Gaussian 09 GINC-KIMIK2125 CBGUSER 000035245 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2514999999998 0 1 AuxInfo=1/0/N:21,22,25,17,18,19,20,23,24,11,12,13,14,15,16,7,8,10,5,6,9,1,2,4,3/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:41NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s2s3;s5;s6;s1s3s4;s1;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s17s18;s19s20;s15;s16;s23s24;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5026.inp" -scrdir="/scratch/" chk=000035245.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035245 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 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 9 10 26 5 6 6 9 5 9 7 8 11 12 13 14 15 16 17 27 18 28 19 29 20 30 23 31 24 32 21 33 21 34 22 35 22 36 37 38 25 39 25 40 41 1.412 1.4073 1.0157 1.3395 1.3427 1.3428 1.3427 1.3395 1.3428 1.4469 1.4393 1.3948 1.3948 1.3987 1.3986 1.3964 1.3964 1.3949 1.0873 1.3949 1.0873 1.3949 1.0877 1.3948 1.0876 1.3949 1.0871 1.3948 1.085 1.3948 1.0862 1.3949 1.086 1.3947 1.0861 1.3949 1.0861 1.0861 1.0861 1.3948 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 5 6 5 2 2 4 2 2 3 5 5 11 6 6 13 1 1 3 1 1 15 7 7 17 7 7 18 8 8 19 8 8 20 10 10 23 10 10 24 11 11 21 12 12 21 13 13 22 14 14 22 17 17 18 19 19 20 15 15 25 16 16 25 23 23 24 1 1 1 2 3 4 5 5 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 10 26 26 6 9 9 4 7 7 3 8 8 11 12 12 13 14 14 3 4 4 15 16 16 17 27 27 18 28 28 19 29 29 20 30 30 23 31 31 24 32 32 21 33 33 21 34 34 22 35 35 22 36 36 18 37 37 20 38 38 25 39 39 25 40 40 24 41 41 132.585 112.4707 114.488 113.0889 113.375 113.0852 127.1942 116.4112 116.3945 126.6272 116.6822 116.6906 120.0029 119.9973 119.9998 120.2652 120.2728 119.462 116.6842 116.6864 126.6294 120.1014 120.1199 119.7787 120.0061 121.7617 118.2296 120.0011 121.768 118.2286 120.269 121.544 118.1846 120.2705 121.548 118.1789 120.115 120.6403 119.2447 120.1139 122.4123 117.4217 119.9931 120.024 119.9828 119.9966 120.0178 119.9855 119.9933 120.0247 119.9819 119.9972 120.0233 119.9794 120.0033 120.0032 119.9935 120.0081 120.0015 119.9905 119.9916 120.0111 119.9974 119.9935 120.0332 119.9706 120.0074 119.9997 119.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 26 26 9 9 26 26 6 6 5 5 9 9 6 6 9 9 5 5 2 2 4 4 2 2 3 3 5 5 12 12 5 5 11 11 6 6 14 14 6 6 13 13 1 1 16 16 1 1 15 15 7 7 27 27 7 7 28 28 8 8 29 29 8 8 30 30 10 10 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 9 9 9 9 10 10 10 10 5 5 6 6 6 6 9 9 5 5 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 3 4 3 4 15 16 15 16 4 7 3 8 2 8 1 4 2 7 1 3 11 12 11 12 13 14 13 14 17 27 17 27 18 28 18 28 19 29 19 29 20 30 20 30 23 31 23 31 24 32 24 32 21 33 21 33 21 34 21 34 22 35 22 35 22 36 22 36 25 39 25 39 25 40 25 40 18 37 18 37 17 37 17 37 20 38 20 38 19 38 19 38 24 41 24 41 23 41 23 41 -179.9566 0.0344 8.4056 -171.6035 -150.046 29.9201 21.462 -158.5719 0.0102 179.988 -0.0192 179.9785 0.0207 -179.9771 179.9767 -0.0132 -0.0041 -179.9819 -179.9842 0.0057 30.0 -150.0097 -150.0198 29.9706 -29.996 149.9862 150.0019 -30.0158 179.9929 0.5954 0.0026 -179.3949 -179.9884 0.5826 0.0019 -179.4271 179.9899 -0.5913 0.0075 179.4264 -179.98 -0.577 0.0024 179.4053 179.9619 0.0185 -0.0043 -179.9477 -179.9573 2.7379 0.0089 -177.2959 -0.0049 -179.8667 179.4137 -0.4481 -0.0042 -179.8837 179.4449 -0.4347 -0.007 179.8735 -179.4451 0.4354 -0.0127 179.8713 -179.4355 0.4485 -0.0003 179.978 179.9439 -0.0779 -0.0088 -179.405 177.4279 -1.9682 0.0026 -179.9884 179.8645 -0.1265 0.0019 179.9929 179.8815 -0.1275 -0.0034 -179.9944 -179.884 0.1251 0.0133 -179.9958 -179.8708 0.1201 0.0003 179.8682 -179.9779 -0.11 0.0042 -179.8637 179.4007 -0.4672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 246 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 41 41 41 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= 86478 LenC2= 13793 LenP2D= 43012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.42D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00449 0.00586 0.01591 0.01672 0.01942 0.01956 0.01989 0.02101 0.02119 0.02124 0.02135 0.02141 0.02146 0.02150 0.02151 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02161 0.02183 0.02244 0.02252 0.02444 0.02476 0.02496 0.03245 0.04434 0.04954 0.13724 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16011 0.16014 0.16100 0.16436 0.21926 0.22000 0.22001 0.22002 0.22005 0.22131 0.23328 0.23424 0.23517 0.23702 0.24888 0.24986 0.25002 0.25009 0.25120 0.25455 0.27735 0.28159 0.34799 0.35088 0.35106 0.35150 0.35183 0.35256 0.35260 0.35265 0.35267 0.35268 0.35269 0.35271 0.35277 0.35290 0.35470 0.38144 0.39120 0.40931 0.41987 0.42135 0.42203 0.42262 0.42306 0.42626 0.44072 0.45040 0.45966 0.46186 0.46241 0.46300 0.46443 0.46480 0.46486 0.46491 0.46528 0.46554 0.46748 0.48779 0.51154 0.52261 0.54422 0.55915 0.56999 0.59101 0.61949 RFO step: Lambda=-3.40598855D-08. 1 2 0.00079797 0.00000043 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.60745 2.68230 1.93583 2.58802 2.60380 2.57781 2.61037 2.59727 2.58620 2.80649 2.80523 2.68516 2.68400 2.68423 2.68487 2.68958 2.68404 2.66371 2.06674 2.66366 2.06619 2.66414 2.06683 2.66350 2.06725 2.66148 2.07453 2.66685 2.06038 2.67505 2.07027 2.67517 2.07022 2.67489 2.07029 2.67585 2.07038 2.07097 2.07107 2.67373 2.07024 2.67108 2.07111 2.06921 2.30452 1.94720 2.03146 2.02856 2.01598 2.00833 2.17009 2.05702 2.05608 2.16207 2.05803 2.06308 2.09483 2.10580 2.08256 2.09634 2.10154 2.08530 1.97937 2.12248 2.18134 2.03548 2.16255 2.08515 2.09897 2.06523 2.11898 2.09983 2.07203 2.11133 2.09767 2.06607 2.11945 2.09759 2.06871 2.11688 2.10113 2.09076 2.09130 2.08446 2.07478 2.12394 2.09727 2.09205 2.09386 2.09666 2.09226 2.09426 2.09695 2.09255 2.09369 2.09695 2.09255 2.09369 2.09108 2.09617 2.09593 2.09191 2.09582 2.09546 2.10019 2.08514 2.09785 2.11644 2.07575 2.09099 2.07899 2.10073 2.10346 -3.14003 0.00212 0.00192 -3.13911 -3.13659 0.00562 0.00463 -3.13634 0.00031 3.14158 -0.00107 3.14098 0.00060 -3.14145 -3.14031 0.00069 0.00081 -3.14045 3.13961 -0.00135 0.00744 -3.13400 -3.13446 0.00728 0.00462 -3.13700 -3.13654 0.00502 -3.14155 0.00045 -0.00011 -3.14129 3.14150 0.00066 0.00005 -3.14078 -3.14154 0.00022 0.00008 -3.14134 3.14130 -0.00023 -0.00032 3.14133 -3.14134 0.00064 -0.00033 -3.14154 3.14139 0.00035 0.00044 -3.14061 0.00005 -3.14146 3.14122 -0.00029 0.00006 -3.14122 3.14088 -0.00040 0.00021 -3.14143 -3.14156 -0.00002 0.00028 -3.14141 -3.14138 0.00012 -0.00004 -3.14129 3.14117 -0.00008 -0.00017 -3.14149 3.14086 -0.00046 0.00007 -3.14157 3.14157 -0.00006 -0.00012 3.14151 3.14116 -0.00039 -0.00025 3.14129 3.14138 -0.00026 0.00001 -3.14153 -3.14149 0.00015 0.00031 -3.14149 3.14155 -0.00025 -0.00020 -3.14158 3.14111 -0.00027 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00004 0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00006 0.00006 0.00000 0.00000 -0.00007 2.60747 2.68223 1.93584 2.58802 2.60384 2.57785 2.61029 2.59737 2.58625 2.80651 2.80517 2.68513 2.68397 2.68420 2.68484 2.68956 2.68406 2.66375 2.06674 2.66371 2.06619 2.66418 2.06683 2.66354 2.06724 2.66151 2.07454 2.66684 2.06039 2.67507 2.07028 2.67517 2.07023 2.67490 2.07030 2.67587 2.07039 2.07097 2.07107 2.67371 2.07026 2.67113 2.07111 2.06921 2.30447 1.94710 2.03162 2.02855 2.01600 2.00827 2.17012 2.05701 2.05606 2.16205 2.05806 2.06307 2.09480 2.10585 2.08254 2.09636 2.10156 2.08527 1.97932 2.12248 2.18138 2.03550 2.16258 2.08511 2.09899 2.06536 2.11883 2.09984 2.07213 2.11122 2.09769 2.06619 2.11930 2.09762 2.06883 2.11674 2.10115 2.09080 2.09124 2.08449 2.07487 2.12382 2.09728 2.09199 2.09392 2.09668 2.09218 2.09432 2.09697 2.09247 2.09374 2.09697 2.09247 2.09374 2.09104 2.09618 2.09597 2.09185 2.09585 2.09549 2.10023 2.08508 2.09788 2.11645 2.07571 2.09102 2.07894 2.10073 2.10351 -3.14086 0.00121 0.00169 -3.13943 -3.13599 0.00630 0.00461 -3.13629 0.00018 -3.14127 -0.00081 3.14102 0.00034 -3.14148 -3.14027 0.00082 0.00083 -3.14091 3.13969 -0.00137 0.00642 -3.13498 -3.13503 0.00675 0.00481 -3.13686 -3.13656 0.00495 -3.14150 0.00048 -0.00009 -3.14130 3.14144 0.00059 0.00003 -3.14081 3.14153 0.00011 0.00001 -3.14140 3.14138 -0.00018 -0.00029 3.14133 -3.14128 0.00072 -0.00035 -3.14154 3.14133 0.00010 0.00046 -3.14078 0.00006 -3.14148 3.14125 -0.00029 0.00007 -3.14122 3.14089 -0.00039 0.00025 -3.14135 -3.14152 0.00006 0.00029 -3.14135 -3.14133 0.00022 0.00000 -3.14130 3.14118 -0.00011 -0.00022 -3.14147 3.14101 -0.00024 0.00004 3.14155 3.14158 -0.00010 -0.00010 3.14157 3.14119 -0.00033 -0.00025 3.14130 3.14135 -0.00028 -0.00002 -3.14158 -3.14157 0.00006 0.00025 -3.14149 3.14154 -0.00019 -0.00014 -3.14159 3.14111 -0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.004460 0.000798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.285776e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 9 10 26 5 6 6 9 5 9 7 8 11 12 13 14 15 16 17 27 18 28 19 29 20 30 23 31 24 32 21 33 21 34 22 35 22 36 37 38 25 39 25 40 41 1.3798 1.4194 1.0244 1.3695 1.3779 1.3641 1.3813 1.3744 1.3686 1.4851 1.4845 1.4209 1.4203 1.4204 1.4208 1.4233 1.4203 1.4096 1.0937 1.4095 1.0934 1.4098 1.0937 1.4095 1.0939 1.4084 1.0978 1.4112 1.0903 1.4156 1.0955 1.4156 1.0955 1.4155 1.0956 1.416 1.0956 1.0959 1.096 1.4149 1.0955 1.4135 1.096 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 9 9 10 5 6 5 2 2 4 2 2 3 5 5 11 6 6 13 1 1 3 1 1 15 7 7 17 7 7 18 8 8 19 8 8 20 10 10 23 10 10 24 11 11 21 12 12 21 13 13 22 14 14 22 17 17 18 19 19 20 15 15 25 16 16 25 23 23 24 1 1 1 2 3 4 5 5 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 10 26 26 6 9 9 4 7 7 3 8 8 11 12 12 13 14 14 3 4 4 15 16 16 17 27 27 18 28 28 19 29 29 20 30 30 23 31 31 24 32 32 21 33 33 21 34 34 22 35 35 22 36 36 18 37 37 20 38 38 25 39 39 25 40 40 24 41 41 132.0393 111.5665 116.3942 116.2278 115.5069 115.069 124.337 117.8583 117.8047 123.8777 117.9164 118.2059 120.0251 120.6533 119.3217 120.1115 120.4095 119.479 113.4094 121.6091 124.9815 116.6246 123.9051 119.4703 120.2623 118.3292 121.4085 120.3113 118.7187 120.97 120.1875 118.377 121.4355 120.1833 118.5283 121.2884 120.3858 119.7918 119.8224 119.4309 118.8763 121.6928 120.1647 119.8657 119.9696 120.13 119.8778 119.9922 120.1463 119.8944 119.9593 120.1465 119.8942 119.9593 119.8101 120.1017 120.0882 119.8573 120.0816 120.061 120.3323 119.4697 120.198 121.2634 118.9315 119.8051 119.1174 120.3632 120.5194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 26 26 9 9 26 26 6 6 5 5 9 9 6 6 9 9 5 5 2 2 4 4 2 2 3 3 5 5 12 12 5 5 11 11 6 6 14 14 6 6 13 13 1 1 16 16 1 1 15 15 7 7 27 27 7 7 28 28 8 8 29 29 8 8 30 30 10 10 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 9 9 9 9 10 10 10 10 5 5 6 6 6 6 9 9 5 5 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 3 4 3 4 15 16 15 16 4 7 3 8 2 8 1 4 2 7 1 3 11 12 11 12 13 14 13 14 17 27 17 27 18 28 18 28 19 29 19 29 20 30 20 30 23 31 23 31 24 32 24 32 21 33 21 33 21 34 21 34 22 35 22 35 22 36 22 36 25 39 25 39 25 40 25 40 18 37 18 37 17 37 17 37 20 38 20 38 19 38 19 38 24 41 24 41 23 41 23 -179.9107 0.1217 0.1099 -179.8577 -179.7135 0.322 0.2652 -179.6993 0.018 -180.0008 -0.0613 179.965 0.0344 -179.9919 -179.9267 0.0396 0.0466 -179.9346 179.8862 -0.0775 0.4263 -179.5651 -179.5913 0.4173 0.2647 -179.737 -179.7106 0.2877 -179.9977 0.0257 -0.0062 -179.9828 179.9945 0.0378 0.0031 -179.9537 180.0028 0.0128 0.0045 -179.9854 179.9832 -0.0131 -0.0185 179.9852 -179.9853 0.0368 -0.0191 -179.997 179.9886 0.0198 0.025 -179.9437 0.0028 -179.9924 179.9787 -0.0165 0.0035 -179.9788 179.9592 -0.0231 0.012 -179.9905 -179.9984 -0.0009 0.016 -179.9894 -179.9878 0.0068 -0.0024 -179.9826 179.9755 -0.0047 -0.0098 -179.994 179.958 -0.0262 0.0038 180.0014 179.9989 -0.0034 -0.0069 179.9955 179.9754 -0.0223 -0.0146 179.9826 179.9879 -0.0149 0.0005 -179.9966 -179.9941 0.0088 0.0177 -179.9944 179.9977 -0.0144 -0.0116 -179.9995 179.9724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2514999999998 AuxInfo=1/0/N:21,22,25,17,18,19,20,23,24,11,12,13,14,15,16,7,8,10,5,6,9,1,2,4,3/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:41NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s2s3;s5;s6;s1s3s4;s1;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s17s18;s19s20;s15;s16;s23s24;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.093112 0.000000 2.345081 2.399477 0.000000 2.345222 2.399586 2.399464 0.000000 3.532759 1.339511 2.673627 1.339527 0.000000 3.538245 1.342713 1.342834 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6.549061 2.827638 1.409546 7.480731 8.621937 7.913469 5.581312 2.449555 0.000000 7.206177 4.251993 4.898416 6.476537 5.621153 3.811032 6.472871 2.453377 6.108929 8.589774 6.148853 7.875708 1.409803 2.828557 9.539600 9.218779 7.323022 8.821637 0.000000 6.351010 4.906357 4.257858 6.488104 6.116327 3.813413 7.351931 2.453324 5.638243 7.765190 7.480403 8.621595 2.828466 1.409466 8.406411 8.717930 8.820819 9.806354 2.450378 0.000000 7.472921 5.104042 7.067195 5.113527 4.322091 6.443955 2.836975 7.483072 6.436583 7.711532 2.448682 2.448286 7.339460 8.843691 9.109769 6.860379 1.415574 1.415640 8.584134 9.898934 0.000000 7.348470 5.109798 5.109372 7.074877 6.440492 4.319378 7.482291 2.834919 6.446360 8.766252 7.339381 8.843311 2.448579 2.448732 9.540567 9.583120 8.583397 9.898908 1.415489 1.416001 9.787959 0.000000 3.721836 7.662708 6.019524 5.451612 6.825714 7.261600 7.654488 8.457023 4.995159 2.457052 9.061774 7.275403 9.747644 8.505460 1.408393 2.834505 9.983724 8.397788 10.907498 9.814680 9.693205 10.941692 0.000000 3.773154 6.770652 5.871657 4.346761 5.626808 6.819411 6.043842 8.229410 4.542821 2.445152 7.456584 5.331002 9.313401 8.680457 2.814001 1.411235 8.147635 6.263648 10.629867 10.080455 7.632510 10.978415 2.438462 0.000000 4.260073 7.796680 6.534936 5.421443 6.765086 7.642921 7.336915 8.967923 5.320902 2.842850 8.757158 6.711307 10.160245 9.221287 2.449111 2.461693 9.513992 7.674951 11.412328 10.586003 9.038364 11.608477 1.414879 1.413475 0.000000 1.024397 4.540176 2.326578 3.256638 4.311250 3.686466 5.660090 4.643202 1.998092 2.087314 6.828380 6.053575 6.013383 4.563710 2.537548 3.392397 8.094153 7.452948 7.059405 5.875495 8.369757 7.005050 3.943419 4.532459 4.766482 0.000000 6.264899 2.453874 4.865065 4.065373 2.702429 3.771774 2.165646 4.382064 4.913990 7.113188 1.093670 3.433685 3.960632 5.801248 8.496953 6.892109 2.188562 3.921060 5.147142 6.665661 3.448848 6.394974 9.509255 8.116806 9.350971 6.862261 0.000000 4.440612 4.078536 4.908327 2.481188 2.721602 4.958084 2.169143 6.385171 3.797746 4.372396 3.436262 1.093381 6.914644 7.449346 5.729929 3.418094 3.920171 2.183677 8.323124 8.771425 3.445441 9.160045 6.248654 4.242914 5.630383 5.438718 4.324097 0.000000 6.221766 2.458814 4.057764 4.876208 3.770127 2.704198 4.382660 2.165773 4.919434 7.475410 3.961018 5.801539 1.093717 3.435502 8.640460 7.815198 5.146441 6.666106 2.189089 3.921924 6.395160 3.449001 9.912387 9.206496 10.175206 6.384323 2.963122 6.365203 0.000000 4.276313 4.079431 2.477592 4.906698 4.949603 2.713460 6.378441 2.167920 3.804510 5.668058 6.909464 7.443882 3.436724 1.093939 6.230353 6.728520 8.317708 8.766326 3.922286 2.187425 9.155248 3.448470 7.638580 8.045928 8.456754 3.710551 6.360369 7.354078 4.323595 0.000000 2.623923 6.698906 4.608575 4.942564 6.216575 5.959964 7.377479 6.920682 3.993789 2.187108 8.684776 7.410644 8.300388 6.710128 1.097792 3.450833 9.826087 8.721666 9.314570 7.932340 9.846958 9.156777 2.174060 3.911792 3.442016 2.289454 8.887804 6.552106 8.663136 5.746661 0.000000 2.747727 4.672326 4.244931 2.259706 3.461430 4.930829 3.881285 6.400884 2.866406 2.168367 5.300985 3.351568 7.345863 7.086246 3.438020 1.090308 6.096374 4.507540 8.710871 8.493091 5.772309 9.221754 3.924685 2.190226 3.456529 3.755302 5.928716 2.334141 7.129285 6.652929 4.343263 0.000000 8.254149 4.886070 7.226113 5.875092 4.689257 6.247878 3.446183 6.902101 7.002607 8.824216 2.173728 3.922458 6.358712 8.322489 10.247128 8.250444 1.095541 3.442630 7.394310 9.135608 2.180242 8.730702 11.049401 9.240909 10.603651 9.000300 2.525129 5.015703 5.292334 8.878423 10.816125 7.177328 0.000000 6.957945 5.873672 7.250168 4.903100 4.696411 7.027402 3.446067 8.321772 6.260247 6.792374 3.923149 2.173805 8.524901 9.546104 8.082475 5.656484 3.442744 1.095511 9.880407 10.772308 2.180520 10.926211 8.386501 6.098604 7.504451 7.956343 5.016551 2.517950 7.737770 9.613864 8.978770 4.647885 4.348510 0.000000 8.172071 4.892568 5.869552 7.237355 6.246867 4.689714 6.904050 3.445453 7.011125 9.532350 6.361068 8.324034 2.174248 3.924107 10.537158 10.075150 7.395720 9.137530 1.095551 3.443257 8.732653 2.180063 11.888993 11.484481 12.331639 8.085615 5.294651 8.884409 2.526299 5.017826 10.355387 9.494055 7.303828 10.220791 0.000000 6.797853 5.879992 4.903563 7.255907 7.024257 4.693310 8.320795 3.445511 6.272628 8.181445 8.524785 9.546212 3.924064 2.173981 8.657108 9.250392 9.879812 10.772697 3.443219 1.095598 10.926537 2.180563 10.058047 10.569052 10.945990 6.180862 7.737493 9.619583 5.017508 2.523690 8.057975 9.137380 10.219047 11.711448 4.348555 0.000000 8.523650 6.173673 8.163089 6.183974 5.417999 7.523747 3.932884 8.524566 7.517872 8.692483 3.441323 3.440950 8.303782 9.899300 10.073288 7.761583 2.181966 2.181881 9.501504 10.921211 1.095909 10.746971 10.579655 8.423607 9.836844 9.436522 4.357544 4.353023 7.320372 10.236771 10.849099 6.684365 2.512480 2.512682 9.571629 11.961364 0.000000 8.393468 6.179510 6.180150 8.170830 7.520442 5.415340 8.524090 3.930882 7.527830 9.812813 8.304096 9.899092 3.441221 3.441164 10.538169 10.660886 9.501161 10.921407 2.181718 2.181957 10.747270 1.095962 11.944049 12.051795 12.651800 8.000825 7.320644 10.241646 4.357760 4.356548 10.102024 10.314334 9.570111 11.961264 2.511924 2.512118 11.677565 0.000000 4.586667 8.625608 6.833326 6.483283 7.853526 8.125642 8.729019 9.239527 5.919315 3.445789 10.130827 8.370590 10.572716 9.154918 2.168382 3.930003 11.072028 9.489930 11.673385 10.408369 10.788516 11.603423 1.095526 3.435407 2.182055 4.621401 10.548182 7.343735 10.808405 8.220969 2.493299 5.020134 12.134438 9.459884 12.684538 10.551256 11.671689 12.569517 0.000000 4.664814 7.178866 6.605091 4.773913 5.927637 7.416892 6.077906 8.871151 5.234594 3.433600 7.447148 5.141244 9.856143 9.448288 3.909973 2.165462 7.958676 5.860485 11.213366 10.856837 7.268312 11.670584 3.433427 1.095982 2.176946 5.504145 8.222908 4.057817 9.637507 8.891377 5.007765 2.514438 9.052102 5.519543 12.007794 11.411737 7.954518 12.757001 4.344770 0.000000 5.354881 8.835141 7.628547 6.436526 7.757901 8.724619 8.227429 10.059312 6.403413 3.937824 9.640274 7.482891 11.241515 10.313996 3.442046 3.452702 10.307557 8.327370 12.501644 11.675642 9.722056 12.703336 2.183369 2.183770 1.094978 5.840403 10.291360 6.390063 11.233167 9.539841 4.346692 4.363114 11.402541 8.031654 13.414283 12.021124 10.449412 13.745844 2.519407 2.514309 0.000000 0.2354372 0.1462562 0.0902145 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= 265 266 266 266 266 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 86478 LenC2= 13651 LenP2D= 42388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.80D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 264 265 266 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1027.09743724731 -1027.18500563407 -0.087568386755 -1027.41895921941 -0.233953585345 -1027.43611686773 -0.017157648315 -1027.46417921941 -0.028062351686 -1027.46655809801 -0.002378878594 -1027.46687605528 -0.000317957274 -1027.46690355544 -0.000027500159 -1027.46695441935 -0.000050863911 -1027.46695371867 0.000000700682 -1027.46695496603 -0.000001247365 -1027.46695504367 -0.000000077634 -1027.46695508823 -0.000000044558 -1027.46695508992 -0.000000001697 -1027.46695509005 -0.000000000130 -1027.46695509007 -0.000000000013 -1027.46695509009 -0.000000000026 -1027.46695509 17 1.023979319267e+03 -6.203939856964e+03 2.245194200762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 4160749568 MDV= 3364343761 LenX= 3364343761 LenY= 3364263796 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.35834147e-02 -2.02329598e-01 2.47887950e-02 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 7 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 0.028225165 -0.005932686 0.004574878 0.011145666 0.007014921 -0.003567970 -0.002081602 -0.018599104 0.001760011 -0.010780347 0.002242442 0.000037339 -0.009578581 0.029133891 0.000663633 0.019073047 -0.011081253 -0.000504101 -0.000958983 0.001372748 0.000330011 0.010606561 -0.004413181 0.000160140 -0.057603432 -0.031963501 -0.002442827 0.014346705 0.016817336 -0.001493078 0.013471206 0.009427866 -0.007027909 -0.016328603 0.002611866 0.007309974 0.007402710 0.012186768 -0.006066021 -0.000541208 -0.014180775 0.005979460 0.001500323 -0.013829376 0.005976697 -0.006168144 0.017004160 -0.013057890 0.006715259 0.005475218 -0.004661968 -0.008374606 0.001867624 0.004687315 0.005350860 0.006035431 -0.004351806 0.000934823 -0.008197879 0.004243889 -0.003055061 0.013772946 0.000493802 0.013492538 -0.004380963 0.000080776 -0.003682954 -0.006900477 0.002031559 -0.002080023 0.003644254 -0.001845328 -0.016699062 0.001706764 0.000931682 0.006417663 -0.006445720 -0.000248530 0.003069132 -0.006669524 0.000285734 0.000013690 -0.007421961 -0.000428714 -0.006217021 0.003553152 0.000530750 -0.007101547 0.000684595 -0.000274019 0.004311542 -0.004795613 0.003105396 0.007227740 0.000957538 0.002225704 0.003992303 0.004082844 -0.002827833 -0.005357450 0.001821762 0.003161801 0.004274826 0.003747897 -0.002861222 0.001373912 -0.005534818 0.002901916 -0.001444359 0.006774362 0.000285009 0.006616870 -0.002070268 0.000044695 -0.002934542 -0.004972585 0.002571181 -0.001889512 0.005136125 -0.002961907 -0.006685508 0.000317176 0.000247772 0.057603432 0.009746113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.49628731810 -1027.49631284444 -0.000025526335 -1027.49631293015 -0.000000085714 -1027.49631293480 -0.000000004650 -1027.49631295363 -0.000000018830 -1027.49631295383 -0.000000000200 -1027.49631295388 -0.000000000049 -1027.49631295387 0.000000000008 -1027.49631295 8 1.022336532421e+03 -6.133564292672e+03 2.210928838815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 4160749568 MDV= 3364343761 LenX= 3364343761 LenY= 3364263796 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 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 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|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|40 H 1S|2S|41 H 1S|2S 1.15909 0.83116 0.82308 0.73937 0.97506 0.99042 1.16828 0.07919 0.17962 0.45799 1.15971 0.83025 0.88127 0.76199 1.04796 1.01227 0.88023 0.13203 0.07626 0.30536 1.15969 0.83031 0.87979 0.75471 0.91828 1.13156 0.89525 -0.07449 0.30529 0.31192 1.15968 0.83030 0.87998 0.75000 1.12215 0.93066 0.89874 0.26374 -0.04893 0.31438 1.17447 0.81391 0.78344 0.35433 0.86194 0.93612 0.73557 0.21045 -0.07765 0.21046 1.17446 0.81391 0.78278 0.35567 0.93040 0.86543 0.73894 -0.03447 0.20372 0.21072 1.17435 0.81380 0.75374 0.48742 0.92891 0.89350 0.78557 -0.25365 -0.09122 0.22167 1.17435 0.81380 0.75371 0.48489 0.89624 0.92624 0.78553 -0.10854 -0.23913 0.22246 1.17437 0.81423 0.78054 0.24023 0.87500 0.88154 0.79141 0.11971 0.17737 0.18460 1.17439 0.81409 0.76564 0.31205 0.80518 0.95804 0.80735 -0.10044 -0.19811 0.19851 1.17440 0.81396 0.75549 0.56480 0.95207 0.92179 0.73103 0.19123 0.02181 0.22296 1.17439 0.81394 0.75534 0.55822 0.93284 0.93762 0.73572 0.14019 0.06092 0.22678 1.17440 0.81396 0.75539 0.56320 0.91664 0.95706 0.73148 0.02028 0.19395 0.22428 1.17440 0.81398 0.75502 0.55740 0.94584 0.92663 0.73392 0.09139 0.12421 0.22598 1.17434 0.81411 0.74743 0.55271 0.92465 0.90840 0.79347 0.13115 0.14191 0.26531 1.17434 0.81403 0.75273 0.54466 0.92455 0.93474 0.76852 0.00498 0.16715 0.24040 1.17441 0.81412 0.75396 0.52938 0.92653 0.92674 0.75375 0.05371 0.05169 0.24818 1.17441 0.81412 0.75392 0.52964 0.93645 0.91651 0.75419 0.12457 -0.01694 0.24737 1.17441 0.81412 0.75399 0.52874 0.93115 0.92198 0.75375 0.08300 0.02220 0.24843 1.17441 0.81412 0.75397 0.52950 0.91405 0.93870 0.75393 -0.03903 0.14431 0.24845 1.17444 0.81414 0.75884 0.52900 0.91399 0.94057 0.73848 -0.02421 0.14324 0.24002 1.17444 0.81414 0.75883 0.52795 0.93842 0.91582 0.73878 0.13037 -0.01046 0.24046 1.17442 0.81416 0.75696 0.51456 0.91416 0.93557 0.75326 -0.00158 0.09482 0.24210 1.17442 0.81411 0.75544 0.53390 0.92070 0.93341 0.74803 0.01061 0.08081 0.24775 1.17440 0.81419 0.75372 0.52916 0.93720 0.90493 0.76593 0.14912 -0.02154 0.25001 0.48998 0.18006 0.51138 0.21827 0.51371 0.23072 0.51147 0.21848 0.51208 0.21849 0.51563 0.26037 0.50861 0.19300 0.51579 0.25506 0.51584 0.25529 0.51583 0.25532 0.51590 0.25574 0.51565 0.25377 0.51570 0.25412 0.51594 0.25667 0.51594 0.25982 0.51561 0.25489 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 N 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 -0.403263 -0.087331 -0.112312 -0.100709 -0.003031 -0.041564 0.285910 0.290452 -0.038982 0.463284 -0.349537 -0.335961 -0.350640 -0.348764 -0.453488 -0.326105 -0.232454 -0.234237 -0.231752 -0.232411 -0.228496 -0.228744 -0.198433 -0.219178 -0.257130 0.329961 0.270356 0.255565 0.270054 0.269430 0.223992 0.298398 0.229147 0.228863 0.228851 0.228362 0.230584 0.230184 0.227387 0.224242 0.229499 0.00000 -5.86610275e-02 -2.21380607e-01 1.13936900e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1491 -0.5627 0.0290 0.5828 -121.5327 -117.4281 -154.8717 -0.1446 -0.5638 -1.5830 9.7448 13.8494 -23.5942 -0.1446 -0.5638 -1.5830 36.3671 14.4184 -1.3205 -9.6377 -19.3218 0.1593 6.0529 -3.0483 -0.9176 1.1445 -8094.7713 -5014.8531 -183.3141 -129.2706 48.3260 -56.6526 64.8968 86.2577 134.9959 -2211.9560 -1811.9514 -1142.0108 17.0120 13.6330 -28.4681 0 -1027.496313 5.059E-9 1.803E-5 7.2450351,10.296707,-17.5417421,-0.1074876,-0.419138,-1.176895 C01 [X(C21H16N4)] -0.058661 -0.2213806 0.0113937 @ -0.000035543 -0.000021977 -0.000027415 0.000012747 0.000016939 -0.000027338 -0.000059340 -0.000007364 -0.000006512 -0.000066965 0.000017806 -0.000013207 0.000031796 0.000012071 0.000043847 0.000046112 0.000007083 0.000029522 -0.000014859 0.000019889 -0.000017874 -0.000004515 -0.000000170 -0.000006219 0.000053038 -0.000050252 0.000012214 0.000032640 0.000003979 0.000022953 -0.000014766 -0.000038942 0.000000687 0.000014702 -0.000035404 0.000000337 -0.000038661 -0.000002414 0.000000986 -0.000024048 0.000029977 -0.000003856 0.000018121 0.000007346 -0.000002630 -0.000004277 -0.000007406 -0.000016651 -0.000005735 0.000014632 0.000001037 0.000002013 0.000027053 0.000000022 0.000016209 -0.000002635 -0.000000319 0.000019350 0.000001846 0.000004810 -0.000014690 0.000005098 -0.000001088 0.000012270 0.000002458 -0.000000846 -0.000010009 0.000013892 0.000002629 0.000019583 0.000010080 0.000005227 -0.000014199 -0.000027820 -0.000004399 0.000023786 0.000001583 -0.000004675 0.000003765 0.000014712 0.000003125 -0.000008688 0.000004703 -0.000001761 0.000012877 0.000008738 -0.000000821 0.000012335 -0.000007799 0.000000132 0.000001248 -0.000009229 0.000000304 -0.000006496 0.000005788 0.000007945 0.000002566 -0.000001978 -0.000000628 -0.000012273 -0.000010221 0.000002146 -0.000003610 0.000015848 0.000002072 -0.000004124 -0.000001071 -0.000002529 -0.000005639 0.000002676 0.000003012 0.000004538 0.000006006 0.000001565 0.000006549 -0.000014641 -0.000002079 0.000002645 -0.000000827 -0.000004513 -0.000000451 -0.000010055 0.000000789 308.2514999999998 AuxInfo=1/0/N:21,22,25,17,18,19,20,23,24,11,12,13,14,15,16,7,8,10,5,6,9,1,2,4,3/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:41NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s2s3;s5;s6;s1s3s4;s1;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s17s18;s19s20;s15;s16;s23s24;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000035245 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2514999999998 0 1 AuxInfo=1/0/N:21,22,25,17,18,19,20,23,24,11,12,13,14,15,16,7,8,10,5,6,9,1,2,4,3/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:41NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s2s3;s5;s6;s1s3s4;s1;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s17s18;s19s20;s15;s16;s23s24;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6520.inp" -scrdir="/scratch/" chk=000035245-Freq.chk nprocshared=8 mem=31GB #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 000035245 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 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000035 0.040290 0.010889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.145681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1872.8025841151 282 664 282 85 85 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 41 41 41 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 0 308.2514999999998 AuxInfo=1/0/N:21,22,25,17,18,19,20,23,24,11,12,13,14,15,16,7,8,10,5,6,9,1,2,4,3/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:41NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s2s3;s5;s6;s1s3s4;s1;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s17s18;s19s20;s15;s16;s23s24;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.106220 0.000000 2.307915 2.419666 0.000000 2.399218 2.426531 2.439000 0.000000 3.606575 1.369522 2.745189 1.374415 0.000000 3.545708 1.377871 1.364118 2.755567 2.332816 0.000000 4.846624 2.445822 4.230298 2.449262 1.485130 3.693164 0.000000 4.752809 2.453038 2.445123 4.240004 3.691224 1.484462 4.898665 0.000000 1.379803 2.728946 1.381349 1.368559 2.314290 2.322024 3.677791 3.688655 0.000000 1.419410 5.205681 3.698663 3.049622 4.413290 4.860287 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4.958084 2.169143 6.385172 3.797747 4.372396 3.436262 1.093381 6.914644 7.449347 5.729929 3.418094 3.920171 2.183676 8.323124 8.771426 3.445441 9.160045 6.248654 4.242914 5.630383 5.438718 4.324098 0.000000 6.221766 2.458813 4.057763 4.876208 3.770127 2.704198 4.382659 2.165773 4.919434 7.475409 3.961018 5.801539 1.093718 3.435503 8.640459 7.815197 5.146441 6.666106 2.189090 3.921924 6.395159 3.449001 9.912386 9.206495 10.175206 6.384322 2.963122 6.365203 0.000000 4.276313 4.079431 2.477592 4.906699 4.949603 2.713460 6.378441 2.167920 3.804510 5.668058 6.909464 7.443882 3.436724 1.093939 6.230353 6.728519 8.317708 8.766325 3.922286 2.187425 9.155249 3.448470 7.638580 8.045929 8.456754 3.710551 6.360370 7.354078 4.323595 0.000000 2.623924 6.698906 4.608575 4.942564 6.216576 5.959964 7.377479 6.920683 3.993789 2.187108 8.684776 7.410645 8.300388 6.710128 1.097792 3.450833 9.826087 8.721665 9.314570 7.932341 9.846959 9.156777 2.174059 3.911792 3.442016 2.289454 8.887805 6.552106 8.663136 5.746661 0.000000 2.747727 4.672327 4.244931 2.259706 3.461430 4.930829 3.881285 6.400885 2.866407 2.168367 5.300985 3.351568 7.345864 7.086247 3.438020 1.090308 6.096374 4.507540 8.710871 8.493091 5.772309 9.221755 3.924685 2.190226 3.456529 3.755302 5.928717 2.334141 7.129285 6.652929 4.343264 0.000000 8.254149 4.886071 7.226113 5.875092 4.689257 6.247878 3.446183 6.902101 7.002607 8.824215 2.173728 3.922457 6.358712 8.322489 10.247128 8.250444 1.095541 3.442630 7.394310 9.135608 2.180242 8.730701 11.049401 9.240909 10.603651 9.000301 2.525129 5.015703 5.292333 8.878423 10.816125 7.177328 0.000000 6.957945 5.873672 7.250168 4.903100 4.696411 7.027402 3.446067 8.321772 6.260248 6.792374 3.923149 2.173805 8.524901 9.546105 8.082475 5.656484 3.442744 1.095511 9.880407 10.772308 2.180520 10.926211 8.386501 6.098604 7.504452 7.956343 5.016551 2.517950 7.737770 9.613864 8.978770 4.647885 4.348511 0.000000 8.172071 4.892568 5.869552 7.237356 6.246867 4.689714 6.904051 3.445453 7.011125 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0.000000 5.354882 8.835141 7.628548 6.436525 7.757902 8.724619 8.227429 10.059312 6.403414 3.937825 9.640275 7.482891 11.241516 10.313996 3.442046 3.452703 10.307558 8.327370 12.501644 11.675643 9.722057 12.703337 2.183369 2.183770 1.094978 5.840404 10.291361 6.390063 11.233167 9.539842 4.346692 4.363114 11.402542 8.031654 13.414284 12.021125 10.449413 13.745845 2.519407 2.514309 0.000000 C21H16N4 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 0 308.2514999999998 AuxInfo=1/0/N:21,22,25,17,18,19,20,23,24,11,12,13,14,15,16,7,8,10,5,6,9,1,2,4,3/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:41NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s2s3;s5;s6;s1s3s4;s1;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s17s18;s19s20;s15;s16;s23s24;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2354372 0.1462562 0.0902145 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= 86478 LenC2= 13651 LenP2D= 42388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.80D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 264 264 265 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1027.15513743169 -1027.21555060806 -0.060413176371 -1027.43880245674 -0.223251848685 -1027.44363699411 -0.004834537365 -1027.49276397485 -0.049126980744 -1027.49560473418 -0.002840759326 -1027.49612731852 -0.000522584342 -1027.49618173802 -0.000054419496 -1027.49618910821 -0.000007370193 -1027.49629529657 -0.000106188363 -1027.49629518602 0.000000110548 -1027.49629568220 -0.000000496179 -1027.49629579295 -0.000000110748 -1027.49629581811 -0.000000025158 -1027.49629581923 -0.000000001118 -1027.49629581931 -0.000000000082 -1027.49629581933 -0.000000000018 -1027.49629582 17 1.022336760590e+03 -6.133564864968e+03 2.210929224444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738724. IVT= 261616 IEndB= 261616 NGot= 4160749568 MDV= 3364343297 LenX= 3364343297 LenY= 3364263332 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489416. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.09D+03 1.77D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.39D+02 2.81D+00. 123 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 8.68D-01 7.91D-02. 123 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 4.23D-04 1.76D-03. 100 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.38D-07 3.51D-05. 21 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.38D-11 2.25D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.72D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 615 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.315 2.201 352.741 -0.150 0.120 94.210 781.151 -6.526 689.366 -0.416 0.347 143.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3178.800S Fri May 5 18:25:06 2017 -14.05063 -14.01034 -14.00906 -14.00314 -10.02071 -9.98989 -9.98901 -9.96081 -9.92211 -9.92129 -9.91531 -9.91460 -9.91377 -9.91225 -9.91199 -9.91149 -9.91127 -9.91091 -9.91082 -9.90937 -9.90929 -9.90913 -9.90881 -9.90591 -9.90242 -0.95391 -0.89088 -0.83837 -0.81686 -0.78039 -0.77942 -0.77135 -0.70174 -0.69485 -0.68420 -0.67979 -0.67945 -0.67761 -0.62075 -0.61611 -0.57128 -0.56643 -0.55347 -0.54898 -0.53429 -0.52699 -0.50617 -0.49659 -0.47276 -0.46512 -0.46028 -0.44078 -0.42418 -0.42072 -0.41223 -0.40104 -0.39656 -0.39616 -0.39030 -0.38728 -0.38069 -0.37700 -0.37510 -0.37333 -0.36670 -0.34563 -0.33114 -0.32765 -0.31740 -0.31312 -0.31303 -0.31151 -0.30584 -0.30330 -0.30002 -0.29874 -0.26581 -0.23207 -0.23135 -0.23018 -0.22630 -0.22480 -0.21904 -0.21343 -0.19518 -0.10213 -0.08420 -0.04342 -0.04092 -0.04041 -0.03869 -0.00886 -0.00565 0.05811 0.06003 0.07825 0.09389 0.10154 0.10511 0.10769 0.11969 0.12076 0.12466 0.12942 0.13031 0.13348 0.13534 0.13611 0.13870 0.14802 0.15651 0.15999 0.16777 0.17568 0.18795 0.19374 0.20356 0.20600 0.21242 0.21601 0.21903 0.22235 0.23085 0.23497 0.24124 0.24473 0.25277 0.26055 0.26658 0.26965 0.27262 0.28165 0.28219 0.28389 0.28674 0.29406 0.29909 0.31010 0.31207 0.31660 0.31814 0.32631 0.32662 0.32989 0.33105 0.33288 0.33321 0.34669 0.34800 0.35204 0.36106 0.36163 0.36619 0.37410 0.37501 0.37557 0.38240 0.38306 0.38503 0.38557 0.39641 0.39682 0.39731 0.40079 0.40211 0.40536 0.40788 0.41164 0.41287 0.42308 0.42396 0.43276 0.43716 0.44750 0.44960 0.45629 0.46232 0.46702 0.47023 0.48064 0.48859 0.49489 0.50126 0.51928 0.53456 0.54882 0.56982 0.57519 0.58728 0.59085 0.59509 0.60069 0.60975 0.62173 0.62514 0.62580 0.62960 0.63124 0.63687 0.65410 0.65509 0.66847 0.67924 0.70233 0.70613 0.71021 0.71715 0.72564 0.73347 0.76485 0.77192 0.82008 0.82862 0.84004 0.85390 0.89230 0.89598 0.89910 0.91508 0.92504 0.93145 0.93791 0.96237 0.97423 0.98248 0.98765 0.99128 0.99580 1.00420 1.02466 1.03262 1.06439 1.06606 1.08223 1.11818 1.12864 1.13097 1.13963 1.16170 1.18671 1.19271 1.20030 1.20712 1.22832 1.26892 1.28696 1.29144 1.33115 1.34967 1.38258 1.43158 1.45757 1.47275 1.49560 1.52221 1.55800 1.60003 22.26769 22.33086 22.38046 22.45389 22.49924 22.50404 22.54793 22.55316 22.55699 22.56259 22.59911 22.60069 22.63283 22.67248 22.68030 22.68169 22.68826 22.69169 22.76907 22.77673 22.78658 31.47443 31.50757 31.56801 31.59358 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 N 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 -0.403241 -0.087409 -0.112381 -0.100904 -0.002965 -0.041403 0.285941 0.290462 -0.038733 0.463345 -0.349526 -0.336027 -0.350675 -0.348737 -0.453435 -0.326237 -0.232471 -0.234231 -0.231755 -0.232451 -0.228530 -0.228732 -0.198447 -0.219152 -0.257144 0.329952 0.270333 0.255558 0.270049 0.269441 0.223991 0.298399 0.229147 0.228856 0.228844 0.228372 0.230594 0.230176 0.227391 0.224233 0.229505 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 N N N N C C C C C C C C C C C C C C C C C C C C C -0.073290 -0.087409 -0.112381 -0.100904 -0.002965 -0.041403 0.285941 0.290462 -0.038733 0.463345 -0.079193 -0.080469 -0.080625 -0.079296 -0.229445 -0.027837 -0.003324 -0.005375 -0.002911 -0.004080 0.002064 0.001444 0.028943 0.005080 -0.027639 0.00000 6.89794846e-02 -2.18593681e-01 -1.30453684e-03 4.30314543e+02 2.20142146e+00 3.52740733e+02 -1.50194023e-01 1.20492683e-01 9.42099816e+01 -7.0250 -6.4268 -0.0006 -0.0001 0.0005 1.4645 16.6895 32.2460 34.2094 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6282 32.2295 34.2013 38.7031 58.5893 71.0333 81.4033 107.5472 159.5363 173.9028 213.6262 228.8149 232.6819 247.7237 271.9656 276.2351 366.2865 403.2808 405.0932 408.1001 417.5566 444.1411 475.4228 508.7924 525.1954 590.7170 613.8181 614.7707 619.4407 631.5991 656.4186 663.7079 677.0410 694.2970 701.6227 703.4261 712.2943 723.6496 767.4056 777.7063 802.8415 804.2436 838.2257 841.8336 850.3467 861.5431 866.0406 908.9452 915.4392 953.3032 957.4254 960.3336 972.4632 985.4251 990.0215 991.5840 993.8559 998.4884 999.5576 1008.0593 1009.8506 1020.5490 1021.0610 1027.1200 1073.0523 1074.6615 1081.3187 1096.9030 1130.3413 1170.5177 1171.6220 1172.0207 1173.7131 1179.5090 1185.7940 1200.3480 1247.8955 1279.3292 1305.4001 1311.3492 1331.4112 1349.5789 1382.6964 1390.1052 1391.5572 1406.2001 1426.8546 1438.3029 1443.9993 1461.8207 1483.0433 1485.8413 1487.3655 1503.8988 1552.2337 1588.1173 1590.0693 1601.3023 1611.8243 1613.7597 1616.8464 3112.4088 3127.1181 3127.9369 3131.3510 3140.2967 3141.0337 3144.3656 3155.3293 3156.5653 3165.9119 3168.8340 3171.5234 3175.2438 3177.9086 3197.2194 3516.2528 3.7683 3.9005 3.8275 5.3615 5.5255 5.2204 5.7732 6.1699 5.1683 8.0909 6.2284 5.5224 5.5646 5.5831 4.7093 5.3058 7.8073 2.8288 2.8562 2.9230 7.0422 3.6826 3.5176 2.8399 7.6773 7.2023 6.5070 6.4648 6.5952 7.9708 7.0545 2.0947 4.7707 1.8548 1.8163 1.5572 7.5644 1.8066 1.7872 2.1925 2.3069 6.6305 3.2362 1.4966 6.3387 1.2498 1.2456 12.6156 1.4447 1.4531 1.4469 6.9720 1.3546 6.2387 6.2621 6.2433 1.3684 1.3364 1.3651 1.3337 1.3324 2.3136 2.2421 2.0337 1.7949 1.5389 1.6499 2.6862 3.5591 1.0652 1.0607 1.0574 1.1877 1.1242 1.1382 4.7990 2.9467 2.4430 1.4457 1.4102 1.5985 3.8559 5.7934 9.7693 9.5173 4.2203 2.8912 2.2816 2.5185 3.6893 3.0463 3.1587 2.7001 3.0298 3.5137 6.4341 6.5139 4.5626 6.1830 6.2372 6.1871 1.0885 1.0853 1.0854 1.0869 1.0896 1.0897 1.0934 1.0945 1.0949 1.0999 1.0947 1.0946 1.0985 1.0975 1.0942 1.0749 0.0006 0.0024 0.0026 0.0047 0.0112 0.0155 0.0225 0.0420 0.0775 0.1442 0.1675 0.1704 0.1775 0.2019 0.2052 0.2385 0.6172 0.2711 0.2761 0.2868 0.7234 0.4280 0.4684 0.4331 1.2477 1.4807 1.4445 1.4396 1.4910 1.8734 1.7909 0.5437 1.2884 0.5268 0.5268 0.4540 2.2612 0.5574 0.6201 0.7813 0.8761 2.5268 1.3397 0.6249 2.7005 0.5466 0.5504 6.1409 0.7133 0.7781 0.7814 3.7883 0.7548 3.5694 3.6163 3.6168 0.7964 0.7850 0.8036 0.7985 0.8006 1.4197 1.3772 1.2641 1.2177 1.0471 1.1366 1.9043 2.6792 0.8599 0.8579 0.8558 0.9640 0.9215 0.9429 4.0739 2.7036 2.3558 1.4515 1.4288 1.6695 4.1378 6.5258 11.1227 10.8584 4.9168 3.4681 2.7809 3.0940 4.6449 3.9475 4.1086 3.5194 4.0374 4.9881 9.5611 9.7034 6.8931 9.4642 9.5701 9.5297 6.2127 6.2532 6.2566 6.2791 6.3305 6.3345 6.3691 6.4204 6.4278 6.4955 6.4765 6.4870 6.5251 6.5305 6.5901 7.8306 0.0013 0.0011 0.1110 0.7733 0.0682 0.2732 0.9666 0.1028 1.3448 0.0006 0.4643 0.1805 0.5022 0.6571 1.1743 0.1486 2.2222 0.0016 0.0003 0.0051 1.3173 0.0019 9.8400 18.0711 1.7754 17.5153 0.9167 0.5527 9.2641 29.9823 2.1618 20.1596 0.0197 1.4884 151.6889 8.8328 2.7957 2.1896 22.9212 214.5469 0.8616 2.2520 0.7096 0.7222 3.3936 0.2356 0.0011 5.8790 12.0041 1.9502 6.5871 3.7523 0.0278 1.8738 0.9628 0.7517 0.6376 1.0375 0.3542 0.1003 1.1580 29.0362 17.1265 5.4242 14.8414 4.1778 9.2825 5.9218 7.2574 1.3593 1.4463 0.3123 58.0804 33.0442 3.5583 3.7661 10.9775 9.2965 5.9500 0.1782 39.6660 208.8549 148.4172 27.8178 77.8642 402.6980 341.6742 1.7822 31.1195 550.4780 240.1258 496.5749 15.8274 272.9478 622.7201 1.6222 4.6808 93.3901 22.6749 3.6748 31.1566 12.4597 0.0130 0.0223 0.6950 13.8834 14.6843 27.8852 32.6935 28.5069 32.0858 10.3605 12.6904 25.6287 14.0078 17.2012 35.8322 7 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 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 -0.17 0.00 0.00 -0.15 0.00 0.00 0.20 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 -0.23 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.28 0.00 0.00 0.33 0.00 0.00 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