.071285334 -0.063611875 0.020494647 -0.032108987 0.006054144 -0.009333183 0.007221761 -0.006450500 -0.008556927 -0.004643898 -0.006182671 0.008400067 -0.004617582 0.005601656 0.009142429 0.002034242 -0.023797385 -0.005367435 -0.017259691 0.030948945 0.000490546 -0.010544481 -0.002571320 -0.008399188 -0.005681487 0.006371183 -0.007460026 -0.002233334 0.000786053 0.004749880 0.001081476 -0.002168781 0.003493578 0.001731097 -0.003969891 -0.007181431 -0.005443028 0.007434009 -0.005029934 -0.002624566 0.013275314 -0.015813395 0.011408894 -0.014371247 -0.017399704 -0.005292785 -0.001663775 0.002544222 -0.001343647 0.002167463 0.002173174 0.000382926 -0.003732247 0.001039612 -0.001988853 -0.000202640 0.001074038 -0.001589526 0.000759451 0.002964896 0.005222869 0.005140987 0.001310173 0.006505191 0.002264898 -0.001316325 0.003171376 0.000852366 -0.001757074 0.000740683 0.005155626 -0.003612586 0.002660004 -0.005108396 -0.005398464 0.000047653 0.001431706 0.000305223 0.001673249 -0.001885541 -0.000224192 -0.000007195 0.000137460 0.000615354 0.000070657 -0.000353093 0.000911351 0.000767798 -0.001477675 0.000277497 -0.001031949 0.001985266 0.000703378 -0.000292225 0.071285334 0.016020703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2941.51125464582 -2941.51166387919 -0.000409233366 -2941.51166435061 -0.000000471421 -2941.51166484565 -0.000000495039 -2941.51183642757 -0.000171581916 -2941.51184445580 -0.000008028231 -2941.51183861906 0.000005836732 -2941.51184517923 -0.000006560168 -2941.51184540483 -0.000000225599 -2941.51184540611 -0.000000001280 -2941.51184540660 -0.000000000487 -2941.51184540658 0.000000000018 -2941.51184540656 0.000000000016 -2941.51184541 13 2.931141185319e+03 -1.337500322842e+04 4.284013462875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398836 IEndB= 398836 NGot= 402653184 MDV= 402396659 LenX= 402396659 LenY= 402270902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727364 -100.721998 -100.721271 -100.716667 -18.763700 -18.747345 -14.089778 -14.074183 -14.068907 -14.057415 -10.030730 -10.013600 -9.996166 -9.992129 -9.990117 -9.986667 -9.970309 -9.958755 -9.957251 -9.950930 -9.947313 -9.942295 -9.940524 -9.939052 -9.935410 -9.932982 -9.932721 -9.921534 -9.915567 -9.206340 -9.200914 -9.200249 -9.195651 -7.032071 -7.026635 -7.026102 -7.021487 -7.018320 -7.018110 -7.012945 -7.012676 -7.012326 -7.011780 -7.007719 -7.007217 -0.990833 -0.975193 -0.944896 -0.931150 -0.846247 -0.840083 -0.814282 -0.806555 -0.804943 -0.794335 -0.769675 -0.763463 -0.743386 -0.712297 -0.704184 -0.698234 -0.692280 -0.671135 -0.625038 -0.607870 -0.589869 -0.581220 -0.571742 -0.564962 -0.554209 -0.548869 -0.535031 -0.510404 -0.500294 -0.482254 -0.474259 -0.464972 -0.454205 -0.446054 -0.441505 -0.433346 -0.430409 -0.426290 -0.413952 -0.410454 -0.408825 -0.406893 -0.404381 -0.397996 -0.392601 -0.384591 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0.374610 0.377503 0.382804 0.384167 0.391093 0.391652 0.397075 0.400271 0.401216 0.407695 0.411066 0.412619 0.418457 0.420562 0.433764 0.442867 0.444842 0.462770 0.481354 0.483836 0.488574 0.494293 0.496328 0.499282 0.501874 0.506106 0.511027 0.526072 0.532178 0.546382 0.557638 0.560824 0.573026 0.586117 0.593394 0.599447 0.603991 0.607964 0.617942 0.623115 0.625670 0.637264 0.641637 0.648778 0.657551 0.666263 0.671182 0.677595 0.687157 0.692133 0.699139 0.703644 0.714060 0.725916 0.743084 0.746599 0.749824 0.759457 0.775626 0.787245 0.797771 0.804496 0.821613 0.827579 0.836104 0.850006 0.858670 0.870641 0.873782 0.897753 0.911467 0.921672 0.928160 0.935518 0.941842 0.958233 0.968124 0.969484 0.973745 0.984497 0.988226 1.011625 1.015789 1.029577 1.037218 1.056923 1.064786 1.098164 1.102071 1.111760 1.117117 1.147604 1.158428 1.163040 1.167332 1.196830 1.203982 1.217009 1.225137 1.243474 1.269617 1.287452 1.309703 1.359310 1.388109 1.418730 1.433346 1.436323 1.514510 1.544294 1.694283 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0.86818 0.86364 1.13456 0.21977 -0.02346 0.23316 1.15988 0.83013 0.90001 0.77499 1.04626 0.86803 0.95317 0.23351 -0.05896 0.25184 1.17431 0.81427 0.72623 0.62081 0.89559 0.87831 0.87565 0.15597 0.14286 0.09095 1.17424 0.81416 0.72193 0.67366 0.90545 0.88214 0.89799 0.17864 0.14233 0.18142 1.17424 0.81420 0.72352 0.66514 0.89751 0.89311 0.89614 0.14736 0.16389 0.15868 1.17459 0.81408 0.79526 0.23924 0.76156 0.85074 0.85157 0.13720 0.06701 0.02786 1.17458 0.81403 0.79463 0.24826 0.82646 0.86317 0.77740 0.08992 0.08660 0.10158 1.17433 0.81394 0.75660 0.40101 0.82508 0.88815 0.90324 0.14213 -0.18348 -0.28746 1.17434 0.81393 0.75645 0.40555 0.88293 0.90034 0.83037 -0.14833 -0.23556 0.06413 1.17434 0.81411 0.76427 0.52021 0.81477 0.87103 0.92152 0.20825 0.05193 0.22793 1.17433 0.81411 0.76322 0.52184 0.89582 0.87811 0.83512 0.23095 0.02509 0.23407 1.17449 0.81384 0.74305 0.73407 0.83519 0.94098 0.75251 0.22400 0.08149 -0.01527 1.17449 0.81383 0.74253 0.73619 0.76740 0.95351 0.80805 0.05278 0.05936 0.18002 1.17439 0.81400 0.75687 0.56590 0.77396 0.93460 0.89753 0.18139 0.15348 0.09455 1.17439 0.81401 0.75641 0.56575 0.86093 0.95783 0.78782 0.10197 0.14992 0.17998 1.17434 0.81406 0.75207 0.51321 0.80836 0.92183 0.89989 0.16279 0.13433 0.03262 1.17434 0.81406 0.75196 0.51101 0.87004 0.93785 0.82206 0.04598 0.12930 0.15932 1.17437 0.81409 0.75308 0.52354 0.80478 0.88213 0.93421 0.20058 -0.03570 0.16507 1.17437 0.81409 0.75277 0.52347 0.90456 0.89517 0.82124 0.18802 -0.06702 0.21174 1.17452 0.81399 0.75427 0.63379 0.80944 0.80990 0.91042 0.19152 -0.00545 -0.00094 1.17451 0.81399 0.75359 0.63347 0.87340 0.80903 0.84788 0.04721 -0.03586 0.17480 0.51244 0.25950 0.51213 0.25340 0.50884 0.23987 0.50667 0.23886 0.50850 0.25326 0.51077 0.24576 0.49166 0.21124 0.48649 0.18622 0.50907 0.25365 0.50799 0.25183 0.50835 0.19979 0.50759 0.19573 0.50655 0.20902 0.50675 0.20982 0.51011 0.22602 0.51028 0.22696 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 45 Cl Cl Cl Cl O O N N N N C C 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 -0.047226 -0.045665 -0.031815 -0.037441 -0.239778 -0.215552 -0.394159 -0.389627 0.036012 0.041139 -0.374946 -0.571949 -0.533792 0.280888 0.223382 0.566452 0.555835 -0.368360 -0.372667 -0.284350 -0.288160 -0.346661 -0.348995 -0.213499 -0.215922 -0.216156 -0.218397 -0.091451 -0.092032 0.228054 0.234471 0.251282 0.254471 0.238242 0.243472 0.297099 0.327290 0.237278 0.240177 0.291859 0.296683 0.284435 0.283433 0.263875 0.262768 0.00000 -8.95689825e-01 -6.43584758e-01 5.85900202e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2766 -1.6358 1.4892 3.1744 -213.9515 -195.4248 -188.7790 7.6829 -4.7944 -4.3243 -14.5664 3.9603 10.6061 7.6829 -4.7944 -4.3243 43.7767 -393.0414 2.4969 -31.9286 -62.3081 2.8005 6.3721 -121.3336 17.7735 30.4179 -10010.8204 -12041.4991 -2032.1937 894.3222 421.1998 750.2522 62.1055 362.5231 6.2205 -4187.2999 -1948.4490 -2376.7587 77.9760 -106.9736 211.0921 0 -2941.5118454 4.584E-9 7.131E-6 -10.829762,2.9444111,7.8853509,5.7120311,-3.5645337,-3.2150193 C01 [X(C19H16Cl4N4O2)] -0.8956898 -0.6435848 0.5859002 @ -0.000000909 -0.000004039 0.000003462 0.000000473 0.000001416 -0.000002887 -0.000000656 0.000000865 -0.000003073 -0.000002679 -0.000001674 0.000001360 0.000001133 -0.000000480 0.000008789 0.000012172 0.000006798 0.000009351 -0.000011854 0.000018989 -0.000004825 0.000012026 0.000013699 0.000010226 0.000010318 -0.000006880 0.000009936 -0.000018577 -0.000001457 -0.000005477 -0.000005541 -0.000022404 0.000009533 -0.000004255 0.000016236 0.000007207 0.000017292 0.000019554 -0.000019464 0.000004399 -0.000012134 -0.000009720 -0.000010475 -0.000020120 -0.000012417 -0.000003409 0.000007675 -0.000000508 0.000003902 0.000017298 0.000004015 -0.000009043 -0.000004695 -0.000001557 0.000012921 -0.000016579 -0.000003749 0.000000059 0.000003716 -0.000002728 -0.000005124 -0.000004012 0.000001162 0.000000247 -0.000003020 -0.000001342 -0.000004285 -0.000000559 0.000000454 -0.000000479 -0.000008812 -0.000009258 0.000009046 -0.000008004 0.000007263 0.000002162 -0.000006091 -0.000000970 -0.000002365 -0.000006454 0.000001432 -0.000000455 0.000003174 0.000002746 -0.000002004 0.000013806 -0.000001058 0.000001915 0.000003122 -0.000000522 0.000000376 0.000001911 0.000001308 -0.000001694 -0.000000742 -0.000003194 -0.000000240 -0.000002013 -0.000003430 -0.000004129 -0.000001173 0.000003707 0.000001126 0.000002544 0.000000821 0.000001365 -0.000004487 0.000001884 -0.000000110 -0.000000289 -0.000001762 0.000002714 -0.000000765 -0.000001088 -0.000003672 0.000001087 0.000002963 0.000001164 0.000000363 -0.000001067 0.000000694 0.000001357 0.000000644 -0.000001173 0.000000822 0.000002330 -0.000002963 0.000001232 -0.000000886 -0.000000258 0.000000127 -0.000000843 0.000000847 0.000001092 0.000001232 458.04089999999974 AuxInfo=1/0/N:11,12,13,22,23,26,27,24,25,18,19,16,17,28,29,20,21,14,15,3,4,1,2,9,10,7,8,5,6/E:(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,25.2,28.1,29.1/rA:45ClClClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;s11;s11;s5s7s12;s6s8s13;;;s9s16;s10s17;s1s16;s2s17;s16;s17;s20;s21;s22;s23;s3s24s26;s4s25s27;s11;s11;s12;s12;s13;s13;s7;s8;s18;s19;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000267019 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H16Cl4N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 458.04089999999974 0 1 AuxInfo=1/0/N:11,12,13,22,23,26,27,24,25,18,19,16,17,28,29,20,21,14,15,3,4,1,2,9,10,7,8,5,6/E:(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,25.2,28.1,29.1/rA:45ClClClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;s11;s11;s5s7s12;s6s8s13;;;s9s16;s10s17;s1s16;s2s17;s16;s17;s20;s21;s22;s23;s3s24s26;s4s25s27;s11;s11;s12;s12;s13;s13;s7;s8;s18;s19;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20675.inp" -scrdir="/scratch/" chk=000267019-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267019 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 35 35 35 35 16 16 14 14 14 14 12 12 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000055 0.086148 0.025573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.002501e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3218.3367211119 354 808 354 121 121 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 45 45 45 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 0 458.04089999999974 AuxInfo=1/0/N:11,12,13,22,23,26,27,24,25,18,19,16,17,28,29,20,21,14,15,3,4,1,2,9,10,7,8,5,6/E:(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,25.2,28.1,29.1/rA:45ClClClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;s11;s11;s5s7s12;s6s8s13;;;s9s16;s10s17;s1s16;s2s17;s16;s17;s20;s21;s22;s23;s3s24s26;s4s25s27;s11;s11;s12;s12;s13;s13;s7;s8;s18;s19;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.920701 0.000000 5.528912 5.812336 0.000000 7.914758 5.531003 9.393890 0.000000 7.244520 6.189367 9.072239 10.465994 0.000000 8.838457 7.263241 11.942346 9.091257 4.701820 0.000000 5.193824 5.739830 8.221234 9.319705 2.343401 4.773231 0.000000 7.631988 5.202254 9.895994 8.217154 3.234267 2.354430 3.604583 0.000000 4.464244 4.837045 6.864332 8.905117 2.800762 5.757150 1.381767 4.138141 0.000000 7.119937 4.469128 9.512276 6.862518 4.292102 2.822549 4.050801 1.378357 4.377045 0.000000 8.897544 8.191104 11.723678 11.370926 2.920114 3.184637 3.802575 3.459490 4.975047 4.659087 0.000000 7.454504 7.524225 10.615391 10.698988 2.475626 3.553537 2.451043 3.444814 3.755873 4.395883 1.547672 0.000000 9.190257 7.455238 11.600287 10.609556 3.054397 2.462253 4.248657 2.449164 5.192455 3.751942 1.559053 2.621458 0.000000 6.590990 6.335785 9.202265 10.102909 1.261271 4.202096 1.407430 3.128690 2.425778 4.023639 2.580614 1.533481 3.072964 0.000000 8.484977 6.601097 11.154511 9.202945 3.582834 1.257943 4.062271 1.413299 4.947713 2.430730 2.564925 2.977087 1.529296 3.306794 0.000000 2.829232 4.292985 4.650629 8.241140 5.081892 7.744607 3.666175 6.000447 2.411038 5.798677 7.372376 6.112966 7.484480 4.836605 7.034928 0.000000 6.344716 2.829128 8.211348 4.654685 5.926157 5.102345 5.229523 3.661589 4.984974 2.408739 6.933085 6.394264 6.105752 5.703229 4.838794 5.357651 0.000000 3.148648 4.742861 6.116979 8.393574 4.113460 6.543823 2.305688 5.036940 1.317797 4.959633 6.087316 4.748752 6.334799 3.604664 5.895259 1.466378 5.040632 0.000000 6.507050 3.152587 8.372397 6.121959 4.548433 4.133632 4.199463 2.302903 4.094197 1.318874 5.604979 5.165391 4.741607 4.430322 3.608803 5.047212 1.467335 4.506313 0.000000 1.829981 4.802503 4.083788 8.003641 6.460720 8.759013 4.833021 7.139224 3.713632 6.746724 8.603168 7.272095 8.743976 6.107895 8.171956 1.420422 5.929181 2.527497 5.932776 0.000000 6.065861 1.830740 7.180292 4.085940 6.639147 6.479930 5.899396 4.833551 5.332521 3.713944 8.058613 7.419980 7.267985 6.522827 6.112719 5.092695 1.420417 5.174215 2.530710 5.464394 0.000000 4.134489 3.977748 4.097022 8.690511 5.002768 8.172512 4.237831 6.159714 2.856188 6.086041 7.637818 6.560627 7.600025 5.115484 7.297953 1.427371 5.638322 2.516654 5.210074 2.427530 5.230625 0.000000 6.931428 4.134328 9.342462 4.099235 6.865800 5.023561 6.006113 4.228110 5.988424 2.850364 7.367051 6.881642 6.551405 6.472662 5.113689 6.421025 1.428138 5.969065 2.517365 6.849015 2.426453 6.889239 0.000000 2.765046 5.036783 2.781183 8.226976 7.522249 9.970224 6.114671 8.210817 4.892839 7.771092 9.843626 8.565050 9.899033 7.317906 9.336464 2.482095 6.670095 3.828541 6.809113 1.407044 5.934934 2.830334 7.643456 0.000000 6.406694 2.765442 7.422805 2.782967 8.009077 7.541231 7.097722 6.113744 6.513187 4.892169 9.338192 8.658736 8.560415 7.821458 7.321342 5.936029 2.483688 6.156236 3.832228 6.002130 1.407503 6.162954 2.830160 6.293110 0.000000 4.641455 4.239414 2.794562 8.904630 6.287755 9.446735 5.641868 7.356575 4.260318 7.191317 8.993704 7.954819 8.883812 6.493201 8.565145 2.474272 6.404748 3.812600 6.174786 2.812191 5.713060 1.404255 7.676535 2.464955 6.445923 0.000000 7.238992 4.641330 9.555945 2.796126 8.195266 6.306735 7.182094 5.632698 7.062602 4.254922 8.733392 8.189128 7.945629 7.773227 6.490662 7.119977 2.475925 6.842244 3.814348 7.298676 2.811345 7.636852 1.404683 7.943370 2.464354 8.256944 0.000000 4.077760 4.757177 1.816355 8.670606 7.421216 10.255898 6.425330 8.281321 5.082360 7.944744 9.991075 8.837876 9.935522 7.455234 9.486392 2.834280 6.866832 4.300625 6.892903 2.410876 6.033378 2.422571 8.009504 1.407422 6.496119 1.411986 8.385376 0.000000 6.981086 4.078187 8.659828 1.818007 8.678284 7.440186 7.645040 6.420378 7.271536 5.079510 9.612175 8.975041 8.831084 8.351066 7.455640 6.888449 2.836685 6.906471 4.303960 6.900605 2.411089 7.300896 2.423204 7.313152 1.407294 7.694999 1.411940 7.687687 0.000000 9.478605 9.026509 12.649078 11.786468 3.998805 3.150642 4.562838 4.115844 5.833172 5.191574 1.104995 2.152998 2.187719 3.498863 2.958119 8.199111 7.510665 6.847057 6.271440 9.359488 8.722350 8.579492 7.758720 10.648696 9.938693 9.954469 9.085794 10.890255 10.075148 0.000000 9.440293 8.726924 11.953714 12.268441 2.929170 4.213771 4.262806 4.235271 5.325702 5.520453 1.104566 2.182743 2.167279 2.920494 3.480551 7.731694 7.743863 6.516730 6.355314 9.020829 8.787439 7.861882 8.294318 10.212840 10.113089 9.183772 9.675705 10.259359 10.486892 1.783551 0.000000 7.113594 7.385401 10.703994 10.017484 3.271727 3.025577 2.572580 3.305216 3.920059 3.981102 2.184218 1.108428 2.971252 2.169970 2.788538 6.119200 5.925030 4.697523 4.849341 7.149627 7.031261 6.750504 6.222622 8.491188 8.177084 8.147401 7.476063 8.904815 8.347730 2.414730 3.086680 0.000000 7.606290 8.356305 10.941758 11.545250 3.071927 4.516943 2.855158 4.547111 4.146789 5.454629 2.174874 1.108772 3.551533 2.159661 4.049817 6.420885 7.350919 5.042094 6.169017 7.524003 8.318925 6.931937 7.830777 8.833922 9.530909 8.321950 9.095872 9.159930 9.856753 2.513271 2.443277 1.776989 0.000000 10.257194 8.308844 12.641005 11.238306 4.070105 2.701841 5.338951 3.239371 6.295923 4.453916 2.179171 3.525819 1.104119 4.147822 2.137829 8.577808 6.831479 7.433601 5.520031 9.832889 8.042661 8.665738 7.156346 10.980210 9.300096 9.927482 8.527509 10.997481 9.488113 2.387750 2.592743 3.816063 4.337086 0.000000 9.153392 7.024189 11.046636 10.681427 2.512832 3.338795 4.215015 2.505964 4.926485 3.881334 2.183533 3.036948 1.103197 2.976638 2.184726 7.163873 6.065979 6.155865 4.624179 8.493553 7.086985 7.081905 6.725210 9.556859 8.440626 8.302254 8.128853 9.446373 8.873543 3.066933 2.373560 3.602271 3.934645 1.788088 0.000000 4.922680 6.220976 8.639558 9.217468 3.246920 4.734029 1.032433 3.998909 2.104053 4.268146 4.034919 2.546677 4.630659 2.106006 4.278957 3.991693 5.398060 2.527519 4.536781 4.938931 6.136762 4.836876 5.966023 6.305715 7.221615 6.218531 7.068855 6.823741 7.614731 4.580157 4.633438 2.297220 2.800696 5.670257 4.819616 0.000000 7.561044 4.938088 9.362872 8.642935 2.515925 3.250673 3.365300 1.033632 3.701492 2.103781 3.493323 3.457238 2.536860 2.767934 2.106712 5.601910 3.991642 4.745482 2.526819 6.848056 4.945891 5.562352 4.832053 7.852817 6.311937 6.737574 6.215221 7.778968 6.825614 4.359120 4.040625 3.613291 4.507694 3.422508 2.152007 4.004606 0.000000 2.640414 5.379122 6.699036 8.300416 4.745629 6.548460 2.570124 5.381933 2.131410 5.190490 6.269338 4.826018 6.643663 3.976171 6.091142 2.203038 5.265194 1.105580 4.882126 2.737169 5.494631 3.490856 5.964451 4.141927 6.338821 4.674717 6.750644 4.909607 6.902746 6.883420 6.801720 4.570544 5.026372 7.719978 6.640390 2.322907 5.282617 0.000000 6.402195 2.652668 7.673256 6.709007 4.051996 4.760175 3.987917 2.569142 3.621214 2.132683 5.647716 5.189266 4.816260 4.180025 3.979120 4.520246 2.206473 4.148006 1.105082 5.538697 2.746730 4.425326 3.493024 6.324959 4.151660 5.355649 4.679188 6.221042 4.917502 6.464068 6.238804 5.091863 6.150203 5.663164 4.456993 4.545682 2.323362 4.756991 0.000000 4.990075 4.055657 4.971461 9.097765 4.121454 7.628780 3.815335 5.538482 2.495261 5.669571 6.889185 5.946073 6.803134 4.437152 6.649825 2.162003 5.574372 2.698821 4.888826 3.411438 5.344922 1.094137 6.882301 3.924262 6.450683 2.177183 7.786049 3.424156 7.578818 7.887015 7.030690 6.270508 6.361432 7.846875 6.193647 4.597053 4.819503 3.792874 3.989515 0.000000 7.413082 4.989405 10.187612 4.974495 6.673087 4.142142 5.882364 3.799745 6.113470 2.485336 6.749026 6.380855 5.933417 6.201346 4.431016 6.901638 2.161478 6.232598 2.696657 7.432956 3.410144 7.426878 1.094440 8.356099 3.924371 8.347019 2.178659 8.758500 3.425458 7.022264 7.733110 5.651006 7.343300 6.449020 6.257277 5.769854 4.585464 6.158687 3.790489 7.320316 0.000000 2.876861 5.773504 2.921299 8.302194 8.546266 10.782219 7.011532 9.113896 5.857284 8.583165 10.772506 9.451461 10.852906 8.270016 10.223666 3.468860 7.325505 4.706128 7.619293 2.179635 6.521750 3.922553 8.180494 1.092220 6.671071 3.456484 8.319104 2.183560 7.604064 11.533207 11.179057 9.306260 9.689177 11.932312 10.559252 7.095770 8.820323 4.832023 7.222311 5.016458 8.930283 0.000000 6.527924 2.876568 6.851113 2.923233 8.658116 8.564483 7.756183 7.012254 7.015204 5.857264 10.206265 9.481074 9.447672 8.536595 8.274301 6.097978 3.470005 6.560290 4.709687 6.007497 2.179973 6.211437 3.922400 6.050178 1.092242 6.253053 3.456140 6.163464 2.183615 10.859391 10.929236 9.054822 10.319197 10.216073 9.248927 7.924955 7.104169 6.798763 4.842363 6.606553 5.016580 6.333899 0.000000 5.734387 4.505228 2.927929 9.460005 6.563471 9.927187 6.284537 7.729857 4.918469 7.649301 9.381323 8.470113 9.183172 6.960373 8.963984 3.465979 6.902406 4.693142 6.605302 3.905338 6.167192 2.177745 8.243237 3.451282 6.927638 1.093184 8.848810 2.180121 8.247600 10.393511 9.484379 8.759611 8.865370 10.185955 8.492365 6.970697 7.015183 5.635326 5.680188 2.524655 8.924689 4.355203 6.674186 0.000000 7.922182 5.734270 10.535963 2.929289 8.973574 6.580574 7.904126 6.272306 7.909820 4.911228 9.225195 8.725822 8.458811 8.471223 6.954707 8.039056 3.467259 7.677174 4.694001 8.164515 3.904496 8.640713 2.177813 8.842976 3.450848 9.288399 1.093182 9.368075 2.180136 9.460863 10.219333 7.924773 9.613494 8.959079 8.754709 7.689278 6.964157 7.475467 5.638376 8.797890 2.526044 9.155729 4.355168 9.911343 0.000000 C19H16Cl4N4O2 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 0 458.04089999999974 AuxInfo=1/0/N:11,12,13,22,23,26,27,24,25,18,19,16,17,28,29,20,21,14,15,3,4,1,2,9,10,7,8,5,6/E:(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,25.2,28.1,29.1/rA:45ClClClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;s11;s11;s5s7s12;s6s8s13;;;s9s16;s10s17;s1s16;s2s17;s16;s17;s20;s21;s22;s23;s3s24s26;s4s25s27;s11;s11;s12;s12;s13;s13;s7;s8;s18;s19;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1131625 0.0852968 0.0571917 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= 24753 NPrTT= 122918 LenC2= 18931 LenP2D= 55158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.99D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 314 314 314 314 314 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2940.95986660928 -2940.07870437291 0.881162236368 -2941.08624921514 -1.007544842229 -2941.39519281985 -0.308943604709 -2941.45463811663 -0.059445296780 -2941.50663653093 -0.051998414296 -2941.51121754273 -0.004581011806 -2941.51157811268 -0.000360569949 -2941.51168673486 -0.000108622178 -2941.51169783409 -0.000011099232 -2941.51177555156 -0.000077717465 -2941.51177936774 -0.000003816181 -2941.51176616968 0.000013198055 -2941.51178535407 -0.000019184386 -2941.51178593417 -0.000000580105 -2941.51178594211 -0.000000007937 -2941.51178594309 -0.000000000982 -2941.51178594336 -0.000000000266 -2941.51178594334 0.000000000018 -2941.51178594 19 2.931141399573e+03 -1.337500291553e+04 4.284013008901e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399412 IEndB= 399412 NGot= 402653184 MDV= 402396083 LenX= 402396083 LenY= 402270326 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652376 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.82D-14 1.00D-09 XBig12= 1.56D+03 2.58D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.82D-14 1.00D-09 XBig12= 4.94D+02 2.70D+00. 135 vectors produced by pass 2 Test12= 2.82D-14 1.00D-09 XBig12= 2.80D+00 1.67D-01. 135 vectors produced by pass 3 Test12= 2.82D-14 1.00D-09 XBig12= 3.95D-03 5.33D-03. 121 vectors produced by pass 4 Test12= 2.82D-14 1.00D-09 XBig12= 8.81D-07 5.54D-05. 21 vectors produced by pass 5 Test12= 2.82D-14 1.00D-09 XBig12= 1.30D-10 7.23D-07. 3 vectors produced by pass 6 Test12= 2.82D-14 1.00D-09 XBig12= 2.37D-14 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.60D-14 Solved reduced A of dimension 685 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 482.635 -62.684 250.714 22.864 51.895 227.975 953.994 -131.436 410.341 51.926 144.855 485.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9831.500S Sat Mar 3 05:53:45 2018 -100.72737 -100.72201 -100.72127 -100.71667 -18.76369 -18.74736 -14.08978 -14.07418 -14.06891 -14.05741 -10.03072 -10.01360 -9.99618 -9.99213 -9.99011 -9.98667 -9.97031 -9.95875 -9.95725 -9.95093 -9.94732 -9.94230 -9.94053 -9.93906 -9.93541 -9.93297 -9.93272 -9.92153 -9.91556 -9.20634 -9.20092 -9.20025 -9.19565 -7.03207 -7.02664 -7.02610 -7.02149 -7.01832 -7.01811 -7.01295 -7.01268 -7.01232 -7.01178 -7.00772 -7.00722 -0.99083 -0.97520 -0.94490 -0.93116 -0.84625 -0.84008 -0.81428 -0.80656 -0.80494 -0.79434 -0.76968 -0.76346 -0.74338 -0.71230 -0.70418 -0.69823 -0.69228 -0.67114 -0.62504 -0.60787 -0.58987 -0.58122 -0.57175 -0.56496 -0.55421 -0.54887 -0.53503 -0.51041 -0.50030 -0.48226 -0.47426 -0.46497 -0.45419 -0.44606 -0.44151 -0.43335 -0.43041 -0.42629 -0.41395 -0.41045 -0.40883 -0.40689 -0.40439 -0.39800 -0.39260 -0.38460 -0.37958 -0.37774 -0.35977 -0.35933 -0.35323 -0.35115 -0.34854 -0.34256 -0.33676 -0.32966 -0.32830 -0.32196 -0.32010 -0.30901 -0.29940 -0.29600 -0.29127 -0.28967 -0.28553 -0.28107 -0.26515 -0.26041 -0.25676 -0.25019 -0.24758 -0.24422 -0.22875 -0.21929 -0.21180 -0.20910 -0.11348 -0.10435 -0.07051 -0.06521 -0.05271 -0.05030 -0.04780 -0.03663 -0.02273 -0.01251 -0.01207 -0.00766 0.02318 0.04755 0.06677 0.07711 0.08245 0.08398 0.08724 0.10415 0.10949 0.11101 0.11611 0.11811 0.12406 0.12735 0.12927 0.13190 0.13602 0.14256 0.14602 0.14984 0.15205 0.15909 0.17125 0.17860 0.18177 0.18640 0.19371 0.19842 0.20944 0.21370 0.21563 0.22395 0.22793 0.23568 0.23964 0.25414 0.25978 0.26470 0.26859 0.27347 0.27920 0.28484 0.29095 0.29369 0.30077 0.30192 0.30766 0.31438 0.31702 0.31804 0.32759 0.33081 0.33432 0.33545 0.34095 0.34282 0.34522 0.34894 0.35485 0.35786 0.36360 0.36515 0.36904 0.37271 0.37461 0.37752 0.38279 0.38417 0.39112 0.39161 0.39707 0.40025 0.40123 0.40769 0.41109 0.41265 0.41846 0.42059 0.43377 0.44286 0.44485 0.46279 0.48136 0.48385 0.48858 0.49428 0.49635 0.49929 0.50193 0.50611 0.51103 0.52612 0.53218 0.54640 0.55766 0.56085 0.57303 0.58611 0.59341 0.59945 0.60400 0.60798 0.61795 0.62312 0.62568 0.63726 0.64166 0.64881 0.65757 0.66626 0.67117 0.67760 0.68716 0.69213 0.69914 0.70364 0.71404 0.72594 0.74309 0.74661 0.74984 0.75944 0.77562 0.78725 0.79776 0.80450 0.82163 0.82760 0.83609 0.85000 0.85866 0.87064 0.87376 0.89774 0.91145 0.92165 0.92816 0.93552 0.94185 0.95821 0.96808 0.96944 0.97375 0.98450 0.98823 1.01163 1.01585 1.02958 1.03723 1.05692 1.06481 1.09815 1.10208 1.11178 1.11712 1.14762 1.15842 1.16302 1.16729 1.19683 1.20394 1.21697 1.22512 1.24344 1.26961 1.28743 1.30972 1.35930 1.38810 1.41874 1.43334 1.43633 1.51447 1.54427 1.69433 1.72537 5.85127 5.85977 5.86161 5.87431 5.88375 5.88990 5.89203 5.89459 5.89536 5.90829 5.91386 5.93493 8.75897 8.76702 8.83810 8.84466 22.22974 22.24026 22.37549 22.45625 22.47399 22.48058 22.54742 22.55256 22.55973 22.57057 22.57240 22.61215 22.63911 22.64638 22.65239 22.67429 22.67849 22.74832 22.75441 31.41047 31.42085 31.50934 31.51938 41.54309 41.55982 217.65415 217.66210 217.74876 217.75472 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 45 Cl Cl Cl Cl O O N N N N C C 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 -0.047184 -0.045762 -0.031869 -0.037473 -0.239843 -0.215507 -0.394227 -0.389592 0.036056 0.041143 -0.374979 -0.571922 -0.533581 0.281115 0.223190 0.566613 0.555796 -0.368500 -0.372958 -0.284471 -0.288127 -0.346754 -0.348826 -0.213539 -0.215967 -0.216201 -0.218495 -0.091313 -0.091895 0.228039 0.234459 0.251235 0.254426 0.238214 0.243407 0.297099 0.327267 0.237350 0.240407 0.291889 0.296664 0.284452 0.283465 0.263891 0.262807 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 28 29 Cl Cl Cl Cl O O N N N N C C C C C C C C C C C C C C C C C C C -0.047184 -0.045762 -0.031869 -0.037473 -0.239843 -0.215507 -0.097127 -0.062325 0.036056 0.041143 0.087519 -0.066260 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