Gaussian 09 GINC-KIMIK2065 CBGUSER 000234061 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.6436999999998 0 1 AuxInfo=1/0/N:18,17,20,11,16,15,21,10,6,7,8,9,19,13,14,12,1,5,3,4,2/E:(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.2,15.3,16.3,18.1/rA:43ClONNN1CCCCCCC3CC3C3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s4;s2s11;s1s12;s12;s14;s15;s16s17;s2;s19;s5s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20125.inp" -scrdir="/scratch/" chk=000234061.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 000234061 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 35 16 14 14 14 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 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 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 (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 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 14 13 19 6 7 10 8 9 12 21 8 22 23 9 24 25 26 27 28 29 11 30 31 13 32 33 14 15 34 35 16 17 36 18 37 18 38 39 20 40 41 21 42 43 1.7234 1.4518 1.4448 1.5017 1.5006 1.5003 1.5015 1.4983 1.4414 1.1557 1.5416 1.1124 1.1109 1.5427 1.1113 1.1125 1.1105 1.1128 1.1124 1.1113 1.5362 1.1113 1.1128 1.5275 1.1092 1.1106 1.4121 1.4082 1.1031 1.1035 1.3954 1.3964 1.0885 1.3978 1.0907 1.398 1.0898 1.0882 1.5352 1.1041 1.1041 1.4489 1.1181 1.1181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 6 6 7 8 8 9 3 3 3 8 8 22 3 3 3 9 9 24 4 4 4 6 6 26 4 4 4 7 7 28 3 3 3 11 11 30 10 10 10 13 13 32 4 4 14 2 2 2 11 11 34 1 1 12 12 12 17 14 14 18 15 15 18 16 16 17 2 2 2 20 20 40 19 19 19 21 21 42 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 7 10 10 9 12 12 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 11 30 31 30 31 31 13 32 33 32 33 33 14 15 15 11 34 35 34 35 35 12 16 16 17 36 36 18 37 37 18 38 38 17 39 39 20 40 41 40 41 41 21 42 43 42 43 43 113.56 109.5384 110.5602 111.2156 110.1089 113.1901 114.9635 109.2417 112.9693 108.4025 109.4992 109.0221 107.624 109.3706 108.3948 112.8518 109.1163 109.6034 107.4222 108.5726 109.5404 111.8623 109.5618 109.917 107.3648 108.2913 112.9064 108.6393 109.582 109.4509 107.9277 108.8405 113.1528 108.3736 110.4302 109.3087 106.6446 111.0582 111.1259 110.1249 109.4617 110.1584 104.7317 118.0145 123.9384 117.939 103.0503 109.2696 108.77 112.632 112.7911 110.0151 120.4053 117.9725 121.6176 120.5401 120.1333 119.3252 119.4755 120.1092 120.4136 120.5955 119.5703 119.8334 119.8298 119.9023 120.2678 102.5446 109.7186 109.5646 112.2585 112.3021 110.1762 111.5722 109.4247 109.4179 110.7986 110.7868 104.6044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 5 5 21 21 20 20 41 41 -1 -2 180.2076 estimate D2E/DX2|estimate D2E/DX2 179.8459 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 19 19 19 13 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 4 4 15 15 4 4 14 14 1 1 12 12 12 12 36 36 14 14 37 37 15 15 38 38 2 2 2 40 40 40 41 41 41 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 13 13 13 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 11 34 35 20 40 41 8 22 23 8 22 23 9 24 25 9 24 25 11 30 31 11 30 31 6 26 27 6 26 27 7 28 29 7 28 29 14 15 14 15 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 13 32 33 13 32 33 13 32 33 2 34 35 2 34 35 2 34 35 1 16 1 16 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 21 42 43 21 42 43 21 42 43 -177.4219 -57.4556 62.6607 178.8711 59.4006 -61.6785 60.3811 -61.7551 179.0635 -176.7159 61.148 -58.0334 -60.6579 -179.5231 61.6246 176.8285 57.9633 -60.889 161.4154 -75.4199 42.6334 -76.6628 46.502 164.5553 61.2469 -179.1455 -60.2222 -168.5282 -48.9206 70.0027 -61.2705 60.2554 179.9377 169.4575 -69.0166 50.6658 79.5836 -104.2832 -152.682 23.4511 -60.095 -179.6892 62.5595 64.1045 -55.4897 -173.241 -178.3907 62.0151 -55.7362 60.4892 -63.0626 178.7657 178.9057 55.3539 -62.8177 -63.7185 172.7297 54.558 -172.2706 65.6216 -49.9685 62.949 -59.1588 -174.7489 -54.0766 -176.1845 68.2255 -171.527 70.8492 -54.419 -48.4565 -166.0802 68.6515 66.1904 -51.4334 -176.7017 -2.6034 176.5953 -178.9724 0.2263 -175.886 4.5457 0.2498 -179.3184 178.7898 -0.7299 -0.4278 -179.9474 -0.5249 179.794 179.0468 -0.6342 0.1512 -179.7253 179.6693 -0.2072 0.3205 -179.8034 -179.9993 -0.1233 179.4441 -57.5792 56.4873 -62.8745 60.1022 174.1686 61.9237 -175.0996 -61.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 258 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 11725 LenP2D= 36366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.76D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00300 0.00354 0.00432 0.00503 0.00622 0.00723 0.00928 0.00989 0.01100 0.01390 0.01746 0.01802 0.01997 0.02066 0.02099 0.02118 0.02125 0.02131 0.02138 0.02529 0.03077 0.03637 0.04077 0.04243 0.04476 0.04641 0.04715 0.04757 0.05282 0.05326 0.05380 0.05507 0.05530 0.05717 0.05780 0.05935 0.06037 0.06065 0.06123 0.07689 0.07985 0.08168 0.08588 0.08788 0.08876 0.08919 0.09019 0.09286 0.09713 0.10861 0.11168 0.12024 0.12623 0.12861 0.13383 0.13530 0.14780 0.15779 0.15881 0.15983 0.15998 0.16037 0.16181 0.16299 0.18425 0.19017 0.19990 0.21271 0.21772 0.21965 0.22107 0.22572 0.22943 0.23557 0.24808 0.25163 0.26447 0.27149 0.27308 0.28304 0.29050 0.29229 0.29566 0.30423 0.30916 0.31760 0.31787 0.32092 0.32186 0.32285 0.32322 0.32341 0.32356 0.32431 0.32440 0.32451 0.32469 0.32532 0.32605 0.32712 0.33216 0.33232 0.33283 0.33324 0.33606 0.34688 0.34816 0.34874 0.35008 0.35051 0.35307 0.37560 0.38162 0.38439 0.41268 0.41603 0.43892 0.45350 0.45918 0.47178 0.48794 1.22384 RFO step: Lambda=-3.04389804D-08. 1 2 0.00068628 0.00000023 0.00000012 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.46956 2.78118 2.76125 2.80993 2.80378 2.80390 2.81032 2.79267 2.67701 2.25487 2.90091 2.11441 2.09019 2.91029 2.08639 2.11701 2.07870 2.10558 2.10845 2.08679 2.91671 2.12162 2.09456 2.89406 2.08932 2.08801 2.69922 2.70142 2.10383 2.10476 2.65529 2.66350 2.06787 2.67234 2.06777 2.66891 2.07039 2.06809 2.91678 2.10015 2.10022 2.77985 2.08915 2.08913 1.96647 1.91810 1.94728 1.97490 1.94355 2.08042 2.07076 1.92756 1.95052 1.89405 1.89650 1.90505 1.88937 1.93580 1.90805 1.94208 1.89113 1.89817 1.88728 1.92374 1.91751 1.91298 1.91441 1.90142 1.89344 1.91902 1.94978 1.90423 1.89432 1.90166 1.89412 1.97204 1.94671 1.86837 1.91045 1.89950 1.86255 1.94735 1.94113 1.90387 1.88326 1.91172 1.87496 2.13965 2.12231 2.02056 1.87439 1.91441 1.91411 1.93717 1.93796 1.88592 2.10354 2.03457 2.14346 2.12983 2.07188 2.08120 2.09179 2.08339 2.10759 2.10212 2.08423 2.09667 2.07799 2.09259 2.11253 1.83892 1.93599 1.93647 1.93029 1.93081 1.89164 1.96226 1.90105 1.90187 1.91363 1.91345 1.86919 3.13334 3.14676 -3.12840 -1.02150 1.04709 3.13403 1.04466 -1.05891 1.01483 -1.09863 3.10242 -3.06309 1.10664 -0.97549 -1.01471 -3.09898 1.10081 3.07890 0.99464 -1.08876 2.93110 -1.19110 0.84029 -1.17829 0.98269 3.01408 0.99707 3.10868 -1.09554 -2.77422 -0.66261 1.41635 -0.98941 1.11495 -3.07401 2.77801 -1.40081 0.69341 1.06434 -2.11823 -2.75233 0.34829 -1.00318 -3.11664 1.09640 1.14209 -0.97137 -3.04151 -3.08412 1.08560 -0.98453 0.99995 -1.13756 3.08610 3.09433 0.95683 -1.10270 -1.14123 3.00445 0.94493 -3.00225 1.17713 -0.88781 1.10014 -1.00367 -3.06861 -0.92941 -3.03322 1.18503 -3.08735 1.10336 -0.99479 -0.94999 -3.04246 1.14258 1.08597 -1.00650 -3.10465 0.05908 3.13756 -3.04376 0.03472 -3.11544 0.05129 -0.01218 -3.12863 3.05247 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0.00002 -0.00005 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00008 0.00005 0.00002 -0.00005 -0.00007 0.00014 0.00008 -0.00009 -0.00035 -0.00029 -0.00036 -0.00005 -0.00007 -0.00005 -0.00024 -0.00020 -0.00016 -0.00025 -0.00021 -0.00017 0.00014 0.00018 0.00015 0.00024 0.00028 0.00025 0.00069 0.00070 0.00065 0.00068 0.00069 0.00064 0.00012 0.00003 0.00008 0.00000 -0.00008 -0.00004 -0.00032 -0.00034 -0.00035 -0.00022 -0.00024 -0.00024 -0.00008 -0.00023 -0.00019 -0.00035 0.00016 0.00024 0.00016 0.00014 0.00021 0.00014 0.00007 0.00014 0.00006 0.00016 0.00015 0.00012 0.00013 0.00011 0.00008 0.00015 0.00013 0.00010 0.00050 0.00060 0.00047 0.00046 0.00056 0.00043 0.00051 0.00061 0.00049 0.00047 0.00045 0.00051 0.00041 0.00039 0.00045 0.00054 0.00051 0.00058 -0.00007 -0.00001 0.00008 0.00014 0.00004 -0.00007 -0.00011 -0.00021 -0.00002 -0.00002 -0.00008 -0.00008 0.00000 -0.00004 0.00011 0.00007 -0.00003 0.00001 -0.00003 0.00001 0.00007 0.00002 0.00011 0.00007 -0.00009 -0.00018 0.00003 -0.00007 -0.00015 0.00005 -0.00009 -0.00018 0.00003 0.00016 0.00004 0.00001 0.00001 0.00002 -0.00004 0.00004 -0.00010 -0.00003 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00004 0.00002 0.00007 -0.00002 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00001 0.00010 -0.00003 -0.00002 0.00003 0.00004 -0.00001 0.00004 -0.00004 -0.00010 -0.00014 0.00012 0.00000 0.00005 -0.00009 -0.00002 -0.00006 -0.00005 0.00000 0.00004 0.00000 0.00002 -0.00001 -0.00008 -0.00003 0.00000 -0.00001 0.00007 0.00006 -0.00006 0.00006 -0.00007 0.00001 0.00007 -0.00001 0.00004 0.00004 0.00001 -0.00007 0.00000 -0.00002 -0.00010 0.00001 -0.00002 -0.00001 0.00009 0.00004 0.00003 -0.00006 0.00003 0.00004 -0.00002 0.00002 0.00002 -0.00005 -0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00006 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00010 0.00007 0.00004 -0.00004 -0.00005 0.00009 0.00015 -0.00027 -0.00009 -0.00004 -0.00006 -0.00007 -0.00007 -0.00008 -0.00023 -0.00020 -0.00016 -0.00016 -0.00013 -0.00009 0.00011 0.00014 0.00012 0.00006 0.00009 0.00008 0.00038 0.00035 0.00034 0.00045 0.00042 0.00042 0.00014 0.00005 0.00010 -0.00031 -0.00040 -0.00035 -0.00036 -0.00036 -0.00037 0.00007 0.00008 0.00006 0.00009 -0.00012 -0.00036 -0.00057 0.00016 0.00026 0.00015 0.00017 0.00027 0.00016 0.00005 0.00014 0.00004 0.00021 0.00017 0.00014 0.00018 0.00014 0.00011 0.00018 0.00014 0.00011 0.00015 0.00023 0.00018 0.00012 0.00020 0.00015 0.00019 0.00027 0.00022 0.00058 0.00056 0.00060 0.00052 0.00050 0.00054 0.00061 0.00059 0.00063 -0.00014 -0.00004 0.00006 0.00016 0.00007 -0.00007 -0.00012 -0.00026 0.00001 0.00000 -0.00008 -0.00010 0.00001 -0.00008 0.00015 0.00006 -0.00003 0.00000 -0.00002 0.00002 0.00007 0.00003 0.00016 0.00012 -0.00006 -0.00014 0.00003 -0.00005 -0.00013 0.00004 -0.00006 -0.00014 0.00003 3.46972 2.78122 2.76126 2.80994 2.80380 2.80385 2.81036 2.79257 2.67698 2.25485 2.90094 2.11441 2.09022 2.91029 2.08640 2.11701 2.07872 2.10554 2.10845 2.08681 2.91673 2.12164 2.09459 2.89403 2.08930 2.08800 2.69921 2.70140 2.10383 2.10478 2.65532 2.66354 2.06789 2.67242 2.06775 2.66891 2.07038 2.06810 2.91673 2.10016 2.10024 2.77995 2.08911 2.08911 1.96650 1.91814 1.94727 1.97494 1.94351 2.08032 2.07062 1.92768 1.95051 1.89410 1.89642 1.90503 1.88931 1.93575 1.90805 1.94212 1.89112 1.89819 1.88727 1.92366 1.91748 1.91297 1.91439 1.90149 1.89350 1.91896 1.94984 1.90417 1.89433 1.90173 1.89411 1.97208 1.94675 1.86838 1.91038 1.89950 1.86252 1.94725 1.94114 1.90385 1.88325 1.91181 1.87501 2.13968 2.12225 2.02058 1.87443 1.91440 1.91412 1.93719 1.93791 1.88591 2.10357 2.03455 2.14346 2.12982 2.07187 2.08123 2.09175 2.08344 2.10757 2.10212 2.08423 2.09668 2.07800 2.09256 2.11255 1.83894 1.93600 1.93647 1.93027 1.93079 1.89164 1.96216 1.90112 1.90191 1.91359 1.91340 1.86928 3.13349 3.14649 -3.12849 -1.02154 1.04703 3.13396 1.04459 -1.05899 1.01460 -1.09883 3.10226 -3.06324 1.10652 -0.97558 -1.01460 -3.09884 1.10093 3.07896 0.99473 -1.08869 2.93148 -1.19076 0.84063 -1.17783 0.98312 3.01450 0.99721 3.10873 -1.09544 -2.77453 -0.66301 1.41600 -0.98978 1.11460 -3.07438 2.77808 -1.40074 0.69347 1.06442 -2.11835 -2.75269 0.34772 -1.00302 -3.11639 1.09656 1.14226 -0.97110 -3.04134 -3.08408 1.08574 -0.98450 1.00016 -1.13739 3.08624 3.09451 0.95697 -1.10259 -1.14105 3.00459 0.94504 -3.00210 1.17736 -0.88763 1.10026 -1.00347 -3.06846 -0.92922 -3.03295 1.18524 -3.08677 1.10392 -0.99419 -0.94946 -3.04196 1.14312 1.08659 -1.00591 -3.10402 0.05894 3.13751 -3.04370 0.03487 -3.11537 0.05123 -0.01231 -3.12890 3.05249 -0.05818 -0.02842 -3.13909 -0.01645 -3.13891 3.10001 -0.02245 -0.00208 -3.13046 3.10816 -0.02022 0.02385 -3.13112 -3.13701 -0.00879 -3.14108 -1.01653 1.01724 -1.04793 1.07661 3.11038 1.04812 -3.11052 -1.07675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.002592 0.000686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.155583e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 14 13 19 6 7 10 8 9 12 21 8 22 23 9 24 25 26 27 28 29 11 30 31 13 32 33 14 15 34 35 16 17 36 18 37 18 38 39 20 40 41 21 42 43 1.836 1.4717 1.4612 1.487 1.4837 1.4838 1.4872 1.4778 1.4166 1.1932 1.5351 1.1189 1.1061 1.5401 1.1041 1.1203 1.1 1.1142 1.1157 1.1043 1.5435 1.1227 1.1084 1.5315 1.1056 1.1049 1.4284 1.4295 1.1133 1.1138 1.4051 1.4095 1.0943 1.4141 1.0942 1.4123 1.0956 1.0944 1.5435 1.1114 1.1114 1.471 1.1055 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 6 6 7 8 8 9 3 3 3 8 8 22 3 3 3 9 9 24 4 4 4 6 6 26 4 4 4 7 7 28 3 3 3 11 11 30 10 10 10 13 13 32 4 4 14 2 2 2 11 11 34 1 1 12 12 12 17 14 14 18 15 15 18 16 16 17 2 2 2 20 20 40 19 19 19 21 21 42 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 7 10 10 9 12 12 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 11 30 31 30 31 31 13 32 33 32 33 33 14 15 15 11 34 35 34 35 35 12 16 16 17 36 36 18 37 37 18 38 38 17 39 39 20 40 41 40 41 41 21 42 43 42 43 43 112.6705 109.8988 111.5708 113.1534 111.357 119.1991 118.6458 110.4411 111.7563 108.5212 108.6616 109.1516 108.2527 110.9131 109.3233 111.2732 108.3535 108.7572 108.1332 110.2223 109.8653 109.6055 109.6873 108.9432 108.486 109.9517 111.714 109.1044 108.5368 108.9573 108.5251 112.9894 111.5383 107.0497 109.4605 108.8333 106.7161 111.575 111.2185 109.0835 107.9029 109.5335 107.4275 122.5927 121.5997 115.7693 107.3944 109.6878 109.6703 110.9915 111.0369 108.0555 120.5242 116.5723 122.8112 122.0301 118.7102 119.2442 119.8505 119.3692 120.7562 120.4428 119.4177 120.1303 119.0599 119.8966 121.0391 105.3626 110.9241 110.9516 110.5973 110.6271 108.3828 112.4289 108.9222 108.9693 109.6432 109.6324 107.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 5 21 20 41 -1 179.5273 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 19 19 19 13 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 4 4 15 15 4 4 14 14 1 1 12 12 12 12 36 36 14 14 37 37 15 15 38 38 2 2 2 40 40 40 41 41 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 13 13 13 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 11 34 35 20 40 41 8 22 23 8 22 23 9 24 25 9 24 25 11 30 31 11 30 31 6 26 27 6 26 27 7 28 29 7 28 29 14 15 14 15 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 13 32 33 13 32 33 13 32 33 2 34 35 2 34 35 2 34 35 1 16 1 16 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 21 42 43 21 42 43 21 42 -179.2444 -58.5275 59.994 179.5665 59.8547 -60.6713 58.1453 -62.9467 177.7557 -175.502 63.406 -55.8916 -58.1387 -177.5582 63.0719 176.408 56.9885 -62.3814 167.9398 -68.2451 48.1448 -67.5108 56.3043 172.6942 57.1281 178.1142 -62.7699 -158.9511 -37.965 81.1509 -56.6892 63.882 -176.1276 159.1681 -80.2606 39.7297 60.982 -121.3656 -157.697 19.9553 -57.4782 -178.5706 62.8194 65.4369 -55.6555 -174.2655 -176.7072 62.2004 -56.4096 57.2926 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.6436999999998 AuxInfo=1/0/N:18,17,20,11,16,15,21,10,6,7,8,9,19,13,14,12,1,5,3,4,2/E:(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.2,15.3,16.3,18.1/rA:43ClONNN1CCCCCCC3CC3C3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s4;s2s11;s1s12;s12;s14;s15;s16s17;s2;s19;s5s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.930984 0.000000 5.236943 4.800924 0.000000 2.969785 7.525021 2.889173 0.000000 14.650797 4.751401 9.550390 12.254740 0.000000 4.126164 6.094209 1.501676 2.470894 10.803944 0.000000 5.022664 5.238849 1.500629 2.464916 9.914303 2.452389 0.000000 3.310508 7.241102 2.481368 1.501496 11.976626 1.541551 2.896850 0.000000 4.384319 6.535668 2.483426 1.498349 11.177974 2.902611 1.542679 2.458964 0.000000 6.323464 3.723011 1.500350 4.287160 8.399084 2.467504 2.476380 3.822110 3.829942 0.000000 7.630852 2.332856 2.469706 5.249348 7.081178 3.786206 3.095368 4.920308 4.410216 1.536166 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1.104069 3.868161 2.159060 2.704566 2.710823 4.606513 4.151101 5.810556 4.999513 7.028127 6.365261 7.274548 6.145570 6.887930 8.315585 3.753736 4.218302 0.000000 4.866878 5.714173 2.159278 2.758522 10.418850 2.732156 1.120276 3.310629 2.176317 2.783703 3.551395 3.948257 4.790047 4.835019 4.733637 6.116888 6.029029 6.637967 6.995098 7.968992 9.309027 2.561225 3.743204 1.801076 0.000000 2.553914 8.314208 3.432165 2.129181 13.082174 2.168928 3.869968 1.099998 3.400977 4.616453 5.918403 2.663679 7.123062 2.813550 3.929512 4.073621 4.922482 4.988056 9.544704 10.691007 11.999651 2.466151 2.510236 4.907096 4.112360 0.000000 4.170735 7.389830 2.747380 2.136618 12.169894 2.169915 3.289629 1.114223 2.725843 4.092923 5.060147 2.957173 6.389328 3.786740 3.749939 4.964370 4.946120 5.461113 8.698346 9.691742 11.051336 3.088986 2.467813 4.084843 3.998692 1.796866 0.000000 5.293711 6.668165 2.772457 2.156130 11.455680 3.331327 2.170070 2.764847 1.115743 4.124527 4.505161 2.964386 6.034638 4.356681 3.039954 5.408310 4.411101 5.438289 8.114725 8.821066 10.274720 4.033762 4.130064 2.443010 3.090723 3.769805 2.570349 0.000000 4.865983 7.227004 3.435004 2.114616 11.964740 3.870115 2.167065 3.399902 1.104280 4.635272 5.107310 2.642188 6.575752 3.913583 2.718800 4.893796 3.986295 4.931218 8.644171 9.359173 10.795149 4.103499 4.911414 2.499556 2.453821 4.226124 3.740191 1.802009 0.000000 6.184928 4.126629 2.164524 4.559564 8.646784 2.810454 2.741876 4.230208 4.191823 1.122715 2.190290 5.936653 2.816939 6.666508 6.906249 8.056167 8.255073 8.774497 5.155616 6.437490 7.624612 2.662336 3.138009 3.042536 2.576200 4.914759 4.753767 4.726469 4.837255 0.000000 6.511833 4.094365 2.096298 4.816763 8.581644 2.574411 3.402050 3.997261 4.586339 1.108395 2.171478 6.208574 2.722931 6.961645 7.169878 8.356169 8.535390 9.069817 5.086410 6.406021 7.572102 2.962944 2.290422 3.730878 3.733609 4.648332 4.183198 4.784117 5.497959 1.790219 0.000000 7.785620 2.588918 2.866018 5.282940 7.346931 4.276233 2.860026 5.290293 4.229606 2.199975 1.105621 6.606295 2.146815 7.713266 7.122271 9.013736 8.508114 9.375671 3.975730 4.801678 6.196135 4.591438 4.709138 2.178282 3.222942 6.274244 5.433385 4.359219 4.673095 2.526285 3.099850 0.000000 7.940315 2.678314 2.706854 5.365771 7.419391 4.034944 3.370916 4.981732 4.467483 2.172159 1.104929 6.704060 2.167453 7.833916 7.216350 9.140977 8.617616 9.497965 4.041558 4.894286 6.275917 4.702321 4.128071 2.937492 4.109321 5.955340 4.806278 4.252262 5.203525 3.099757 2.546663 1.781859 0.000000 9.012218 2.123541 4.160962 7.057386 6.075472 5.066494 5.101872 6.412103 6.448967 2.834654 2.192347 8.468582 1.113297 9.366326 9.244937 10.752191 10.649354 11.346345 2.692388 4.083584 5.111905 5.412825 4.804505 4.886131 5.440616 7.160187 6.432994 6.476675 7.208769 3.243107 2.556386 3.085004 2.509135 0.000000 8.780117 2.123692 4.208994 6.932654 6.093003 5.178770 4.735127 6.584486 6.246876 2.785607 2.193296 8.330254 1.113790 9.189925 9.127138 10.570833 10.514835 11.184264 2.703853 4.094961 5.127408 5.216890 5.227599 4.454718 4.743733 7.345937 6.859514 6.524610 6.801723 2.596698 3.028836 2.537204 3.101933 1.802385 0.000000 5.014632 8.997837 4.913923 2.709306 13.750834 4.984169 4.093159 3.837916 2.566175 6.334175 6.847656 2.178047 8.374088 3.417781 1.094269 3.907518 2.165866 3.433816 10.449664 11.100821 12.563845 5.436153 5.837485 4.468588 4.590672 4.392258 3.769050 2.404887 2.315037 6.748303 6.977668 6.586125 6.652486 8.845920 8.766156 0.000000 2.848474 12.267357 7.402559 4.657584 17.099634 6.431827 7.007323 5.213324 5.908287 8.678383 9.867131 3.466311 11.187647 2.163276 3.907470 1.094216 3.435510 2.186257 13.577727 14.610480 15.979932 6.248339 7.048713 7.932071 6.873800 4.605078 5.741194 6.419696 5.875264 8.689147 8.997513 9.851823 9.990465 11.454920 11.252468 5.001535 0.000000 5.725646 11.470120 7.263668 4.651834 16.208022 7.070427 6.445561 5.729251 4.928024 8.703091 9.309119 3.466093 10.829515 3.895105 2.168844 3.433158 1.095603 2.179095 12.921003 13.554748 15.019717 7.374055 7.877723 6.874363 6.749460 5.902358 5.711022 4.878133 4.502838 9.028448 9.300011 9.026470 9.130099 11.290613 11.171143 2.482275 4.349568 0.000000 4.940921 12.932791 8.280786 5.394159 17.768374 7.656879 7.632266 6.267575 6.232127 9.693083 10.611801 3.977663 12.067857 3.430454 3.445980 2.177214 2.187756 1.094386 14.338075 15.165216 16.601332 7.716657 8.378513 8.327197 7.696434 5.995734 6.493731 6.469388 5.940211 9.858128 10.158333 10.444796 10.572483 12.439504 12.271507 4.342623 2.519278 2.526608 0.000000 11.442765 2.128396 6.473660 9.346019 3.640347 7.515796 7.182171 8.818400 8.542385 5.177174 4.106099 10.746232 2.718121 11.727557 11.392654 13.099537 12.801421 13.605203 1.111352 2.196451 2.783325 7.838538 7.288849 6.697600 7.494913 9.618242 8.772649 8.484199 9.170815 5.443125 5.044218 4.581195 4.266434 2.491266 3.087045 10.867435 13.844050 13.346583 14.693778 0.000000 11.278288 2.128768 6.520290 9.269881 3.641168 7.607759 6.942891 8.961502 8.408216 5.164195 4.118825 10.655829 2.724967 11.605485 11.315765 12.969834 12.708594 13.489371 1.111390 2.196860 2.783931 7.720102 7.589117 6.405432 7.021595 9.774245 9.106815 8.537961 8.871843 5.097713 5.311560 4.244396 4.651780 3.079074 2.511312 10.820766 13.695680 13.264511 14.571080 1.802590 0.000000 12.487756 2.601445 7.283678 9.930387 3.211194 8.592347 7.657685 9.654792 8.836122 6.293341 4.836972 11.240393 3.989949 12.417698 11.590007 13.707242 12.959314 13.965968 2.170546 1.105528 2.116485 9.063575 8.562693 6.871773 8.127450 10.610772 9.460462 8.582902 9.296721 6.717211 6.467531 4.905997 4.680316 4.220289 4.592950 10.864724 14.579896 13.312994 15.018409 2.530182 3.100046 0.000000 12.340412 2.602553 7.325664 9.860743 3.211233 8.672969 7.437749 9.785012 8.709144 6.283936 4.848642 11.156147 3.995603 12.305085 11.516329 13.586043 12.869719 13.855612 2.171148 1.105518 2.116342 8.963909 8.817468 6.592092 7.700151 10.751630 9.768057 8.636173 9.006790 6.445451 6.676511 4.598321 5.030382 4.588106 4.233743 10.819463 14.442061 13.232598 14.900927 3.100177 2.531371 1.778475 0.000000 0.9821875 0.0652203 0.0621149 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= 236 236 237 237 238 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 11612 LenP2D= 35979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.22D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 234 234 234 234 234 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1320.78827729067 -1320.84882436706 -0.060547076393 -1321.03495478410 -0.186130417041 -1320.32070745234 0.714247331762 -1321.03150628058 -0.710798828242 -1321.12064320528 -0.089136924697 -1321.12075476107 -0.000111555790 -1321.12088656865 -0.000131807580 -1321.12089914765 -0.000012579002 -1321.12084890652 0.000050241128 -1321.12085042255 -0.000001516030 -1321.12084936873 0.000001053820 -1321.12085114539 -0.000001776656 -1321.12085122987 -0.000000084480 -1321.12085123341 -0.000000003538 -1321.12085123363 -0.000000000229 -1321.12085123365 -0.000000000011 -1321.12085123 17 1.316033231334e+03 -6.419153818794e+03 2.120895066126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. 1.31548448e+00 -1.21146431e-01 1.47016608e-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 17 8 7 7 7 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 1 1 1 1 -0.007229152 -0.032833836 -0.032306307 -0.000966353 0.006349305 0.004359902 0.002281538 -0.008446431 -0.016624617 -0.002044143 0.006964557 0.018404767 -0.084480592 -0.009232638 -0.006997811 -0.000279467 0.001392243 0.010870565 -0.002975774 0.002339695 0.012601422 -0.000426783 -0.006581835 -0.010492109 0.001769440 -0.001320249 -0.010031951 0.004933856 0.003148386 0.015218321 0.002535927 -0.004613475 -0.001212380 -0.012540687 -0.003889242 -0.010232283 0.003820841 0.013697483 0.005858242 0.008388194 0.019747057 0.021592749 -0.006004733 0.002196205 0.001601672 0.006950172 -0.003048534 -0.001881590 0.002894000 0.008418943 0.007650255 0.009404094 0.003880047 0.002797614 0.005509540 0.006583854 0.003304048 0.008618142 0.008027292 0.004695356 0.069474414 0.011442254 0.007871659 0.000784109 0.001925208 -0.002639907 -0.000227636 0.002878677 -0.000459841 0.003604610 -0.002056988 0.000089261 0.001682885 -0.002789424 -0.002257697 -0.002706843 0.004002515 -0.000877281 -0.001328058 0.002841720 0.000114831 -0.001518081 -0.002061432 0.001177679 -0.000084185 -0.003708338 0.001180343 0.001815858 0.001244071 -0.004352345 0.001773610 0.003091587 0.000577804 -0.003121030 -0.003402435 -0.003296317 -0.000194305 -0.004123408 -0.003910892 0.002008135 -0.006652006 0.000355617 0.002426884 -0.003646271 -0.006013264 -0.003730043 0.001457094 0.000927873 0.001347673 -0.001513295 -0.001886060 0.000752355 0.002805362 0.002762552 0.004422632 0.001273678 0.000418996 -0.005489177 -0.003250897 0.000648045 -0.005693822 -0.001286656 -0.003234117 -0.002988009 -0.003736374 -0.006630484 -0.003170035 -0.007513466 0.000257678 0.084480592 0.012056739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1321.13808444387 -1321.13810939083 -0.000024946959 -1321.13810958261 -0.000000191778 -1321.13810961886 -0.000000036251 -1321.13810973244 -0.000000113576 -1321.13810973911 -0.000000006670 -1321.13810973920 -0.000000000098 -1321.13810973925 -0.000000000046 -1321.13810973926 -0.000000000007 -1321.13810974 9 1.315417060954e+03 -6.381124753774e+03 2.102105296966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700747 -18.778676 -14.019086 -14.015379 -13.996781 -9.969734 -9.961981 -9.956551 -9.956230 -9.955261 -9.951965 -9.932895 -9.929927 -9.927482 -9.925540 -9.923148 -9.916953 -9.912276 -9.910966 -9.909479 -9.902292 -9.179773 -7.005383 -6.991996 -6.991477 -0.949383 -0.877866 -0.841885 -0.840964 -0.795632 -0.755828 -0.743271 -0.713689 -0.700760 -0.687629 -0.668189 -0.640093 -0.605474 -0.594286 -0.576380 -0.552787 -0.543632 -0.533164 -0.504701 -0.486104 -0.479254 -0.459526 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0.83114 0.16564 0.22542 0.22508 1.17433 0.81416 0.73253 0.62014 0.84096 0.86867 0.92391 0.05550 0.13801 0.19581 1.17431 0.81413 0.72937 0.64712 0.89840 0.82673 0.91216 0.08142 0.09073 0.18510 1.17431 0.81412 0.73120 0.65052 0.91358 0.80394 0.91953 0.11849 0.09567 0.18339 1.17430 0.81416 0.73046 0.65473 0.83878 0.87117 0.92981 0.07032 0.14033 0.20246 1.17435 0.81421 0.73117 0.62437 0.80821 0.91282 0.90439 0.03116 0.14441 0.18429 1.17426 0.81419 0.72551 0.61688 0.84746 0.90203 0.92490 0.05786 0.16261 0.19455 1.17438 0.81403 0.76372 0.29775 0.84174 0.88461 0.84739 -0.12230 -0.04908 0.01551 1.17443 0.81417 0.74347 0.61610 0.80513 0.85091 0.92094 0.03653 0.13113 0.16571 1.17448 0.81387 0.74221 0.70458 0.94317 0.78664 0.80354 0.08397 0.12318 0.12294 1.17435 0.81409 0.75024 0.53659 0.93167 0.87294 0.82094 0.04387 0.17327 0.22071 1.17439 0.81408 0.75484 0.51752 0.90841 0.86971 0.83571 0.03821 0.12046 0.18867 1.17441 0.81412 0.75370 0.53472 0.91077 0.87410 0.82169 -0.00619 0.17297 0.19234 1.17439 0.81420 0.75279 0.52933 0.93531 0.85379 0.82335 0.13817 0.08205 0.14319 1.17443 0.81422 0.74690 0.60489 0.72549 0.90954 0.94354 0.00437 0.12478 0.17332 1.17422 0.81423 0.72945 0.64009 0.82219 0.92641 0.95162 0.06165 0.14162 0.18389 1.17466 0.81385 0.78662 0.34269 0.93524 0.78454 0.78091 0.11072 0.21003 0.21133 0.50899 0.29296 0.51524 0.27699 0.51694 0.27328 0.50893 0.30189 0.51239 0.25581 0.51121 0.27475 0.51077 0.28695 0.51412 0.25796 0.51069 0.31612 0.51573 0.28291 0.51349 0.26605 0.50985 0.25966 0.51473 0.29517 0.51445 0.29696 0.51744 0.23415 0.51199 0.23632 0.51573 0.25763 0.51504 0.25151 0.51346 0.28015 0.51350 0.28052 0.50171 0.23256 0.50179 0.23331 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 Cl O N N N 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 H H H H -0.065872 -0.271419 -0.073891 -0.165580 -0.014892 -0.364018 -0.359488 -0.404751 -0.426513 -0.329371 -0.420231 0.532240 -0.258520 -0.298581 -0.338670 -0.222014 -0.242623 -0.246560 -0.221479 -0.445369 -0.150579 0.198044 0.207763 0.209781 0.189184 0.231805 0.214043 0.202278 0.227920 0.173196 0.201356 0.220455 0.230492 0.190097 0.188584 0.248404 0.251693 0.226636 0.233454 0.206391 0.205980 0.265729 0.264899 0.00000 1.20400723e+00 1.44787448e-01 2.62337873e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0603 0.3680 0.6668 3.1536 -194.8564 -125.8473 -134.4220 6.8122 5.6528 2.5529 -43.1478 25.8612 17.2866 6.8122 5.6528 2.5529 902.4353 115.4458 -0.7812 -24.9648 88.1209 33.3552 -34.7885 45.5201 9.8643 8.3818 -29485.5799 -1125.7274 -566.7991 -136.0124 19.9279 -65.9297 -197.3443 146.5866 -199.0751 -3413.6485 -3424.8763 -278.6965 26.5064 95.6363 -10.5713 0 -1321.1381097 3.905E-9 1.555E-5 -32.0793381,19.2271866,12.8521515,5.0646732,4.2026837,1.8980198 C01 [X(C16H22Cl1N3O1)] 1.2040072 0.1447874 0.2623379 @ -0.000005695 -0.000031756 -0.000015679 -0.000010874 0.000004022 0.000001301 -0.000013144 -0.000002677 0.000000777 -0.000023149 0.000028717 -0.000027106 0.000044505 0.000021865 0.000007496 -0.000009511 0.000020041 0.000004143 0.000003116 -0.000001898 -0.000018248 0.000009292 -0.000012637 0.000035606 0.000024104 -0.000024654 0.000018891 0.000015905 0.000000917 0.000003705 -0.000017076 0.000016238 0.000003417 -0.000004606 -0.000006294 0.000015959 0.000023060 -0.000008468 0.000002487 -0.000019763 0.000022387 0.000010785 -0.000021970 -0.000006691 -0.000006580 0.000015710 -0.000033161 -0.000029657 0.000017520 0.000005091 -0.000001963 0.000003931 0.000028856 0.000014144 -0.000020486 0.000007011 0.000004236 0.000058006 0.000026105 0.000011773 -0.000066909 -0.000046269 -0.000013821 0.000003981 -0.000008169 0.000008463 0.000001287 -0.000011103 0.000007472 -0.000003447 0.000002327 -0.000002960 -0.000002224 -0.000002780 0.000003198 0.000010264 -0.000003759 -0.000001466 0.000004055 0.000008018 -0.000008172 -0.000001225 0.000007892 -0.000008644 0.000012422 0.000007592 -0.000006254 -0.000005952 -0.000003801 0.000002314 -0.000003126 -0.000009721 0.000008537 -0.000003246 -0.000004977 -0.000000926 0.000008514 0.000001342 -0.000002134 -0.000002951 0.000001387 0.000009551 0.000004293 -0.000007860 -0.000003346 -0.000010913 0.000011572 -0.000007920 -0.000000491 0.000004170 0.000007511 -0.000000941 0.000008367 -0.000012709 0.000004194 -0.000000204 -0.000005675 -0.000000778 -0.000002282 0.000007916 -0.000000421 -0.000002175 -0.000002619 -0.000010040 0.000003072 -0.000009812 -0.000005223 -0.000005654 -0.000003990 285.6436999999998 AuxInfo=1/0/N:18,17,20,11,16,15,21,10,6,7,8,9,19,13,14,12,1,5,3,4,2/E:(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.2,15.3,16.3,18.1/rA:43ClONNN1CCCCCCC3CC3C3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s4;s2s11;s1s12;s12;s14;s15;s16s17;s2;s19;s5s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000234061 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.6436999999998 0 1 AuxInfo=1/0/N:18,17,20,11,16,15,21,10,6,7,8,9,19,13,14,12,1,5,3,4,2/E:(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.2,15.3,16.3,18.1/rA:43ClONNN1CCCCCCC3CC3C3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s4;s2s11;s1s12;s12;s14;s15;s16s17;s2;s19;s5s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20875.inp" -scrdir="/scratch/" chk=000234061-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 000234061 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 35 16 14 14 14 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 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 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 (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| 0.000384 0.000069 0.089958 0.026292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.698886e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1642.4642816199 262 604 262 82 82 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 43 43 43 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 0 285.6436999999998 AuxInfo=1/0/N:18,17,20,11,16,15,21,10,6,7,8,9,19,13,14,12,1,5,3,4,2/E:(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.2,15.3,16.3,18.1/rA:43ClONNN1CCCCCCC3CC3C3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s4;s2s11;s1s12;s12;s14;s15;s16s17;s2;s19;s5s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.039741 0.000000 5.238032 4.943723 0.000000 3.149010 7.680332 2.897422 0.000000 14.778532 4.862905 9.776883 12.538577 0.000000 4.054991 6.210178 1.486952 2.479195 10.953393 0.000000 5.139225 5.365539 1.483697 2.471625 10.188073 2.431909 0.000000 3.276331 7.397936 2.482320 1.487158 12.214519 1.535094 2.878944 0.000000 4.554890 6.708422 2.490859 1.477816 11.536357 2.889658 1.540056 2.448739 0.000000 6.296235 3.808513 1.483758 4.300093 8.526873 2.456591 2.476710 3.811566 3.833544 0.000000 7.659228 2.420541 2.524411 5.293641 7.265981 3.835088 3.086370 4.989986 4.446055 1.543455 0.000000 2.841671 9.045484 4.307929 1.416615 13.902106 3.777170 3.768401 2.504787 2.489570 5.716404 6.679727 0.000000 8.817868 1.471735 3.868079 6.706871 5.986607 4.975477 4.518741 6.289478 5.940918 2.542845 1.531472 8.111656 0.000000 1.836012 10.122241 5.267138 2.495382 14.966016 4.407731 4.870975 3.177240 3.794242 6.582626 7.722714 1.428363 9.072544 0.000000 4.135915 9.579601 5.149819 2.484467 14.394963 4.913505 4.412758 3.629331 2.908001 6.592403 7.318613 1.429530 8.818866 2.420576 0.000000 2.766466 11.457040 6.630834 3.789111 16.306568 5.798178 6.155716 4.502018 4.952352 7.971236 9.069269 2.487907 10.445289 1.405119 2.813584 0.000000 4.630603 10.978051 6.539169 3.780031 15.781264 6.197097 5.793841 4.839065 4.302915 7.980459 8.726367 2.483421 10.225292 2.799572 1.409464 2.436119 0.000000 4.098715 11.855992 7.187049 4.299796 16.697943 6.578981 6.554534 5.201731 5.165815 8.598912 9.525294 2.883306 10.977232 2.439715 2.449177 1.414142 1.412328 0.000000 11.242905 1.461192 6.246315 9.040986 3.547832 7.409094 6.739731 8.685055 8.125908 4.979287 3.756072 10.424253 2.441068 11.449164 11.009673 12.804034 12.410805 13.256376 0.000000 12.418249 2.390074 7.317133 10.002349 2.664232 8.596920 7.645799 9.761671 8.937841 6.194226 4.797839 11.339749 3.747318 12.461052 11.770219 13.775140 13.149837 14.102591 1.543494 0.000000 13.710402 3.724949 8.662577 11.397278 1.193226 9.881465 9.042435 11.106246 10.369700 7.457579 6.142548 12.750964 4.934864 13.838775 13.218477 15.169027 14.602161 15.533996 2.505773 1.471034 0.000000 3.628308 6.559699 2.167099 2.763282 11.213125 1.118896 2.738532 2.169708 3.320705 2.772864 4.257106 3.953029 5.252172 4.337240 5.223087 5.732152 6.432573 6.658122 7.681566 8.937583 10.173749 0.000000 4.621697 6.257009 2.116443 3.430504 10.846537 1.106083 3.385480 2.166568 3.879681 2.657714 4.028171 4.628418 4.959997 5.140558 5.761692 6.491597 7.003340 7.324498 7.346843 8.602121 9.818559 1.802940 0.000000 6.208473 4.729707 2.122362 3.414294 9.481651 3.390845 1.104069 3.868161 2.159060 2.704567 2.710823 4.606514 4.151101 5.810557 4.999514 7.028128 6.365262 7.274548 6.145571 6.887930 8.315585 3.753737 4.218303 0.000000 4.866879 5.714172 2.159277 2.758521 10.418851 2.732156 1.120276 3.310629 2.176317 2.783703 3.551395 3.948257 4.790047 4.835019 4.733636 6.116888 6.029029 6.637966 6.995099 7.968992 9.309026 2.561225 3.743204 1.801076 0.000000 2.553913 8.314207 3.432165 2.129181 13.082175 2.168928 3.869968 1.099999 3.400976 4.616454 5.918403 2.663678 7.123062 2.813551 3.929511 4.073621 4.922482 4.988056 9.544704 10.691007 11.999651 2.466150 2.510237 4.907097 4.112359 0.000000 4.170736 7.389830 2.747381 2.136618 12.169895 2.169915 3.289629 1.114224 2.725842 4.092923 5.060147 2.957173 6.389328 3.786740 3.749939 4.964370 4.946120 5.461112 8.698347 9.691742 11.051336 3.088987 2.467814 4.084843 3.998692 1.796866 0.000000 5.293712 6.668164 2.772457 2.156130 11.455680 3.331327 2.170069 2.764847 1.115743 4.124527 4.505161 2.964386 6.034637 4.356681 3.039954 5.408311 4.411102 5.438289 8.114725 8.821066 10.274720 4.033762 4.130064 2.443011 3.090723 3.769805 2.570349 0.000000 4.865984 7.227003 3.435003 2.114616 11.964741 3.870115 2.167065 3.399901 1.104281 4.635272 5.107310 2.642189 6.575751 3.913583 2.718801 4.893797 3.986296 4.931218 8.644172 9.359173 10.795149 4.103500 4.911414 2.499556 2.453821 4.226124 3.740191 1.802009 0.000000 6.184928 4.126628 2.164523 4.559564 8.646784 2.810454 2.741876 4.230209 4.191822 1.122714 2.190289 5.936653 2.816939 6.666508 6.906249 8.056167 8.255074 8.774497 5.155616 6.437489 7.624612 2.662337 3.138009 3.042536 2.576200 4.914759 4.753768 4.726469 4.837255 0.000000 6.511833 4.094364 2.096299 4.816763 8.581644 2.574411 3.402051 3.997261 4.586339 1.108394 2.171478 6.208574 2.722930 6.961646 7.169878 8.356169 8.535390 9.069817 5.086410 6.406020 7.572102 2.962945 2.290422 3.730878 3.733610 4.648332 4.183199 4.784118 5.497959 1.790219 0.000000 7.785621 2.588917 2.866018 5.282940 7.346931 4.276233 2.860026 5.290294 4.229606 2.199975 1.105620 6.606296 2.146814 7.713267 7.122271 9.013737 8.508115 9.375671 3.975730 4.801678 6.196134 4.591439 4.709138 2.178282 3.222943 6.274244 5.433385 4.359219 4.673095 2.526284 3.099850 0.000000 7.940315 2.678314 2.706854 5.365771 7.419392 4.034943 3.370916 4.981731 4.467482 2.172159 1.104930 6.704060 2.167453 7.833915 7.216350 9.140976 8.617616 9.497964 4.041559 4.894286 6.275917 4.702321 4.128071 2.937492 4.109321 5.955340 4.806278 4.252262 5.203524 3.099756 2.546663 1.781859 0.000000 9.012218 2.123540 4.160962 7.057386 6.075473 5.066494 5.101872 6.412103 6.448967 2.834653 2.192347 8.468581 1.113297 9.366326 9.244937 10.752191 10.649354 11.346345 2.692388 4.083584 5.111904 5.412825 4.804505 4.886131 5.440616 7.160187 6.432994 6.476675 7.208769 3.243106 2.556385 3.085004 2.509135 0.000000 8.780117 2.123692 4.208994 6.932654 6.093004 5.178770 4.735127 6.584486 6.246876 2.785607 2.193296 8.330254 1.113790 9.189925 9.127138 10.570834 10.514835 11.184263 2.703854 4.094961 5.127408 5.216891 5.227598 4.454718 4.743733 7.345937 6.859514 6.524610 6.801723 2.596697 3.028835 2.537204 3.101933 1.802385 0.000000 5.014633 8.997837 4.913923 2.709306 13.750835 4.984169 4.093159 3.837916 2.566176 6.334176 6.847657 2.178047 8.374088 3.417781 1.094269 3.907519 2.165866 3.433815 10.449665 11.100821 12.563845 5.436154 5.837485 4.468589 4.590672 4.392258 3.769049 2.404887 2.315038 6.748303 6.977669 6.586126 6.652486 8.845920 8.766157 0.000000 2.848474 12.267357 7.402559 4.657584 17.099634 6.431827 7.007323 5.213323 5.908287 8.678384 9.867131 3.466310 11.187646 2.163275 3.907470 1.094216 3.435510 2.186257 13.577727 14.610479 15.979932 6.248338 7.048713 7.932071 6.873800 4.605077 5.741193 6.419696 5.875265 8.689147 8.997513 9.851824 9.990464 11.454920 11.252468 5.001535 0.000000 5.725647 11.470119 7.263668 4.651834 16.208022 7.070428 6.445561 5.729251 4.928024 8.703091 9.309119 3.466094 10.829514 3.895104 2.168845 3.433159 1.095603 2.179096 12.921003 13.554747 15.019716 7.374055 7.877723 6.874363 6.749459 5.902358 5.711022 4.878133 4.502838 9.028448 9.300012 9.026471 9.130098 11.290613 11.171143 2.482274 4.349568 0.000000 4.940921 12.932790 8.280786 5.394159 17.768375 7.656878 7.632265 6.267574 6.232127 9.693083 10.611800 3.977663 12.067857 3.430453 3.445980 2.177213 2.187756 1.094386 14.338075 15.165215 16.601331 7.716657 8.378513 8.327197 7.696433 5.995734 6.493731 6.469388 5.940211 9.858128 10.158333 10.444797 10.572483 12.439504 12.271507 4.342623 2.519277 2.526609 0.000000 11.442765 2.128396 6.473660 9.346019 3.640348 7.515796 7.182172 8.818401 8.542385 5.177174 4.106099 10.746232 2.718121 11.727558 11.392654 13.099538 12.801422 13.605204 1.111352 2.196451 2.783325 7.838539 7.288849 6.697601 7.494914 9.618243 8.772649 8.484199 9.170816 5.443124 5.044218 4.581195 4.266435 2.491266 3.087045 10.867436 13.844050 13.346583 14.693779 0.000000 11.278289 2.128769 6.520290 9.269881 3.641168 7.607759 6.942892 8.961502 8.408216 5.164196 4.118825 10.655829 2.724968 11.605485 11.315766 12.969835 12.708594 13.489371 1.111391 2.196860 2.783931 7.720102 7.589117 6.405432 7.021596 9.774245 9.106815 8.537961 8.871844 5.097712 5.311560 4.244396 4.651781 3.079074 2.511312 10.820767 13.695681 13.264512 14.571080 1.802591 0.000000 12.487756 2.601445 7.283678 9.930387 3.211195 8.592347 7.657685 9.654792 8.836122 6.293341 4.836972 11.240393 3.989949 12.417698 11.590007 13.707243 12.959315 13.965968 2.170545 1.105528 2.116485 9.063576 8.562693 6.871773 8.127450 10.610772 9.460462 8.582902 9.296721 6.717210 6.467531 4.905997 4.680316 4.220289 4.592950 10.864725 14.579896 13.312994 15.018409 2.530181 3.100047 0.000000 12.340412 2.602554 7.325664 9.860743 3.211233 8.672969 7.437749 9.785012 8.709144 6.283936 4.848643 11.156147 3.995602 12.305085 11.516329 13.586043 12.869720 13.855612 2.171148 1.105517 2.116341 8.963910 8.817467 6.592092 7.700151 10.751630 9.768057 8.636173 9.006790 6.445450 6.676510 4.598321 5.030382 4.588106 4.233743 10.819463 14.442062 13.232598 14.900927 3.100176 2.531371 1.778475 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:18,17,20,11,16,15,21,10,6,7,8,9,19,13,14,12,1,5,3,4,2/E:(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.2,15.3,16.3,18.1/rA:43ClONNN1CCCCCCC3CC3C3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s4;s2s11;s1s12;s12;s14;s15;s16s17;s2;s19;s5s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9821875 0.0652203 0.0621149 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= 15225 NPrTT= 75972 LenC2= 11612 LenP2D= 35979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.22D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 234 234 235 235 235 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1320.82030768840 -1320.85981182984 -0.039504141444 -1321.03127931706 -0.171467487219 -1320.37177489484 0.659504422220 -1321.06578749494 -0.694012600097 -1321.13742385607 -0.071636361135 -1321.13812027808 -0.000696422004 -1321.13821297390 -0.000092695823 -1321.13825075524 -0.000037781340 -1321.13825539447 -0.000004639229 -1321.13806890763 0.000186486836 -1321.13807089774 -0.000001990109 -1321.13807032323 0.000000574508 -1321.13807099662 -0.000000673390 -1321.13807102778 -0.000000031154 -1321.13807102859 -0.000000000811 -1321.13807102880 -0.000000000215 -1321.13807102883 -0.000000000027 -1321.13807103 18 1.315417236069e+03 -6.381125124057e+03 2.102105535340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 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= 650000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.17D+02 8.96D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.40D+02 5.54D+00. 129 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.03D+00 1.32D-01. 129 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.07D-03 5.86D-03. 74 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.18D-07 7.07D-05. 6 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.08D-11 2.81D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.06D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 598 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.496 18.125 194.472 -3.097 3.836 125.367 447.671 36.997 370.296 -7.780 16.814 211.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4222.100S 2017-12-18T21:11:40.000+01:00 -100.70075 -18.77867 -14.01908 -14.01537 -13.99677 -9.96973 -9.96198 -9.95655 -9.95623 -9.95526 -9.95196 -9.93289 -9.92992 -9.92748 -9.92554 -9.92314 -9.91696 -9.91228 -9.91097 -9.90948 -9.90229 -9.17977 -7.00539 -6.99200 -6.99148 -0.94938 -0.87786 -0.84188 -0.84096 -0.79563 -0.75583 -0.74327 -0.71369 -0.70076 -0.68763 -0.66819 -0.64009 -0.60547 -0.59429 -0.57638 -0.55279 -0.54363 -0.53316 -0.50470 -0.48610 -0.47925 -0.45952 -0.44584 -0.43849 -0.43464 -0.42876 -0.42456 -0.41623 -0.41048 -0.40513 -0.39755 -0.39459 -0.38782 -0.38129 -0.36880 -0.35933 -0.34709 -0.34407 -0.34054 -0.33192 -0.32891 -0.31928 -0.31455 -0.30873 -0.30669 -0.30443 -0.29634 -0.29434 -0.29239 -0.28473 -0.28414 -0.26369 -0.24744 -0.22241 -0.22186 -0.17584 -0.17189 -0.04473 -0.03848 -0.02005 -0.01531 -0.01304 0.03680 0.06172 0.06760 0.07350 0.08049 0.08785 0.08987 0.10064 0.10580 0.10809 0.11811 0.12188 0.12684 0.12778 0.12935 0.13526 0.13691 0.13968 0.14289 0.14523 0.15347 0.16155 0.16521 0.17030 0.17504 0.17817 0.18088 0.18659 0.18985 0.19165 0.19785 0.20038 0.20855 0.21130 0.21557 0.22773 0.22986 0.23091 0.24185 0.24986 0.25084 0.25536 0.26044 0.27056 0.27705 0.28583 0.28876 0.30099 0.31097 0.31570 0.32099 0.32670 0.32844 0.32955 0.33716 0.34614 0.34805 0.35311 0.35620 0.36375 0.36728 0.37302 0.37816 0.38331 0.38413 0.39436 0.39993 0.40433 0.41105 0.42330 0.42552 0.43073 0.43545 0.44025 0.46065 0.46293 0.46716 0.47356 0.48198 0.48542 0.49657 0.51695 0.52488 0.53459 0.54011 0.57018 0.58904 0.60130 0.61330 0.62121 0.62466 0.62865 0.64145 0.65917 0.68429 0.71155 0.73148 0.73903 0.75368 0.76995 0.79260 0.81421 0.82719 0.83698 0.85261 0.85951 0.86457 0.87447 0.88722 0.90172 0.91318 0.92251 0.93026 0.93669 0.95452 0.96504 0.97259 0.99072 0.99365 1.00565 1.01465 1.02555 1.03793 1.04928 1.06499 1.07715 1.09736 1.10458 1.11806 1.13079 1.14317 1.14448 1.15677 1.16454 1.17536 1.18465 1.20618 1.21287 1.23775 1.27905 1.28450 1.29236 1.30387 1.31862 1.40084 1.46249 1.52862 1.56999 1.59449 1.74715 5.89274 5.91554 5.94941 8.83582 22.28463 22.42968 22.48676 22.52197 22.53451 22.54152 22.57007 22.57427 22.59395 22.60984 22.63008 22.64897 22.65639 22.66786 22.67694 22.77008 31.47675 31.54380 31.57496 41.52375 217.73956 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 Cl O N N N 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 H H H H -0.065847 -0.271409 -0.073954 -0.165641 -0.014908 -0.363998 -0.359581 -0.404629 -0.426438 -0.329178 -0.420367 0.532231 -0.258399 -0.298552 -0.338755 -0.222057 -0.242489 -0.246605 -0.221540 -0.445348 -0.150573 0.198035 0.207764 0.209827 0.189174 0.231800 0.214000 0.202255 0.227904 0.173151 0.201306 0.220461 0.230506 0.190073 0.188561 0.248414 0.251719 0.226592 0.233474 0.206418 0.205979 0.265717 0.264908 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N N N C C C C C C C C C C C C C C C C -0.065847 -0.271409 -0.073954 -0.165641 -0.014908 0.041801 0.039420 0.041172 0.003721 0.045279 0.030600 0.532231 0.120235 -0.298552 -0.090340 0.029662 -0.015897 -0.013131 0.190857 0.085276 -0.150573 0.00000 1.19968983e+00 2.59438647e-01 1.81826052e-01 3.03496256e+02 1.81249421e+01 1.94472092e+02 -3.09691972e+00 3.83572365e+00 1.25367239e+02 -16.8588 -2.9185 -0.0017 -0.0016 0.0014 7.3427 14.0984 24.1063 28.2873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7292 23.8385 27.8585 38.7685 59.2106 65.6106 79.7105 85.5950 101.7277 114.6400 135.2191 152.2405 169.4359 177.3959 208.7887 230.2179 258.8103 283.1056 298.3649 322.1234 333.9784 373.9875 376.4505 401.3709 431.0011 446.1349 458.7089 473.9735 492.5163 545.1255 548.3855 555.1408 623.2666 658.7189 711.2064 732.7658 751.8588 769.1231 772.5913 797.5903 840.3668 851.3963 875.2769 902.6382 924.5405 927.6307 950.9665 960.0069 969.7959 1003.8031 1011.8487 1041.5224 1044.9186 1051.6491 1059.1911 1064.1656 1067.0709 1070.5371 1086.8846 1091.9281 1117.8879 1122.3466 1138.9009 1151.4267 1167.2918 1172.5768 1184.2046 1197.9869 1206.7825 1235.7950 1251.5921 1264.4479 1267.9987 1275.0984 1281.0151 1287.0068 1291.0338 1304.9818 1339.9574 1344.3941 1353.2752 1358.5912 1366.0753 1374.3637 1379.4227 1397.8743 1408.1953 1428.2335 1450.2018 1453.8493 1457.3283 1461.9380 1466.8180 1471.5641 1476.4967 1480.8907 1487.5352 1495.9158 1559.7571 1606.4902 2202.6655 2828.5563 2857.0707 2875.8900 2902.2424 2915.1240 2922.2166 2939.8984 2964.3797 2991.7292 2999.2018 3009.4514 3013.2052 3031.5136 3050.3054 3054.6385 3073.7068 3075.9066 3098.5195 3132.5946 3150.2403 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