Gaussian 09 GINC-KIMIK2034 CBGUSER 000265451 EM64L-G09RevD.01 5-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 391.1235999999997 0 1 AuxInfo=1/0/N:27,24,26,18,19,13,14,15,16,10,11,22,20,17,21,12,23,25,1,2,7,8,6,9,3,4,5/E:(4,5)(6,7)(8,9)(10,11)(19,20)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,25.1,26.1,27.1/rA:45ClClO1O1O1NN2NNCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s12;s12;s1s10;s2s11;;s13s17;s14s17;s7s17;;s21;s9s22;s21;s3s8s21;s23;s24s26;s10;s10;s11;s11;s13;s14;s15;s15;s16;s16;s18;s19;s20;s22;s24;s26;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29842.inp" -scrdir="/scratch/" chk=000265451.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 000265451 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 16 16 16 14 14 14 14 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 1 1 34.9688527 34.9688527 15.9949146 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 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 3 0 0 0 2 2 2 2 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 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 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 21 21 21 22 22 23 24 24 26 26 27 15 16 25 9 9 10 11 12 8 20 25 45 23 15 28 29 16 30 31 13 14 18 32 19 33 34 35 36 37 18 19 20 38 39 40 22 24 25 23 41 26 27 42 27 43 44 1.7877 1.7879 1.2057 1.219 1.2197 1.4789 1.4785 1.4043 1.3764 1.3068 1.4205 1.0263 1.4815 1.5339 1.1176 1.1147 1.534 1.1147 1.1175 1.418 1.4173 1.3897 1.0871 1.3892 1.0878 1.1053 1.1076 1.1054 1.1073 1.4067 1.4084 1.47 1.091 1.0959 1.101 1.396 1.404 1.5072 1.4032 1.0972 1.4036 1.3983 1.0948 1.3963 1.0966 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 10 11 8 7 7 25 4 4 5 6 6 6 15 15 28 6 6 6 16 16 30 6 6 13 12 12 18 12 12 19 1 1 1 10 10 34 2 2 2 11 11 36 18 18 19 13 13 17 14 14 17 7 7 17 22 22 24 21 21 23 9 9 22 21 21 27 3 3 8 23 23 27 24 24 26 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 11 12 12 20 25 45 45 5 23 23 15 28 29 28 29 29 16 30 31 30 31 31 13 14 14 18 32 32 19 33 33 10 34 35 34 35 35 11 36 37 36 37 37 19 20 20 17 38 38 17 39 39 17 40 40 24 25 25 23 41 41 22 26 26 27 42 42 8 21 21 27 43 43 26 44 44 116.4723 121.764 121.7608 118.9735 117.9476 121.618 120.43 125.1372 117.5043 117.357 110.2436 110.3319 109.9588 110.1662 110.3341 105.7181 110.312 109.9522 110.2705 110.2986 110.221 105.6935 120.539 120.5756 118.8854 120.1106 120.7633 119.1249 120.2195 120.822 118.958 107.8888 108.1406 108.2306 112.4173 112.1233 107.8941 107.9241 108.1311 108.223 112.3814 112.136 107.8989 118.7585 119.1891 122.0523 121.0677 119.0009 119.9314 120.9581 119.6223 119.4195 119.0968 125.696 115.2071 120.5289 121.1032 118.2961 118.6779 121.498 119.8211 119.1926 119.4053 121.4021 120.066 119.6761 120.2556 124.8779 123.5629 111.5495 119.0927 119.8127 121.0944 120.2245 119.9417 119.8323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 20 20 8 8 7 7 45 45 4 4 5 5 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 14 14 6 6 13 13 12 12 32 32 12 12 33 33 19 19 20 20 18 18 20 20 18 18 19 19 24 24 25 25 22 22 25 25 22 22 24 24 21 21 41 41 9 9 22 22 21 21 42 42 23 23 43 43 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 8 8 20 20 25 25 25 25 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 27 15 28 29 15 28 29 16 30 31 16 30 31 13 14 13 14 25 45 17 40 3 21 3 21 22 26 22 26 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 18 32 18 32 19 33 19 33 17 38 17 38 17 39 17 39 13 38 13 38 14 39 14 39 7 40 7 40 23 41 23 41 27 42 27 42 3 8 3 8 9 26 9 26 27 43 27 43 26 44 26 44 24 44 24 44 -94.0043 144.091 27.8639 86.6055 -35.2992 -151.5264 -93.4166 28.4478 144.605 85.9737 -152.162 -36.0047 179.4046 -0.6946 0.0465 179.9474 -179.6025 -0.3627 -179.8498 0.0691 1.8958 -179.2064 -177.3534 1.5443 176.5315 -3.4026 -3.8874 176.1785 178.925 59.7773 -61.9917 -59.0723 -178.22 60.011 57.2793 -61.8685 176.3625 -179.2149 61.6476 -60.1107 59.1258 -60.0117 178.23 -57.2073 -176.3449 61.8969 179.7801 0.1878 -0.1224 -179.7147 -179.9083 0.3548 -0.0058 -179.7428 0.1701 -179.8483 179.7691 -0.2493 0.0887 -179.9712 179.8305 -0.2293 -0.087 179.9316 179.9734 -0.008 -0.0434 -179.9837 179.8944 -0.0459 179.9165 -0.0107 -0.021 -179.9482 1.0694 -178.297 177.9365 -1.4298 -0.9431 178.5043 -177.8967 1.5507 -120.9258 60.1594 56.0095 -122.9053 179.3661 -0.7011 -1.2567 178.6761 -179.8728 0.3217 0.1946 -179.611 0.4208 179.9721 -179.0234 0.5279 -0.0499 -179.6017 179.7531 0.2013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 270 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= 21321 NPrTT= 107572 LenC2= 14335 LenP2D= 43496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.78D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00323 0.00329 0.00611 0.00706 0.00883 0.00933 0.01094 0.01247 0.01469 0.01607 0.01629 0.01732 0.01743 0.01821 0.01877 0.01962 0.01971 0.02024 0.02046 0.02070 0.02072 0.02081 0.02085 0.02101 0.02112 0.02119 0.02131 0.02157 0.02165 0.02635 0.03049 0.04395 0.04600 0.04651 0.05016 0.05381 0.05449 0.05480 0.05722 0.05732 0.09071 0.09120 0.09432 0.12751 0.12874 0.13880 0.15522 0.15651 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16022 0.16067 0.16115 0.16126 0.19938 0.21424 0.21843 0.21988 0.22001 0.22041 0.22077 0.22271 0.22464 0.22750 0.23012 0.23324 0.23806 0.24174 0.24984 0.25000 0.25001 0.25006 0.25035 0.25087 0.25579 0.25941 0.27106 0.28550 0.28980 0.29113 0.29943 0.31802 0.32020 0.32115 0.32265 0.32592 0.32938 0.33029 0.33094 0.33108 0.33590 0.33945 0.34051 0.34137 0.34238 0.34333 0.34607 0.34707 0.34972 0.35053 0.35162 0.35452 0.35962 0.40446 0.40925 0.41244 0.41381 0.42148 0.43357 0.43714 0.44184 0.45033 0.45492 0.45715 0.45838 0.46372 0.46582 0.48217 0.50668 0.65862 0.78336 0.95365 1.00143 RFO step: Lambda=-6.24139317D-08. 1 2 0.00115313 0.00000059 0.00000034 0.00000010 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 A75 A76 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 3.56934 3.57061 2.38378 2.43718 2.44199 2.78706 2.78584 2.66275 2.62076 2.49514 2.64691 1.94831 2.80859 2.91182 2.08601 2.08676 2.91178 2.08657 2.08652 2.70270 2.71063 2.65386 2.06658 2.64506 2.06708 2.07915 2.07733 2.07893 2.07742 2.68535 2.69329 2.75862 2.07394 2.06895 2.09917 2.67340 2.68478 2.85891 2.66493 2.06824 2.66607 2.66541 2.06875 2.66647 2.06548 2.06797 2.04121 2.12257 2.11940 2.03622 2.10046 2.09556 2.08560 2.16541 2.05972 2.05805 1.93841 1.93699 1.90336 1.92062 1.90274 1.85967 1.93587 1.90488 1.93644 1.90413 1.92056 1.86011 2.11778 2.11491 2.05050 2.10854 2.10917 2.06547 2.11524 2.10526 2.06268 1.90408 1.84857 1.85064 1.95968 1.96558 1.92808 1.90618 1.84815 1.85026 1.95964 1.96455 1.92791 2.05484 2.09866 2.12969 2.12186 2.07414 2.08718 2.11538 2.10037 2.06743 2.11552 2.13271 2.03495 2.07968 2.16549 2.03748 2.07553 2.15244 2.05452 2.06650 2.07760 2.13907 2.10970 2.05387 2.11954 2.16008 2.12080 2.00214 2.06049 2.08787 2.13479 2.10171 2.09230 2.08917 -1.66087 2.47984 0.43639 1.48053 -0.66194 -2.70539 -1.66509 0.43328 2.47787 1.47670 -2.70812 -0.66353 3.09800 -0.04256 -0.04380 3.09884 -3.10525 -0.02403 -3.13868 0.00062 0.06159 -3.09941 -3.01997 0.10221 3.13344 -0.00206 -0.01309 3.13461 3.14094 1.09726 -1.09246 -0.99035 -3.03402 1.05944 1.04331 -1.00036 3.09310 -3.12560 1.11312 -1.07553 1.05877 -0.98570 3.10884 -0.97619 -3.02066 1.07388 3.13915 -0.00607 -0.00344 3.13451 3.13888 -0.00644 -0.00171 3.13615 0.00559 -3.14085 -3.13245 0.00429 0.00485 3.14117 -3.13310 0.00322 -0.00245 -3.13915 3.13988 0.00317 -0.00275 -3.13917 3.13809 0.00168 3.12614 -0.01328 -0.01468 3.12908 0.02003 -3.08048 3.12505 0.02454 -0.02034 3.10924 -3.12802 0.00157 -2.78963 0.37089 0.31620 -2.80646 3.14104 -0.00688 -0.03933 3.09594 3.12876 -0.00472 -0.00647 -3.13995 0.00694 -3.13681 -3.12220 0.01724 0.00641 -3.13303 3.13966 0.00022 -0.00003 -0.00003 0.00005 0.00003 0.00006 -0.00001 -0.00001 -0.00001 0.00004 0.00005 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 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0.00005 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00003 0.00002 0.00002 0.00000 0.00005 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00010 0.00003 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00008 0.00003 -0.00004 0.00004 -0.00007 0.00005 0.00001 -0.00002 0.00000 -0.00005 -0.00001 0.00010 -0.00001 0.00000 -0.00010 0.00006 0.00000 0.00004 -0.00001 0.00001 -0.00006 0.00005 -0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00010 0.00005 -0.00009 -0.00003 -0.00002 0.00000 0.00006 0.00008 -0.00006 -0.00002 -0.00005 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00005 -0.00003 -0.00002 0.00017 -0.00015 -0.00006 0.00000 0.00006 0.00006 0.00002 -0.00007 0.00000 -0.00015 0.00016 -0.00005 0.00007 -0.00002 -0.00001 0.00000 0.00001 -0.00038 -0.00035 -0.00030 -0.00029 -0.00026 -0.00022 0.00035 0.00029 0.00026 0.00026 0.00021 0.00017 -0.00038 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0.00000 0.00004 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00009 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00007 0.00006 -0.00009 0.00006 -0.00004 0.00004 0.00000 -0.00005 -0.00002 0.00000 -0.00001 0.00008 0.00000 -0.00001 -0.00006 0.00005 -0.00001 0.00005 -0.00001 0.00003 -0.00006 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00010 0.00004 -0.00012 -0.00002 -0.00001 0.00001 0.00006 0.00007 -0.00007 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00007 0.00003 -0.00006 0.00012 -0.00008 -0.00003 0.00026 -0.00023 -0.00009 -0.00001 0.00010 0.00008 -0.00003 -0.00004 -0.00001 -0.00019 0.00020 -0.00009 0.00009 0.00000 0.00000 -0.00001 0.00001 -0.00049 -0.00043 -0.00042 -0.00041 -0.00035 -0.00034 0.00026 0.00019 0.00018 0.00018 0.00012 0.00010 -0.00046 -0.00084 -0.00039 -0.00076 -0.00064 0.00008 0.00023 -0.00048 -0.00032 -0.00010 -0.00103 -0.00081 -0.00015 -0.00021 -0.00014 -0.00021 -0.00056 -0.00062 -0.00051 -0.00062 -0.00069 -0.00057 -0.00058 -0.00064 -0.00053 -0.00011 -0.00015 -0.00003 -0.00001 -0.00005 0.00006 -0.00002 -0.00006 0.00005 -0.00016 -0.00023 0.00020 0.00012 0.00018 -0.00006 -0.00017 -0.00041 -0.00004 -0.00006 0.00003 0.00001 -0.00001 0.00003 0.00022 0.00027 -0.00015 -0.00012 -0.00009 -0.00006 0.00017 0.00013 0.00011 0.00007 0.00007 0.00073 0.00013 0.00079 0.00003 -0.00005 -0.00040 -0.00048 -0.00017 -0.00009 0.00023 0.00031 -0.00003 -0.00025 -0.00045 -0.00067 0.00006 0.00013 0.00014 0.00021 -0.00008 0.00011 -0.00014 0.00005 0.00015 0.00012 0.00007 0.00004 0.00001 0.00003 -0.00019 -0.00016 3.56917 3.57043 2.38386 2.43720 2.44206 2.78702 2.78581 2.66271 2.62084 2.49522 2.64680 1.94828 2.80874 2.91186 2.08596 2.08676 2.91184 2.08656 2.08650 2.70270 2.71061 2.65386 2.06661 2.64505 2.06710 2.07917 2.07734 2.07894 2.07741 2.68539 2.69333 2.75859 2.07395 2.06895 2.09917 2.67341 2.68476 2.85901 2.66495 2.06825 2.66605 2.66541 2.06877 2.66649 2.06547 2.06797 2.04118 2.12257 2.11944 2.03629 2.10052 2.09548 2.08566 2.16537 2.05976 2.05805 1.93837 1.93697 1.90336 1.92061 1.90282 1.85968 1.93586 1.90482 1.93649 1.90412 1.92061 1.86011 2.11781 2.11485 2.05052 2.10853 2.10919 2.06546 2.11523 2.10524 2.06271 1.90410 1.84866 1.85068 1.95956 1.96556 1.92807 1.90620 1.84821 1.85033 1.95957 1.96452 1.92788 2.05481 2.09868 2.12970 2.12187 2.07413 2.08717 2.11540 2.10035 2.06743 2.11555 2.13265 2.03498 2.07962 2.16561 2.03740 2.07549 2.15271 2.05429 2.06641 2.07758 2.13917 2.10978 2.05384 2.11950 2.16007 2.12061 2.00234 2.06040 2.08796 2.13479 2.10171 2.09229 2.08918 -1.66136 2.47941 0.43597 1.48012 -0.66230 -2.70574 -1.66483 0.43348 2.47804 1.47688 -2.70800 -0.66343 3.09753 -0.04339 -0.04418 3.09808 -3.10589 -0.02395 -3.13845 0.00014 0.06127 -3.09951 -3.02100 0.10140 3.13329 -0.00227 -0.01323 3.13440 3.14038 1.09664 -1.09297 -0.99097 -3.03471 1.05887 1.04273 -1.00101 3.09257 -3.12570 1.11297 -1.07556 1.05876 -0.98575 3.10890 -0.97621 -3.02072 1.07393 3.13899 -0.00631 -0.00325 3.13464 3.13907 -0.00650 -0.00188 3.13574 0.00556 -3.14091 -3.13242 0.00430 0.00484 3.14120 -3.13287 0.00349 -0.00260 -3.13928 3.13979 0.00311 -0.00258 -3.13904 3.13820 0.00175 3.12621 -0.01255 -0.01455 3.12988 0.02006 -3.08053 3.12464 0.02406 -0.02051 3.10915 -3.12778 0.00188 -2.78966 0.37064 0.31575 -2.80713 3.14110 -0.00675 -0.03919 3.09615 3.12868 -0.00461 -0.00661 -3.13990 0.00708 -3.13670 -3.12213 0.01728 0.00642 -3.13299 3.13947 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.005721 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.134280e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 21 21 21 22 22 23 24 24 26 26 27 15 16 25 9 9 10 11 12 8 20 25 45 23 15 28 29 16 30 31 13 14 18 32 19 33 34 35 36 37 18 19 20 38 39 40 22 24 25 23 41 26 27 42 27 43 44 1.8888 1.8895 1.2614 1.2897 1.2922 1.4748 1.4742 1.4091 1.3868 1.3204 1.4007 1.031 1.4862 1.5409 1.1039 1.1043 1.5408 1.1042 1.1041 1.4302 1.4344 1.4044 1.0936 1.3997 1.0939 1.1002 1.0993 1.1001 1.0993 1.421 1.4252 1.4598 1.0975 1.0948 1.1108 1.4147 1.4207 1.5129 1.4102 1.0945 1.4108 1.4105 1.0947 1.411 1.093 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 10 11 8 7 7 25 4 4 5 6 6 6 15 15 28 6 6 6 16 16 30 6 6 13 12 12 18 12 12 19 1 1 1 10 10 34 2 2 2 11 11 36 18 18 19 13 13 17 14 14 17 7 7 17 22 22 24 21 21 23 9 9 22 21 21 27 3 3 8 23 23 27 24 24 26 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 11 12 12 20 25 45 45 5 23 23 15 28 29 28 29 29 16 30 31 30 31 31 13 14 14 18 32 32 19 33 33 10 34 35 34 35 35 11 36 37 36 37 37 19 20 20 17 38 38 17 39 39 17 40 40 24 25 25 23 41 41 22 26 26 27 42 42 8 21 21 27 43 43 26 44 44 116.953 121.6144 121.4326 116.6667 120.3474 120.0669 119.496 124.0686 118.0133 117.9175 111.0629 110.9815 109.0545 110.0436 109.0192 106.5515 110.9174 109.1414 110.9499 109.0986 110.04 106.5767 121.3398 121.1752 117.485 120.8105 120.8465 118.3427 121.1942 120.6224 118.183 109.0955 105.9152 106.0337 112.2812 112.6193 110.4706 109.2163 105.891 106.0121 112.2789 112.5604 110.4611 117.7335 120.2442 122.0224 121.5734 118.8396 119.5864 121.2024 120.3421 118.4548 121.2103 122.1955 116.5941 119.1567 124.0734 116.7388 118.9188 123.3259 117.7153 118.4019 119.0375 122.5597 120.877 117.6783 121.441 123.7632 121.5131 114.7141 118.0573 119.6263 122.3147 120.4192 119.8799 119.7008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 20 20 8 8 7 7 45 45 4 4 5 5 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 14 14 6 6 13 13 12 12 32 32 12 12 33 33 19 19 20 20 18 18 20 20 18 18 19 19 24 24 25 25 22 22 25 25 22 22 24 24 21 21 41 41 9 9 22 22 21 21 42 42 23 23 43 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 8 8 20 20 25 25 25 25 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 15 28 29 15 28 29 16 30 31 16 30 31 13 14 13 14 25 45 17 40 3 21 3 21 22 26 22 26 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 18 32 18 32 19 33 19 33 17 38 17 38 17 39 17 39 13 38 13 38 14 39 14 39 7 40 7 40 23 41 23 41 27 42 27 42 3 8 3 8 9 26 9 26 27 43 27 43 26 44 26 44 24 44 24 -95.1607 142.0844 25.0035 84.8283 -37.9266 -155.0076 -95.4025 24.8253 141.9713 84.6085 -155.1637 -38.0177 177.5021 -2.4383 -2.5095 177.5502 -177.9177 -1.3767 -179.8331 0.0354 3.5289 -177.5832 -173.0318 5.8561 179.5326 -0.1179 -0.7498 179.5996 179.9623 62.8686 -62.5935 -56.7429 -173.8367 60.7013 59.7773 -57.3165 177.2215 -179.0834 63.777 -61.6234 60.6632 -56.4763 178.1233 -55.9313 -173.0709 61.5287 179.8602 -0.348 -0.1973 179.5945 179.8448 -0.3691 -0.0977 179.6883 0.3205 -179.9573 -179.4763 0.2458 0.2779 179.9757 -179.5132 0.1846 -0.1402 -179.8603 179.9018 0.1817 -0.1577 -179.861 179.7995 0.0961 179.1148 -0.7607 -0.8413 179.2832 1.1474 -176.4986 179.052 1.406 -1.1656 178.1466 -179.2221 0.0901 -159.834 21.2505 18.1169 -160.7986 179.9684 -0.3941 -2.2533 177.3842 179.2646 -0.2704 -0.3707 -179.9057 0.3973 -179.7262 -178.8887 0.9877 0.3675 -179.5092 179.8891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.1235999999997 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1.411038 0.000000 2.944151 5.723606 8.616176 14.641159 12.867918 2.135318 6.834616 8.214286 13.367135 1.103867 3.371802 2.712302 4.097144 2.655162 2.181448 3.953748 5.039699 5.053247 3.979069 6.401294 10.449779 11.132041 12.536337 11.328515 8.964638 13.290068 12.714949 0.000000 2.956913 4.586493 10.231465 15.915306 14.021966 2.111387 8.232848 9.611650 14.630610 1.104265 2.568640 3.380105 4.555690 3.953432 2.168565 3.142762 6.165276 5.803632 5.343927 7.607206 11.937588 12.505008 13.909688 12.898507 10.480921 14.753071 14.265927 1.769868 0.000000 4.571610 2.969605 10.894308 15.723417 13.656715 2.111858 8.507422 9.819609 14.441373 2.569228 1.104164 3.379399 3.951725 4.558250 3.142588 2.169501 6.166925 5.346586 5.805782 7.602320 12.249123 12.565388 13.940144 13.382732 10.895833 14.953721 14.678544 3.590348 2.313723 0.000000 5.715376 2.939909 10.032125 14.272910 12.148430 2.134571 7.443086 8.666427 13.003539 3.371346 1.104140 2.708362 2.652829 4.097109 3.953493 2.181590 5.041151 3.982814 5.056126 6.388047 11.111684 11.277685 12.616653 12.332389 9.854857 13.710268 13.563342 4.231741 3.589811 1.770296 0.000000 6.801124 3.966544 8.553198 12.422001 10.319660 2.736632 5.828898 6.951446 11.163568 4.206723 2.586061 2.201211 1.093589 3.453732 4.994416 2.931784 3.440716 2.150907 3.913468 4.648492 9.392633 9.489954 10.799960 10.642554 8.222002 11.908389 11.821236 4.657732 4.725647 3.625629 2.067221 0.000000 3.989107 6.795501 6.664772 12.741972 11.021112 2.733813 4.935287 6.313273 11.472035 2.584152 4.203256 2.202834 3.451911 1.093852 2.937230 4.987357 3.437107 3.905760 2.145203 4.667509 8.504998 9.202139 10.608502 9.399349 7.013420 11.352528 10.784751 2.064585 3.623110 4.723967 4.654049 4.380036 0.000000 2.432662 5.700459 10.184202 15.638666 13.685297 2.800579 8.227903 9.574388 14.354617 2.206891 3.232444 3.760479 4.845910 4.199050 1.100238 4.587114 6.273722 5.977049 5.469123 7.650242 11.843265 12.316595 13.712669 12.869008 10.418871 14.619867 14.210887 3.109628 2.520143 2.732105 3.657925 5.061696 3.880832 0.000000 2.433717 6.661437 8.506531 14.281403 12.440532 2.802989 6.772501 8.114553 13.005610 2.210337 3.897745 3.135884 4.379447 2.958238 1.099274 5.184716 5.118644 5.205037 4.090978 6.397626 10.286117 10.861968 12.259698 11.241787 8.836563 13.086206 12.599615 2.561262 3.103948 3.879773 4.273541 4.968844 2.442079 1.806901 0.000000 5.690959 2.432841 10.896292 15.797272 13.835089 2.804498 8.553871 9.825720 14.538438 3.238241 2.206756 3.763476 4.198797 4.852620 4.590139 1.100120 6.278545 5.473471 5.983633 7.648378 12.228044 12.619989 13.969298 13.277531 10.893251 14.902556 14.564936 3.666823 2.734809 2.516033 3.109178 3.881883 5.065010 4.695601 5.312233 0.000000 6.644670 2.434046 9.960680 14.288463 12.286822 2.791569 7.422580 8.599557 13.045445 3.886878 2.209629 3.117831 2.943678 4.362030 5.176331 1.099321 5.104669 4.081771 5.190748 6.369489 11.014703 11.268194 12.578845 12.142360 9.777964 13.581641 13.364924 4.260499 3.869916 3.104365 2.565682 2.436335 4.948001 5.301950 5.594495 1.806740 0.000000 8.342545 6.264127 6.834847 9.994935 7.902519 4.632508 4.031744 4.881998 8.747017 5.949910 4.948614 3.450218 2.159536 3.909741 6.593708 5.224214 2.182613 1.097482 3.436093 2.715554 7.238912 7.180957 8.442266 8.551936 6.249000 9.597139 9.630816 6.082505 6.703260 5.984747 4.439206 2.452925 5.003240 6.855967 6.205689 6.053320 4.465537 0.000000 6.306824 8.338421 4.254269 10.371749 8.778273 4.643733 2.575975 3.913027 9.119590 4.963063 5.958970 3.461785 3.915132 2.169360 5.245675 6.596627 2.171844 3.425281 1.094841 2.734814 6.037815 6.784154 8.182532 6.942754 4.543976 8.887976 8.321363 4.453759 5.998157 6.715252 6.089367 5.008141 2.469468 6.065383 4.488920 6.871914 6.193723 4.337793 0.000000 9.402249 8.590228 4.737395 7.797646 5.848030 6.314652 2.130795 2.552262 6.528863 7.363792 7.006466 4.928956 4.085568 4.655221 7.856111 7.347150 2.194729 2.683125 3.493785 1.110834 4.824923 4.780438 6.074058 6.156255 3.951227 7.186038 7.205381 7.213570 8.275179 8.013757 6.628016 4.738953 5.603905 8.321795 7.213924 8.021050 6.565153 2.428981 3.830530 0.000000 12.572882 12.623456 4.096530 3.929833 2.377023 10.130762 3.972585 2.707522 2.648258 10.998637 10.942360 8.729438 8.055458 8.114071 11.229794 11.388075 5.876223 6.675193 6.752945 4.442995 2.213720 1.094465 2.149934 3.460470 2.883671 3.439313 3.926138 10.729964 12.002850 11.889602 10.522784 8.728885 8.828866 11.742148 10.377962 12.033643 10.618422 6.379125 6.500231 4.056440 0.000000 12.653391 14.428012 2.476658 6.093119 6.071664 11.233254 4.957352 3.985131 5.369233 11.621926 12.417401 9.922090 9.806377 8.810360 11.849178 12.817127 7.350171 8.627584 7.488096 6.168079 2.159123 3.422983 3.883213 1.094737 2.637667 3.448723 2.190605 10.984390 12.620103 13.288849 12.362953 10.752659 9.086217 12.658346 10.977874 13.134132 12.119532 8.813830 6.684787 6.499015 4.355953 0.000000 16.166765 16.720420 6.165024 2.436097 3.977727 14.109778 7.600888 6.227230 2.695267 14.820455 15.039677 12.707873 12.165518 11.895538 15.052718 15.399042 9.846689 10.793700 10.496148 8.406171 3.946584 3.452327 2.170172 3.452684 5.457119 1.093003 2.198768 14.376526 15.829776 15.992802 14.717267 12.895003 12.441275 15.683685 14.159627 15.934579 14.581661 10.549182 9.978099 8.159440 4.316207 4.374234 0.000000 15.126840 16.518273 4.890090 4.852544 5.775525 13.535903 7.062975 5.846860 4.665359 14.025740 14.640575 12.182392 11.903015 11.161309 14.253893 15.002613 9.462232 10.625971 9.797943 8.137336 3.450951 3.928317 3.415880 2.173679 4.671885 2.172259 1.094321 13.430075 15.027687 15.550788 14.493454 12.772371 11.518162 15.015067 13.364201 15.385396 14.239276 10.625451 9.076989 8.209730 5.020302 2.526779 2.537670 0.000000 10.835619 10.827431 3.253013 5.875010 4.258362 8.261843 2.102153 1.031002 4.614562 9.115855 9.123788 6.852801 6.238285 6.223867 9.490097 9.491611 3.971816 4.868114 4.857163 2.512616 2.587694 2.559495 3.899389 3.950222 2.108777 4.925608 4.928964 8.797028 10.090752 10.098978 8.812164 6.985128 6.966601 10.066428 8.713593 10.073060 8.709253 4.715146 4.671479 2.286314 2.080160 4.452363 5.929470 5.951486 0.000000 0.2843213 0.0387834 0.0350376 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= 278 279 279 280 282 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 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= 21321 NPrTT= 107572 LenC2= 14223 LenP2D= 43138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.18D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 278 278 278 278 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2059.23473025525 -2059.28946115274 -0.054730897484 -2056.91643592661 2.373025226129 -2059.51275450089 -2.596318574287 -2059.64929143247 -0.136536931579 -2059.71179929007 -0.062507857592 -2059.73224707589 -0.020447785827 -2059.75362176359 -0.021374687694 -2059.75732507158 -0.003703307997 -2059.75750210717 -0.000177035585 -2059.75759156686 -0.000089459692 -2059.75762008535 -0.000028518491 -2059.75765052967 -0.000030444315 -2059.75766320850 -0.000012678835 -2059.75766606465 -0.000002856152 -2059.75780286066 -0.000136796009 -2059.75780877202 -0.000005911364 -2059.75780582251 0.000002949512 -2059.75780892190 -0.000003099388 -2059.75780914761 -0.000000225713 -2059.75780915310 -0.000000005487 -2059.75780915351 -0.000000000413 -2059.75780915354 -0.000000000024 -2059.75780915354 -0.000000000007 -2059.75780915 24 2.053153448116e+03 -9.627812694306e+03 3.122929139805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 939524096 MDV= 939311187 LenX= 939311187 LenY= 939207062 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. -1.03490888e+00 -1.50517229e+00 3.46987515e-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 8 8 8 7 7 7 7 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 1 1 -0.014345287 0.027607745 0.022816188 -0.025438784 -0.020477781 -0.020627531 -0.021061427 0.048106491 0.052943261 0.094572347 -0.020870088 -0.006619930 -0.057959935 0.030065209 -0.071690625 -0.010132781 0.001720996 0.001055624 0.003166175 0.002934609 0.002698877 0.002633789 0.008252609 0.005948724 -0.029751828 -0.007312248 0.063996266 0.005286552 -0.009867364 0.001902462 0.008188930 0.007910961 -0.002823798 -0.015585260 0.001097291 -0.001077229 -0.004237670 -0.001274207 -0.001963279 0.001204126 0.002409762 0.002745654 0.013365722 -0.014349610 -0.021686946 0.019536358 0.008674295 0.020159661 0.017907423 -0.006175148 -0.003720340 0.001553588 -0.004140394 -0.004453554 0.004952289 0.008094633 0.009333382 -0.017034661 0.002862330 0.000913401 -0.009523679 0.001625074 0.004639032 -0.001758489 0.001016201 -0.014220530 -0.003747777 -0.000848600 0.010596202 -0.002060366 -0.000565156 0.010759456 0.016072317 -0.051154874 -0.055117193 0.014155384 -0.002211201 -0.008012770 0.004210855 -0.003250086 0.009230594 -0.005287853 0.000998406 -0.006512064 0.004820669 0.001998119 -0.003786017 0.004233628 -0.003761444 0.003097854 -0.004253950 0.000710622 0.007083632 -0.001770805 -0.002858008 -0.002009215 -0.000143025 0.002905758 0.001785501 0.000208643 -0.002375686 0.002631675 -0.003127184 -0.002934791 0.002082920 0.000839013 0.002007810 -0.002737350 -0.001901462 0.003869851 -0.001888723 0.001940601 -0.002866597 -0.002562865 0.001050778 -0.001532169 -0.001477531 0.005983964 -0.003119330 -0.002460368 0.001768346 -0.000864135 0.000921032 -0.000737327 0.000601683 -0.000313898 -0.002030385 0.000872901 -0.000970206 0.001069387 -0.000933935 0.001115559 0.003169050 -0.002600501 -0.001724998 0.094572347 0.017867090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2059.78891046029 -2059.78892657863 -0.000016118343 -2059.78892597632 0.000000602309 -2059.78892660753 -0.000000631215 -2059.78892670256 -0.000000095028 -2059.78892672180 -0.000000019239 -2059.78892672441 -0.000000002613 -2059.78892672455 -0.000000000133 -2059.78892672458 -0.000000000030 -2059.78892672 9 2.051865914371e+03 -9.569304928818e+03 3.094384027547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 939524096 MDV= 939311187 LenX= 939311187 LenY= 939207062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22404 0.97402 1.01227 1.08270 0.92794 1.79930 1.79717 1.79085 0.22799 0.22816 0.22863 0.87516 0.84759 0.76784 0.90221 0.88288 0.73704 0.74383 1.22404 0.97401 1.01228 1.08246 0.92814 1.79511 1.79991 1.79231 0.22833 0.22795 0.22853 0.82165 0.88246 0.78626 0.82306 0.93462 0.76680 1.13254 0.85915 0.97801 0.85642 1.31345 1.02343 1.03207 0.43656 0.32352 0.27081 1.13277 0.85881 0.99221 0.93113 0.88971 1.04577 1.34877 0.19237 0.36543 0.44177 1.13276 0.85883 0.99117 0.93019 1.11891 1.06369 1.10352 0.31964 0.37728 0.31324 1.15911 0.83117 0.80653 0.73405 0.94358 1.11616 1.02667 0.04232 0.34920 0.15778 1.15989 0.83010 0.90041 0.78520 0.82431 0.98263 1.05609 -0.05048 0.24563 0.21444 1.15921 0.83103 0.83375 0.73580 0.91666 1.10628 1.06205 0.12836 0.35853 0.28367 1.15967 0.83046 0.89493 0.64913 0.94756 0.96309 0.99624 0.06302 0.30211 0.17288 1.17432 0.81424 0.73476 0.63475 0.93728 0.83647 0.86570 0.20342 0.03452 0.15547 1.17432 0.81424 0.73472 0.63487 0.88947 0.86881 0.88140 0.16649 0.06244 0.16474 1.17442 0.81410 0.76786 0.31205 0.82729 0.84266 0.89346 -0.09136 0.06010 -0.05717 1.17429 0.81410 0.74438 0.53822 0.92555 0.84409 0.87219 0.07693 0.21127 0.16444 1.17431 0.81406 0.74532 0.54343 0.91864 0.84710 0.87238 0.03527 0.22838 0.17091 1.17448 0.81408 0.73609 0.77147 0.93339 0.83590 0.81079 0.26471 0.09128 0.15161 1.17448 0.81408 0.73615 0.77123 0.86988 0.87991 0.82974 0.21893 0.12380 0.16603 1.17431 0.81401 0.75484 0.40403 0.89616 0.84612 0.88073 -0.11948 0.02265 -0.14695 1.17439 0.81398 0.75030 0.58086 0.92304 0.81655 0.86773 0.11702 0.21090 0.16279 1.17439 0.81395 0.75214 0.59575 0.93341 0.80425 0.86851 0.11599 0.17821 0.16571 1.17437 0.81406 0.76636 0.52015 0.91808 0.82793 0.85392 0.06653 0.23466 0.21501 1.17437 0.81390 0.75518 0.47647 0.90474 0.78567 0.91098 -0.05734 0.20248 -0.27159 1.17434 0.81395 0.74961 0.59799 0.91875 0.76179 0.94360 0.16438 0.21518 0.13594 1.17440 0.81394 0.76822 0.36118 0.93913 0.83925 0.79446 -0.19247 0.20177 -0.07223 1.17443 0.81398 0.75945 0.58497 0.91551 0.73294 0.94684 0.05276 0.19601 0.18050 1.17448 0.81405 0.78801 0.21953 0.89247 0.78741 0.82234 0.11004 0.12888 0.08401 1.17440 0.81405 0.75842 0.56379 0.95581 0.74968 0.90285 0.15668 0.20083 0.08133 1.17440 0.81413 0.75681 0.53356 0.92840 0.76052 0.92035 0.02161 0.21406 0.05722 0.51230 0.23419 0.51331 0.23643 0.51334 0.23536 0.51231 0.23632 0.51756 0.24754 0.51726 0.24635 0.51050 0.22074 0.51064 0.19502 0.51047 0.21930 0.51083 0.19644 0.51535 0.25936 0.51035 0.20739 0.51345 0.27976 0.50766 0.22152 0.50717 0.20577 0.50597 0.20270 0.51307 0.24011 0.49447 0.21305 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 O O O N N N N 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 H H -0.049631 -0.051766 -0.225960 -0.198738 -0.209240 -0.166561 0.051774 -0.415353 0.020905 -0.390922 -0.391506 0.456595 -0.365461 -0.349808 -0.583794 -0.584233 0.473564 -0.417564 -0.402322 -0.391090 0.305132 -0.475539 0.372357 -0.357404 0.178781 -0.357830 -0.181058 0.253506 0.250254 0.251308 0.251364 0.234908 0.236399 0.268767 0.294334 0.270233 0.292737 0.225293 0.282262 0.206792 0.270820 0.287056 0.291334 0.246817 0.292486 0.00000 -9.43794324e-01 -5.94063951e-01 2.02627305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3989 -1.5100 0.5150 2.8810 -176.2763 -183.0183 -186.9218 2.2924 24.4272 -12.5967 5.7959 -0.9462 -4.8497 2.2924 24.4272 -12.5967 481.9986 54.4308 68.3168 197.2816 95.8105 256.0427 111.9974 30.1422 -0.5332 15.3470 -33941.9860 -2567.5344 -2378.1226 1219.8239 1515.0523 1120.6322 -903.0318 329.1682 -896.1606 -6540.9903 -6364.2705 -857.0540 -1095.7972 97.8886 464.6933 0 -2059.7889267 9.472E-9 1.778E-5 4.3090895,-0.7034901,-3.6055995,1.7043671,18.1610377,-9.365313 C01 [X(C18H18Cl2N4O3)] -0.9437943 -0.594064 0.2026273 @ 0.000011377 -0.000022004 -0.000011638 0.000017158 0.000018290 0.000015232 0.000008867 0.000035701 0.000042336 0.000029219 0.000002940 -0.000008860 -0.000046782 0.000005533 -0.000044596 0.000016549 0.000011809 0.000003909 0.000002751 0.000009724 0.000005614 0.000056143 0.000002336 0.000029729 0.000022118 -0.000003297 0.000027010 -0.000014095 -0.000019563 0.000007355 0.000000824 0.000017138 -0.000007325 -0.000002164 -0.000017784 0.000013721 -0.000001156 0.000005720 -0.000001990 -0.000005108 -0.000003685 0.000001476 -0.000002529 0.000025434 0.000036461 -0.000017819 -0.000026614 -0.000029394 0.000022878 -0.000002291 -0.000005003 -0.000013450 0.000002296 -0.000004251 -0.000005961 0.000011937 -0.000003480 -0.000048306 -0.000032223 -0.000007304 0.000026597 -0.000028058 0.000027701 -0.000017567 0.000017703 0.000002482 -0.000008580 0.000021547 0.000026820 -0.000024359 0.000006796 -0.000027004 -0.000028024 -0.000051138 -0.000073218 0.000004600 -0.000015155 -0.000006012 0.000011950 -0.000001301 0.000001296 -0.000008764 -0.000002362 -0.000014645 0.000001347 -0.000008648 0.000006232 0.000003950 0.000004192 0.000002710 -0.000010929 0.000007696 0.000009480 -0.000001069 -0.000003305 -0.000006251 -0.000006045 0.000013124 -0.000000691 0.000000169 -0.000005188 -0.000004940 0.000009364 -0.000001327 0.000006834 0.000001364 0.000000975 0.000005404 0.000001441 0.000004663 0.000000025 0.000000879 0.000002093 -0.000006263 -0.000001063 -0.000003135 0.000004725 0.000004166 0.000017966 -0.000007701 0.000007459 -0.000005254 -0.000015527 0.000005302 -0.000002454 0.000008151 0.000004243 0.000006232 0.000000773 0.000000449 -0.000007874 0.000000328 -0.000007392 0.000010815 0.000000284 391.1235999999997 AuxInfo=1/0/N:27,24,26,18,19,13,14,15,16,10,11,22,20,17,21,12,23,25,1,2,7,8,6,9,3,4,5/E:(4,5)(6,7)(8,9)(10,11)(19,20)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,25.1,26.1,27.1/rA:45ClClO1O1O1NN2NNCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s12;s12;s1s10;s2s11;;s13s17;s14s17;s7s17;;s21;s9s22;s21;s3s8s21;s23;s24s26;s10;s10;s11;s11;s13;s14;s15;s15;s16;s16;s18;s19;s20;s22;s24;s26;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000265451 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H18Cl2N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 391.1235999999997 0 1 AuxInfo=1/0/N:27,24,26,18,19,13,14,15,16,10,11,22,20,17,21,12,23,25,1,2,7,8,6,9,3,4,5/E:(4,5)(6,7)(8,9)(10,11)(19,20)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,25.1,26.1,27.1/rA:45ClClO1O1O1NN2NNCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s12;s12;s1s10;s2s11;;s13s17;s14s17;s7s17;;s21;s9s22;s21;s3s8s21;s23;s24s26;s10;s10;s11;s11;s13;s14;s15;s15;s16;s16;s18;s19;s20;s22;s24;s26;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30656.inp" -scrdir="/scratch/" chk=000265451-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 000265451 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 16 16 16 14 14 14 14 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 1 1 34.9688527 34.9688527 15.9949146 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 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 3 0 0 0 2 2 2 2 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 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| 0.000189 0.000042 0.118709 0.025582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.798594e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2363.2660871482 322 744 322 106 106 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 0 391.1235999999997 AuxInfo=1/0/N:27,24,26,18,19,13,14,15,16,10,11,22,20,17,21,12,23,25,1,2,7,8,6,9,3,4,5/E:(4,5)(6,7)(8,9)(10,11)(19,20)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,25.1,26.1,27.1/rA:45ClClO1O1O1NN2NNCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s12;s12;s1s10;s2s11;;s13s17;s14s17;s7s17;;s21;s9s22;s21;s3s8s21;s23;s24s26;s10;s10;s11;s11;s13;s14;s15;s15;s16;s16;s18;s19;s20;s22;s24;s26;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.351254 0.000000 10.242482 12.221348 0.000000 16.477475 16.231710 7.215285 0.000000 14.718712 14.126529 6.378133 2.280447 0.000000 4.150047 4.150179 8.843708 14.019379 12.053490 0.000000 8.802817 9.610917 2.807201 7.840180 6.255138 6.544117 0.000000 10.158946 10.779120 2.348848 6.493953 5.043599 7.891389 1.386848 0.000000 15.209521 14.997044 6.157316 1.289701 1.292243 12.732655 6.583366 5.255483 0.000000 2.801092 5.004755 9.208552 14.921692 13.045225 1.474848 7.224548 8.608267 13.636180 0.000000 4.995141 2.803721 10.064473 14.757090 12.698050 1.474205 7.595978 8.885126 13.478867 2.513848 0.000000 4.969867 4.957716 7.554417 12.618818 10.673003 1.409067 5.160918 6.495560 11.332689 2.517814 2.515016 0.000000 6.339000 4.801895 7.553101 11.850693 9.813755 2.475332 4.887600 6.089003 10.575290 3.833652 2.922454 1.430204 0.000000 4.823298 6.331857 6.398934 12.036818 10.229443 2.476999 4.299697 5.684290 10.756048 2.925329 3.834280 1.434403 2.448793 0.000000 1.888811 5.999706 9.385923 15.150072 13.274456 2.486547 7.559715 8.927514 13.867031 1.540867 3.377448 3.294562 4.576969 3.444827 0.000000 5.989245 1.889483 10.572205 15.123082 13.096954 2.483840 8.079725 9.319645 13.864785 3.377486 1.540848 3.287061 3.435734 4.572767 4.595665 0.000000 7.230941 7.213667 5.113012 9.763742 7.884047 4.290077 2.423212 3.670864 8.480609 5.214491 5.215062 2.881015 2.466042 2.461182 5.721338 5.716036 0.000000 7.317516 6.041048 6.473220 10.453788 8.431235 3.756934 3.705764 4.800539 9.180531 4.982301 4.326608 2.464805 1.404366 2.812306 5.617517 4.742217 1.421028 0.000000 6.058639 7.307872 5.094353 10.669773 8.916223 3.757528 2.900847 4.286416 9.393885 4.324787 4.983861 2.469101 2.820335 1.399704 4.746080 5.614166 1.425229 2.436303 0.000000 8.530415 8.492036 4.119998 8.321158 6.494914 5.749736 1.320371 2.304424 7.041616 6.644838 6.636607 4.340673 3.794886 3.805390 7.088263 7.071051 1.459800 2.498008 2.523632 0.000000 12.244768 13.217500 2.423846 4.813679 4.178201 10.295966 3.752590 2.454103 3.785152 10.920679 11.329285 8.912882 8.542776 8.003192 11.160746 11.754953 6.119348 7.243075 6.608337 4.753692 0.000000 12.963830 13.364610 3.699413 3.645921 2.763849 10.719697 4.298325 2.927666 2.488273 11.493011 11.620682 9.315647 8.750156 8.574063 11.730795 12.043011 6.450915 7.383671 7.182283 5.009612 1.414702 0.000000 14.362027 14.657561 4.840903 2.381764 2.382695 12.113162 5.702438 4.324660 1.486240 12.901110 12.986503 10.707258 10.099085 9.982415 13.136152 13.380250 7.835771 8.718321 8.590295 6.385976 2.433021 1.410220 0.000000 13.062837 14.405212 2.841982 5.016183 5.007664 11.374932 4.895402 3.711205 4.275120 11.888951 12.478703 10.018481 9.753959 9.008452 12.122601 12.878167 7.303773 8.494424 7.637543 5.999970 1.420722 2.445052 2.788937 0.000000 10.751128 12.005348 1.261441 6.202962 5.197445 8.902807 2.418300 1.400686 5.074388 9.460173 10.002467 7.541562 7.302134 6.556604 9.700603 10.465513 4.840328 6.079944 5.173221 3.595071 1.512871 2.586185 3.854328 2.498266 0.000000 15.080443 15.739897 5.092224 2.778391 3.653581 13.052139 6.528395 5.162320 2.496966 13.741812 14.007695 11.653589 11.149801 10.817879 13.975691 14.382320 8.803036 9.790382 9.418850 7.372887 2.854038 2.473989 1.410821 2.448645 4.364156 0.000000 14.455559 15.607212 4.244435 4.188131 4.801884 12.696351 6.171166 4.897103 3.780471 13.256835 13.756989 11.323991 10.977772 10.360799 13.488908 14.134036 8.552430 9.674658 8.978151 7.190593 2.462655 2.834034 2.419532 1.410474 3.813641 1.411038 0.000000 2.944150 5.723607 8.616176 14.641159 12.867919 2.135319 6.834616 8.214286 13.367135 1.103866 3.371803 2.712303 4.097145 2.655162 2.181448 3.953748 5.039700 5.053247 3.979070 6.401295 10.449779 11.132042 12.536337 11.328515 8.964638 13.290068 12.714949 0.000000 2.956913 4.586493 10.231464 15.915305 14.021966 2.111388 8.232847 9.611649 14.630609 1.104265 2.568640 3.380105 4.555689 3.953431 2.168565 3.142762 6.165276 5.803632 5.343926 7.607206 11.937587 12.505007 13.909687 12.898506 10.480921 14.753070 14.265926 1.769867 0.000000 4.571610 2.969606 10.894307 15.723417 13.656715 2.111858 8.507422 9.819608 14.441373 2.569228 1.104165 3.379400 3.951725 4.558250 3.142588 2.169502 6.166926 5.346587 5.805782 7.602320 12.249123 12.565388 13.940144 13.382732 10.895833 14.953720 14.678544 3.590349 2.313723 0.000000 5.715376 2.939910 10.032123 14.272910 12.148429 2.134570 7.443085 8.666426 13.003539 3.371346 1.104139 2.708361 2.652829 4.097108 3.953492 2.181590 5.041151 3.982813 5.056125 6.388046 11.111683 11.277684 12.616653 12.332388 9.854857 13.710267 13.563341 4.231741 3.589811 1.770296 0.000000 6.801124 3.966544 8.553197 12.422001 10.319660 2.736631 5.828897 6.951446 11.163568 4.206722 2.586060 2.201210 1.093588 3.453732 4.994416 2.931784 3.440716 2.150907 3.913467 4.648492 9.392633 9.489954 10.799960 10.642553 8.222002 11.908389 11.821236 4.657732 4.725646 3.625628 2.067220 0.000000 3.989106 6.795501 6.664772 12.741972 11.021112 2.733813 4.935287 6.313273 11.472035 2.584152 4.203256 2.202834 3.451911 1.093852 2.937230 4.987357 3.437108 3.905760 2.145203 4.667510 8.504998 9.202139 10.608502 9.399349 7.013420 11.352528 10.784751 2.064585 3.623109 4.723967 4.654048 4.380036 0.000000 2.432662 5.700459 10.184201 15.638665 13.685296 2.800579 8.227903 9.574387 14.354616 2.206890 3.232444 3.760478 4.845909 4.199050 1.100238 4.587114 6.273722 5.977049 5.469123 7.650241 11.843264 12.316595 13.712668 12.869007 10.418871 14.619866 14.210886 3.109628 2.520143 2.732104 3.657924 5.061695 3.880832 0.000000 2.433717 6.661437 8.506530 14.281403 12.440532 2.802989 6.772500 8.114552 13.005610 2.210337 3.897746 3.135884 4.379447 2.958238 1.099274 5.184717 5.118645 5.205037 4.090978 6.397626 10.286116 10.861968 12.259697 11.241786 8.836563 13.086205 12.599615 2.561262 3.103948 3.879773 4.273541 4.968844 2.442078 1.806901 0.000000 5.690959 2.432841 10.896292 15.797272 13.835089 2.804499 8.553871 9.825720 14.538438 3.238242 2.206756 3.763477 4.198797 4.852620 4.590140 1.100121 6.278546 5.473472 5.983633 7.648378 12.228044 12.619989 13.969298 13.277531 10.893251 14.902556 14.564937 3.666823 2.734809 2.516033 3.109178 3.881884 5.065010 4.695601 5.312233 0.000000 6.644670 2.434046 9.960679 14.288463 12.286822 2.791569 7.422580 8.599557 13.045444 3.886879 2.209630 3.117832 2.943677 4.362030 5.176332 1.099322 5.104670 4.081772 5.190748 6.369489 11.014703 11.268194 12.578845 12.142359 9.777964 13.581641 13.364924 4.260500 3.869916 3.104366 2.565682 2.436335 4.948001 5.301950 5.594495 1.806740 0.000000 8.342545 6.264127 6.834847 9.994934 7.902519 4.632508 4.031744 4.881998 8.747016 5.949910 4.948614 3.450218 2.159536 3.909742 6.593708 5.224215 2.182613 1.097482 3.436093 2.715554 7.238912 7.180957 8.442265 8.551935 6.249001 9.597139 9.630816 6.082506 6.703260 5.984747 4.439205 2.452925 5.003241 6.855967 6.205690 6.053320 4.465538 0.000000 6.306823 8.338421 4.254269 10.371749 8.778273 4.643733 2.575975 3.913027 9.119590 4.963062 5.958970 3.461785 3.915133 2.169360 5.245674 6.596628 2.171844 3.425281 1.094841 2.734814 6.037815 6.784155 8.182532 6.942754 4.543976 8.887976 8.321363 4.453759 5.998156 6.715252 6.089366 5.008141 2.469468 6.065382 4.488920 6.871915 6.193723 4.337794 0.000000 9.402248 8.590229 4.737394 7.797645 5.848030 6.314652 2.130795 2.552262 6.528863 7.363792 7.006466 4.928956 4.085568 4.655221 7.856111 7.347151 2.194729 2.683125 3.493785 1.110833 4.824922 4.780438 6.074057 6.156254 3.951227 7.186037 7.205381 7.213570 8.275179 8.013757 6.628016 4.738953 5.603905 8.321794 7.213924 8.021050 6.565153 2.428982 3.830530 0.000000 12.572882 12.623456 4.096529 3.929832 2.377023 10.130761 3.972586 2.707523 2.648257 10.998637 10.942360 8.729438 8.055459 8.114071 11.229794 11.388076 5.876222 6.675193 6.752945 4.442996 2.213720 1.094465 2.149934 3.460469 2.883671 3.439312 3.926138 10.729965 12.002850 11.889603 10.522784 8.728885 8.828867 11.742148 10.377962 12.033644 10.618422 6.379125 6.500232 4.056440 0.000000 12.653391 14.428013 2.476659 6.093118 6.071664 11.233254 4.957352 3.985131 5.369232 11.621926 12.417402 9.922090 9.806378 8.810360 11.849178 12.817128 7.350172 8.627584 7.488097 6.168079 2.159124 3.422983 3.883213 1.094737 2.637667 3.448722 2.190605 10.984391 12.620103 13.288849 12.362953 10.752659 9.086218 12.658346 10.977874 13.134133 12.119533 8.813830 6.684787 6.499016 4.355953 0.000000 16.166765 16.720421 6.165025 2.436097 3.977727 14.109778 7.600888 6.227231 2.695267 14.820456 15.039678 12.707873 12.165518 11.895539 15.052718 15.399043 9.846689 10.793700 10.496149 8.406172 3.946585 3.452327 2.170173 3.452686 5.457119 1.093004 2.198769 14.376527 15.829776 15.992802 14.717266 12.895004 12.441276 15.683685 14.159627 15.934580 14.581662 10.549182 9.978100 8.159440 4.316207 4.374234 0.000000 15.126840 16.518274 4.890091 4.852544 5.775524 13.535903 7.062975 5.846861 4.665359 14.025740 14.640575 12.182392 11.903015 11.161309 14.253893 15.002614 9.462232 10.625971 9.797943 8.137336 3.450952 3.928317 3.415880 2.173679 4.671884 2.172258 1.094321 13.430076 15.027686 15.550788 14.493453 12.772371 11.518163 15.015067 13.364201 15.385397 14.239277 10.625451 9.076989 8.209730 5.020301 2.526779 2.537670 0.000000 10.835619 10.827432 3.253012 5.875009 4.258362 8.261843 2.102153 1.031003 4.614562 9.115855 9.123788 6.852801 6.238285 6.223867 9.490097 9.491612 3.971816 4.868114 4.857163 2.512616 2.587693 2.559495 3.899388 3.950222 2.108777 4.925607 4.928963 8.797029 10.090752 10.098978 8.812164 6.985129 6.966602 10.066427 8.713593 10.073061 8.709253 4.715146 4.671479 2.286314 2.080160 4.452363 5.929470 5.951486 0.000000 C18H18Cl2N4O3 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 0 391.1235999999997 AuxInfo=1/0/N:27,24,26,18,19,13,14,15,16,10,11,22,20,17,21,12,23,25,1,2,7,8,6,9,3,4,5/E:(4,5)(6,7)(8,9)(10,11)(19,20)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,25.1,26.1,27.1/rA:45ClClO1O1O1NN2NNCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s12;s12;s1s10;s2s11;;s13s17;s14s17;s7s17;;s21;s9s22;s21;s3s8s21;s23;s24s26;s10;s10;s11;s11;s13;s14;s15;s15;s16;s16;s18;s19;s20;s22;s24;s26;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2843213 0.0387834 0.0350376 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= 21321 NPrTT= 107572 LenC2= 14223 LenP2D= 43138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.18D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 277 278 278 280 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2059.24505429271 -2059.30221966456 -0.057165371853 -2057.14677945170 2.155440212856 -2059.52274857872 -2.375969127015 -2059.65561517937 -0.132866600651 -2059.29954977987 0.356065399497 -2059.74595202861 -0.446402248741 -2059.78076580204 -0.034813773423 -2059.78615044364 -0.005384641607 -2059.78866387140 -0.002513427760 -2059.78876988631 -0.000106014905 -2059.78879612447 -0.000026238165 -2059.78888074549 -0.000084621019 -2059.78887118700 0.000009558496 -2059.78887977778 -0.000008590788 -2059.78887466834 0.000005109438 -2059.78888904445 -0.000014376107 -2059.78888955538 -0.000000510927 -2059.78888956175 -0.000000006371 -2059.78888956238 -0.000000000627 -2059.78888956244 -0.000000000062 -2059.78888956244 -0.000000000005 -2059.78888956 22 2.051866224742e+03 -9.569305975704e+03 3.094384774252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334084 IEndB= 334084 NGot= 939524096 MDV= 939310659 LenX= 939310659 LenY= 939206534 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= 939523320 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= 550000000 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= 2.29D-14 1.00D-09 XBig12= 2.14D+03 3.21D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.37D+03 1.35D+01. 135 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 2.65D+00 1.41D-01. 135 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 3.05D-03 5.08D-03. 108 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 5.57D-07 7.11D-05. 24 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 3.46D-11 7.75D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 5.23D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 675 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 340.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 607.070 -20.582 276.977 14.507 -37.608 136.913 1031.860 -79.281 592.499 50.966 -126.211 236.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5460.800S Mon Mar 5 05:48:52 2018 -100.70298 -100.70148 -18.81242 -18.81206 -18.75112 -14.22285 -14.07972 -14.05764 -14.05006 -10.02229 -9.99091 -9.97463 -9.97461 -9.97331 -9.97016 -9.96941 -9.95841 -9.95703 -9.95639 -9.95283 -9.94662 -9.94506 -9.92703 -9.92668 -9.92216 -9.92121 -9.91917 -9.18157 -9.18006 -7.00732 -7.00583 -6.99376 -6.99349 -6.99225 -6.99197 -1.12156 -0.97805 -0.96635 -0.93107 -0.90320 -0.83364 -0.80640 -0.79138 -0.78877 -0.77703 -0.75498 -0.72829 -0.71314 -0.71058 -0.69088 -0.66157 -0.65661 -0.62417 -0.60294 -0.59986 -0.57989 -0.57187 -0.56247 -0.55134 -0.53322 -0.51771 -0.50731 -0.49447 -0.48034 -0.47387 -0.46969 -0.46761 -0.45378 -0.44855 -0.44423 -0.44125 -0.43233 -0.42613 -0.42355 -0.40854 -0.40479 -0.40195 -0.39187 -0.39006 -0.37770 -0.37541 -0.37032 -0.36664 -0.36151 -0.35572 -0.35271 -0.35078 -0.34788 -0.34388 -0.33001 -0.31514 -0.29095 -0.28137 -0.27205 -0.27116 -0.26957 -0.26895 -0.26758 -0.26610 -0.26529 -0.25043 -0.24642 -0.24483 -0.23270 -0.21954 -0.18647 -0.15007 -0.10665 -0.08013 -0.06293 -0.05604 -0.04830 -0.03609 -0.01069 0.00152 0.02410 0.05034 0.05341 0.05572 0.07068 0.07348 0.07736 0.08035 0.09150 0.09644 0.09930 0.10066 0.10402 0.10715 0.11332 0.11865 0.12675 0.13649 0.13985 0.14028 0.14368 0.15052 0.15595 0.16258 0.16560 0.16894 0.17409 0.18203 0.18757 0.19968 0.20455 0.20897 0.21083 0.21515 0.21817 0.23152 0.23604 0.23715 0.24335 0.24924 0.25697 0.25976 0.26497 0.27148 0.27520 0.27785 0.28119 0.28846 0.29613 0.30013 0.30560 0.31095 0.31408 0.31505 0.32263 0.33195 0.33574 0.34164 0.34597 0.34819 0.35297 0.35584 0.36054 0.36385 0.36636 0.36944 0.37975 0.38303 0.38721 0.39177 0.39445 0.39766 0.40270 0.40834 0.41083 0.42044 0.42275 0.43116 0.43722 0.44362 0.45189 0.45711 0.45994 0.46291 0.48393 0.49598 0.50732 0.50903 0.51082 0.51898 0.52727 0.53655 0.55069 0.56350 0.57489 0.58447 0.58834 0.60531 0.60660 0.60829 0.60936 0.62185 0.62712 0.63485 0.64081 0.66001 0.66271 0.66516 0.66901 0.67429 0.68731 0.69871 0.70170 0.71256 0.71730 0.72019 0.74176 0.75192 0.76755 0.78288 0.80523 0.80688 0.81164 0.81833 0.84535 0.85725 0.86054 0.88083 0.89146 0.90024 0.90611 0.91394 0.92571 0.94246 0.94634 0.95444 0.96367 0.97128 0.97846 0.99353 1.01422 1.02285 1.02626 1.03824 1.05800 1.06138 1.07632 1.08168 1.09940 1.10419 1.11702 1.12994 1.14706 1.15056 1.15945 1.18712 1.22673 1.23173 1.25076 1.27263 1.28978 1.33241 1.35823 1.40158 1.43343 1.44641 1.47234 1.51843 1.53116 1.54792 1.67714 1.73402 5.88988 5.89115 5.89292 5.89586 5.90953 5.91124 8.64506 8.66071 22.23320 22.27788 22.46201 22.47290 22.48614 22.51912 22.52095 22.55848 22.56194 22.56443 22.58594 22.60002 22.62280 22.65425 22.65980 22.73517 22.73988 22.77468 31.33089 31.42280 31.52290 31.53150 41.43629 41.53827 41.54644 217.51860 217.53639 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 O O O N N N N 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 H H -0.049630 -0.051757 -0.225991 -0.198749 -0.209243 -0.166687 0.051744 -0.415348 0.020906 -0.391107 -0.391372 0.456553 -0.365379 -0.349800 -0.583714 -0.584228 0.473635 -0.417484 -0.402467 -0.391024 0.305193 -0.475523 0.372389 -0.357409 0.178826 -0.357971 -0.181057 0.253567 0.250295 0.251277 0.251370 0.234891 0.236406 0.268744 0.294325 0.270213 0.292743 0.225261 0.282294 0.206774 0.270818 0.287040 0.291385 0.246820 0.292471 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O N N N N C C C C C C C C C C C C C C C C C C -0.049630 -0.051757 -0.225991 -0.198749 -0.209243 -0.166687 0.051744 -0.122877 0.020906 0.112755 0.111275 0.456553 -0.130488 -0.113394 -0.020645 -0.021272 0.473635 -0.192223 -0.120173 -0.184250 0.305193 -0.204705 0.372389 -0.070368 0.178826 -0.066587 0.065762 0.00000 8.99445781e-01 -3.33386236e-01 -6.04244477e-01 6.07070282e+02 -2.05815424e+01 2.76977024e+02 1.45073423e+01 -3.76081900e+01 1.36913277e+02 -6.4685 -2.3739 -0.0014 -0.0013 0.0004 3.8687 8.1265 15.8367 20.7461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0891 15.8020 20.7342 29.1658 33.5641 43.1727 51.3485 59.4464 69.7846 78.3699 95.0108 117.1119 133.2068 153.4125 170.8403 179.9570 194.0154 199.6103 209.5846 230.3689 241.7309 248.8904 293.0580 298.3590 329.9118 348.3742 372.1286 401.9166 412.8362 418.1031 427.3107 439.1739 473.3196 498.1161 524.9749 533.2037 543.3294 593.5843 619.8832 633.4428 646.8135 655.0869 672.0431 695.0942 696.4878 700.6368 734.6284 737.7951 739.4090 784.2193 790.4835 796.4960 810.7789 832.3972 832.7056 847.7916 918.6489 926.8571 928.2641 950.6992 958.2973 968.9195 987.0515 988.1553 997.4654 999.2569 1013.7533 1024.4617 1034.7944 1035.4857 1041.7380 1084.2261 1089.6529 1118.3804 1132.6996 1141.3163 1173.6157 1182.2796 1202.9050 1211.8025 1219.1550 1245.0172 1255.8659 1256.5862 1257.5786 1277.3551 1288.2826 1291.0335 1322.1489 1343.1741 1352.0054 1352.9867 1372.7528 1377.8616 1392.4469 1395.5894 1429.7489 1442.9727 1459.6076 1461.1959 1469.5927 1485.8653 1504.4728 1509.7550 1524.8611 1550.0943 1575.3308 1585.6564 1612.9472 1618.4628 1628.6720 2956.5844 3016.7802 3021.7684 3063.0671 3063.3637 3072.6364 3078.0811 3119.9682 3146.5495 3147.4911 3148.1219 3153.5534 3157.2871 3160.9700 3168.2396 3170.9389 3188.4974 3386.6159 10.4910 7.7552 11.8714 14.1173 9.1085 9.8651 5.7041 11.4199 4.2723 7.2744 3.5989 3.5573 2.6431 6.1573 7.8455 5.5660 5.8413 4.0854 4.7620 6.2757 4.4515 4.2043 5.0006 4.2568 9.6121 5.5479 4.8600 4.2687 4.1242 3.1857 3.6414 6.2115 4.7662 5.1697 3.0042 5.1129 3.5709 4.9381 1.2988 7.0753 6.8072 5.8951 6.7851 2.3872 9.4480 5.5186 6.0445 3.8103 4.2536 1.1337 1.2004 7.6290 1.3255 1.4566 1.5348 5.4699 4.5590 1.6224 1.4683 2.8162 1.4934 1.3827 1.3557 6.0135 2.8296 1.4291 1.3723 6.2303 4.2434 2.3429 1.9642 1.6946 1.9381 1.5592 2.6747 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