Gaussian 09 GINC-KIMIK2078 CBGUSER 000269047 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.22899999999976 0 1 AuxInfo=1/0/N:21,22,12,15,23,16,24,13,20,10,25,26,18,11,7,9,6,8,19,17,14,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s6;s5s10;s7;s8;s1s4s9;s9;s11s13;s2;;s3s17;s17s18;s12;s15s21;s18;s19s23;s5s18;s2s3;s10;s12;s13;s15;s16;s20;s21;s22;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20435.inp" -scrdir="/scratch/" chk=000269047.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 000269047 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 15 15 16 17 17 18 18 18 19 20 21 21 22 23 23 24 25 26 26 8 14 17 26 19 26 14 11 25 7 8 10 9 12 13 14 15 11 27 16 21 28 16 29 22 30 31 19 20 20 23 25 24 32 22 33 34 24 35 36 37 38 39 1.3761 1.4234 1.39 1.4646 1.3857 1.4682 1.2022 1.4281 1.2966 1.4624 1.4091 1.4065 1.4112 1.4091 1.4085 1.4673 1.4093 1.4016 1.0935 1.4175 1.3915 1.0906 1.3855 1.0906 1.3899 1.0945 1.0903 1.4279 1.3745 1.4219 1.4002 1.481 1.3777 1.0913 1.405 1.0916 1.0892 1.4121 1.0907 1.0863 1.1042 1.098 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 17 19 11 7 7 8 6 6 9 1 1 6 7 7 14 6 6 11 5 5 10 7 7 21 8 8 16 1 1 4 9 9 22 11 11 13 2 2 19 20 20 23 3 3 17 17 17 18 12 12 22 15 15 21 18 18 24 19 19 23 5 5 18 2 2 2 3 3 38 1 2 3 5 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 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 26 26 26 14 26 26 25 8 10 10 9 12 12 6 13 13 14 15 15 11 27 27 10 16 16 21 28 28 16 29 29 4 9 9 22 30 30 13 31 31 19 20 20 23 25 25 17 24 24 18 32 32 22 33 33 21 34 34 24 35 35 23 36 36 18 37 37 3 38 39 38 39 39 121.048 106.0417 106.0395 121.9392 118.76 123.538 117.7013 118.4445 122.6546 118.9009 122.8116 114.5472 122.6411 121.4725 120.3402 118.1873 120.4232 120.0798 119.497 116.2827 123.0895 120.4766 120.3013 119.7261 119.9725 118.6467 119.2955 122.0577 112.6138 117.4623 129.9238 120.0531 119.1072 120.8398 120.0997 119.9494 119.9424 109.8444 127.8738 122.2818 121.3773 120.2444 118.3782 110.0022 128.0279 121.9699 116.1159 122.7619 121.1218 120.6269 119.8488 119.5243 119.7777 120.2942 119.9281 122.1225 120.0124 117.8648 116.1326 122.2319 121.6355 119.7975 125.5843 114.6148 108.0721 107.9741 107.9691 107.7839 107.7886 116.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 14 14 8 8 26 26 17 17 17 26 26 19 19 19 25 25 11 11 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 9 9 1 1 6 6 7 7 15 15 7 7 14 14 6 6 27 27 5 5 10 10 7 7 28 28 8 8 29 29 9 9 30 30 2 2 20 20 2 2 19 19 23 23 25 25 20 20 25 25 20 20 23 23 3 3 17 17 12 12 33 33 18 18 35 35 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 8 8 14 14 17 17 26 26 26 19 19 26 26 26 11 11 25 25 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 21 21 21 21 16 16 16 16 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 25 25 25 25 24 24 24 24 22 22 22 22 24 24 24 24 6 13 4 9 19 20 3 38 39 17 24 2 38 39 10 16 18 37 9 12 9 12 1 13 1 13 11 27 11 27 14 15 14 15 21 28 21 28 16 29 16 29 1 4 1 4 22 30 22 30 5 16 5 16 13 31 13 31 22 33 22 33 11 31 11 31 21 34 21 34 3 24 3 24 18 32 18 32 17 32 17 32 24 35 24 35 5 37 5 37 23 36 23 36 15 34 15 34 19 36 19 36 0.181 -179.7407 -179.8802 0.0774 0.0043 -179.9869 0.0192 116.3545 -116.319 0.0387 -179.9917 -0.0357 -116.4946 116.4198 141.8284 -42.6288 179.3055 -1.4033 0.3102 -179.6723 179.9953 0.0128 -0.378 179.5375 179.9185 -0.166 179.52 -0.4611 -0.7918 179.227 -0.0634 179.993 179.9197 -0.0238 179.9991 0.1218 0.0167 -179.8606 -179.3985 0.7037 0.6797 -179.2181 -0.1304 179.8186 179.8143 -0.2367 -0.0009 179.9841 -179.9463 0.0387 176.9034 1.2361 -3.1154 -178.7827 -176.0699 2.8671 -0.7073 178.2296 0.0152 -179.96 179.8921 -0.083 -0.2354 -179.1724 179.6594 0.7224 0.0328 179.9911 -179.9519 0.0064 -0.0281 -179.9998 179.9638 -0.008 179.9341 -0.2779 -0.0562 179.7319 0.0398 -179.752 -179.8182 0.3901 0.0409 179.8616 179.9015 -0.2778 -10.3575 170.2765 169.7803 -9.5857 -179.8801 0.1153 0.0862 -179.9184 -0.0402 -179.9986 179.935 -0.0234 -0.1023 179.9023 -179.9268 0.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 234 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 39 39 39 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= 16653 NPrTT= 87321 LenC2= 12582 LenP2D= 39664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.76D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00723 0.00931 0.01022 0.01368 0.01593 0.01665 0.01731 0.01744 0.01802 0.01810 0.01821 0.01891 0.01913 0.01945 0.01970 0.01996 0.02014 0.02023 0.02038 0.02048 0.02048 0.02055 0.02071 0.02091 0.02112 0.02118 0.02125 0.02147 0.02158 0.02162 0.02192 0.02241 0.03114 0.05053 0.07361 0.10025 0.11528 0.11805 0.14921 0.15224 0.15998 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16021 0.16061 0.20081 0.21820 0.22003 0.22456 0.22516 0.22621 0.23089 0.23516 0.24118 0.24578 0.24641 0.24749 0.24779 0.24998 0.25000 0.25020 0.25055 0.27124 0.28503 0.31844 0.33256 0.33907 0.33915 0.34284 0.34320 0.34431 0.34629 0.34660 0.34735 0.34739 0.34749 0.34784 0.34908 0.35238 0.35294 0.35690 0.35920 0.37656 0.38715 0.39450 0.39716 0.40524 0.41263 0.41266 0.41559 0.42769 0.43456 0.43782 0.43995 0.44684 0.44872 0.45118 0.45238 0.46106 0.47046 0.47369 0.47754 0.48189 0.48934 0.49912 0.68692 0.98830 RFO step: Lambda=-3.27912967D-07. 1 2 3 0.00186612 0.00000470 0.00000000 0.00000151 0.00000029 0.00000029 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 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 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 2.66033 2.70674 2.67847 2.80543 2.66465 2.81950 2.35501 2.68135 2.48142 2.78168 2.68972 2.67840 2.70503 2.68795 2.66534 2.79886 2.68358 2.67307 2.06630 2.70525 2.65661 2.06712 2.65044 2.06676 2.65368 2.06842 2.06988 2.67847 2.62371 2.70854 2.68956 2.77374 2.64121 2.06390 2.68278 2.07011 2.06862 2.67977 2.07144 2.06423 2.09942 2.08467 2.08478 2.12852 1.84822 1.84476 2.12355 2.06563 2.16880 2.04870 2.07489 2.14785 2.06044 2.13582 2.01913 2.12811 2.12972 2.10659 2.04688 2.12758 2.11377 2.04182 2.04256 2.16438 2.07516 2.11043 2.09367 2.07909 2.08748 2.06984 2.12581 2.04565 2.03178 2.20576 2.09936 2.06138 2.12245 2.09864 2.09617 2.08774 1.92198 2.22681 2.13439 2.10234 2.10202 2.07882 1.93133 2.22386 2.12800 2.04010 2.15355 2.08954 2.10465 2.08704 2.09150 2.08490 2.10013 2.09815 2.12671 2.07839 2.07808 2.03483 2.11876 2.12959 2.13117 2.13587 2.01582 1.87849 1.90628 1.90623 1.89818 1.89802 1.97427 -0.00192 -3.12700 -3.13994 0.00180 -0.00147 3.13915 0.00265 2.06063 -2.05510 0.00201 -3.13875 -0.00286 -2.06606 2.06020 2.64121 -0.55096 3.08235 -0.08800 -0.00058 3.14063 3.12962 -0.01235 0.00124 3.12530 -3.12975 -0.00569 3.12757 -0.00731 -0.02531 3.12299 0.00060 -3.14069 -3.14063 0.00127 3.14009 -0.00188 -0.00188 3.13933 -3.13819 0.01457 0.01983 -3.11059 -0.00117 3.14059 3.14012 -0.00130 0.00005 3.14139 -3.14125 0.00009 3.13495 0.04124 -0.01309 -3.10680 -3.11641 -0.01318 -0.02627 3.07696 0.00118 -3.14103 -3.14003 0.00095 -0.00344 -3.10685 3.12662 0.02320 -0.00079 3.14118 3.14107 -0.00015 -0.00036 3.14045 -3.14103 -0.00022 -3.13934 0.00256 0.00117 -3.14012 -0.00086 3.14045 3.13963 -0.00225 -0.00040 3.14006 -3.14090 -0.00045 -0.01983 -3.13452 3.12067 0.00599 3.13964 -0.00091 -0.00103 -3.14158 0.00019 3.14140 -3.14079 0.00042 0.00133 -3.14132 -3.13913 0.00142 -0.00008 0.00014 -0.00006 0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00011 0.00000 0.00006 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00001 0.00003 -0.00008 0.00002 -0.00003 0.00000 0.00004 0.00000 0.00001 0.00006 0.00001 0.00002 0.00004 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00014 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00007 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00005 -0.00004 0.00003 0.00000 0.00000 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-0.00016 -0.00003 0.00006 -0.00005 0.00004 0.00018 0.00053 -0.00021 0.00014 -0.00032 -0.00075 0.00014 -0.00030 -0.00031 0.00011 -0.00007 0.00035 0.00022 0.00051 -0.00002 0.00027 0.00075 -0.00180 0.00099 -0.00156 0.00017 0.00035 -0.00024 -0.00007 0.00002 -0.00007 0.00006 -0.00003 0.00006 -0.00012 -0.00023 -0.00041 -0.00021 0.00027 -0.00022 -0.00003 -0.00016 0.00008 -0.00010 0.00022 -0.00019 0.00006 0.00008 0.00007 0.00001 0.00002 0.00007 0.00016 -0.00003 -0.00003 -0.00004 -0.00018 0.00004 0.00000 0.00004 0.00001 0.00002 0.00003 0.00004 0.00020 -0.00003 0.00004 -0.00024 0.00021 -0.00008 0.00001 0.00007 0.00001 0.00002 0.00020 0.00002 0.00004 0.00008 0.00002 0.00005 0.00016 0.00013 0.00009 -0.00028 -0.00004 0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00006 0.00004 -0.00010 -0.00011 0.00015 -0.00004 -0.00011 -0.00006 0.00021 0.00000 -0.00004 0.00004 0.00001 -0.00007 0.00006 0.00010 -0.00022 0.00012 -0.00001 0.00014 -0.00013 -0.00008 0.00012 -0.00003 -0.00003 0.00003 0.00000 0.00003 -0.00017 0.00015 -0.00006 0.00020 -0.00013 0.00004 -0.00007 0.00003 -0.00003 0.00006 -0.00003 0.00001 -0.00005 0.00004 -0.00004 0.00025 -0.00021 0.00011 0.00017 -0.00028 0.00009 0.00022 -0.00024 -0.00013 0.00013 0.00012 0.00007 0.00008 -0.00027 0.00004 -0.00018 0.00041 0.00003 -0.00050 -0.00017 0.00067 0.00075 0.00058 0.00030 -0.00007 -0.00059 -0.00071 -0.00048 0.00266 0.00333 -0.00159 0.00163 0.00014 0.00007 0.00007 -0.00001 -0.00012 0.00011 -0.00005 0.00018 0.00022 0.00022 0.00015 0.00014 -0.00008 -0.00009 -0.00001 -0.00002 0.00008 0.00008 0.00000 0.00001 0.00007 0.00002 -0.00014 -0.00020 0.00000 -0.00042 0.00000 -0.00042 0.00001 -0.00001 0.00001 -0.00002 0.00015 -0.00048 0.00015 -0.00048 -0.00017 0.00003 0.00050 0.00071 0.00001 -0.00001 0.00001 -0.00001 -0.00021 -0.00041 -0.00015 -0.00036 0.00000 0.00002 0.00002 0.00004 0.00013 0.00047 -0.00018 0.00016 -0.00036 -0.00075 0.00000 -0.00038 -0.00025 0.00013 -0.00014 0.00024 0.00034 0.00040 0.00024 0.00029 -0.00002 -0.00304 0.00009 -0.00293 0.00033 0.00035 -0.00007 -0.00005 -0.00001 -0.00003 0.00000 -0.00002 -0.00018 -0.00019 -0.00023 -0.00025 2.66011 2.70701 2.67826 2.80540 2.66449 2.81958 2.35491 2.68156 2.48123 2.78173 2.68980 2.67847 2.70503 2.68798 2.66541 2.79902 2.68355 2.67305 2.06627 2.70508 2.65665 2.06712 2.65049 2.06677 2.65370 2.06845 2.06991 2.67867 2.62368 2.70858 2.68932 2.77395 2.64113 2.06391 2.68286 2.07012 2.06864 2.67997 2.07146 2.06428 2.09950 2.08470 2.08483 2.12868 1.84835 1.84485 2.12328 2.06559 2.16884 2.04870 2.07492 2.14783 2.06043 2.13583 2.01914 2.12810 2.12978 2.10662 2.04678 2.12747 2.11392 2.04178 2.04245 2.16432 2.07537 2.11044 2.09362 2.07913 2.08749 2.06977 2.12587 2.04575 2.03156 2.20588 2.09935 2.06153 2.12231 2.09856 2.09628 2.08771 1.92195 2.22684 2.13439 2.10236 2.10185 2.07897 1.93126 2.22405 2.12787 2.04014 2.15348 2.08957 2.10462 2.08709 2.09147 2.08491 2.10009 2.09819 2.12667 2.07865 2.07787 2.03494 2.11893 2.12932 2.13125 2.13609 2.01558 1.87836 1.90641 1.90635 1.89825 1.89811 1.97400 -0.00188 -3.12718 -3.13953 0.00183 -0.00196 3.13898 0.00332 2.06138 -2.05453 0.00230 -3.13881 -0.00345 -2.06677 2.05972 2.64387 -0.54762 3.08076 -0.08637 -0.00044 3.14069 3.12968 -0.01236 0.00112 3.12540 -3.12981 -0.00552 3.12779 -0.00709 -0.02516 3.12314 0.00052 -3.14077 -3.14064 0.00125 3.14017 -0.00180 -0.00187 3.13934 -3.13812 0.01458 0.01969 -3.11079 -0.00117 3.14016 3.14013 -0.00172 0.00006 3.14138 -3.14124 0.00007 3.13510 0.04076 -0.01294 -3.10728 -3.11658 -0.01315 -0.02577 3.07767 0.00118 -3.14103 -3.14003 0.00094 -0.00364 -3.10727 3.12647 0.02285 -0.00079 3.14120 3.14109 -0.00010 -0.00023 3.14092 -3.14121 -0.00007 -3.13970 0.00181 0.00117 -3.14051 -0.00110 3.14057 3.13950 -0.00201 -0.00006 3.14045 -3.14067 -0.00016 -0.01985 -3.13756 3.12076 0.00305 3.13997 -0.00057 -0.00110 3.14155 0.00018 3.14137 -3.14079 0.00041 0.00115 -3.14151 -3.13936 0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000026 0.007714 0.001865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.824122e-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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 15 15 16 17 17 18 18 18 19 20 21 21 22 23 23 24 25 26 26 8 14 17 26 19 26 14 11 25 7 8 10 9 12 13 14 15 11 27 16 21 28 16 29 22 30 31 19 20 20 23 25 24 32 22 33 34 24 35 36 37 38 39 1.4078 1.4323 1.4174 1.4846 1.4101 1.492 1.2462 1.4189 1.3131 1.472 1.4233 1.4173 1.4314 1.4224 1.4104 1.4811 1.4201 1.4145 1.0934 1.4316 1.4058 1.0939 1.4026 1.0937 1.4043 1.0946 1.0953 1.4174 1.3884 1.4333 1.4233 1.4678 1.3977 1.0922 1.4197 1.0955 1.0947 1.4181 1.0962 1.0923 1.111 1.1032 1.1032 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 8 17 19 11 7 7 8 6 6 9 1 1 6 7 7 14 6 6 11 5 5 10 7 7 21 8 8 16 1 1 4 9 9 22 11 11 13 2 2 19 20 20 23 3 3 17 17 17 18 12 12 22 15 15 21 18 18 24 19 19 23 5 5 18 2 2 2 3 3 38 1 2 3 5 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 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 26 26 26 14 26 26 25 8 10 10 9 12 12 6 13 13 14 15 15 11 27 27 10 16 16 21 28 28 16 29 29 4 9 9 22 30 30 13 31 31 19 20 20 23 25 25 17 24 24 18 32 32 22 33 33 21 34 34 24 35 35 23 36 36 18 37 37 3 38 39 38 39 39 121.9555 105.8955 105.6968 121.6707 118.352 124.263 117.3819 118.8824 123.063 118.0546 122.3737 115.6876 121.9317 122.024 120.6985 117.2775 121.9015 121.1101 116.9874 117.0301 124.0101 118.898 120.9189 119.9582 119.1229 119.6035 118.5933 121.7999 117.2069 116.4123 126.3809 120.2843 118.1085 121.6072 120.2435 120.1015 119.6188 110.1213 127.587 122.2917 120.4551 120.437 119.1079 110.6569 127.4176 121.9255 116.8889 123.3894 119.7217 120.5874 119.5784 119.8342 119.4562 120.3288 120.215 121.8516 119.0832 119.0651 116.5871 121.3962 122.0167 122.1069 122.3765 115.4979 107.6293 109.2221 109.2187 108.7576 108.7488 113.1171 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 14 14 8 8 26 26 17 17 17 26 26 19 19 19 25 25 11 11 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 9 9 1 1 6 6 7 7 15 15 7 7 14 14 6 6 27 27 5 5 10 10 7 7 28 28 8 8 29 29 9 9 30 30 2 2 20 20 2 2 19 19 23 23 25 25 20 20 25 25 20 20 23 23 3 3 17 17 12 12 33 33 18 18 35 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 8 8 14 14 17 17 26 26 26 19 19 26 26 26 11 11 25 25 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 21 21 21 21 16 16 16 16 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 25 25 25 25 24 24 24 24 22 22 22 22 24 24 24 6 13 4 9 19 20 3 38 39 17 24 2 38 39 10 16 18 37 9 12 9 12 1 13 1 13 11 27 11 27 14 15 14 15 21 28 21 28 16 29 16 29 1 4 1 4 22 30 22 30 5 16 5 16 13 31 13 31 22 33 22 33 11 31 11 31 21 34 21 34 3 24 3 24 18 32 18 32 17 32 17 32 24 35 24 35 5 37 5 37 23 36 23 36 15 34 15 34 19 36 19 -0.11 -179.1639 -179.9054 0.1033 -0.084 179.8598 0.152 118.0653 -117.7488 0.1149 -179.837 -0.1636 -118.3767 118.0406 151.3302 -31.5674 176.6059 -5.0418 -0.0335 179.9447 179.3139 -0.7079 0.0709 179.0664 -179.3217 -0.3262 179.1966 -0.4188 -1.4501 178.9344 0.0343 -179.9481 -179.945 0.0726 179.9142 -0.1079 -0.1075 179.8705 -179.8052 0.8346 1.1363 -178.2239 -0.0671 179.9424 179.9158 -0.0747 0.0029 179.9882 -179.9803 0.005 179.6194 2.3628 -0.7501 -178.0067 -178.5572 -0.7552 -1.5054 176.2965 0.0674 -179.9677 -179.9108 0.0542 -0.197 -178.0096 179.142 1.3294 -0.0453 179.9763 179.9699 -0.0084 -0.0205 179.9345 -179.9678 -0.0128 -179.8707 0.1467 0.067 -179.9157 -0.049 179.9343 179.8877 -0.129 -0.0229 179.9119 -179.9605 -0.0257 -1.1363 -179.5946 178.8013 0.343 179.8879 -0.0524 -0.0591 180.0006 0.0108 179.9892 -179.9541 0.0243 0.076 -179.9841 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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 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 0 330.22899999999976 AuxInfo=1/0/N:21,22,12,15,23,16,24,13,20,10,25,26,18,11,7,9,6,8,19,17,14,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s6;s5s10;s7;s8;s1s4s9;s9;s11s13;s2;;s3s17;s17s18;s12;s15s21;s18;s19s23;s5s18;s2s3;s10;s12;s13;s15;s16;s20;s21;s22;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.710813 0.000000 11.906031 2.373731 0.000000 2.188028 12.638742 13.939831 0.000000 5.571126 5.253896 6.347262 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13235 0.85924 0.95199 0.89744 1.00482 1.20653 1.23475 0.12372 0.37190 0.45290 1.13235 0.85930 0.95134 0.89831 0.99196 1.25403 1.18552 0.17874 0.41207 0.38386 1.13235 0.85930 0.95180 0.89744 1.11646 1.21629 1.09812 0.32678 0.36941 0.27225 1.13245 0.85919 0.97506 0.83587 1.13049 1.25685 1.02299 0.23169 0.37079 0.35148 1.15968 0.83034 0.87653 0.76728 0.93594 1.00748 0.99896 -0.03962 0.28577 0.26362 1.17422 0.81377 0.74809 0.41887 0.93368 0.90422 0.81699 -0.13471 -0.18936 0.23252 1.17432 0.81370 0.75552 0.43386 0.92111 0.93200 0.76753 -0.18223 -0.12959 0.19907 1.17434 0.81376 0.77010 0.34428 0.78294 0.95663 0.83030 -0.01708 0.00776 0.18971 1.17424 0.81382 0.74830 0.46345 0.93815 0.89283 0.81960 -0.19537 0.03674 0.23504 1.17431 0.81389 0.74643 0.59169 0.91886 0.94409 0.77428 0.12541 0.21667 0.22772 1.17435 0.81396 0.76315 0.37925 0.85508 0.92974 0.80842 -0.07117 -0.11165 0.19732 1.17432 0.81398 0.75086 0.54187 0.95237 0.91661 0.76982 0.15770 0.05660 0.22805 1.17432 0.81403 0.74929 0.54966 0.92377 0.93942 0.77962 0.03682 0.15724 0.23523 1.17450 0.81376 0.80054 0.21326 0.82974 0.89770 0.76988 0.08879 0.20724 0.16178 1.17437 0.81396 0.75505 0.57083 0.95594 0.92588 0.73778 0.17099 0.04982 0.20812 1.17434 0.81402 0.75103 0.55285 0.94050 0.92207 0.77052 0.09418 0.08392 0.24748 1.17435 0.81389 0.77415 0.29412 0.95577 0.82200 0.80119 -0.06576 0.15302 0.07082 1.17434 0.81395 0.75552 0.41451 0.90626 0.82821 0.88342 -0.12315 0.06203 -0.20585 1.17437 0.81392 0.77759 0.29223 0.76382 0.86886 0.94135 0.03449 0.12374 0.03752 1.17427 0.81401 0.74504 0.57237 0.91650 0.82609 0.90863 0.12999 0.20302 0.20158 1.17440 0.81405 0.75739 0.53156 0.92491 0.94773 0.74081 -0.03276 0.15619 0.22986 1.17437 0.81412 0.75527 0.52501 0.93291 0.93252 0.76098 0.05847 0.04522 0.23344 1.17435 0.81407 0.75065 0.54842 0.90869 0.82073 0.89637 0.08580 0.22856 0.15415 1.17428 0.81413 0.74560 0.53062 0.92989 0.83237 0.89308 0.09322 0.18360 0.14688 1.17444 0.81398 0.77093 0.54522 0.90596 0.81923 0.85185 0.05373 0.21597 0.25096 1.17458 0.81395 0.77951 0.61109 0.76383 0.96159 0.78733 0.05927 0.17212 0.09652 0.51465 0.23717 0.51897 0.24470 0.51140 0.22001 0.51082 0.21464 0.51627 0.22878 0.50542 0.19652 0.51708 0.24505 0.51731 0.23983 0.51715 0.24662 0.51343 0.22780 0.51609 0.25651 0.51633 0.24061 0.51637 0.24090 5.0959 3.1682 0.3945 6.0135 -148.9261 -135.7748 -147.3936 -20.7342 1.6845 -6.6337 -4.8946 8.2567 -3.3621 -20.7342 1.6845 -6.6337 300.1661 13.1808 1.0569 4.7066 195.0971 -69.2820 25.8132 -20.9813 -7.2628 -14.7605 -18040.6607 -1875.5852 -603.1846 -544.9808 -607.8316 -122.5778 216.9290 -199.6286 267.7617 -3250.2705 -3051.5183 -467.5663 -96.4894 -35.1492 -16.1385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:21,22,12,15,23,16,24,13,20,10,25,26,18,11,7,9,6,8,19,17,14,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s6;s5s10;s7;s8;s1s4s9;s9;s11s13;s2;;s3s17;s17s18;s12;s15s21;s18;s19s23;s5s18;s2s3;s10;s12;s13;s15;s16;s20;s21;s22;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.890284 0.000000 12.049790 2.402439 0.000000 2.288426 12.882279 14.183260 0.000000 5.644026 5.325942 6.434453 7.750384 0.000000 2.480632 8.740382 10.117942 4.170889 3.738168 0.000000 2.878128 9.628234 11.179657 3.713658 4.969994 1.472001 0.000000 1.407785 9.490594 10.650834 3.584682 4.237271 1.423340 2.486485 0.000000 2.476407 11.026551 12.534512 2.436455 6.220541 2.500261 1.431440 2.839332 0.000000 3.740768 7.331096 8.721755 5.581943 2.416292 1.417346 2.554376 2.427018 3.827396 0.000000 4.226187 6.720164 7.836340 6.355485 1.418907 2.475633 3.847763 2.820367 4.973752 1.414529 0.000000 4.299558 9.338091 11.069381 4.881929 5.283977 2.544521 1.422404 3.811281 2.446926 3.046069 4.459891 0.000000 2.385907 9.049987 9.965246 4.672584 3.780927 2.477665 3.799915 1.410436 4.247817 2.821876 2.457461 5.017700 0.000000 1.432345 11.650570 12.979808 1.246215 6.550573 2.928010 2.547768 2.483527 1.481093 4.342055 5.172715 3.825293 3.727544 0.000000 3.760953 12.005905 13.629439 2.882758 7.445233 3.810794 2.478149 4.258954 1.420089 5.028956 6.275848 2.825608 5.666438 2.477531 0.000000 3.681565 7.716889 8.566824 5.958583 2.516936 2.856232 4.326555 2.431244 5.131048 2.451001 1.431558 5.277350 1.402554 4.910236 6.532807 0.000000 9.917156 1.417386 2.325381 11.996390 4.277768 7.890295 8.913551 8.510968 10.279011 6.483349 5.695052 8.795179 7.951564 10.778796 11.356043 6.580571 0.000000 7.907414 3.766185 4.190826 10.082384 2.434646 6.141538 7.360519 6.522271 8.622041 4.820864 3.749297 7.557269 5.801947 8.907221 9.835075 4.410704 2.404582 0.000000 10.684753 2.323828 1.410073 12.838472 5.103485 8.813192 9.929125 9.291289 11.257312 7.434865 6.487779 9.913416 8.578990 11.645671 12.394527 7.180320 1.417386 2.794992 0.000000 8.531173 2.517413 3.643179 10.608871 2.894542 6.511858 7.569887 7.124703 8.919244 5.110457 4.311190 7.532231 6.598948 9.392976 10.026844 5.245530 1.388407 1.433297 2.457496 0.000000 5.133939 10.470049 12.287591 5.109267 6.671136 3.826443 2.460586 4.945736 2.818554 4.450927 5.864086 1.405817 6.249571 4.298482 2.438883 6.634084 10.024736 8.905828 11.179304 8.806987 0.000000 4.925237 11.760448 13.522353 4.286362 7.642764 4.330382 2.859085 5.133974 2.449471 5.284377 6.653403 2.454161 6.529771 3.778278 1.404266 7.180563 11.247702 9.965793 12.364753 9.982837 1.419668 0.000000 8.860393 4.184378 3.748302 11.080509 3.703736 7.297591 8.570395 7.521080 9.776383 6.047673 4.877424 8.840765 6.644866 9.947938 11.026336 5.272297 2.782637 1.423253 2.395521 2.479503 10.195055 11.219076 0.000000 10.243132 3.650635 2.517298 12.453176 4.913751 8.590062 9.812828 8.888312 11.066260 7.286290 6.183040 9.969846 8.036894 11.303808 12.279819 6.652734 2.461232 2.483296 1.397668 2.898251 11.291694 12.387068 1.418073 0.000000 6.463641 5.027451 5.658280 8.656475 1.313110 4.817043 6.117523 5.090669 7.307167 3.588399 2.386217 6.493508 4.354356 7.499743 8.573953 2.976560 3.759782 1.467799 4.262259 2.517996 7.880305 8.828748 2.492498 3.809432 0.000000 12.195481 1.484570 1.492015 14.238259 6.569798 10.103802 11.036441 10.790074 12.430359 8.689970 7.984564 10.769260 10.255023 13.011461 13.432689 8.885248 2.316365 4.664403 2.313609 3.677550 11.905694 13.199121 4.652714 3.684537 6.065458 0.000000 4.659356 6.818308 8.401061 6.283784 2.571952 2.192254 2.824993 3.434123 4.238623 1.093440 2.144825 2.767265 3.914444 5.039753 5.234823 3.425524 6.125951 4.801327 7.197168 4.814898 4.124838 5.195491 6.115759 7.230628 3.806414 8.219372 0.000000 4.962306 8.343011 10.128400 5.852016 4.663047 2.786425 2.184894 4.193654 3.444978 2.737255 4.100618 1.093875 5.197418 4.724598 3.919306 5.160994 7.865370 6.804282 9.021281 6.652524 2.160953 3.438192 8.119141 9.169443 5.877778 9.772401 2.094391 0.000000 2.562755 9.876388 10.642175 4.704134 4.694943 3.452309 4.645348 2.159163 4.831032 3.914799 3.461477 5.949519 1.093681 3.994896 6.214970 2.186307 8.728203 6.510329 9.250285 7.412612 7.104260 7.225112 7.204365 8.599738 5.089889 11.023319 5.007498 6.221418 0.000000 4.060126 13.047379 14.634031 2.530698 8.371513 4.662901 3.454613 4.853472 2.163189 5.965190 7.136938 3.919737 6.222369 2.638015 1.094562 7.234296 12.366232 10.769811 13.377557 11.022324 3.444267 2.186584 11.926204 13.210842 9.464504 14.470541 6.261403 5.013550 6.613508 0.000000 4.549562 7.576088 8.165787 6.836870 2.783987 3.950969 5.420940 3.423099 6.191633 3.445747 2.195894 6.354049 2.164587 5.862713 7.601349 1.095332 6.355122 4.104723 6.778753 5.113761 7.719844 8.273687 4.742425 6.115305 2.784654 8.626249 4.327533 6.181191 2.520414 8.268290 0.000000 8.040228 2.861823 4.513498 10.021459 2.581186 5.888621 6.834029 6.645192 8.210468 4.484612 3.917347 6.693750 6.297292 8.791606 9.253123 5.030638 2.188496 2.190753 3.463613 1.092171 7.930012 9.136018 3.464333 3.990203 2.736782 4.246884 4.052753 5.783445 7.195654 10.270206 5.100504 0.000000 6.204629 10.449407 12.361506 6.183714 7.141931 4.708850 3.448240 5.924941 3.914006 5.106736 6.510887 2.167184 7.175480 5.393855 3.431051 7.425541 10.134528 9.245317 11.336154 9.001004 1.095456 2.182399 10.555077 11.561717 8.349849 11.873948 4.572235 2.478922 8.079589 4.353987 8.491613 8.084584 0.000000 5.894195 12.648575 14.464717 4.950986 8.695536 5.425032 3.953730 6.199257 3.443791 6.358364 7.736963 3.444282 7.601651 4.650107 2.173179 8.274500 12.196958 10.994226 13.338446 10.960289 2.185841 1.094665 12.255993 13.400550 9.887074 14.088606 6.210271 4.337425 8.263982 2.530713 9.367289 10.089471 2.515539 0.000000 8.635381 5.279779 4.669649 10.873515 4.000635 7.324081 8.658321 7.365264 9.768952 6.197734 4.942067 9.074716 6.373663 9.798100 11.065470 5.071994 3.878640 2.178047 3.392881 3.465185 10.445892 11.374678 1.096158 2.173199 2.689735 5.690968 6.430049 8.451770 6.805703 11.906135 4.417710 4.358689 10.892952 12.430016 0.000000 11.027924 4.499535 2.829734 13.256371 5.875606 9.493585 10.747128 9.705105 11.966043 8.229883 7.078555 10.952674 8.778659 12.135378 13.201995 7.421282 3.455142 3.480202 2.176558 3.990523 12.280618 13.350509 2.201506 1.092345 4.693058 4.225357 8.227843 10.175583 9.256731 14.110320 6.792636 5.082525 12.569160 14.370474 2.529916 0.000000 6.284730 5.939022 6.234816 8.519334 2.126225 4.995859 6.372163 4.997022 7.429639 3.973148 2.668267 6.931248 4.065851 7.432419 8.753289 2.756481 4.593476 2.189203 4.826033 3.485867 8.321819 9.149827 2.649363 4.066574 1.110963 6.841149 4.413916 6.444560 4.630971 9.568320 2.319556 3.831585 8.885488 10.224123 2.370751 4.759202 0.000000 12.761890 2.121152 2.121703 14.811843 7.194487 10.714812 11.658316 11.367356 13.038052 9.316174 8.588236 11.408364 10.799878 13.595129 14.045662 9.435842 3.046145 5.349078 3.040856 4.345442 12.540933 13.823563 5.336084 4.348611 6.725587 1.103161 8.869411 10.423839 11.534956 15.074944 9.133032 4.840723 12.511494 14.711053 6.354332 4.812581 7.506875 0.000000 12.788532 2.121152 2.121632 14.775141 7.183154 10.611425 11.459410 11.383145 12.873870 9.195378 8.592633 11.085710 10.929251 13.537280 13.812119 9.576501 3.043880 5.344248 3.038400 4.342105 12.157313 13.490061 5.331026 4.344878 6.719792 1.103219 8.636161 10.052708 11.741606 14.869755 9.385638 4.838300 12.043053 14.337725 6.348280 4.809128 7.498849 1.841112 0.000000 0.5543220 0.0665264 0.0601174 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= 264 264 264 264 264 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 16653 NPrTT= 87321 LenC2= 12501 LenP2D= 39290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.92D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 263 263 263 263 263 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1161.83531019799 -1161.76908613392 0.066224064070 -1162.04283653837 -0.273750404453 -1162.01671991359 0.026116624780 -1162.15217600331 -0.135456089718 -1162.17648129602 -0.024305292711 -1162.17792050229 -0.001439206268 -1162.17827971311 -0.000359210820 -1162.17832368910 -0.000043975989 -1162.17816902894 0.000154660160 -1162.17817761512 -0.000008586182 -1162.17816883909 0.000008776030 -1162.17818082466 -0.000011985571 -1162.17818113041 -0.000000305756 -1162.17818113380 -0.000000003382 -1162.17818113399 -0.000000000198 -1162.17818113405 -0.000000000058 -1162.17818113407 -0.000000000016 -1162.17818113 18 1.157812218122e+03 -6.670752521665e+03 2.370576745662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267448 IEndB= 267448 NGot= 402653184 MDV= 402484459 LenX= 402484459 LenY= 402402222 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. 2.00489984e+00 1.24646048e+00 1.55198946e-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 8 8 8 8 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 0.000873830 -0.000862196 -0.000448897 -0.003374667 0.006894652 -0.012847883 0.014523807 -0.000701643 0.006750675 -0.073698376 -0.015205388 0.000467965 -0.017124241 0.002617471 -0.002459241 -0.000114857 0.005164468 0.000307263 0.009439935 -0.005114173 0.001107975 0.010746155 -0.010456192 0.002456793 -0.006170763 -0.001821276 0.000000908 -0.001772666 0.003138463 -0.001681675 0.017672921 0.007266866 -0.004423309 0.007417841 0.001398023 -0.000042301 -0.006148585 0.000188866 0.000207269 0.043573965 0.008237551 -0.000165042 -0.011077531 -0.006402804 0.000648818 0.009671525 -0.003576891 0.002304209 0.004146123 -0.006531960 0.012858933 -0.018974274 -0.006538933 -0.000669683 -0.011635545 0.003439861 -0.009900076 -0.005129742 0.002740651 -0.004793821 0.003377759 0.011308753 -0.001610703 -0.007728305 0.007255039 -0.001271994 0.006189926 -0.005797937 0.009386726 -0.000404389 -0.004606604 0.007999198 0.021641893 0.002241548 0.000079839 0.005248886 0.003808658 -0.004399023 0.003488197 -0.002336577 -0.000125130 0.001063425 0.001874913 -0.000128543 -0.001691169 -0.001135181 -0.000074224 0.000208361 -0.001404991 0.000213971 0.003090096 -0.001973150 -0.000384870 -0.001601397 -0.000909147 0.000844978 0.000905244 0.002488747 -0.000350986 -0.002920771 0.002328403 -0.000421104 -0.002941896 -0.002227113 0.002093808 0.003220374 -0.000671613 0.002491021 -0.005262770 -0.001177146 0.003119206 0.005441749 0.004361965 -0.003062469 0.005829931 0.002696014 -0.004078581 0.073698376 0.010054880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1162.19123015609 -1162.19132718934 -0.000097033251 -1162.19132417309 0.000003016254 -1162.19140485162 -0.000080678531 -1162.19141315875 -0.000008307128 -1162.19141075335 0.000002405397 -1162.19141343132 -0.000002677963 -1162.19141355240 -0.000000121088 -1162.19141355323 -0.000000000829 -1162.19141355356 -0.000000000322 -1162.19141355355 0.000000000009 -1162.19141355359 -0.000000000044 -1162.19141355 12 1.156715711719e+03 -6.627433125117e+03 2.349553427586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267448 IEndB= 267448 NGot= 402653184 MDV= 402484459 LenX= 402484459 LenY= 402402222 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V V V V V V V V V V V V V -18.828538 -18.824019 -18.823555 -18.760293 -14.008963 -10.035960 -10.031017 -9.988786 -9.985011 -9.984542 -9.956131 -9.952608 -9.948638 -9.941161 -9.940794 -9.932945 -9.931154 -9.931095 -9.928579 -9.927328 -9.926826 -9.926098 -9.925968 -9.924171 -9.923900 -9.921571 -1.044257 -1.019404 -0.961165 -0.949251 -0.867284 -0.812209 -0.804017 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0.273699 0.277592 0.278014 0.286209 0.293451 0.302704 0.303229 0.307644 0.313576 0.319733 0.322584 0.328456 0.333241 0.338512 0.343011 0.349322 0.354501 0.355193 0.359469 0.360866 0.362308 0.369307 0.376755 0.377255 0.380465 0.384538 0.387179 0.391884 0.395288 0.398048 0.400276 0.406974 0.412251 0.418089 0.422302 0.424104 0.428851 0.443377 0.446219 0.448281 0.455627 0.459492 0.480251 0.484524 0.493040 0.501087 0.511753 0.520704 0.531966 0.544262 0.544601 0.554273 0.558877 0.577744 0.587271 0.594654 0.600622 0.606907 0.614322 0.624507 0.632620 0.638032 0.644757 0.666496 0.678902 0.683754 0.695856 0.715134 0.724353 0.741811 0.746170 0.754953 0.770953 0.791188 0.803049 0.813766 0.820593 0.834021 0.843043 0.854732 0.860527 0.887804 0.907848 0.916456 0.918299 0.934873 0.942718 0.945258 0.956387 0.963494 0.978322 0.987325 0.993648 1.001966 1.006357 1.026968 1.028331 1.062884 1.064363 1.067593 1.094009 1.122436 1.136079 1.146100 1.153021 1.166251 1.172298 1.195583 1.204138 1.242257 1.247219 1.258291 1.274909 1.345252 1.385972 1.408410 1.438366 1.478857 1.520546 1.691137 1.726944 1.738512 1.756013 22.231534 22.289156 22.435503 22.440383 22.477545 22.494058 22.541592 22.545540 22.552826 22.573340 22.574587 22.601337 22.648024 22.658633 22.671839 22.693512 22.710409 22.728719 22.756413 22.759589 22.789998 31.557879 41.513160 41.522134 41.527719 41.556206 29.116283 29.114516 29.116323 29.116696 22.045377 15.955927 15.959600 15.954056 15.953703 15.954293 15.954307 15.955162 15.953343 15.952450 15.952406 15.954555 15.955365 15.954877 15.955316 15.953933 15.953988 15.955629 15.954418 15.953684 15.953840 15.952831 2.310507 2.509236 2.817015 2.734419 1.891679 1.552891 1.568500 1.616053 1.611509 1.718440 1.658159 1.703164 1.804432 1.714995 1.753222 1.790238 1.656131 1.630603 1.614724 1.804482 1.538889 1.756741 1.303531 1.533065 1.515698 1.588620 1.194057 1.439367 1.489803 1.477570 1.514098 1.382444 1.418585 1.432598 1.257105 1.318096 1.489140 1.388421 1.760827 1.819684 1.444660 1.766797 1.348489 1.509010 1.155528 1.540590 1.535091 1.550626 2.525109 1.889669 1.687976 1.555939 1.500017 2.063560 1.350908 1.400897 1.303566 1.538104 2.439482 1.506947 1.467342 1.847748 1.798182 1.664153 1.729658 1.423047 1.543228 1.629667 1.617974 1.906589 1.850585 2.152224 2.423046 2.343641 2.165871 1.788640 1.348415 1.267531 1.673855 1.492772 1.644565 1.471244 1.326033 1.293556 1.699132 1.640860 1.474517 1.760557 1.795485 1.527348 1.665728 1.418187 1.653481 1.516697 1.707543 1.960830 1.614216 1.338109 1.318777 1.401233 1.179474 1.713290 1.314673 1.612777 1.362952 1.624713 1.654709 1.576781 1.383390 1.660126 1.751838 1.329740 1.313755 1.867944 1.652681 1.431216 1.682719 1.439096 1.421502 1.584986 1.918295 1.596073 1.367333 1.497188 1.504687 1.765766 2.099449 1.660893 1.935189 1.724550 1.551836 1.631506 2.147775 2.028822 1.773770 1.763125 2.220056 1.710039 1.772081 2.164831 1.796224 1.931635 2.072501 2.356365 1.543231 1.957946 1.929934 1.833819 2.097501 1.890058 2.266780 2.141600 1.932152 2.201409 1.620542 1.970421 1.812992 1.710653 2.281691 1.839529 2.442358 2.662623 1.842590 2.301933 2.006896 2.685885 2.781408 2.997755 2.527782 2.272544 3.116721 2.416185 2.669483 2.824831 2.618689 2.462342 2.463381 2.345779 2.324058 2.142812 2.621774 2.658312 2.240621 2.274531 2.482940 2.605049 2.528701 2.736454 2.260511 2.487671 2.670202 2.690381 2.749162 2.543780 2.869329 2.849472 2.818537 2.881930 2.864855 2.706677 2.874837 2.915741 2.939946 2.826378 2.861790 2.847943 2.970011 2.838089 2.679544 2.795939 2.761476 2.972453 2.899003 2.751019 2.924788 3.029175 2.693359 2.863835 2.689036 2.827734 2.898062 2.916890 2.801644 2.900485 2.804610 2.845075 2.895010 2.947105 2.985709 3.956042 5.145895 5.376851 5.481951 5.420968 57.410739 57.408949 57.406070 57.394161 57.407091 57.409145 57.406084 57.405543 57.404163 57.405038 57.402986 57.403627 57.401909 57.392756 57.399727 57.400422 57.401563 57.397661 57.385096 57.383333 57.380845 80.067338 105.844678 105.845716 105.839464 105.840501 1.156715711719D+03 PT3826S 2018-02-28T20:37:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O 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 -0.235630 -0.247474 -0.240187 -0.166848 -0.085986 0.281726 0.314713 0.147262 0.073197 -0.533340 0.261547 -0.362184 -0.359390 0.042821 -0.362728 -0.350901 0.206452 0.490761 0.172113 -0.491496 -0.244138 -0.232301 -0.381791 -0.343677 -0.402269 -0.219791 0.248174 0.236322 0.268586 0.274534 0.254952 0.298053 0.237866 0.242861 0.236225 0.258773 0.227401 0.243059 0.242734 0.00000 -10.03596 -10.03102 -9.98879 -9.98501 -9.98454 -9.95613 -9.95261 -9.94864 -9.94116 -9.94079 -9.93294 -9.93115 -9.93109 -9.92858 -9.92733 -9.92683 -9.92610 -9.92597 -9.92417 -9.92390 -9.92157 -1.04426 -1.01940 -0.96116 -0.94925 -0.86728 -0.81221 -0.80402 -0.78763 -0.73249 -0.72347 -0.71084 -0.70512 -0.69042 -0.67868 -0.64460 -0.61499 -0.59873 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0.38046 0.38454 0.38718 0.39188 0.39529 0.39805 0.40028 0.40697 0.41225 0.41809 0.42230 0.42410 0.42885 0.44338 0.44622 0.44828 0.45563 0.45949 0.48025 0.48452 0.49304 0.50109 0.51175 0.52070 0.53197 0.54426 0.54460 0.55427 0.55888 0.57774 0.58727 0.59465 0.60062 0.60691 0.61432 0.62451 0.63262 0.63803 0.64476 0.66650 0.67890 0.68375 0.69586 0.71513 0.72435 0.74181 0.74617 0.75495 0.77095 0.79119 0.80305 0.81377 0.82059 0.83402 0.84304 0.85473 0.86053 0.88780 0.90785 0.91646 0.91830 0.93487 0.94272 0.94526 0.95639 0.96349 0.97832 0.98732 0.99365 1.00197 1.00636 1.02697 1.02833 1.06288 1.06436 1.06759 1.09401 1.12244 1.13608 1.14610 1.15302 1.16625 1.17230 1.19558 1.20414 1.24226 1.24722 1.25829 1.27491 1.34525 1.38597 1.40841 1.43837 1.47886 1.52055 1.69114 1.72694 1.73851 1.75601 22.23153 22.28916 22.43550 22.44038 22.47754 22.49406 22.54159 22.54554 22.55283 22.57334 22.57459 22.60134 22.64802 22.65863 22.67184 22.69351 22.71041 22.72872 22.75641 22.75959 22.79000 31.55788 41.51316 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1.13237 0.85926 0.95102 0.90352 0.98652 1.20999 1.23152 0.13721 0.37994 0.45407 1.13241 0.85925 0.95434 0.90872 0.97455 1.21173 1.22010 0.18731 0.40160 0.41296 1.13242 0.85925 0.95512 0.90840 1.09955 1.14863 1.15658 0.33136 0.32711 0.33643 1.13254 0.85913 0.97824 0.85792 1.07989 1.26019 1.03319 0.23565 0.39670 0.36859 1.15968 0.83036 0.87602 0.76145 0.93143 1.02491 0.98307 -0.04390 0.28635 0.27172 1.17426 0.81379 0.74730 0.44354 0.92690 0.89539 0.81305 -0.13956 -0.18353 0.21757 1.17436 0.81374 0.75344 0.46115 0.91133 0.91903 0.77047 -0.19108 -0.11786 0.19184 1.17440 0.81379 0.76846 0.37317 0.76594 0.94438 0.83316 -0.01667 0.00739 0.18699 1.17429 0.81384 0.74762 0.49072 0.92852 0.88465 0.81303 -0.18476 0.02867 0.23252 1.17433 0.81389 0.74686 0.60387 0.91310 0.93621 0.77418 0.11876 0.22274 0.22718 1.17437 0.81399 0.76342 0.38246 0.85820 0.91926 0.80584 -0.06766 -0.09213 0.18779 1.17435 0.81400 0.75065 0.55471 0.94724 0.90474 0.77022 0.15696 0.06280 0.22678 1.17434 0.81404 0.74905 0.55912 0.91612 0.93441 0.78111 0.03898 0.15274 0.23488 1.17458 0.81382 0.79799 0.25162 0.81978 0.87658 0.75989 0.07215 0.20305 0.17129 1.17440 0.81397 0.75561 0.57940 0.95315 0.91379 0.73887 0.16675 0.05242 0.20425 1.17437 0.81404 0.75055 0.56515 0.93091 0.91690 0.76747 0.10142 0.08409 0.24472 1.17439 0.81390 0.77243 0.31460 0.95405 0.79959 0.80936 -0.08088 0.11446 0.10851 1.17435 0.81396 0.75480 0.42882 0.90700 0.84741 0.85301 -0.13748 -0.05595 -0.08435 1.17440 0.81394 0.77599 0.31753 0.75776 0.89164 0.90623 0.02671 0.07983 0.08181 1.17430 0.81402 0.74579 0.58360 0.91697 0.85255 0.86641 0.13511 0.20114 0.20466 1.17443 0.81407 0.75747 0.54002 0.91693 0.93575 0.74437 -0.03260 0.15532 0.23137 1.17440 0.81414 0.75522 0.53771 0.92725 0.92008 0.76081 0.06022 0.05272 0.23044 1.17438 0.81407 0.75099 0.56035 0.90750 0.84813 0.85162 0.07615 0.20503 0.18749 1.17431 0.81415 0.74613 0.54308 0.93102 0.84802 0.85852 0.09027 0.15960 0.17085 1.17444 0.81399 0.76947 0.54903 0.90787 0.82546 0.83943 0.04188 0.22654 0.24697 1.17463 0.81398 0.77824 0.62158 0.74625 0.88886 0.85625 0.05679 0.13585 0.13063 0.51390 0.23641 0.51724 0.24749 0.50985 0.22523 0.50963 0.21322 0.51424 0.23644 0.50487 0.19790 0.51511 0.24984 0.51462 0.24558 0.51421 0.25179 0.51046 0.23366 0.51429 0.26760 0.51396 0.24362 0.51400 0.24405 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 O O O O 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 -0.245418 -0.262967 -0.254848 -0.202036 -0.081097 0.291280 0.313575 0.148989 0.070896 -0.531137 0.254447 -0.362446 -0.354767 0.059272 -0.352605 -0.349612 0.219587 0.498427 0.174155 -0.494543 -0.237128 -0.233010 -0.375723 -0.335940 -0.395086 -0.203055 0.249688 0.235271 0.264923 0.277150 0.249320 0.297229 0.235050 0.239797 0.233997 0.255886 0.218108 0.242418 0.241953 0.00000 2.21305406e+00 1.16107241e+00 1.12813756e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6250 2.9512 0.0287 6.3522 -150.2895 -135.0765 -148.7217 -20.6890 4.3852 -7.8206 -5.5936 9.6194 -4.0258 -20.6890 4.3852 -7.8206 340.2632 5.6752 -13.8633 12.5546 207.5191 -82.2850 23.1722 -19.5580 -8.5564 -16.7959 -18708.6936 -1935.0943 -574.0903 -416.6061 -450.7870 -99.4190 271.8960 -241.4077 349.4024 -3289.6785 -3179.8687 -451.1947 -88.7019 17.8836 -9.4789 0 -1162.1914136 4.002E-9 5.22E-5 -4.158725,7.1517988,-2.9930738,-15.381732,3.2602844,-5.8144558 C01 [X(C21H13N1O4)] 2.2130541 1.1610724 0.0112814 @ 0.000196975 -0.000032734 0.000019422 -0.000038578 -0.000065626 0.000014233 -0.000034048 -0.000051098 0.000019120 0.000004578 0.000000727 0.000035985 0.000109624 0.000002616 0.000045473 0.000026738 0.000043051 -0.000000632 0.000010683 -0.000029523 0.000004988 -0.000124751 -0.000074017 0.000024357 0.000051103 0.000057773 0.000005892 0.000008142 0.000044257 -0.000003666 -0.000096883 -0.000095726 -0.000041018 -0.000003785 -0.000003782 -0.000005083 0.000001795 0.000000457 0.000002467 -0.000177151 0.000032350 -0.000083044 0.000003405 -0.000044978 0.000015953 0.000099467 0.000058468 0.000023946 -0.000008978 0.000080613 -0.000040424 0.000098988 -0.000099564 0.000078942 0.000075932 -0.000010164 0.000066355 0.000014929 -0.000012296 -0.000047674 0.000028687 0.000022045 -0.000007369 -0.000026375 0.000004001 -0.000006218 -0.000143342 0.000019642 -0.000035542 0.000056682 0.000065052 -0.000070524 -0.000144255 0.000148948 -0.000033505 -0.000056835 -0.000012547 0.000002032 0.000012758 -0.000009722 0.000004744 0.000005271 -0.000002993 -0.000001161 -0.000008799 -0.000001883 -0.000000880 -0.000012365 0.000008128 -0.000004609 0.000009238 -0.000008821 0.000018996 -0.000006203 0.000013676 0.000009552 -0.000002116 0.000002535 -0.000003922 -0.000011575 -0.000001155 -0.000003175 0.000028936 -0.000014380 0.000007347 -0.000012474 -0.000015721 0.000032128 0.000003757 -0.000067855 -0.000011173 0.000031139 0.000031336 -0.000012550 0.000029686 0.000018910 -0.000019764 330.22899999999976 AuxInfo=1/0/N:21,22,12,15,23,16,24,13,20,10,25,26,18,11,7,9,6,8,19,17,14,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s6;s5s10;s7;s8;s1s4s9;s9;s11s13;s2;;s3s17;s17s18;s12;s15s21;s18;s19s23;s5s18;s2s3;s10;s12;s13;s15;s16;s20;s21;s22;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000269047 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 0 1 AuxInfo=1/0/N:21,22,12,15,23,16,24,13,20,10,25,26,18,11,7,9,6,8,19,17,14,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s6;s5s10;s7;s8;s1s4s9;s9;s11s13;s2;;s3s17;s17s18;s12;s15s21;s18;s19s23;s5s18;s2s3;s10;s12;s13;s15;s16;s20;s21;s22;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14333.inp" -scrdir="/scratch/" chk=000269047-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 000269047 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000209 0.000060 0.075448 0.023088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.516004e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1958.9725194874 286 676 286 89 89 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 39 39 39 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 0 330.22899999999976 AuxInfo=1/0/N:21,22,12,15,23,16,24,13,20,10,25,26,18,11,7,9,6,8,19,17,14,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s6;s5s10;s7;s8;s1s4s9;s9;s11s13;s2;;s3s17;s17s18;s12;s15s21;s18;s19s23;s5s18;s2s3;s10;s12;s13;s15;s16;s20;s21;s22;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.890284 0.000000 12.049791 2.402439 0.000000 2.288427 12.882279 14.183260 0.000000 5.644026 5.325941 6.434453 7.750385 0.000000 2.480632 8.740382 10.117943 4.170890 3.738169 0.000000 2.878127 9.628234 11.179657 3.713658 4.969994 1.472000 0.000000 1.407785 9.490593 10.650834 3.584683 4.237271 1.423340 2.486485 0.000000 2.476408 11.026551 12.534513 2.436456 6.220541 2.500261 1.431440 2.839333 0.000000 3.740769 7.331095 8.721755 5.581944 2.416292 1.417347 2.554376 2.427018 3.827396 0.000000 4.226188 6.720164 7.836341 6.355486 1.418907 2.475634 3.847763 2.820366 4.973752 1.414530 0.000000 4.299559 9.338091 11.069382 4.881930 5.283978 2.544521 1.422405 3.811281 2.446927 3.046069 4.459892 0.000000 2.385908 9.049987 9.965246 4.672584 3.780928 2.477665 3.799914 1.410436 4.247817 2.821876 2.457461 5.017700 0.000000 1.432345 11.650570 12.979808 1.246216 6.550574 2.928010 2.547768 2.483528 1.481093 4.342055 5.172716 3.825293 3.727544 0.000000 3.760953 12.005905 13.629440 2.882758 7.445234 3.810793 2.478148 4.258955 1.420089 5.028956 6.275848 2.825607 5.666438 2.477531 0.000000 3.681565 7.716889 8.566825 5.958583 2.516937 2.856232 4.326555 2.431243 5.131048 2.451001 1.431558 5.277350 1.402554 4.910236 6.532806 0.000000 9.917156 1.417385 2.325382 11.996390 4.277768 7.890295 8.913551 8.510968 10.279011 6.483348 5.695052 8.795179 7.951564 10.778796 11.356043 6.580571 0.000000 7.907414 3.766185 4.190827 10.082384 2.434645 6.141538 7.360519 6.522271 8.622042 4.820863 3.749297 7.557270 5.801947 8.907221 9.835075 4.410704 2.404582 0.000000 10.684753 2.323828 1.410073 12.838472 5.103485 8.813192 9.929124 9.291288 11.257312 7.434865 6.487778 9.913416 8.578990 11.645671 12.394527 7.180320 1.417386 2.794992 0.000000 8.531174 2.517412 3.643179 10.608871 2.894542 6.511858 7.569888 7.124703 8.919244 5.110457 4.311191 7.532232 6.598948 9.392976 10.026845 5.245531 1.388406 1.433298 2.457495 0.000000 5.133939 10.470049 12.287592 5.109267 6.671136 3.826442 2.460586 4.945736 2.818553 4.450927 5.864086 1.405817 6.249571 4.298481 2.438882 6.634083 10.024736 8.905828 11.179304 8.806987 0.000000 4.925237 11.760448 13.522353 4.286362 7.642765 4.330382 2.859086 5.133975 2.449472 5.284377 6.653403 2.454161 6.529771 3.778279 1.404266 7.180563 11.247702 9.965794 12.364753 9.982838 1.419668 0.000000 8.860393 4.184379 3.748303 11.080509 3.703736 7.297591 8.570394 7.521080 9.776383 6.047672 4.877424 8.840765 6.644866 9.947938 11.026336 5.272297 2.782638 1.423253 2.395522 2.479503 10.195055 11.219077 0.000000 10.243132 3.650635 2.517298 12.453176 4.913751 8.590062 9.812828 8.888311 11.066260 7.286290 6.183040 9.969846 8.036894 11.303808 12.279819 6.652735 2.461233 2.483296 1.397667 2.898251 11.291694 12.387068 1.418074 0.000000 6.463641 5.027451 5.658280 8.656475 1.313110 4.817044 6.117523 5.090669 7.307167 3.588399 2.386217 6.493508 4.354356 7.499744 8.573954 2.976561 3.759782 1.467799 4.262259 2.517996 7.880305 8.828748 2.492497 3.809432 0.000000 12.195481 1.484570 1.492015 14.238260 6.569798 10.103803 11.036442 10.790073 12.430360 8.689969 7.984564 10.769260 10.255023 13.011461 13.432689 8.885248 2.316365 4.664403 2.313610 3.677550 11.905695 13.199122 4.652715 3.684537 6.065458 0.000000 4.659357 6.818308 8.401061 6.283784 2.571953 2.192254 2.824993 3.434123 4.238623 1.093440 2.144826 2.767266 3.914443 5.039753 5.234823 3.425524 6.125951 4.801327 7.197168 4.814898 4.124838 5.195491 6.115759 7.230628 3.806414 8.219372 0.000000 4.962306 8.343010 10.128400 5.852016 4.663046 2.786424 2.184894 4.193654 3.444978 2.737255 4.100618 1.093875 5.197417 4.724598 3.919306 5.160993 7.865369 6.804281 9.021280 6.652524 2.160954 3.438192 8.119141 9.169442 5.877777 9.772401 2.094390 0.000000 2.562755 9.876387 10.642175 4.704134 4.694943 3.452309 4.645348 2.159162 4.831032 3.914799 3.461476 5.949519 1.093681 3.994897 6.214970 2.186307 8.728202 6.510328 9.250285 7.412612 7.104259 7.225112 7.204364 8.599738 5.089889 11.023318 5.007498 6.221418 0.000000 4.060126 13.047379 14.634032 2.530698 8.371513 4.662900 3.454613 4.853473 2.163189 5.965191 7.136939 3.919737 6.222369 2.638015 1.094562 7.234295 12.366232 10.769811 13.377557 11.022325 3.444266 2.186584 11.926204 13.210842 9.464505 14.470542 6.261403 5.013551 6.613508 0.000000 4.549562 7.576088 8.165788 6.836871 2.783988 3.950970 5.420940 3.423099 6.191634 3.445747 2.195894 6.354050 2.164587 5.862714 7.601349 1.095333 6.355122 4.104723 6.778753 5.113761 7.719845 8.273688 4.742424 6.115305 2.784654 8.626250 4.327534 6.181191 2.520414 8.268290 0.000000 8.040228 2.861823 4.513498 10.021459 2.581186 5.888622 6.834030 6.645192 8.210468 4.484612 3.917347 6.693751 6.297292 8.791607 9.253123 5.030638 2.188496 2.190753 3.463612 1.092171 7.930013 9.136019 3.464333 3.990202 2.736782 4.246884 4.052753 5.783445 7.195654 10.270206 5.100505 0.000000 6.204630 10.449407 12.361506 6.183714 7.141932 4.708850 3.448240 5.924942 3.914006 5.106736 6.510888 2.167184 7.175480 5.393855 3.431051 7.425540 10.134528 9.245318 11.336154 9.001005 1.095457 2.182399 10.555077 11.561717 8.349849 11.873948 4.572235 2.478923 8.079589 4.353988 8.491614 8.084584 0.000000 5.894196 12.648575 14.464718 4.950986 8.695536 5.425031 3.953730 6.199258 3.443791 6.358365 7.736963 3.444282 7.601651 4.650107 2.173178 8.274500 12.196958 10.994226 13.338446 10.960290 2.185841 1.094665 12.255993 13.400551 9.887075 14.088607 6.210272 4.337426 8.263982 2.530713 9.367289 10.089471 2.515540 0.000000 8.635381 5.279779 4.669649 10.873516 4.000635 7.324081 8.658321 7.365264 9.768952 6.197734 4.942067 9.074717 6.373663 9.798100 11.065470 5.071995 3.878640 2.178047 3.392881 3.465185 10.445892 11.374679 1.096158 2.173199 2.689735 5.690968 6.430049 8.451770 6.805703 11.906135 4.417710 4.358689 10.892952 12.430017 0.000000 11.027924 4.499535 2.829734 13.256371 5.875606 9.493585 10.747128 9.705104 11.966043 8.229883 7.078555 10.952674 8.778659 12.135378 13.201994 7.421282 3.455143 3.480202 2.176558 3.990522 12.280617 13.350509 2.201506 1.092344 4.693058 4.225357 8.227843 10.175582 9.256730 14.110320 6.792636 5.082525 12.569160 14.370474 2.529916 0.000000 6.284730 5.939022 6.234816 8.519334 2.126224 4.995859 6.372163 4.997021 7.429639 3.973147 2.668267 6.931248 4.065851 7.432419 8.753289 2.756481 4.593476 2.189202 4.826033 3.485867 8.321819 9.149827 2.649363 4.066574 1.110963 6.841149 4.413916 6.444559 4.630970 9.568320 2.319556 3.831585 8.885488 10.224123 2.370751 4.759202 0.000000 12.761891 2.121152 2.121703 14.811844 7.194487 10.714812 11.658317 11.367356 13.038052 9.316174 8.588237 11.408364 10.799878 13.595130 14.045662 9.435843 3.046145 5.349078 3.040857 4.345442 12.540934 13.823564 5.336085 4.348612 6.725587 1.103160 8.869412 10.423839 11.534956 15.074944 9.133033 4.840723 12.511495 14.711053 6.354333 4.812582 7.506876 0.000000 12.788531 2.121151 2.121632 14.775141 7.183153 10.611424 11.459410 11.383144 12.873870 9.195377 8.592632 11.085709 10.929251 13.537279 13.812118 9.576500 3.043879 5.344248 3.038400 4.342104 12.157312 13.490061 5.331026 4.344877 6.719791 1.103219 8.636160 10.052707 11.741606 14.869755 9.385638 4.838299 12.043053 14.337725 6.348279 4.809128 7.498849 1.841112 0.000000 C21H13NO4 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 0 330.22899999999976 AuxInfo=1/0/N:21,22,12,15,23,16,24,13,20,10,25,26,18,11,7,9,6,8,19,17,14,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s6;s5s10;s7;s8;s1s4s9;s9;s11s13;s2;;s3s17;s17s18;s12;s15s21;s18;s19s23;s5s18;s2s3;s10;s12;s13;s15;s16;s20;s21;s22;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5543219 0.0665264 0.0601174 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= 16653 NPrTT= 87321 LenC2= 12501 LenP2D= 39290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.92D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 263 263 263 263 263 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1161.86243468429 -1161.72677376863 0.135660915661 -1162.02692373913 -0.300149970495 -1162.08517815744 -0.058254418314 -1162.18171918166 -0.096541024225 -1162.18932605086 -0.007606869198 -1162.19107718887 -0.001751138005 -1162.19140178648 -0.000324597610 -1162.19147858608 -0.000076799598 -1162.19148307670 -0.000004490626 -1162.19142646089 0.000056615815 -1162.19143614841 -0.000009687526 -1162.19143337462 0.000002773797 -1162.19143661339 -0.000003238778 -1162.19143669494 -0.000000081543 -1162.19143669650 -0.000000001563 -1162.19143669662 -0.000000000120 -1162.19143669661 0.000000000005 -1162.19143669666 -0.000000000046 -1162.19143670 19 1.156715655487e+03 -6.627432822777e+03 2.349553211106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267916 IEndB= 267916 NGot= 402653184 MDV= 402483991 LenX= 402483991 LenY= 402401754 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652504 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= 620000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 1.90D+03 3.45D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 4.60D+02 3.18D+00. 117 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.62D+00 1.28D-01. 117 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.32D-03 4.89D-03. 105 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 6.78D-07 6.43D-05. 23 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 5.52D-11 6.16D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 6.89D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 599 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 560.332 -7.577 267.628 5.556 -4.533 108.487 1026.894 6.188 581.468 31.522 -16.815 180.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5133.600S 2018-02-28T20:58:49.000+01:00 -18.82855 -18.82401 -18.82356 -18.76029 -14.00896 -10.03596 -10.03102 -9.98879 -9.98501 -9.98454 -9.95613 -9.95261 -9.94864 -9.94116 -9.94080 -9.93295 -9.93115 -9.93109 -9.92858 -9.92733 -9.92682 -9.92610 -9.92597 -9.92417 -9.92391 -9.92158 -1.04426 -1.01940 -0.96117 -0.94925 -0.86728 -0.81221 -0.80401 -0.78763 -0.73249 -0.72347 -0.71084 -0.70513 -0.69042 -0.67868 -0.64460 -0.61499 -0.59873 -0.59620 -0.58170 -0.57182 -0.55317 -0.53757 -0.52153 -0.50082 -0.48841 -0.48114 -0.47500 -0.46960 -0.45353 -0.45136 -0.44619 -0.41944 -0.41722 -0.41441 -0.41208 -0.40002 -0.39786 -0.39547 -0.38827 -0.37877 -0.37560 -0.37098 -0.36478 -0.35438 -0.35013 -0.34909 -0.34385 -0.33540 -0.33118 -0.32960 -0.32468 -0.32002 -0.30401 -0.30048 -0.28252 -0.26955 -0.24864 -0.24224 -0.23408 -0.22918 -0.22123 -0.20643 -0.19217 -0.10066 -0.09702 -0.08099 -0.05056 -0.03976 -0.02300 -0.00429 0.00947 0.01250 0.03839 0.05811 0.06114 0.07550 0.08000 0.09025 0.09543 0.09734 0.10504 0.11596 0.11830 0.12176 0.13140 0.13266 0.13583 0.13879 0.14811 0.15632 0.16692 0.17374 0.17508 0.18072 0.18691 0.18982 0.19525 0.19923 0.20907 0.21866 0.22043 0.22235 0.23032 0.23363 0.23765 0.24230 0.24914 0.25292 0.25615 0.26626 0.27065 0.27369 0.27758 0.27802 0.28621 0.29344 0.30272 0.30324 0.30762 0.31358 0.31973 0.32257 0.32846 0.33325 0.33852 0.34298 0.34933 0.35450 0.35518 0.35947 0.36086 0.36231 0.36931 0.37674 0.37726 0.38047 0.38454 0.38718 0.39188 0.39529 0.39804 0.40028 0.40697 0.41224 0.41809 0.42230 0.42408 0.42885 0.44337 0.44623 0.44828 0.45562 0.45948 0.48023 0.48453 0.49302 0.50107 0.51175 0.52070 0.53197 0.54425 0.54460 0.55428 0.55886 0.57776 0.58726 0.59465 0.60062 0.60691 0.61433 0.62451 0.63262 0.63804 0.64477 0.66649 0.67890 0.68375 0.69586 0.71512 0.72433 0.74180 0.74617 0.75495 0.77095 0.79116 0.80303 0.81377 0.82060 0.83399 0.84305 0.85474 0.86053 0.88781 0.90784 0.91646 0.91831 0.93488 0.94272 0.94526 0.95638 0.96351 0.97833 0.98733 0.99364 1.00198 1.00636 1.02696 1.02833 1.06287 1.06433 1.06758 1.09402 1.12242 1.13608 1.14609 1.15302 1.16626 1.17230 1.19559 1.20415 1.24226 1.24722 1.25831 1.27490 1.34524 1.38597 1.40842 1.43837 1.47885 1.52054 1.69114 1.72693 1.73851 1.75602 22.23153 22.28916 22.43550 22.44039 22.47754 22.49406 22.54159 22.54554 22.55283 22.57334 22.57459 22.60134 22.64802 22.65863 22.67184 22.69351 22.71041 22.72872 22.75641 22.75959 22.79000 31.55788 41.51315 41.52214 41.52771 41.55621 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 O O O O 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 -0.245432 -0.262901 -0.254777 -0.202042 -0.081072 0.291080 0.313668 0.149082 0.070859 -0.531054 0.254535 -0.362497 -0.354759 0.059293 -0.352719 -0.349645 0.219625 0.498382 0.174197 -0.494582 -0.237089 -0.232992 -0.375699 -0.336065 -0.395113 -0.203206 0.249683 0.235293 0.264915 0.277189 0.249310 0.297245 0.235033 0.239786 0.233996 0.255923 0.218110 0.242436 0.242001 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.245432 -0.262901 -0.254777 -0.202042 -0.081072 0.291080 0.313668 0.149082 0.070859 -0.281371 0.254535 -0.127204 -0.089844 0.059293 -0.075531 -0.100335 0.219625 0.498382 0.174197 -0.197337 -0.002056 0.006795 -0.141704 -0.080142 -0.177003 0.281231 0.00000 2.21865212e+00 1.08639987e+00 3.77570157e-01 5.60332276e+02 -7.57733709e+00 2.67627567e+02 5.55583337e+00 -4.53309184e+00 1.08487259e+02 -9.5757 -2.9295 -0.0002 0.0005 0.0007 2.4902 17.5825 26.5387 30.9820 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4529 26.4000 30.6395 33.9663 67.3801 85.3378 108.9999 128.0631 143.6947 172.0742 202.8450 212.7837 225.9711 255.5516 275.3052 313.4938 348.6915 378.1958 389.4677 397.7964 420.7198 431.4051 440.5032 444.6097 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