Gaussian 09 GINC-KIMIK2032 CBGUSER 000218638 EM64L-G09RevD.01 28-Nov-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 345.6971999999997 1 1 AuxInfo=1/0/N:14,26,23,24,25,21,22,19,20,17,12,15,16,13,11,18,8,7,9,6,10,1,5,3,4,2/E:(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2,26.1/rA:43ClO1NNN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s7;s5s8;s2s3s6;s9;s7;s8;s3;s4;s4;s12;s1s13s17;s11;s11;s15;s16;s21s22;s19;s20;s24s25;s6;s12;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5036.inp" -scrdir="/scratch/" chk=000218638.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 000218638 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 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R45 R46 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 24 25 25 26 18 10 7 10 14 6 15 16 6 9 10 27 8 12 9 13 11 19 20 17 28 18 29 30 31 32 21 33 22 34 18 35 24 36 25 37 23 38 23 39 40 26 41 26 42 43 1.7096 1.2147 1.4409 1.3886 1.4913 1.511 1.3829 1.3756 1.4633 1.3037 1.5658 1.1282 1.413 1.4116 1.4874 1.4072 1.483 1.4064 1.4042 1.3906 1.0934 1.3931 1.0971 1.1035 1.1103 1.1039 1.3904 1.1011 1.401 1.1083 1.4032 1.0956 1.3952 1.0906 1.3975 1.0907 1.4059 1.0982 1.3938 1.099 1.098 1.4004 1.0915 1.3983 1.0912 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 6 6 15 6 4 4 4 5 5 10 3 3 8 7 7 9 5 5 8 2 2 3 9 9 19 7 7 17 8 8 18 3 3 3 30 30 31 4 4 21 4 4 22 12 12 18 1 1 13 11 11 24 11 11 25 15 15 23 16 16 23 21 21 22 19 19 26 20 20 26 24 24 25 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 14 14 15 16 16 9 5 10 27 10 27 27 8 12 12 9 13 13 8 11 11 3 6 6 19 20 20 17 28 28 18 29 29 30 31 32 31 32 32 21 33 33 22 34 34 18 35 35 13 17 17 24 36 36 25 37 37 23 38 38 23 39 39 22 40 40 26 41 41 26 42 42 25 43 43 125.2054 117.6467 117.1013 119.5957 119.6635 120.7408 120.5648 105.3739 108.3847 108.8735 109.3135 114.1626 110.4751 122.007 117.9409 120.0345 123.3973 119.0705 117.5221 123.9941 117.9137 118.0801 123.3488 120.7412 115.8752 119.3862 120.4906 120.118 120.4503 120.3493 119.1999 120.0474 119.877 120.0755 110.5473 110.1811 111.2079 107.8658 109.4623 107.4685 120.0168 118.5847 121.3985 119.896 118.2267 121.8762 119.2415 120.5549 120.2036 119.5109 119.335 121.1541 119.7185 120.3666 119.9142 119.7261 120.2192 120.0547 120.0771 119.6064 120.3165 120.1565 118.9829 120.8599 119.1122 120.1978 120.69 120.1744 119.9417 119.8839 120.1633 119.8857 119.9508 120.0969 119.8951 120.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 10 10 14 14 7 7 14 14 7 7 7 10 10 10 15 15 15 16 16 16 6 6 16 16 6 6 15 15 9 9 9 6 6 4 4 5 5 27 27 3 3 12 12 3 3 8 8 7 7 13 13 7 7 9 9 5 5 8 8 9 9 20 20 9 9 19 19 7 7 28 28 8 8 29 29 4 4 33 33 4 4 34 34 12 12 35 35 11 11 36 36 11 11 37 37 15 15 38 38 16 16 39 39 19 19 41 41 20 20 42 42 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 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 7 7 7 7 10 10 10 10 14 14 14 14 14 14 6 6 6 6 6 6 15 15 15 15 16 16 16 16 6 6 6 9 9 10 10 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 18 18 18 18 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 8 12 8 12 2 6 2 6 30 31 32 30 31 32 5 10 27 5 10 27 21 33 21 33 22 34 22 34 4 10 27 8 11 2 3 2 3 2 3 9 13 9 13 17 28 17 28 5 11 5 11 18 29 18 29 19 20 19 20 24 36 24 36 25 37 25 37 18 35 18 35 1 17 1 17 23 38 23 38 23 39 23 39 1 13 1 13 26 41 26 41 26 42 26 42 22 40 22 40 21 40 21 40 25 43 25 43 24 43 24 43 44.3518 -137.1752 -138.2118 40.2611 179.3211 -2.8162 1.8721 179.7348 39.0427 158.1752 -82.7682 -143.3103 -24.1778 94.8788 125.2286 -117.8451 2.3654 -54.7984 62.1279 -177.6616 179.6821 -0.3018 -0.2906 179.7255 -179.7037 -0.0841 0.2689 179.8886 -176.0212 67.6855 -56.6114 3.3155 -177.9823 -4.8334 177.2438 109.5294 -68.3933 -124.0403 58.037 -3.2173 177.9681 178.341 -0.4736 -178.2477 2.0168 0.2565 -179.479 -42.6427 138.6571 136.1891 -42.5111 0.482 -179.3909 -178.4021 1.7251 138.0859 -41.092 -43.1337 137.6885 -179.3943 0.2759 -0.2133 179.4568 179.7538 -0.2256 0.5819 -179.3975 -0.0415 -179.9811 179.697 -0.2426 179.7001 -0.2744 -0.4274 179.5982 0.0943 -179.8421 -179.9222 0.1414 -0.0516 179.6561 -179.657 0.0508 -179.9243 0.0503 0.0156 179.9901 -0.2209 179.7923 -179.8925 0.1206 -0.5177 179.6171 179.4618 -0.4034 0.1183 -179.8177 -179.9457 0.1183 -0.1396 179.7961 -179.8418 0.0939 0.2862 -179.7577 -179.7269 0.2292 0.0857 -179.8704 179.9508 -0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 258 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= 18915 NPrTT= 96737 LenC2= 16136 LenP2D= 50440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.31D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00415 0.00795 0.00915 0.01306 0.01309 0.01620 0.01664 0.01729 0.01775 0.01938 0.01956 0.02035 0.02043 0.02052 0.02058 0.02061 0.02072 0.02078 0.02080 0.02093 0.02095 0.02104 0.02109 0.02111 0.02113 0.02121 0.02125 0.02130 0.02137 0.02154 0.02174 0.02340 0.02496 0.03166 0.03753 0.06231 0.06656 0.07176 0.07511 0.08460 0.15168 0.15782 0.15904 0.15978 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16018 0.16021 0.16032 0.16074 0.16525 0.17671 0.21152 0.21899 0.21988 0.22001 0.22016 0.22138 0.23067 0.23106 0.23559 0.23874 0.24186 0.24349 0.24794 0.24976 0.24995 0.25367 0.25956 0.26523 0.28603 0.28836 0.30914 0.31167 0.32590 0.32915 0.33259 0.33294 0.33399 0.33581 0.33768 0.33830 0.33893 0.33942 0.34126 0.34178 0.34401 0.34440 0.34559 0.34637 0.34672 0.34744 0.34918 0.36075 0.38770 0.40026 0.41207 0.41476 0.41750 0.42169 0.42722 0.43717 0.44759 0.45035 0.45561 0.45617 0.45691 0.45914 0.46267 0.46639 0.46907 0.47740 0.48855 0.50412 0.64833 0.91329 RFO step: Lambda=-2.93627812D-07. 1 2 3 0.00201765 0.00000222 0.00000000 0.00000128 0.00000011 0.00000011 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.41575 2.38178 2.71992 2.62403 2.81611 2.84522 2.59387 2.59214 2.74271 2.50647 2.95892 2.09920 2.71329 2.68391 2.82527 2.68977 2.80801 2.69073 2.69007 2.65630 2.06669 2.65029 2.06592 2.07926 2.07940 2.08709 2.64453 2.06384 2.65146 2.06106 2.66757 2.06646 2.66521 2.06928 2.65968 2.06814 2.67670 2.06385 2.66884 2.06381 2.06694 2.67223 2.06858 2.67737 2.06893 2.06927 2.16400 2.07906 2.03664 2.08965 2.06452 2.12397 2.06400 1.89329 1.87490 1.87647 1.89762 1.99444 1.92327 2.13821 2.05919 2.08332 2.14223 2.07253 2.06836 2.13435 2.05295 2.09562 2.17374 2.12795 1.98037 2.11441 2.08902 2.07909 2.11681 2.08985 2.07646 2.10317 2.08375 2.09625 1.90651 1.88776 1.94674 1.91937 1.91723 1.88592 2.09889 2.04095 2.14335 2.09202 2.01888 2.17190 2.07582 2.10356 2.10378 2.08418 2.08480 2.11421 2.09934 2.09801 2.08548 2.10149 2.07525 2.10637 2.08141 2.08202 2.11975 2.08723 2.07708 2.11882 2.08263 2.09838 2.10217 2.09722 2.09090 2.09506 2.09648 2.09389 2.09281 2.09269 2.09504 2.09545 0.82205 -2.39545 -2.41230 0.65339 3.10763 -0.08437 0.05673 -3.13527 0.62597 2.71479 -1.49678 -2.60169 -0.51287 1.55875 2.54982 -1.68498 0.38470 -0.69760 1.35079 -2.86271 3.05502 -0.08971 0.02296 -3.12177 -3.05634 0.11360 -0.02276 -3.13600 -2.93365 1.31573 -0.84070 -0.01276 3.10386 -0.21758 2.97292 1.82798 -1.26470 -2.25683 0.93367 -0.05970 3.09509 -3.12437 0.03041 -3.09737 0.05580 -0.02922 3.12395 -0.72665 2.44051 2.40179 -0.71425 -0.00824 3.12790 -3.13721 -0.00107 2.65720 -0.44498 -0.50878 2.67222 -3.10272 0.01004 -0.00032 3.11244 3.11193 -0.04238 0.00895 3.13782 0.00507 -3.12830 3.13517 0.00180 3.12893 -0.01623 -0.00717 3.13086 -0.01177 3.13081 3.13314 -0.00746 0.01152 -3.14024 3.12212 -0.02963 -3.12723 0.01793 0.00614 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-0.00003 0.00003 0.00010 0.00020 0.00028 0.00006 0.00000 -0.00001 -0.00007 0.00003 0.00009 0.00014 0.00019 0.00003 0.00016 -0.00006 0.00015 0.00014 0.00064 -0.00016 -0.00004 -0.00065 0.00001 0.00001 0.00018 0.00010 -0.00003 -0.00028 0.00002 0.00013 -0.00002 -0.00012 -0.00002 0.00002 -0.00008 0.00000 -0.00004 0.00004 0.00002 0.00006 0.00004 0.00008 0.00005 -0.00003 0.00000 -0.00007 -0.00002 0.00006 -0.00003 -0.00012 0.00002 -0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00011 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00021 0.00013 0.00002 0.00039 0.00014 0.00021 -0.00034 0.00066 -0.00013 -0.00052 0.00013 -0.00005 -0.00009 -0.00012 0.00004 0.00008 -0.00003 -0.00015 0.00015 -0.00026 0.00037 -0.00008 0.00000 -0.00008 0.00009 0.00002 0.00004 -0.00006 0.00000 -0.00005 0.00005 -0.00009 0.00004 -0.00004 0.00012 0.00003 -0.00005 -0.00002 -0.00005 0.00007 0.00000 0.00014 -0.00015 0.00005 -0.00002 -0.00003 0.00006 -0.00004 -0.00002 -0.00007 -0.00003 0.00010 -0.00002 0.00007 -0.00005 0.00004 -0.00003 -0.00001 -0.00004 0.00008 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00005 0.00002 0.00003 0.00005 -0.00004 -0.00001 0.00076 0.00060 -0.00027 -0.00044 -0.00169 -0.00103 -0.00068 -0.00002 -0.00158 -0.00147 -0.00152 -0.00254 -0.00243 -0.00248 0.00293 0.00390 0.00322 0.00229 0.00326 0.00258 -0.00034 -0.00012 0.00031 0.00054 0.00037 0.00058 -0.00030 -0.00008 0.00015 -0.00054 -0.00027 0.00034 -0.00074 0.00105 0.00043 0.00168 0.00106 0.00162 0.00100 -0.00044 -0.00052 -0.00027 -0.00035 0.00041 0.00027 0.00026 0.00011 0.00019 0.00129 0.00027 0.00137 0.00015 0.00005 0.00007 -0.00003 -0.00029 -0.00050 -0.00134 -0.00155 -0.00004 0.00004 0.00017 0.00025 0.00015 0.00002 -0.00005 -0.00019 0.00004 -0.00003 0.00019 0.00011 0.00025 0.00015 0.00036 0.00026 -0.00012 -0.00018 -0.00037 -0.00042 0.00009 -0.00003 -0.00013 -0.00026 -0.00035 -0.00025 -0.00028 -0.00017 -0.00015 -0.00013 -0.00024 -0.00022 -0.00007 -0.00019 0.00007 -0.00006 -0.00007 -0.00011 -0.00001 -0.00005 0.00008 0.00012 0.00021 0.00025 0.00003 0.00003 0.00001 0.00001 0.00008 0.00008 0.00021 0.00021 3.41579 2.38194 2.71986 2.62418 2.81625 2.84586 2.59371 2.59210 2.74207 2.50648 2.95893 2.09937 2.71338 2.68388 2.82499 2.68979 2.80814 2.69071 2.68995 2.65628 2.06671 2.65021 2.06592 2.07922 2.07944 2.08711 2.64459 2.06388 2.65154 2.06111 2.66754 2.06646 2.66514 2.06925 2.65974 2.06810 2.67659 2.06387 2.66882 2.06383 2.06697 2.67226 2.06856 2.67726 2.06892 2.06927 2.16397 2.07905 2.03660 2.08944 2.06465 2.12399 2.06439 1.89343 1.87511 1.87612 1.89829 1.99431 1.92275 2.13834 2.05914 2.08324 2.14211 2.07257 2.06843 2.13432 2.05280 2.09577 2.17348 2.12832 1.98029 2.11441 2.08893 2.07918 2.11684 2.08989 2.07640 2.10317 2.08370 2.09630 1.90642 1.88780 1.94670 1.91948 1.91726 1.88587 2.09887 2.04090 2.14342 2.09203 2.01902 2.17175 2.07587 2.10353 2.10375 2.08424 2.08475 2.11418 2.09927 2.09798 2.08558 2.10147 2.07533 2.10632 2.08144 2.08199 2.11975 2.08719 2.07716 2.11879 2.08262 2.09838 2.10218 2.09722 2.09092 2.09504 2.09643 2.09391 2.09284 2.09274 2.09501 2.09544 0.82281 -2.39485 -2.41258 0.65295 3.10594 -0.08539 0.05605 -3.13529 0.62439 2.71333 -1.49830 -2.60423 -0.51529 1.55627 2.55275 -1.68108 0.38792 -0.69530 1.35405 -2.86013 3.05468 -0.08982 0.02327 -3.12123 -3.05597 0.11419 -0.02305 -3.13608 -2.93350 1.31520 -0.84097 -0.01243 3.10313 -0.21653 2.97335 1.82966 -1.26364 -2.25521 0.93467 -0.06013 3.09457 -3.12465 0.03006 -3.09696 0.05606 -0.02896 3.12406 -0.72646 2.44180 2.40206 -0.71287 -0.00809 3.12795 -3.13713 -0.00110 2.65691 -0.44548 -0.51012 2.67067 -3.10277 0.01008 -0.00016 3.11269 3.11208 -0.04236 0.00889 3.13763 0.00511 -3.12834 3.13536 0.00191 3.12918 -0.01608 -0.00681 3.13112 -0.01190 3.13063 3.13278 -0.00788 0.01161 -3.14027 3.12199 -0.02990 -3.12758 0.01768 0.00586 -3.13206 -0.00766 3.12964 -3.12072 0.01659 -0.00980 3.12595 -3.13831 -0.00257 0.00099 -3.13707 -3.14156 0.00356 -0.00087 3.13719 -3.13192 0.00614 0.00681 -3.13342 -3.13048 0.01247 0.00192 -3.14103 -3.13383 0.00640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000027 0.008618 0.002018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.969668e-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 3 3 4 4 4 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 24 25 25 26 18 10 7 10 14 6 15 16 6 9 10 27 8 12 9 13 11 19 20 17 28 18 29 30 31 32 21 33 22 34 18 35 24 36 25 37 23 38 23 39 40 26 41 26 42 43 1.8075 1.2604 1.4393 1.3886 1.4902 1.5056 1.3726 1.3717 1.4514 1.3264 1.5658 1.1108 1.4358 1.4203 1.4951 1.4234 1.4859 1.4239 1.4235 1.4057 1.0936 1.4025 1.0932 1.1003 1.1004 1.1044 1.3994 1.0921 1.4031 1.0907 1.4116 1.0935 1.4104 1.095 1.4074 1.0944 1.4165 1.0921 1.4123 1.0921 1.0938 1.4141 1.0946 1.4168 1.0948 1.095 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 7 7 10 6 6 15 6 4 4 4 5 5 10 3 3 8 7 7 9 5 5 8 2 2 3 9 9 19 7 7 17 8 8 18 3 3 3 30 30 31 4 4 21 4 4 22 12 12 18 1 1 13 11 11 24 11 11 25 15 15 23 16 16 23 21 21 22 19 19 26 20 20 26 24 24 25 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 14 14 15 16 16 9 5 10 27 10 27 27 8 12 12 9 13 13 8 11 11 3 6 6 19 20 20 17 28 28 18 29 29 30 31 32 31 32 32 21 33 33 22 34 34 18 35 35 13 17 17 24 36 36 25 37 37 23 38 38 23 39 39 22 40 40 26 41 41 26 42 42 25 43 43 123.988 119.1211 116.691 119.7283 118.2884 121.6948 118.2584 108.4777 107.4241 107.5136 108.7258 114.2728 110.1954 122.5106 117.9828 119.3655 122.7407 118.7471 118.5081 122.2891 117.6252 120.0702 124.5461 121.9223 113.4668 121.147 119.6919 119.1233 121.2845 119.7397 118.9726 120.5027 119.3903 120.1062 109.2349 108.1605 111.5401 109.9717 109.8492 108.055 120.2573 116.9376 122.8048 119.864 115.6734 124.4407 118.9356 120.5249 120.5378 119.4146 119.45 121.1351 120.2835 120.2071 119.4889 120.4067 118.9033 120.686 119.256 119.2911 121.4529 119.5896 119.0081 121.3997 119.3257 120.2284 120.4456 120.1617 119.7996 120.0383 120.1192 119.9708 119.9092 119.9022 120.0372 120.0605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 10 10 14 14 7 7 14 14 7 7 7 10 10 10 15 15 15 16 16 16 6 6 16 16 6 6 15 15 9 9 9 6 6 4 4 5 5 27 27 3 3 12 12 3 3 8 8 7 7 13 13 7 7 9 9 5 5 8 8 9 9 20 20 9 9 19 19 7 7 28 28 8 8 29 29 4 4 33 33 4 4 34 34 12 12 35 35 11 11 36 36 11 11 37 37 15 15 38 38 16 16 39 39 19 19 41 41 20 20 42 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 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 7 7 7 7 10 10 10 10 14 14 14 14 14 14 6 6 6 6 6 6 15 15 15 15 16 16 16 16 6 6 6 9 9 10 10 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 18 18 18 18 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 8 12 8 12 2 6 2 6 30 31 32 30 31 32 5 10 27 5 10 27 21 33 21 33 22 34 22 34 4 10 27 8 11 2 3 2 3 2 3 9 13 9 13 17 28 17 28 5 11 5 11 18 29 18 29 19 20 19 20 24 36 24 36 25 37 25 37 18 35 18 35 1 17 1 17 23 38 23 38 23 39 23 39 1 13 1 13 26 41 26 41 26 42 26 42 22 40 22 40 21 40 21 40 25 43 25 43 24 43 24 47.0998 -137.2492 -138.2148 37.4362 178.0541 -4.8338 3.2503 -179.6376 35.8654 155.5462 -85.759 -149.0658 -29.385 89.3098 146.0937 -96.5422 22.0419 -39.9694 77.3947 -164.0212 175.0398 -5.1397 1.3155 -178.864 -175.1155 6.5089 -1.304 -179.6796 -168.0858 75.3859 -48.1687 -0.7313 177.8382 -12.4666 170.3359 104.7355 -72.462 -129.3071 53.4954 -3.4204 177.3354 -179.0135 1.7423 -177.4663 3.1969 -1.6743 178.989 -41.6337 139.8308 137.6123 -40.9232 -0.472 179.2153 -179.7486 -0.0613 152.2464 -25.4956 -29.1509 153.1071 -177.773 0.5751 -0.0184 178.3297 178.3004 -2.4281 0.5126 179.7841 0.2903 -179.2386 179.6321 0.1032 179.2743 -0.9299 -0.4108 179.385 -0.6746 179.3821 179.5158 -0.4274 0.6599 -179.9227 178.8846 -1.6979 -179.1771 1.0271 0.3517 -179.444 -0.4302 179.3231 -178.7902 0.9632 -0.5576 179.1147 -179.816 -0.1437 0.0608 -179.7349 -179.9972 0.2072 -0.0547 179.7406 -179.4578 0.3374 0.3886 -179.5338 -179.3642 0.7134 0.1052 -179.9724 -179.5673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 345.6971999999997 AuxInfo=1/0/N:14,26,23,24,25,21,22,19,20,17,12,15,16,13,11,18,8,7,9,6,10,1,5,3,4,2/E:(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2,26.1/rA:43ClO1NNN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s7;s5s8;s2s3s6;s9;s7;s8;s3;s4;s4;s12;s1s13s17;s11;s11;s15;s16;s21s22;s19;s20;s24s25;s6;s12;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.058669 0.000000 5.940664 2.293093 0.000000 7.981824 2.693682 3.769566 0.000000 6.236326 3.330754 3.041485 2.365753 0.000000 6.571912 2.423219 2.505548 1.510996 1.463317 0.000000 4.501116 3.624883 1.440859 4.399374 3.106260 2.912506 0.000000 3.995601 4.295973 2.496168 4.350126 2.465888 2.880511 1.413006 0.000000 5.153439 4.063569 2.996294 3.609872 1.303746 2.404439 2.553965 1.487413 0.000000 6.871358 1.214739 1.388577 2.495475 2.471598 1.565839 2.512194 3.117813 3.029155 0.000000 5.419806 5.267721 4.274995 4.729874 2.389418 3.758245 3.768580 2.547213 1.483004 4.359231 0.000000 3.979637 4.656907 2.444351 5.591158 4.467926 4.139916 1.411632 2.446635 3.834453 3.653000 4.924258 0.000000 2.685171 5.679259 3.767118 5.519642 3.590264 4.098205 2.430844 1.407189 2.475268 4.485035 2.983850 2.803320 0.000000 6.719768 2.753838 1.491307 4.950040 4.407436 3.880426 2.508824 3.721009 4.303869 2.457418 5.402736 2.931559 4.851011 0.000000 8.475149 3.703032 4.741771 1.382881 3.472802 2.501881 5.245941 5.223469 4.640226 3.542231 5.781632 6.261405 6.231050 5.920252 0.000000 8.941694 2.815762 4.355192 1.375584 2.851341 2.496530 5.183417 5.101283 4.117581 3.031285 4.965284 6.474452 6.348886 5.325708 2.397769 0.000000 2.691164 5.946477 3.728340 6.530613 5.165319 5.053733 2.432335 2.823739 4.309682 4.863325 5.159606 1.390625 2.435669 4.272693 7.111995 7.483801 0.000000 1.709628 6.363473 4.231213 6.487591 4.796602 5.023337 2.791488 2.425749 3.764324 5.187136 4.339320 2.410233 1.393145 5.061946 7.087163 7.417156 1.403200 0.000000 5.330774 5.915201 4.654775 5.893994 3.560597 4.812592 4.079535 3.021981 2.494842 5.051148 1.406422 5.043536 3.234521 5.487446 7.027847 6.036901 5.172679 4.377365 0.000000 6.254673 6.087751 5.443335 4.987153 2.926261 4.359654 5.002051 3.730931 2.506895 5.267761 1.404247 6.171546 4.005293 6.651734 5.898658 5.112537 6.335555 5.383435 2.435557 0.000000 9.831547 4.576097 5.977958 2.401981 4.607616 3.783956 6.593654 6.560217 5.848081 4.687887 6.859063 7.624323 7.574868 7.049146 1.390450 2.781685 8.500166 8.466883 8.129679 6.799752 0.000000 10.248130 3.895205 5.682926 2.403363 4.164136 3.788181 6.552822 6.471730 5.448393 4.320381 6.189822 7.810539 7.681686 6.562862 2.780872 1.400999 8.824897 8.755938 7.292552 6.132211 2.413699 0.000000 10.657073 4.662783 6.386245 2.786872 4.896543 4.297859 7.167276 7.107640 6.198108 5.014011 7.044533 8.322019 8.227642 7.337708 2.422623 2.422313 9.282720 9.228925 8.254484 6.910737 1.405855 1.393843 0.000000 6.092034 7.172647 6.027283 7.033935 4.733430 6.079777 5.460231 4.373060 3.775515 6.377601 2.422864 6.354025 4.367331 6.784082 8.158367 7.043189 6.349423 5.436301 1.395234 2.802726 9.173401 8.198417 9.199121 0.000000 6.907362 7.319675 6.655339 6.301048 4.282127 5.732656 6.178143 4.888043 3.785232 6.553503 2.422994 7.278166 4.960808 7.755313 7.216255 6.278041 7.322543 6.268948 2.802929 1.397458 8.027774 7.196355 8.025857 2.424945 0.000000 6.836000 7.795386 6.903033 7.210220 5.024926 6.467889 6.370127 5.148086 4.279318 7.029243 2.796387 7.357616 5.112405 7.813508 8.242110 7.150316 7.330145 6.293235 2.423255 2.423166 9.130664 8.158577 9.100039 1.400445 1.398275 0.000000 6.020600 3.179025 2.804770 2.158427 2.183037 1.128196 2.829911 2.833821 2.783194 2.227235 4.196832 3.798896 3.807959 4.218858 2.562898 3.413973 4.564287 4.555284 5.263792 4.787336 3.952339 4.561592 4.783257 6.555288 6.182767 6.945911 0.000000 4.838851 4.680031 2.659981 5.991311 5.199744 4.645637 2.179002 3.439657 4.727891 3.875844 5.877712 1.093420 3.896706 2.661166 6.607895 6.848300 2.147794 3.399550 5.966229 7.141844 7.921431 8.133299 8.615057 7.280663 8.268132 8.329850 4.323351 0.000000 2.836682 6.386698 4.663198 5.880751 3.807588 4.587696 3.427951 2.173012 2.666726 5.209768 2.688852 3.900383 1.097125 5.805764 6.566685 6.642850 3.427313 2.162516 2.984161 3.430221 7.846431 7.919275 8.460929 3.877255 4.225286 4.415268 4.347540 4.993744 0.000000 6.399349 3.706949 2.144074 5.779169 4.837786 4.595482 2.671412 3.759189 4.457415 3.309159 5.338118 2.901880 4.714585 1.103548 6.821745 6.102051 4.064679 4.830604 5.141881 6.677161 7.987489 7.387021 8.244577 6.358058 7.650732 7.515129 4.931367 2.710957 5.651022 0.000000 7.738805 2.365873 2.144580 4.900522 4.629606 4.101776 3.413385 4.465225 4.738068 2.558975 5.760154 4.019074 5.706264 1.110299 5.941949 5.010525 5.358472 6.065847 5.865673 6.925070 6.919768 6.140836 7.013504 7.095870 7.994329 8.069746 4.659172 3.753479 6.582874 1.789520 0.000000 6.939371 3.238767 2.152567 5.422418 5.170766 4.409833 2.984463 4.351340 5.111709 3.028209 6.310731 2.977730 5.359039 1.103863 6.197412 5.937479 4.317738 5.336575 6.443230 7.548671 7.313905 7.101658 7.724210 7.764087 8.702276 8.797625 4.534677 2.329205 6.388426 1.802244 1.785243 0.000000 7.907339 4.152153 4.754204 2.140540 3.746507 2.678536 5.037894 5.046159 4.721967 3.768455 5.952716 5.874309 5.895335 5.986151 1.101113 3.383197 6.608105 6.606695 7.193457 6.136883 2.177409 3.881668 3.431042 8.373010 7.491230 8.504095 2.250218 6.220923 6.267173 6.873741 6.191460 6.133974 0.000000 8.771701 2.628271 4.035765 2.136029 2.653192 2.668856 4.916036 4.815009 3.759566 2.861634 4.450464 6.266450 6.112371 4.883514 3.388507 1.108285 7.297907 7.219351 5.354053 4.718868 3.889448 2.197957 3.438595 6.316615 5.796532 6.511521 3.757409 6.661460 6.407015 5.531158 4.482320 5.649820 4.272161 0.000000 2.844342 6.804407 4.607296 7.495857 6.243212 6.046061 3.429069 3.919248 5.404856 5.780323 6.221349 2.164039 3.425138 4.934209 7.996689 8.484615 1.095554 2.171622 6.153788 7.386769 9.376835 9.808225 10.215277 7.265955 8.329935 8.278412 5.487479 2.481026 4.326152 4.671504 6.042828 4.787397 7.419324 8.323483 0.000000 5.020569 5.658278 4.138727 6.089257 3.839309 4.864004 3.541196 2.767905 2.708314 4.795391 2.172120 4.359546 3.039206 4.762932 7.254674 6.288603 4.537985 3.951357 1.090562 3.425598 8.427051 7.614475 8.593828 2.157230 3.893481 3.410812 5.281959 5.208620 3.114815 4.266731 5.213159 5.698218 7.371497 5.567246 5.468168 0.000000 6.650607 5.972700 5.591427 4.418178 2.722888 4.031991 5.236123 4.020087 2.726392 5.191168 2.168697 6.440245 4.376055 6.912691 5.163742 4.605156 6.661047 5.749938 3.425067 1.090689 5.974933 5.501775 6.132532 3.893393 2.160834 3.411467 4.401142 7.382531 3.845241 7.102009 7.158094 7.741915 5.411418 4.427509 7.717818 4.328965 0.000000 10.355363 5.503033 6.818521 3.394358 5.530169 4.657123 7.357462 7.338742 6.719808 5.585676 7.748532 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4.110095 3.646322 3.635754 4.141575 2.560371 3.352836 4.411473 4.385825 5.185744 4.740162 3.954489 4.518522 4.762730 6.493333 6.141003 6.900509 0.000000 4.946153 4.722600 2.658336 5.877504 5.196983 4.590846 2.180422 3.457727 4.747399 3.867764 5.922413 1.093646 3.910712 2.660297 6.250378 6.873101 2.158984 3.414892 6.045995 7.217338 7.555542 8.089525 8.396484 7.396810 8.377596 8.459346 4.203242 0.000000 2.907392 6.457526 4.692069 5.822833 3.859941 4.535264 3.451769 2.179091 2.697744 5.234365 2.762250 3.910321 1.093237 5.851274 6.570999 6.547037 3.438900 2.168006 2.816282 3.759538 7.879884 7.861636 8.461438 3.826863 4.558232 4.589437 4.184663 5.003902 0.000000 6.501091 3.768124 2.124097 5.767696 4.826523 4.559698 2.657393 3.779060 4.484249 3.310906 5.412977 2.847275 4.734470 1.100299 6.555132 6.291369 4.034155 4.833473 5.405102 6.663503 7.740335 7.515787 8.173938 6.631390 7.691185 7.680408 4.806574 2.619625 5.680494 0.000000 7.847929 2.385659 2.110396 4.891875 4.542375 4.061147 3.389251 4.448264 4.698872 2.531444 5.737944 4.014034 5.703226 1.100372 5.672500 5.205408 5.368228 6.074388 6.074130 6.739603 6.658923 6.259245 6.922544 7.284580 7.849590 8.092520 4.588839 3.753536 6.574620 1.802372 0.000000 7.135507 3.206969 2.156182 5.316571 5.141071 4.359510 3.030752 4.415890 5.150175 2.985189 6.379513 3.054127 5.440988 1.104441 5.773690 6.020794 4.412630 5.432516 6.684113 7.520611 6.865662 7.079796 7.461860 8.009259 8.718757 8.937357 4.457827 2.403597 6.463818 1.804353 1.784355 0.000000 7.797224 3.819998 4.367642 2.105963 3.897904 2.637172 4.673407 4.899791 4.800624 3.445519 6.124049 5.428821 5.783619 5.504115 1.092139 3.358648 6.236417 6.374153 7.327240 6.442305 2.192541 3.882519 3.440777 8.570454 7.825922 8.791742 2.247904 5.683157 6.271948 6.409744 5.746002 5.513289 0.000000 8.726687 3.026707 4.254129 2.089842 2.362373 2.583883 4.970482 4.732804 3.590080 3.085016 4.239149 6.349019 5.982715 5.248908 3.347767 1.090666 7.317581 7.142971 5.466026 4.108098 3.886272 2.211144 3.451070 6.362441 5.247234 6.274713 3.621045 6.817093 6.197869 5.923607 4.913558 5.958214 4.194606 0.000000 2.925075 6.864618 4.625739 7.372405 6.275913 5.990408 3.453890 3.948472 5.442560 5.789108 6.291434 2.175566 3.440689 4.959674 7.704061 8.451857 1.093524 2.181081 6.131350 7.603021 9.073954 9.730722 10.015561 7.317767 8.581855 8.460576 5.342950 2.490863 4.339930 4.623713 6.052277 4.880023 6.996077 8.355739 0.000000 4.682315 6.104453 4.430447 6.332873 4.002891 5.003761 3.667105 2.733673 2.762634 5.121206 2.189835 4.374507 2.754007 5.155173 7.446148 6.641678 4.390198 3.665787 1.095014 3.451198 8.702011 8.013508 8.957828 2.169940 3.923850 3.436356 5.207112 5.283278 2.718322 4.677043 5.616411 6.068973 7.430394 5.920803 5.300382 0.000000 7.152700 5.673223 5.457913 4.239118 2.555745 3.873969 5.252809 4.119093 2.709448 4.973925 2.174890 6.535349 4.677377 6.739419 5.339079 4.061444 6.893552 6.073554 3.441959 1.094411 6.157742 5.068533 6.043615 3.922363 2.179627 3.443882 4.360969 7.427330 4.258618 6.978944 6.827729 7.597974 5.770064 3.463789 7.970730 4.350768 0.000000 10.262613 5.172140 6.505347 3.385879 5.704434 4.644105 7.064370 7.252368 6.854390 5.322895 8.007942 7.887865 8.194301 7.462581 2.155614 3.890638 8.756003 8.876235 9.331617 7.988404 1.092142 3.442429 2.193972 10.451135 9.272031 10.428792 4.623006 8.045225 8.569658 8.470564 7.422289 7.437180 2.525697 4.977018 9.500157 9.589242 7.100162 0.000000 11.039243 4.585003 6.432347 3.382549 4.767799 4.625296 7.285427 7.156226 6.057179 5.090148 6.645305 8.585220 8.365760 7.268354 3.883766 2.155821 9.604084 9.487824 7.919349 6.210447 3.442684 1.092120 2.189630 8.683653 7.165762 8.355219 5.469588 8.922517 8.541332 8.096632 6.766371 7.782939 4.973485 2.550282 10.597577 8.448517 5.347082 4.365724 0.000000 11.684659 5.479138 7.328194 3.877567 6.033905 5.379662 8.115388 8.155137 7.346844 5.957760 8.220160 9.208823 9.264345 8.196754 3.423355 3.427971 10.193682 10.199264 9.578298 7.897443 2.182349 2.180918 1.093776 10.502185 8.999294 10.247815 5.836402 9.427138 9.520569 9.178478 7.848568 8.408258 4.357098 4.372577 11.072782 10.012882 6.932282 2.537025 2.535558 0.000000 6.233866 8.176877 6.806214 8.175341 5.782230 7.048424 6.143856 5.087765 4.704777 7.319067 3.448426 6.842254 4.881190 7.467874 9.371677 8.206445 6.689491 5.762435 2.172986 3.922625 10.506510 9.463845 10.552465 1.094645 3.442982 2.178898 7.354881 7.748069 4.380832 6.932551 7.762001 8.446253 9.493495 7.338936 7.500395 2.493450 5.016967 11.449581 9.689459 11.536562 0.000000 8.256723 7.877426 7.530306 6.704266 4.909307 6.313920 7.216470 5.959655 4.686800 7.233370 3.448229 8.401725 6.182560 8.651924 7.821635 6.321611 8.553429 7.534850 3.923835 2.172346 8.538161 7.162568 8.242900 3.441856 1.094830 2.180111 6.798556 9.355156 5.477833 8.666180 8.693369 9.618554 8.276833 5.567811 9.584831 5.018662 2.512898 9.481876 7.166117 9.012419 4.346977 0.000000 7.874741 8.910772 8.060606 8.330805 6.129013 7.564104 7.559925 6.322723 5.419310 8.169693 3.933919 8.522542 6.260610 8.945640 9.532350 8.087819 8.471378 7.411103 3.439588 3.438764 10.448379 9.125343 10.266303 2.179190 2.181888 1.095012 7.985720 9.483801 5.525729 8.646857 9.076677 9.965693 9.846122 7.207810 9.392306 4.338511 4.349368 11.414186 9.167052 11.125843 2.510190 2.511229 0.000000 0.2384879 0.1359845 0.1043665 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= 285 287 288 288 288 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 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= 18915 NPrTT= 96737 LenC2= 16122 LenP2D= 50294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.82D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 285 285 287 287 287 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1507.88533351228 -1507.37164992378 0.513683588499 -1508.10305486773 -0.731404943957 -1508.22899725722 -0.125942389487 -1508.25045749883 -0.021460241612 -1508.26816338255 -0.017705883714 -1508.26889896580 -0.000735583255 -1508.26902675216 -0.000127786357 -1508.26908110582 -0.000054353658 -1508.26908604365 -0.000004937829 -1508.26924968498 -0.000163641336 -1508.26925830129 -0.000008616305 -1508.26925211922 0.000006182069 -1508.26925972042 -0.000007601198 -1508.26925994148 -0.000000221058 -1508.26925995225 -0.000000010770 -1508.26925995249 -0.000000000246 -1508.26925995254 -0.000000000054 -1508.26925995255 -0.000000000005 -1508.26925995 19 1.502589771057e+03 -8.183731823388e+03 2.835446314652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 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. -3.09598335e+00 -2.01578145e-01 -6.05354917e-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 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039451593 -0.003311311 -0.028150584 -0.055033146 0.001069113 0.043723786 0.007109094 0.001008139 0.001638197 -0.003075588 -0.006767956 -0.009181950 -0.019351373 0.002587740 0.002592089 0.009336469 0.003910963 -0.006772484 -0.015636075 -0.005990689 0.004259781 -0.003059341 0.008229641 -0.000604114 0.012631169 -0.003188328 0.002143631 0.043134166 -0.002567523 -0.035141269 -0.006648294 -0.009616345 -0.003188409 -0.004367513 -0.004526208 0.006134290 0.003944086 0.006841886 -0.003493355 -0.004168208 0.000082461 0.007154799 0.008182912 -0.004917752 0.001642847 0.011064230 -0.000120632 0.009746042 0.004659094 -0.008997912 -0.000131880 -0.022235568 0.001560144 0.015417063 0.004234416 -0.006865636 0.002753614 -0.007377237 0.003759054 -0.004610123 -0.009166451 -0.004198615 -0.011703267 0.002570529 0.009456679 0.014323683 -0.012412992 0.002301045 -0.005207637 0.009579841 0.000643618 0.008436992 -0.004791713 0.008848831 -0.006987891 0.008417357 0.009912767 0.002383000 -0.003496384 0.006847818 0.007507370 -0.000292642 0.000551165 0.000293636 -0.000982221 -0.001967799 0.001409715 -0.000004676 0.000373172 -0.003914652 0.002056533 -0.000378671 -0.007088933 -0.000055190 -0.000408549 0.000153895 0.000933022 0.003960917 0.006145980 -0.004386190 -0.004443974 -0.011761342 -0.000531216 0.001037000 -0.000121141 0.000604494 -0.002740485 0.001342165 -0.002228373 -0.001570103 -0.001482716 0.003535383 0.000287544 0.002269032 0.002615958 -0.003128380 -0.002373537 0.002710794 -0.001022905 0.000355053 0.001555469 -0.000004237 0.001624515 -0.000275640 0.001975045 -0.001561362 0.001249418 0.001489269 0.000025472 0.055033146 0.010814013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1508.28533756966 -1508.28547519177 -0.000137622105 -1508.28546003975 0.000015152023 -1508.28547883558 -0.000018795834 -1508.28570774975 -0.000228914175 -1508.28571463119 -0.000006881437 -1508.28570873433 0.000005896863 -1508.28571622718 -0.000007492848 -1508.28571648244 -0.000000255260 -1508.28571648601 -0.000000003572 -1508.28571648607 -0.000000000060 -1508.28571648624 -0.000000000166 -1508.28571648624 -0.000000000005 -1508.28571649 13 1.501845440532e+03 -8.153335673300e+03 2.820620014422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.75419 0.56870 0.88140 0.94551 0.77990 0.07879 0.15487 0.19986 1.17440 0.81398 0.75431 0.56565 0.91866 0.90502 0.78190 0.18763 0.04846 0.22448 1.17439 0.81413 0.75905 0.55236 0.90550 0.86977 0.84248 0.03538 0.07574 0.16524 1.17438 0.81411 0.75822 0.56719 0.89366 0.89253 0.83267 -0.01656 0.16315 0.13451 1.17449 0.81408 0.77143 0.53274 0.95317 0.83820 0.78598 0.14197 0.04333 0.08187 1.17441 0.81412 0.75644 0.53489 0.91577 0.90597 0.78462 0.16741 -0.04070 0.21315 1.17441 0.81411 0.75630 0.53878 0.88819 0.93786 0.77914 0.00921 0.12886 0.19357 1.17445 0.81411 0.76091 0.54900 0.89633 0.93523 0.75738 0.06989 0.09165 0.17207 0.50574 0.21716 0.51203 0.22243 0.50758 0.18398 0.50899 0.23671 0.50347 0.20991 0.50874 0.24151 0.50948 0.21014 0.50082 0.17052 0.50782 0.21181 0.51472 0.22608 0.51321 0.23035 0.50634 0.21796 0.50641 0.21640 0.50797 0.20686 0.51329 0.23760 0.51362 0.24050 0.51303 0.23447 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 C C C C C H H H H H H H H H H H H H H H H H 0.014154 -0.207739 -0.207837 -0.070506 -0.087249 -0.295626 0.249201 0.215928 0.020343 0.178462 0.304865 -0.314789 -0.313510 -0.625185 -0.114179 -0.057831 -0.216831 -0.165314 -0.351561 -0.374492 -0.194032 -0.213864 -0.137251 -0.226066 -0.220433 -0.221026 0.277105 0.265538 0.308438 0.254300 0.286625 0.249742 0.280381 0.328662 0.280379 0.259195 0.256446 0.275696 0.277190 0.285177 0.249117 0.245877 0.252498 1.00000 -2.97152631e+00 -2.55339502e-01 -6.88961254e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5529 -0.6490 -1.7512 7.7803 -80.7877 -112.3076 -148.0456 -5.3023 22.3500 -1.8157 32.9259 1.4060 -34.3319 -5.3023 22.3500 -1.8157 -384.7773 71.4568 51.6601 8.5852 118.1269 -52.6082 -48.4645 -3.7576 36.4928 -17.6202 -5930.5137 -3648.8261 -1394.9106 43.1314 754.7993 279.3222 -172.5882 266.2828 -137.4842 -1722.3314 -1507.1025 -959.9326 119.4065 92.5378 88.4799 0 -1508.2857165 5.065E-9 5.833E-5 24.4796353,1.0453289,-25.5249642,-3.9421536,16.6167087,-1.3499269 C01 [X(C21H17Cl1N3O1)] -3.329973 0.060384 -0.509568 @ 0.000011439 -0.000004088 0.000004995 -0.000151167 -0.000045247 0.000151969 0.000039965 -0.000038007 0.000023204 -0.000097766 -0.000025893 -0.000151473 -0.000112406 -0.000113912 -0.000062823 0.000056548 0.000147421 0.000186580 -0.000046965 -0.000052712 0.000039410 -0.000043291 0.000161704 -0.000065116 0.000131242 -0.000167572 0.000065438 0.000151470 0.000086880 -0.000233857 0.000002413 0.000110110 -0.000000954 -0.000016480 0.000046042 -0.000006529 0.000057735 -0.000050133 0.000001802 0.000041700 -0.000023730 0.000052933 0.000034101 0.000029578 0.000031483 0.000078148 -0.000059556 0.000018188 0.000022578 0.000005375 -0.000019561 -0.000052055 0.000034932 0.000028100 0.000031377 0.000007206 0.000005446 -0.000023643 -0.000079419 -0.000009859 -0.000028085 0.000059827 0.000055217 -0.000042766 0.000019611 -0.000025486 0.000052242 -0.000040259 0.000007791 -0.000023643 -0.000039218 -0.000004551 0.000062784 0.000032107 0.000027447 -0.000064986 0.000002068 -0.000037771 0.000008168 -0.000047766 -0.000041134 0.000003645 -0.000008021 0.000001765 -0.000010543 0.000006094 -0.000006662 -0.000001238 -0.000002267 -0.000016028 -0.000013529 0.000009627 0.000009390 -0.000001518 -0.000001925 -0.000006703 0.000010993 -0.000020453 0.000003693 -0.000025241 0.000048117 0.000012668 -0.000003352 0.000004177 -0.000003810 -0.000008903 0.000004810 -0.000017786 0.000019008 0.000007543 0.000003421 -0.000007190 -0.000004397 -0.000010772 -0.000017951 -0.000002066 0.000010376 -0.000014339 0.000004111 -0.000008160 -0.000009325 0.000008675 -0.000007660 0.000001593 -0.000007618 -0.000005130 -0.000000768 -0.000001755 0.000000508 345.6971999999997 AuxInfo=1/0/N:14,26,23,24,25,21,22,19,20,17,12,15,16,13,11,18,8,7,9,6,10,1,5,3,4,2/E:(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2,26.1/rA:43ClO1NNN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s7;s5s8;s2s3s6;s9;s7;s8;s3;s4;s4;s12;s1s13s17;s11;s11;s15;s16;s21s22;s19;s20;s24s25;s6;s12;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000218638 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H17ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.6971999999997 1 1 AuxInfo=1/0/N:14,26,23,24,25,21,22,19,20,17,12,15,16,13,11,18,8,7,9,6,10,1,5,3,4,2/E:(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2,26.1/rA:43ClO1NNN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s7;s5s8;s2s3s6;s9;s7;s8;s3;s4;s4;s12;s1s13s17;s11;s11;s15;s16;s21s22;s19;s20;s24s25;s6;s12;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2206.inp" -scrdir="/scratch/" chk=000218638-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 000218638 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 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000245 0.000063 0.052665 0.014074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.940135e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2322.5845161692 302 704 302 94 94 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 0 345.6971999999997 AuxInfo=1/0/N:14,26,23,24,25,21,22,19,20,17,12,15,16,13,11,18,8,7,9,6,10,1,5,3,4,2/E:(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2,26.1/rA:43ClO1NNN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s7;s5s8;s2s3s6;s9;s7;s8;s3;s4;s4;s12;s1s13s17;s11;s11;s15;s16;s21s22;s19;s20;s24s25;s6;s12;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.227829 0.000000 6.070972 2.345553 0.000000 7.958064 2.721395 3.727796 0.000000 6.375376 3.325978 3.022794 2.399704 0.000000 6.602841 2.475346 2.472141 1.505628 1.451381 0.000000 4.633662 3.665295 1.439322 4.298663 3.093994 2.829319 0.000000 4.113508 4.359307 2.520832 4.286122 2.472464 2.812257 1.435809 0.000000 5.278943 4.124593 3.019187 3.633834 1.326365 2.385076 2.572689 1.495066 0.000000 6.988490 1.260385 1.388576 2.475984 2.453036 1.565794 2.496861 3.133267 3.058851 0.000000 5.571231 5.334564 4.316420 4.784819 2.407280 3.746331 3.818746 2.582538 1.485935 4.398913 0.000000 4.092153 4.708235 2.450942 5.479339 4.473201 4.075646 1.420264 2.465500 3.856789 3.650357 4.974979 0.000000 2.779237 5.753554 3.798893 5.447985 3.633835 4.042081 2.460345 1.423363 2.508490 4.510071 3.050865 2.817107 0.000000 6.866205 2.788944 1.490223 4.920409 4.383545 3.853635 2.525882 3.759392 4.330433 2.451095 5.457717 2.947735 4.897735 0.000000 8.412361 3.478984 4.501703 1.372617 3.611383 2.490110 5.005081 5.133936 4.730326 3.332909 5.951110 5.965025 6.157431 5.622923 0.000000 8.932590 2.997698 4.444610 1.371703 2.765343 2.471031 5.175328 5.057136 4.087053 3.129144 4.941779 6.471305 6.279740 5.483218 2.396685 0.000000 2.787270 6.015462 3.754070 6.422247 5.200349 5.000070 2.463008 2.854956 4.349185 4.879434 5.230096 1.405651 2.450894 4.307720 6.860587 7.455888 0.000000 1.807540 6.437990 4.263581 6.388772 4.842336 4.966137 2.826242 2.453443 3.804859 5.209379 4.415131 2.426637 1.402473 5.109134 6.925043 7.354106 1.411616 0.000000 5.250720 6.195120 4.837348 6.066586 3.667648 4.890641 4.186504 3.038924 2.534586 5.253650 1.423872 5.098269 3.143785 5.729191 7.231895 6.235800 5.160634 4.299545 0.000000 6.655107 5.963162 5.405122 4.940568 2.856722 4.284660 5.062018 3.834296 2.515940 5.180302 1.423525 6.280805 4.253407 6.596668 6.102604 4.831777 6.538917 5.647912 2.454954 0.000000 9.774019 4.335578 5.755707 2.403803 4.755758 3.781118 6.372691 6.496017 5.966847 4.495324 7.077850 7.332803 7.524011 6.756748 1.399426 2.798894 8.250304 8.316203 8.408991 7.036764 0.000000 10.235834 3.952225 5.711664 2.401448 4.138651 3.768704 6.511502 6.436224 5.462812 4.344149 6.238366 7.759761 7.628397 6.640116 2.792089 1.403093 8.762836 8.685574 7.554916 5.947739 2.441398 0.000000 10.622822 4.537833 6.279011 2.783792 4.971602 4.286211 7.031971 7.062847 6.279334 4.915685 7.205753 8.142820 8.182161 7.212032 2.429443 2.433141 9.120951 9.118869 8.555664 6.972549 1.416452 1.412291 0.000000 6.100093 7.421062 6.202566 7.205164 4.826320 6.152280 5.591500 4.433556 3.824556 6.560229 2.458030 6.453690 4.370057 7.020462 8.403572 7.211257 6.408060 5.449936 1.410366 2.828023 9.503474 8.448992 9.527866 0.000000 7.334900 7.230767 6.654058 6.287707 4.243483 5.682186 6.270818 5.008288 3.810509 6.502237 2.456710 7.418942 5.218888 7.744511 7.454093 6.042260 7.556125 6.558948 2.829045 1.407441 8.315086 7.053274 8.139329 2.450414 0.000000 7.092527 7.880124 6.996919 7.303651 5.060627 6.487262 6.495648 5.253563 4.324327 7.101633 2.838914 7.496591 5.270431 7.932037 8.504183 7.133272 7.503546 6.478172 2.448037 2.447339 9.466446 8.234335 9.348503 1.414085 1.416804 0.000000 5.941256 3.238277 2.718560 2.123094 2.160101 1.110848 2.649868 2.656764 2.691387 2.210571 4.110095 3.646321 3.635754 4.141574 2.560371 3.352836 4.411473 4.385825 5.185745 4.740162 3.954489 4.518522 4.762730 6.493333 6.141003 6.900509 0.000000 4.946153 4.722600 2.658337 5.877504 5.196984 4.590846 2.180422 3.457727 4.747399 3.867764 5.922413 1.093646 3.910712 2.660297 6.250379 6.873101 2.158983 3.414892 6.045995 7.217338 7.555541 8.089526 8.396485 7.396810 8.377596 8.459346 4.203243 0.000000 2.907392 6.457526 4.692068 5.822832 3.859940 4.535264 3.451768 2.179091 2.697743 5.234365 2.762249 3.910321 1.093237 5.851273 6.570999 6.547036 3.438900 2.168006 2.816281 3.759538 7.879884 7.861636 8.461438 3.826863 4.558233 4.589437 4.184663 5.003903 0.000000 6.501091 3.768123 2.124097 5.767696 4.826523 4.559698 2.657393 3.779059 4.484248 3.310906 5.412976 2.847276 4.734470 1.100299 6.555132 6.291369 4.034154 4.833472 5.405102 6.663502 7.740334 7.515787 8.173939 6.631389 7.691185 7.680408 4.806574 2.619625 5.680494 0.000000 7.847929 2.385658 2.110396 4.891875 4.542375 4.061147 3.389252 4.448264 4.698873 2.531444 5.737944 4.014034 5.703226 1.100373 5.672500 5.205407 5.368228 6.074389 6.074131 6.739603 6.658923 6.259244 6.922544 7.284580 7.849591 8.092521 4.588839 3.753536 6.574620 1.802372 0.000000 7.135508 3.206968 2.156182 5.316571 5.141071 4.359510 3.030752 4.415890 5.150174 2.985189 6.379513 3.054127 5.440987 1.104441 5.773690 6.020793 4.412630 5.432516 6.684113 7.520610 6.865661 7.079795 7.461860 8.009259 8.718757 8.937358 4.457827 2.403597 6.463817 1.804354 1.784355 0.000000 7.797224 3.819998 4.367642 2.105963 3.897903 2.637172 4.673407 4.899791 4.800623 3.445519 6.124049 5.428821 5.783619 5.504114 1.092139 3.358648 6.236417 6.374153 7.327241 6.442304 2.192540 3.882518 3.440777 8.570453 7.825922 8.791742 2.247904 5.683158 6.271948 6.409744 5.746003 5.513288 0.000000 8.726687 3.026708 4.254129 2.089842 2.362372 2.583882 4.970481 4.732804 3.590079 3.085016 4.239149 6.349018 5.982714 5.248908 3.347767 1.090665 7.317581 7.142970 5.466026 4.108098 3.886272 2.211144 3.451070 6.362440 5.247233 6.274713 3.621045 6.817093 6.197868 5.923607 4.913558 5.958213 4.194605 0.000000 2.925075 6.864617 4.625739 7.372404 6.275913 5.990408 3.453889 3.948472 5.442559 5.789108 6.291433 2.175566 3.440688 4.959674 7.704061 8.451857 1.093523 2.181081 6.131350 7.603021 9.073954 9.730722 10.015561 7.317767 8.581855 8.460576 5.342950 2.490863 4.339930 4.623713 6.052278 4.880023 6.996077 8.355738 0.000000 4.682315 6.104453 4.430447 6.332872 4.002891 5.003761 3.667105 2.733673 2.762634 5.121207 2.189835 4.374508 2.754007 5.155173 7.446148 6.641678 4.390198 3.665787 1.095013 3.451198 8.702011 8.013508 8.957828 2.169939 3.923850 3.436356 5.207112 5.283278 2.718322 4.677043 5.616411 6.068973 7.430394 5.920803 5.300382 0.000000 7.152699 5.673223 5.457912 4.239117 2.555745 3.873968 5.252809 4.119092 2.709448 4.973925 2.174890 6.535349 4.677376 6.739419 5.339078 4.061443 6.893551 6.073554 3.441959 1.094411 6.157741 5.068533 6.043615 3.922363 2.179627 3.443882 4.360968 7.427330 4.258617 6.978944 6.827729 7.597973 5.770063 3.463789 7.970729 4.350767 0.000000 10.262613 5.172140 6.505347 3.385879 5.704434 4.644105 7.064370 7.252368 6.854390 5.322895 8.007942 7.887864 8.194301 7.462581 2.155614 3.890638 8.756003 8.876235 9.331617 7.988403 1.092142 3.442429 2.193972 10.451134 9.272031 10.428792 4.623007 8.045226 8.569658 8.470564 7.422289 7.437179 2.525697 4.977018 9.500157 9.589242 7.100161 0.000000 11.039243 4.585003 6.432347 3.382550 4.767799 4.625296 7.285427 7.156226 6.057179 5.090148 6.645305 8.585220 8.365760 7.268353 3.883766 2.155822 9.604084 9.487824 7.919349 6.210447 3.442685 1.092120 2.189630 8.683652 7.165761 8.355218 5.469588 8.922517 8.541331 8.096632 6.766370 7.782939 4.973485 2.550282 10.597577 8.448517 5.347082 4.365724 0.000000 11.684659 5.479139 7.328195 3.877567 6.033905 5.379663 8.115389 8.155138 7.346844 5.957760 8.220160 9.208823 9.264345 8.196754 3.423355 3.427972 10.193683 10.199264 9.578299 7.897443 2.182349 2.180919 1.093777 10.502186 8.999294 10.247816 5.836402 9.427138 9.520569 9.178478 7.848568 8.408258 4.357098 4.372578 11.072782 10.012882 6.932282 2.537025 2.535559 0.000000 6.233866 8.176877 6.806214 8.175341 5.782230 7.048424 6.143856 5.087765 4.704778 7.319068 3.448426 6.842255 4.881190 7.467874 9.371677 8.206445 6.689492 5.762435 2.172986 3.922625 10.506510 9.463845 10.552465 1.094645 3.442982 2.178898 7.354881 7.748070 4.380832 6.932551 7.762001 8.446253 9.493495 7.338936 7.500395 2.493450 5.016966 11.449581 9.689459 11.536563 0.000000 8.256722 7.877426 7.530306 6.704266 4.909307 6.313920 7.216470 5.959655 4.686801 7.233370 3.448230 8.401725 6.182559 8.651923 7.821635 6.321611 8.553428 7.534849 3.923835 2.172347 8.538161 7.162568 8.242900 3.441856 1.094829 2.180110 6.798556 9.355156 5.477832 8.666180 8.693369 9.618554 8.276832 5.567811 9.584831 5.018662 2.512898 9.481876 7.166117 9.012420 4.346977 0.000000 7.874741 8.910772 8.060606 8.330805 6.129013 7.564104 7.559924 6.322723 5.419311 8.169693 3.933920 8.522542 6.260611 8.945639 9.532350 8.087819 8.471379 7.411103 3.439588 3.438765 10.448379 9.125343 10.266303 2.179190 2.181889 1.095012 7.985720 9.483801 5.525729 8.646857 9.076678 9.965693 9.846122 7.207809 9.392306 4.338511 4.349368 11.414186 9.167052 11.125844 2.510190 2.511229 0.000000 C21H17ClN3O(1+) 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 0 345.6971999999997 AuxInfo=1/0/N:14,26,23,24,25,21,22,19,20,17,12,15,16,13,11,18,8,7,9,6,10,1,5,3,4,2/E:(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2,26.1/rA:43ClO1NNN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s7;s5s8;s2s3s6;s9;s7;s8;s3;s4;s4;s12;s1s13s17;s11;s11;s15;s16;s21s22;s19;s20;s24s25;s6;s12;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2384879 0.1359845 0.1043665 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= 18915 NPrTT= 96737 LenC2= 16122 LenP2D= 50294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.82D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 285 285 285 285 285 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1507.91646991973 -1507.33928526239 0.577184657336 -1508.12243762408 -0.783152361681 -1508.23248194991 -0.110044325836 -1508.26727453890 -0.034792588988 -1508.28417613446 -0.016901595560 -1508.28515023387 -0.000974099413 -1508.28522268993 -0.000072456053 -1508.28526574637 -0.000043056441 -1508.28526877859 -0.000003032227 -1508.28570845086 -0.000439672262 -1508.28571757689 -0.000009126029 -1508.28570987222 0.000007704664 -1508.28571900036 -0.000009128141 -1508.28571928770 -0.000000287337 -1508.28571930128 -0.000000013586 -1508.28571930178 -0.000000000492 -1508.28571930181 -0.000000000030 -1508.28571930185 -0.000000000049 -1508.28571930 19 1.501845448469e+03 -8.153335912007e+03 2.820620228067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 939524096 MDV= 939335875 LenX= 939335875 LenY= 939244230 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= 939523360 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= 750000000 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= 1.96D-14 1.00D-09 XBig12= 8.63D+02 1.22D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 2.96D+02 3.02D+00. 129 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.06D+00 1.50D-01. 129 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 8.48D-04 2.28D-03. 111 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.71D-07 2.51D-05. 18 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.72D-11 2.96D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 4.58D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 648 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.370 -0.168 288.120 -1.288 0.791 171.328 685.411 -9.773 543.156 -19.707 3.319 320.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7959.500S 2017-11-29T00:03:09.000+01:00 -100.80373 -18.87627 -14.24809 -14.18120 -14.13309 -10.13997 -10.13119 -10.12163 -10.11351 -10.08875 -10.08806 -10.08558 -10.08032 -10.07979 -10.07676 -10.05745 -10.04173 -10.03974 -10.03967 -10.03924 -10.02636 -10.01262 -10.00935 -10.00755 -10.00519 -10.00504 -9.28260 -7.10871 -7.09457 -7.09393 -1.10391 -1.08043 -1.01246 -0.98782 -0.92564 -0.91381 -0.88350 -0.87633 -0.87387 -0.83764 -0.81808 -0.79472 -0.78391 -0.77674 -0.76899 -0.75940 -0.73016 -0.71480 -0.68366 -0.67986 -0.65280 -0.65068 -0.63300 -0.62626 -0.62047 -0.59945 -0.59350 -0.57860 -0.57224 -0.56463 -0.56350 -0.55331 -0.54741 -0.53610 -0.52747 -0.52124 -0.51222 -0.51120 -0.49920 -0.48957 -0.48924 -0.48788 -0.48194 -0.47544 -0.47194 -0.46732 -0.46040 -0.45824 -0.44787 -0.44151 -0.42856 -0.41493 -0.40845 -0.40738 -0.40481 -0.40043 -0.36916 -0.36547 -0.36077 -0.35144 -0.34640 -0.32853 -0.32435 -0.31892 -0.24488 -0.21318 -0.20779 -0.18018 -0.16622 -0.14952 -0.13615 -0.11481 -0.10340 -0.08792 -0.07973 -0.04368 -0.04029 -0.03590 -0.02798 -0.01477 -0.01058 -0.00704 -0.00341 0.00367 0.00561 0.01016 0.01608 0.02557 0.03103 0.03464 0.03733 0.04455 0.04681 0.05299 0.05587 0.05943 0.05976 0.06525 0.07476 0.07956 0.08615 0.09524 0.10052 0.10278 0.10741 0.11268 0.12158 0.12533 0.12750 0.13459 0.14430 0.14520 0.15133 0.15831 0.16325 0.16961 0.17567 0.17911 0.18093 0.18885 0.19074 0.19242 0.19627 0.20015 0.20649 0.21149 0.21571 0.22332 0.22540 0.22972 0.23644 0.24012 0.24284 0.24725 0.25216 0.25740 0.26501 0.26607 0.26936 0.27362 0.27618 0.28087 0.28245 0.28432 0.29158 0.29511 0.30300 0.30796 0.30937 0.31373 0.32465 0.32758 0.33315 0.34081 0.34364 0.35136 0.36180 0.36941 0.37631 0.38438 0.38925 0.39791 0.40301 0.41268 0.42983 0.43063 0.43495 0.44057 0.44980 0.45478 0.46064 0.48514 0.48937 0.49112 0.49494 0.49935 0.51329 0.52644 0.53148 0.54017 0.55447 0.56279 0.56734 0.57884 0.59500 0.60213 0.61583 0.62727 0.62952 0.64853 0.68253 0.69009 0.70534 0.71993 0.72399 0.73377 0.73650 0.76238 0.76848 0.77605 0.79311 0.80254 0.80831 0.81198 0.82715 0.83831 0.84556 0.85170 0.86746 0.87184 0.87773 0.88826 0.90657 0.91166 0.94548 0.95225 0.96734 0.97684 0.98426 1.01211 1.01737 1.02031 1.02359 1.04143 1.04971 1.06411 1.09205 1.11854 1.12339 1.15385 1.16823 1.17967 1.20360 1.22960 1.23906 1.26787 1.33629 1.35398 1.39650 1.40391 1.49450 1.58100 5.77780 5.81036 5.81200 8.72735 22.14111 22.19438 22.30246 22.31181 22.33439 22.38973 22.40786 22.42655 22.44529 22.45625 22.45857 22.47710 22.47849 22.52228 22.55495 22.56432 22.57701 22.58345 22.59795 22.65924 22.67656 31.30452 31.40509 31.46376 41.42790 217.63254 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 C C C C C H H H H H H H H H H H H H H H H H 0.014214 -0.207822 -0.208039 -0.070821 -0.087386 -0.295352 0.249225 0.215722 0.020541 0.178623 0.304876 -0.314822 -0.313291 -0.625161 -0.114043 -0.057523 -0.216826 -0.165460 -0.351664 -0.374528 -0.194129 -0.213943 -0.137236 -0.225961 -0.220470 -0.221015 0.277063 0.265545 0.308439 0.254308 0.286617 0.249742 0.280398 0.328603 0.280380 0.259285 0.256407 0.275686 0.277187 0.285189 0.249072 0.245876 0.252494 1.00000 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 Cl O N N N C C C C C C C C C C C C C C C C C C C C C 0.014214 -0.207822 -0.208039 -0.070821 -0.087386 -0.018290 0.249225 0.215722 0.020541 0.178623 0.304876 -0.049277 -0.004852 0.165506 0.166355 0.271080 0.063554 -0.165460 -0.092379 -0.118121 0.081557 0.063243 0.147954 0.023111 0.025405 0.031479 1.00000 -3.26554559e+00 -3.81402345e-01 -7.38669882e-01 3.57370197e+02 -1.68437168e-01 2.88120251e+02 -1.28772196e+00 7.91027593e-01 1.71327545e+02 -0.0010 0.0016 0.0017 0.6836 4.8624 6.4210 22.3141 30.5814 53.5671 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 22.1069 30.5588 53.5616 55.2956 62.0442 73.2293 78.9867 100.2847 125.8690 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