Gaussian 09 GINC-KIMIK2065 CBGUSER 000282121 EM64L-G09RevD.01 25-Apr-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 280.1521999999998 0 1 AuxInfo=1/0/N:16,17,14,11,18,15,19,10,12,20,21,13,8,9,6,7,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,16.2,17.1,18.1/rA:37OOOO1O1NN2NNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s1;s2s10;s3s10;s1s2;s3s11;s6s12;s13;s13;s15;s7s18;s4s8s18;s5s9s19;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10711.inp" -scrdir="/scratch/" chk=000282121.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 000282121 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 2 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 10 13 11 13 12 14 20 21 7 15 33 19 20 34 35 21 36 37 11 12 22 14 23 15 24 16 17 25 26 18 27 28 29 30 31 32 19 20 21 1.4283 1.4585 1.4319 1.4606 1.4523 1.4557 1.2229 1.2257 1.3512 1.3957 1.0164 1.3709 1.3875 1.0224 1.0112 1.3846 1.0082 1.0097 1.5579 1.548 1.1072 1.5352 1.1052 1.4953 1.1201 1.5133 1.5118 1.1053 1.0998 1.4045 1.0977 1.0963 1.1012 1.1005 1.0952 1.1011 1.4324 1.4832 1.4884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 7 7 15 6 20 20 34 21 21 36 1 1 1 11 11 12 2 2 2 10 10 14 3 3 3 10 10 15 1 1 1 2 2 16 3 3 3 11 11 25 6 6 12 13 13 13 27 27 28 13 13 13 30 30 31 15 15 19 7 7 18 4 4 8 5 5 9 1 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 13 14 15 33 33 19 34 35 35 36 37 37 11 12 22 12 22 22 10 14 23 14 23 23 10 15 24 15 24 24 2 16 17 16 17 17 11 25 26 25 26 26 12 18 18 27 28 29 28 29 29 30 31 32 31 32 32 19 20 20 18 21 21 8 18 18 9 19 19 110.538 109.988 110.2844 111.9386 121.8478 126.1918 106.3076 121.6969 118.3644 115.4786 122.6713 119.5965 116.9514 104.9443 110.6364 105.001 105.4736 116.5569 113.8869 104.9892 110.9253 104.9073 105.6872 115.8064 114.1955 107.3582 107.3595 105.2095 113.3305 111.8048 111.2619 103.7847 110.3189 107.1254 110.4784 107.7309 116.578 107.8701 104.3807 107.2477 112.6541 113.3462 110.7498 121.9143 106.29 131.7898 111.0798 111.4251 111.5945 108.257 106.9984 107.2776 110.8689 112.5039 110.4045 107.6246 106.9753 108.2517 105.4707 124.4792 129.9097 109.9894 121.9176 128.0849 121.0389 122.0204 116.7994 120.2535 123.2442 116.4888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 13 13 13 11 11 11 14 14 14 12 12 12 15 33 7 7 33 33 6 6 34 34 35 35 36 36 37 37 1 1 1 12 12 12 22 22 22 1 1 1 11 11 11 22 22 22 2 2 2 10 10 10 23 23 23 3 3 10 10 24 24 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 6 6 12 12 15 15 20 20 15 15 19 19 7 7 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 10 10 10 13 13 13 11 11 11 13 13 13 12 12 12 14 14 14 7 7 15 15 15 15 19 19 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 12 22 2 16 17 10 14 23 1 16 17 10 15 24 11 25 26 19 19 12 18 12 18 18 21 4 18 4 18 5 19 5 19 2 14 23 2 14 23 2 14 23 3 15 24 3 15 24 3 15 24 3 25 26 3 25 26 3 25 26 6 18 6 18 6 18 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 19 20 19 20 7 21 7 21 4 8 4 8 5 9 5 9 13.3068 -99.9957 136.7141 -22.9121 95.4459 -136.7232 -16.1771 97.5294 -138.7002 24.0382 -94.2096 137.4141 18.7373 -103.4337 137.9647 -17.9598 -137.9895 104.4573 -0.4435 -178.8414 -179.1264 0.0925 -0.8127 178.4062 0.6203 -178.4273 166.0824 -18.1536 10.8557 -173.3803 -173.9338 7.3627 -4.3688 176.9277 1.763 -115.5745 116.932 118.6596 1.3222 -126.1714 -113.889 128.7736 1.28 101.101 -140.5231 -13.8031 -11.8647 106.5113 -126.7688 -140.9117 -22.5357 104.1842 -103.6048 11.0618 137.8092 9.6611 124.3277 -108.9249 138.1171 -107.2164 19.5311 -2.7821 178.2235 -121.1573 59.8483 111.8371 -67.1573 65.2947 -173.913 -54.0153 179.4689 -59.7388 60.1588 -57.141 63.6513 -176.451 85.5135 -153.91 -32.8582 -25.604 94.9725 -143.9757 -150.4003 -29.8238 91.228 0.2819 -175.7783 179.3926 3.3325 -0.566 178.4069 175.1994 -5.8277 37.1137 -138.6054 -137.9338 46.3471 145.6467 -35.6923 -33.2161 145.4449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10940 LenP2D= 35250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.03D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00298 0.00485 0.00612 0.00771 0.01073 0.01258 0.01363 0.01438 0.01476 0.01572 0.01818 0.01859 0.01877 0.01902 0.02111 0.02627 0.02967 0.03820 0.04082 0.04287 0.04473 0.04861 0.05099 0.05369 0.05761 0.05819 0.05836 0.05874 0.05901 0.06077 0.06243 0.06502 0.07950 0.08286 0.08763 0.09137 0.09451 0.10063 0.11123 0.11290 0.14404 0.14765 0.15688 0.15733 0.15846 0.15958 0.15991 0.15994 0.16003 0.16011 0.16043 0.16116 0.16235 0.18157 0.19766 0.20707 0.23304 0.24263 0.24460 0.24830 0.25003 0.25099 0.25562 0.26192 0.28369 0.29811 0.30890 0.31268 0.31472 0.31784 0.32803 0.33020 0.33109 0.33129 0.33291 0.33566 0.33597 0.33636 0.33721 0.33921 0.34090 0.34236 0.34377 0.34939 0.35397 0.35964 0.36419 0.38534 0.39047 0.39740 0.43603 0.44861 0.45082 0.45762 0.45960 0.46231 0.46885 0.47634 0.48150 0.50927 0.53478 0.80769 0.93027 0.99292 RFO step: Lambda=-9.23215855D-07. 1 2 3 0.00194968 0.00000293 0.00000000 0.00000197 0.00000059 0.00000059 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 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 2.77235 2.80833 2.77536 2.81985 2.82458 2.81603 2.41849 2.41710 2.59329 2.60646 1.92990 2.59965 2.58707 1.96860 1.92743 2.59243 1.93009 1.92430 2.96600 2.94376 2.07336 2.91215 2.08287 2.87068 2.08264 2.90388 2.88372 2.07966 2.09810 2.67831 2.08618 2.08655 2.08457 2.08129 2.08505 2.08449 2.73307 2.83221 2.82462 1.91499 1.89815 1.85995 1.99003 2.12289 2.16819 1.81518 2.11167 2.04462 2.12629 2.08555 2.07752 2.12011 1.83557 1.96034 1.86169 1.84227 2.01698 1.94641 1.84752 1.98306 1.85992 1.83699 1.97851 1.95759 1.84378 1.87604 1.88215 2.03076 1.89935 1.92491 1.82406 1.93651 1.88535 1.93452 1.88533 1.98969 1.86194 1.87303 1.91954 1.95546 1.93190 1.92009 2.06738 1.84918 2.36506 1.91241 1.91735 1.93591 1.89698 1.89774 1.90291 1.91533 1.92205 1.91915 1.90546 1.90165 1.89995 1.82796 2.12237 2.33119 1.94230 2.03846 2.30242 2.15009 2.08220 2.05085 2.12883 2.15709 1.99726 0.23715 -1.75791 2.38779 -0.40938 1.67652 -2.41392 -0.28436 1.72284 -2.39561 0.42618 -1.66106 2.43073 0.54998 -1.62921 2.57872 -0.55546 -2.65421 1.54056 0.00185 -3.07332 -3.10129 -0.01075 -0.02810 3.06244 0.00789 -3.13502 3.11784 -0.01434 0.01305 -3.11913 -3.14075 -0.00243 0.00056 3.13888 0.03010 -2.07493 2.06265 2.10601 0.00098 -2.14462 -2.01770 2.16046 0.01486 1.65994 -2.54382 -0.35706 -0.33101 1.74841 -2.34802 -2.53443 -0.45501 1.73175 -1.68120 0.36370 2.51394 0.33224 2.37713 -1.75581 2.49120 -1.74709 0.40315 -0.10247 3.10919 -2.16433 1.04733 1.94511 -1.12641 1.08976 -3.11056 -1.00557 3.10823 -1.09209 1.01290 -1.04337 1.03949 -3.13870 0.98138 3.07942 -1.11012 -0.98239 1.11564 -3.07390 -3.14080 -1.04277 1.05087 0.01438 -3.07307 3.09191 0.00446 -0.01425 3.12891 3.06368 -0.07634 0.02687 -3.12376 -3.04243 0.09013 3.12576 -0.01250 -0.01747 3.12745 -0.00008 -0.00002 0.00001 0.00000 0.00008 0.00006 0.00013 -0.00009 -0.00014 0.00010 0.00001 -0.00012 0.00006 0.00002 0.00001 0.00000 -0.00002 0.00004 0.00009 0.00005 -0.00001 -0.00004 0.00000 0.00006 -0.00002 -0.00005 0.00002 -0.00002 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00005 -0.00011 0.00005 0.00002 -0.00004 0.00011 -0.00007 -0.00003 -0.00008 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00002 0.00002 -0.00003 -0.00003 0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00007 -0.00004 -0.00001 0.00004 -0.00004 0.00005 -0.00005 0.00002 0.00006 -0.00009 0.00001 -0.00004 -0.00011 0.00015 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00005 -0.00001 0.00001 0.00001 -0.00003 0.00017 -0.00014 0.00011 0.00010 -0.00021 0.00003 0.00009 -0.00012 0.00008 -0.00006 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00004 -0.00002 -0.00001 0.00002 0.00001 -0.00006 -0.00006 0.00005 0.00001 -0.00005 -0.00004 -0.00001 0.00000 -0.00005 -0.00002 0.00009 -0.00002 0.00006 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00004 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0.00071 -0.00071 0.00006 -0.00028 -0.00009 0.00044 -0.00021 -0.00006 0.00033 -0.00017 0.00011 0.00001 0.00007 0.00006 -0.00022 0.00009 0.00001 0.00000 -0.00017 -0.00001 0.00007 0.00022 0.00012 -0.00034 -0.00001 0.00003 0.00001 0.00010 0.00006 -0.00016 0.00180 0.00170 0.00179 -0.00058 0.00020 -0.00020 0.00207 0.00206 0.00196 -0.00101 -0.00201 -0.00168 0.00042 0.00069 0.00098 -0.00183 -0.00261 -0.00267 0.00040 -0.00052 -0.00098 0.00015 -0.00005 0.00108 -0.00079 0.00107 0.00152 -0.00214 0.00189 -0.00177 -0.00025 0.00088 -0.00033 0.00081 -0.00233 -0.00281 -0.00244 -0.00161 -0.00210 -0.00173 -0.00212 -0.00261 -0.00223 0.00120 0.00090 0.00113 0.00101 0.00071 0.00094 0.00124 0.00094 0.00117 0.00236 0.00265 0.00272 0.00247 0.00277 0.00284 0.00238 0.00267 0.00274 0.00146 -0.00007 0.00153 0.00001 0.00103 -0.00049 -0.00162 -0.00200 -0.00182 -0.00100 -0.00138 -0.00120 -0.00116 -0.00154 -0.00137 -0.00178 -0.00159 -0.00170 -0.00144 -0.00125 -0.00136 -0.00156 -0.00137 -0.00147 -0.00060 0.00124 0.00078 0.00262 0.00089 -0.00135 -0.00128 -0.00352 -0.00250 0.00101 -0.00003 0.00348 -0.00148 -0.00264 0.00085 -0.00030 -0.00048 -0.00009 0.00010 0.00020 0.00013 0.00008 0.00021 -0.00013 -0.00032 0.00011 0.00003 -0.00011 -0.00003 -0.00014 -0.00003 -0.00001 -0.00006 0.00008 0.00053 0.00029 -0.00007 -0.00023 -0.00002 0.00004 -0.00011 -0.00027 -0.00006 -0.00007 0.00011 0.00025 0.00013 0.00000 -0.00005 0.00002 0.00000 0.00007 0.00001 0.00017 -0.00032 0.00007 0.00013 -0.00071 0.00018 -0.00029 0.00019 -0.00006 -0.00034 0.00003 0.00032 0.00010 -0.00017 0.00007 -0.00010 0.00077 -0.00019 -0.00026 0.00019 -0.00034 -0.00008 0.00055 -0.00017 -0.00030 0.00027 -0.00023 0.00011 -0.00012 -0.00021 -0.00034 0.00062 -0.00007 -0.00015 0.00078 -0.00065 0.00040 0.00004 -0.00044 -0.00007 -0.00004 0.00011 0.00082 -0.00085 0.00004 -0.00021 -0.00013 0.00041 -0.00031 -0.00005 0.00043 -0.00022 0.00010 0.00003 0.00012 0.00027 -0.00038 0.00009 -0.00005 -0.00004 -0.00015 -0.00015 0.00015 0.00017 0.00031 -0.00048 -0.00003 -0.00002 0.00007 0.00011 -0.00004 -0.00007 0.00222 0.00221 0.00229 -0.00123 -0.00044 -0.00092 0.00168 0.00154 0.00149 -0.00038 -0.00143 -0.00118 0.00109 0.00150 0.00176 -0.00249 -0.00340 -0.00349 0.00097 -0.00016 -0.00154 -0.00051 -0.00040 0.00063 -0.00105 0.00090 0.00207 -0.00186 0.00189 -0.00204 -0.00036 0.00064 -0.00002 0.00098 -0.00234 -0.00278 -0.00245 -0.00163 -0.00207 -0.00174 -0.00213 -0.00258 -0.00225 0.00069 0.00041 0.00058 0.00058 0.00031 0.00048 0.00074 0.00046 0.00063 0.00287 0.00322 0.00325 0.00286 0.00322 0.00324 0.00286 0.00321 0.00324 0.00067 -0.00071 0.00083 -0.00055 0.00031 -0.00107 -0.00123 -0.00171 -0.00143 -0.00070 -0.00118 -0.00090 -0.00066 -0.00114 -0.00086 -0.00013 0.00022 0.00010 0.00034 0.00069 0.00057 0.00009 0.00045 0.00032 -0.00016 0.00206 0.00110 0.00332 0.00077 -0.00156 -0.00185 -0.00418 -0.00258 0.00119 0.00040 0.00417 -0.00195 -0.00297 0.00048 -0.00054 2.77188 2.80824 2.77546 2.82005 2.82470 2.81611 2.41870 2.41697 2.59297 2.60657 1.92993 2.59954 2.58705 1.96847 1.92739 2.59242 1.93003 1.92438 2.96654 2.94406 2.07330 2.91192 2.08285 2.87072 2.08253 2.90361 2.88365 2.07959 2.09821 2.67856 2.08631 2.08655 2.08452 2.08131 2.08505 2.08457 2.73308 2.83239 2.82430 1.91506 1.89828 1.85924 1.99020 2.12260 2.16838 1.81512 2.11132 2.04465 2.12661 2.08565 2.07736 2.12018 1.83547 1.96111 1.86150 1.84202 2.01717 1.94607 1.84744 1.98361 1.85974 1.83669 1.97879 1.95736 1.84390 1.87591 1.88194 2.03042 1.89997 1.92484 1.82392 1.93730 1.88470 1.93492 1.88537 1.98926 1.86187 1.87299 1.91965 1.95629 1.93105 1.92014 2.06717 1.84904 2.36546 1.91210 1.91730 1.93634 1.89677 1.89784 1.90293 1.91544 1.92232 1.91876 1.90555 1.90159 1.89991 1.82782 2.12222 2.33134 1.94247 2.03878 2.30194 2.15007 2.08218 2.05092 2.12893 2.15705 1.99720 0.23936 -1.75570 2.39007 -0.41062 1.67607 -2.41484 -0.28268 1.72438 -2.39412 0.42580 -1.66249 2.42956 0.55107 -1.62771 2.58048 -0.55795 -2.65760 1.53708 0.00283 -3.07348 -3.10283 -0.01126 -0.02850 3.06307 0.00684 -3.13412 3.11991 -0.01619 0.01494 -3.12116 -3.14112 -0.00180 0.00054 3.13986 0.02776 -2.07771 2.06020 2.10438 -0.00109 -2.14637 -2.01983 2.15788 0.01261 1.66063 -2.54340 -0.35648 -0.33043 1.74872 -2.34754 -2.53370 -0.45455 1.73237 -1.67833 0.36692 2.51719 0.33510 2.38035 -1.75257 2.49405 -1.74388 0.40639 -0.10180 3.10848 -2.16350 1.04678 1.94542 -1.12748 1.08853 -3.11227 -1.00700 3.10753 -1.09327 1.01200 -1.04403 1.03835 -3.13956 0.98125 3.07964 -1.11003 -0.98205 1.11634 -3.07333 -3.14071 -1.04232 1.05120 0.01422 -3.07101 3.09301 0.00778 -0.01348 3.12735 3.06183 -0.08052 0.02429 -3.12257 -3.04202 0.09430 3.12381 -0.01547 -0.01699 3.12691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000047 0.008896 0.001950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.741344e-06 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 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 10 13 11 13 12 14 20 21 7 15 33 19 20 34 35 21 36 37 11 12 22 14 23 15 24 16 17 25 26 18 27 28 29 30 31 32 19 20 21 1.4671 1.4861 1.4687 1.4922 1.4947 1.4902 1.2798 1.2791 1.3723 1.3793 1.0213 1.3757 1.369 1.0417 1.02 1.3719 1.0214 1.0183 1.5695 1.5578 1.0972 1.541 1.1022 1.5191 1.1021 1.5367 1.526 1.1005 1.1103 1.4173 1.104 1.1042 1.1031 1.1014 1.1034 1.1031 1.4463 1.4987 1.4947 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 10 11 12 7 7 15 6 20 20 34 21 21 36 1 1 1 11 11 12 2 2 2 10 10 14 3 3 3 10 10 15 1 1 1 2 2 16 3 3 3 11 11 25 6 6 12 13 13 13 27 27 28 13 13 13 30 30 31 15 15 19 7 7 18 4 4 8 5 5 9 1 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 13 14 15 33 33 19 34 35 35 36 37 37 11 12 22 12 22 22 10 14 23 14 23 23 10 15 24 15 24 24 2 16 17 16 17 17 11 25 26 25 26 26 12 18 18 27 28 29 28 29 29 30 31 32 31 32 32 19 20 20 18 21 21 8 18 18 9 19 19 109.7206 108.756 106.5673 114.0202 121.6328 124.2281 104.0023 120.9897 117.1481 121.8274 119.4934 119.0334 121.4732 105.1705 112.3191 106.6669 105.5546 115.5645 111.5211 105.8553 113.621 106.5654 105.2518 113.3605 112.1617 105.641 107.4891 107.839 116.3541 108.8247 110.2895 104.5112 110.954 108.0227 110.8401 108.0215 114.001 106.6811 107.3168 109.9816 112.0398 110.6896 110.0132 118.452 105.9499 135.5079 109.5731 109.856 110.9194 108.6891 108.7323 109.0285 109.7401 110.1256 109.9589 109.1748 108.9562 108.8594 104.7345 121.6028 133.5671 111.2858 116.7954 131.9188 123.1912 119.3014 117.5052 121.9728 123.5922 114.4347 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 13 13 13 10 10 10 13 13 13 11 11 11 14 14 14 12 12 12 15 33 7 7 33 33 6 6 34 34 35 35 36 36 37 37 1 1 1 12 12 12 22 22 22 1 1 1 11 11 11 22 22 22 2 2 2 10 10 10 23 23 23 3 3 10 10 24 24 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 6 6 12 12 15 15 20 20 15 15 19 19 7 7 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 10 10 10 13 13 13 11 11 11 13 13 13 12 12 12 14 14 14 7 7 15 15 15 15 19 19 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 12 22 2 16 17 10 14 23 1 16 17 10 15 24 11 25 26 19 19 12 18 12 18 18 21 4 18 4 18 5 19 5 19 2 14 23 2 14 23 2 14 23 3 15 24 3 15 24 3 15 24 3 25 26 3 25 26 3 25 26 6 18 6 18 6 18 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 19 20 19 20 7 21 7 21 4 8 4 8 5 9 5 13.5876 -100.7207 136.8101 -23.4559 96.0573 -138.3074 -16.2925 98.7114 -137.2584 24.4184 -95.1715 139.2708 31.5116 -93.3467 147.75 -31.8255 -152.0748 88.2677 0.1062 -176.0881 -177.6909 -0.6159 -1.6101 175.4649 0.4518 -179.6232 178.6391 -0.8213 0.7476 -178.7128 -179.9519 -0.1395 0.0323 179.8448 1.7245 -118.8847 118.1813 120.6654 0.0562 -122.8779 -115.6055 123.7853 0.8512 95.1078 -145.7499 -20.4581 -18.9656 100.1767 -134.5315 -145.2124 -26.0702 99.2217 -96.3255 20.8385 144.0384 19.0357 136.1997 -100.6005 142.735 -100.101 23.0989 -5.8713 178.1433 -124.0069 60.0077 111.4466 -64.5387 62.4387 -178.2219 -57.6147 178.0885 -62.5721 58.0351 -59.7809 59.5585 -179.8343 56.2292 176.4378 -63.6054 -56.2869 63.9217 -176.1215 -179.9547 -59.7461 60.2107 0.8238 -176.074 177.1532 0.2555 -0.8166 179.2734 175.5362 -4.3738 1.5395 -178.9783 -174.3183 5.1639 179.0929 -0.7161 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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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 280.1521999999998 AuxInfo=1/0/N:16,17,14,11,18,15,19,10,12,20,21,13,8,9,6,7,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,16.2,17.1,18.1/rA:37OOOO1O1NN2NNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s1;s2s10;s3s10;s1s2;s3s11;s6s12;s13;s13;s15;s7s18;s4s8s18;s5s9s19;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296947 0.000000 3.255039 3.285827 0.000000 3.614002 5.672725 4.633587 0.000000 7.081991 8.347368 6.725276 4.428838 0.000000 4.876125 5.401514 2.674811 4.283438 4.530988 0.000000 5.916808 6.587804 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2.685966 1.494725 3.478921 0.000000 2.068667 3.187254 3.333405 2.388105 5.869452 3.890938 4.761580 4.119833 6.669900 1.097176 2.270130 2.210076 3.227840 3.289577 2.709227 4.283704 4.133472 3.098149 4.361947 2.957410 5.581215 0.000000 3.177499 2.072407 3.329430 4.828695 7.396993 4.440426 5.436811 6.267780 7.597562 2.247274 1.102209 3.286633 3.228780 2.207064 3.902807 4.274524 4.147786 4.737286 5.567085 5.150012 6.830820 2.480188 0.000000 2.526002 3.999473 2.111398 2.871444 6.189713 3.162462 4.295069 4.733069 6.580412 2.179262 3.321981 1.102086 3.463995 3.281818 2.164104 3.425551 4.777282 3.107050 4.246843 3.397927 5.649834 2.799014 4.214283 0.000000 4.003274 2.598025 2.099531 6.078194 8.435356 4.165318 5.431922 7.660916 8.038659 3.341484 2.204253 3.294155 3.498891 1.100510 4.181244 3.424484 4.833100 5.522697 6.114679 6.361174 7.550035 4.247177 2.839667 4.012132 0.000000 4.284715 3.392837 2.141043 5.361773 6.924480 2.905328 3.980946 6.497525 6.445265 3.074912 2.194650 2.884693 4.352881 1.110267 3.120988 4.661303 5.704335 4.295500 4.664695 5.323079 6.009826 3.622075 2.385059 3.904919 1.811117 0.000000 2.759674 3.444874 3.973502 5.545186 9.648475 6.326432 7.628667 7.816783 10.072140 3.817235 4.153251 4.013959 2.171799 4.485533 5.508273 1.103959 2.820013 6.536948 7.728871 6.529767 9.156933 4.720249 5.164214 3.547213 4.449404 5.576018 0.000000 3.443073 2.766813 3.995802 6.602269 10.393921 6.604147 7.968674 8.797562 10.554767 4.175960 3.805985 4.533905 2.175572 3.997395 6.021944 1.104154 2.822757 7.227394 8.286881 7.459803 9.766393 5.176707 4.721007 4.463571 3.570113 5.090389 1.794173 0.000000 2.741776 2.746563 2.382746 5.323960 8.811381 4.943810 6.303542 7.395829 8.890466 3.083390 3.058858 2.944194 2.188306 2.897661 4.398317 1.103106 3.519484 5.651174 6.647489 6.033256 8.132128 4.162741 4.145489 2.825237 2.791459 3.977572 1.793807 1.797283 0.000000 2.646164 2.650125 5.422014 5.503053 9.697722 7.278562 8.405134 7.600213 10.527604 3.629295 3.638911 5.011725 2.162636 5.006436 6.234165 3.510199 1.101369 6.899568 8.195572 6.538815 9.459040 3.881789 3.903671 5.158956 5.226116 5.823658 3.817837 3.821030 4.336725 0.000000 3.404125 2.719999 5.515886 6.695692 10.867824 7.811739 9.075487 8.907708 11.437960 4.441664 4.113098 5.531931 2.169040 5.115742 6.941922 2.825390 1.103360 7.863386 9.095147 7.719242 10.472199 5.049946 4.603879 5.592817 4.966124 6.081558 3.181575 2.630672 3.830868 1.796854 0.000000 2.711068 3.407869 5.498489 5.654845 10.155170 7.576528 8.776403 7.938917 10.991941 4.105370 4.435789 5.113118 2.166697 5.504576 6.499625 2.826313 1.103066 7.232085 8.587785 6.823067 9.904142 4.579945 5.056762 4.891488 5.630763 6.492194 2.628886 3.185764 3.829150 1.794176 1.794712 0.000000 5.137899 5.255762 2.274601 4.985682 5.581696 1.021261 2.096734 5.668227 4.752524 3.945188 4.028287 2.722317 5.648047 2.908001 2.128389 5.573203 7.140194 3.217883 3.142421 4.596255 4.483329 4.386529 4.491297 3.389353 3.589807 2.533052 6.163026 6.241243 4.608552 7.396734 7.704161 7.639126 0.000000 6.436600 7.925933 6.442979 3.263162 1.719142 4.691341 4.168823 1.041739 3.832560 5.560895 6.725621 5.187399 7.830728 6.978193 4.047100 8.489902 8.736728 2.633991 2.793191 2.104293 2.508899 4.824974 6.755450 5.359383 8.064852 6.742204 8.621341 9.523544 8.046785 8.470016 9.748973 8.867925 5.710686 0.000000 5.834281 7.650143 6.715686 2.540324 3.510875 5.605951 5.462895 1.019951 5.599037 5.326217 6.691285 5.273983 7.306945 7.263144 4.581764 8.073286 7.962496 3.374435 4.151420 2.046653 4.246156 4.502861 6.781959 5.240169 8.325879 7.268472 8.048218 9.137411 7.842112 7.638539 9.036818 7.932394 6.578377 1.801718 0.000000 8.233525 8.784367 6.236970 6.326373 3.226372 3.607682 2.246699 5.286629 1.021360 6.920466 7.352075 5.926250 9.173382 6.677308 4.457220 9.404823 10.516662 3.977050 2.537257 5.186292 2.074803 6.716356 7.384641 6.439631 7.521160 5.956024 9.851010 10.210962 8.541429 10.493070 11.266682 10.939273 4.155607 4.576077 6.273092 0.000000 9.221047 10.002781 7.671850 6.793119 2.550785 5.052024 3.698827 5.178093 1.018296 7.960260 8.564410 7.106532 10.317181 8.111233 5.588357 10.682148 11.556705 4.705513 3.352585 5.534616 2.067570 7.550851 8.509584 7.540982 9.037370 7.416998 11.050391 11.560961 9.898160 11.425427 12.391988 11.914798 5.759397 4.240622 6.039283 1.779359 0.000000 0.7174658 0.1691679 0.1461558 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10864 LenP2D= 34909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.22D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1060.29356848882 -1059.64698916393 0.646579324897 -1060.32866423069 -0.681675066766 -1060.65391479163 -0.325250560934 -1060.66228994612 -0.008375154498 -1060.69845861131 -0.036168665183 -1060.69957133245 -0.001112721141 -1060.69981816213 -0.000246829682 -1060.69987433120 -0.000056169067 -1060.69988050474 -0.000006173545 -1060.69982026981 0.000060234927 -1060.69982173247 -0.000001462657 -1060.69982112314 0.000000609329 -1060.69982244288 -0.000001319740 -1060.69982254754 -0.000000104660 -1060.69982254996 -0.000000002415 -1060.69982255039 -0.000000000437 -1060.69982255040 -0.000000000009 -1060.69982255042 -0.000000000016 -1060.69982255 19 1.056982643295e+03 -6.064773413948e+03 2.155872422282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40797279e-01 -1.51254874e+00 1.08517271e-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 8 8 8 8 8 7 7 7 7 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 -0.001823706 0.023876670 -0.001587023 -0.023163778 -0.005184682 -0.008726994 -0.001566177 -0.004263299 0.018511101 -0.040994854 0.041623826 0.043137117 0.005843693 0.041524321 -0.055141860 -0.012286941 0.023313553 -0.004991221 0.030903245 -0.013715817 -0.000328661 0.006115122 -0.007228482 -0.001836903 -0.006908714 -0.004442583 0.001730413 0.012815646 0.005283744 -0.001943851 0.003145938 -0.013669729 -0.005207692 0.009414817 0.006691796 0.009755486 -0.004117866 0.003669812 -0.002472035 0.000221297 -0.012088433 0.002870276 0.006773649 -0.001955268 0.003439934 -0.001429505 -0.000996650 0.013664516 -0.009403688 0.010945447 -0.004158159 0.002652186 -0.007151168 -0.004235974 -0.009369548 -0.006563715 0.004134688 0.029424446 -0.023338487 -0.043963587 0.004663008 -0.038534843 0.048620232 0.001274488 -0.007901618 0.003213313 0.006546891 -0.000715756 0.003351915 0.003039930 -0.000590028 -0.013422616 -0.001600896 -0.002631508 -0.009040591 -0.001549613 -0.005686789 -0.006352241 -0.000756538 0.004849478 0.000178501 -0.005533997 -0.001089634 -0.001357634 0.002381611 -0.001238100 -0.000760355 0.002400239 -0.002558122 -0.000513651 -0.004818993 -0.000817599 0.003211985 0.001051381 0.000805722 0.003360227 -0.001442359 -0.001197534 0.001561381 0.003742702 -0.007459708 0.002107909 -0.005303839 0.009829548 0.001311593 -0.006938474 -0.005595095 0.008409598 0.006599198 0.004200730 -0.006529137 0.055141860 0.014551256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.73268611038 -1060.73275831947 -0.000072209089 -1060.73275601761 0.000002301864 -1060.73275908443 -0.000003066827 -1060.73275913665 -0.000000052219 -1060.73275918663 -0.000000049979 -1060.73275919012 -0.000000003492 -1060.73275919037 -0.000000000248 -1060.73275919044 -0.000000000064 -1060.73275919043 0.000000000005 -1060.73275919 10 1.055968710304e+03 -6.026109044775e+03 2.137260949921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13243 0.85925 0.94848 0.93320 0.95520 1.11047 1.33515 0.18105 0.36027 0.44750 1.13243 0.85927 0.94816 0.92425 1.02697 1.08674 1.28763 0.28538 0.30765 0.41555 1.13245 0.85932 0.94724 0.92457 1.24239 1.03587 1.11339 0.42543 0.25785 0.35933 1.13250 0.85922 0.96801 0.87195 1.06118 1.20956 1.11013 0.25826 0.40405 0.41795 1.13246 0.85928 0.96332 0.87746 1.26195 1.07966 1.05136 0.44625 0.29345 0.35382 1.15925 0.83097 0.83794 0.76625 0.94737 1.04261 1.08775 0.14988 0.25809 0.35630 1.15998 0.83005 0.89888 0.82321 0.84981 1.06115 0.92909 0.03652 0.24330 0.24324 1.15915 0.83119 0.82710 0.75730 1.02084 1.01886 1.09677 0.22445 0.26779 0.43907 1.15911 0.83130 0.82749 0.73036 1.00046 1.02272 1.12419 0.22500 0.25617 0.43367 1.17447 0.81390 0.74861 0.57219 0.83118 0.79673 0.91627 0.05235 0.06540 0.17915 1.17446 0.81397 0.74556 0.55615 0.71859 0.88689 0.94535 0.04051 0.08193 0.17035 1.17445 0.81382 0.74379 0.62012 0.84428 0.82309 0.88683 0.00419 0.09613 0.14590 1.17474 0.81381 0.77697 0.41391 0.78992 0.71483 0.89624 -0.01048 0.03880 0.05324 1.17444 0.81408 0.74780 0.62211 0.91839 0.86591 0.80048 0.20748 0.10763 0.10493 1.17439 0.81389 0.76171 0.37111 0.92800 0.80641 0.82566 -0.20529 0.01175 0.12126 1.17422 0.81429 0.72694 0.69058 0.93708 0.93356 0.85728 0.21984 0.21765 0.11868 1.17421 0.81425 0.72856 0.68866 0.89324 0.91179 0.92227 0.16532 0.18292 0.21340 1.17429 0.81381 0.74353 0.54534 0.87471 0.89460 0.85658 -0.04046 0.04398 0.19786 1.17433 0.81386 0.75889 0.44479 0.90992 0.84406 0.83991 -0.00728 0.07601 0.17872 1.17452 0.81392 0.78647 0.24917 0.84730 0.86749 0.77732 0.02967 0.15202 0.15499 1.17453 0.81396 0.79087 0.23657 0.89307 0.82169 0.77111 0.14379 0.03427 0.12508 0.51163 0.19898 0.51589 0.23667 0.50622 0.20210 0.51086 0.23221 0.51489 0.27580 0.50749 0.27121 0.50783 0.27684 0.50771 0.22334 0.50776 0.25000 0.50769 0.27675 0.50722 0.27064 0.47968 0.15420 0.45752 0.15024 0.49028 0.18753 0.48049 0.15739 0.48707 0.17384 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 O O O O O N N N N 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 -0.263017 -0.274018 -0.297837 -0.292798 -0.319012 -0.436396 -0.075226 -0.642524 -0.610450 -0.150249 -0.133767 -0.152599 0.338032 -0.363257 0.391106 -0.690121 -0.694625 -0.104242 -0.033207 0.147138 0.195048 0.289387 0.247438 0.291677 0.256932 0.209308 0.221295 0.215339 0.268948 0.242243 0.215563 0.222140 0.366123 0.392235 0.322184 0.362121 0.339091 0.00000 5.43574512e-01 -1.81876380e+00 3.71640469e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3816 -4.6228 0.9446 4.9165 -112.2285 -119.0361 -123.2215 -7.8604 -0.4901 0.0517 5.9335 -0.8741 -5.0594 -7.8604 -0.4901 0.0517 110.7331 -49.2790 67.5719 47.1526 -46.0601 53.5388 11.6571 -1.6019 21.0830 -7.3078 -6566.5922 -1313.1464 -691.7764 -349.3402 227.4942 257.8144 141.1306 284.1699 190.8823 -1284.3491 -1389.2695 -306.4459 63.8288 31.2326 77.2083 0 -1060.7327592 5.397E-9 7.669E-5 4.4114362,-0.6498648,-3.7615714,-5.8439876,-0.3643659,0.0384087 C01 [X(C12H16N4O5)] 0.5435745 -1.8187638 0.3716405 @ 0.000002242 -0.000072002 -0.000142907 0.000023492 0.000016281 0.000026392 -0.000044601 -0.000015639 0.000153708 -0.000139004 0.000032648 -0.000102156 -0.000078238 -0.000041466 0.000064080 0.000256213 0.000075193 0.000010368 -0.000101592 -0.000039497 -0.000088606 0.000081482 -0.000030733 -0.000082931 -0.000085616 -0.000046122 0.000046286 -0.000064302 0.000161051 0.000005972 -0.000012176 -0.000125585 -0.000014869 -0.000008702 -0.000020487 -0.000069431 0.000046390 -0.000010361 0.000130000 -0.000107528 0.000032772 -0.000024733 -0.000054178 0.000140173 -0.000023219 0.000009184 -0.000025762 -0.000051666 -0.000015229 -0.000009959 -0.000037498 0.000003729 -0.000135572 -0.000221527 0.000036841 -0.000103844 0.000283477 0.000147884 0.000113389 0.000267164 -0.000026170 0.000119203 -0.000136621 0.000031024 -0.000006984 0.000033096 -0.000015864 -0.000024484 0.000016976 0.000017088 -0.000034365 0.000023093 0.000061513 -0.000022680 0.000034926 0.000030359 0.000024749 -0.000069404 -0.000022279 0.000035195 0.000000358 -0.000001819 0.000012549 -0.000006958 -0.000020081 0.000005765 0.000002563 0.000001430 0.000004436 -0.000001801 -0.000010214 0.000012702 -0.000002463 0.000020658 0.000014350 0.000017527 0.000018281 -0.000004238 0.000024728 -0.000005583 -0.000048216 -0.000039422 -0.000022083 0.000001264 -0.000008528 0.000009649 0.000007898 -0.000015569 0.000037800 0.000008378 -0.000000403 280.1521999999998 AuxInfo=1/0/N:16,17,14,11,18,15,19,10,12,20,21,13,8,9,6,7,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,16.2,17.1,18.1/rA:37OOOO1O1NN2NNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s1;s2s10;s3s10;s1s2;s3s11;s6s12;s13;s13;s15;s7s18;s4s8s18;s5s9s19;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000282121 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H16N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1521999999998 0 1 AuxInfo=1/0/N:16,17,14,11,18,15,19,10,12,20,21,13,8,9,6,7,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,16.2,17.1,18.1/rA:37OOOO1O1NN2NNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s1;s2s10;s3s10;s1s2;s3s11;s6s12;s13;s13;s15;s7s18;s4s8s18;s5s9s19;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11579.inp" -scrdir="/scratch/" chk=000282121-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 000282121 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 2 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 (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| 0.000344 0.000104 0.044348 0.013354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.329186e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1772.1465990362 242 568 242 78 78 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 37 37 37 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 0 280.1521999999998 AuxInfo=1/0/N:16,17,14,11,18,15,19,10,12,20,21,13,8,9,6,7,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,16.2,17.1,18.1/rA:37OOOO1O1NN2NNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s1;s2s10;s3s10;s1s2;s3s11;s6s12;s13;s13;s15;s7s18;s4s8s18;s5s9s19;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355097 0.000000 3.255954 3.288029 0.000000 3.370229 5.306678 4.472268 0.000000 7.572137 8.765640 6.878962 4.675799 0.000000 4.941009 5.391593 2.637474 4.202987 4.611950 0.000000 6.089614 6.630862 4.009629 4.688087 3.636809 1.372310 0.000000 5.607263 7.262607 6.026232 2.330331 2.719082 4.674516 4.455139 0.000000 8.289310 9.037024 6.655043 6.024808 2.318687 4.033751 2.682489 4.659015 0.000000 1.467065 2.424866 2.432346 2.967123 6.487788 3.679198 4.791447 4.884053 7.016371 0.000000 2.412652 1.468658 2.431828 4.473726 7.423993 4.065073 5.239038 6.173152 7.603587 1.569542 0.000000 2.512912 3.480779 1.494701 2.978050 5.882585 2.491293 3.712802 4.653119 6.121062 1.557773 2.490259 0.000000 1.486104 1.492202 3.482008 4.842144 8.859897 5.698168 6.965343 7.044365 9.350964 2.414982 2.406854 3.367184 0.000000 3.437050 2.519023 1.490177 5.088253 7.380302 3.284128 4.546348 6.582713 7.114474 2.472006 1.541041 2.392696 3.343398 0.000000 3.811673 4.716999 2.430336 2.869409 4.474812 1.379280 2.307944 3.757774 4.605636 2.614442 3.450363 1.519100 4.802203 3.166541 0.000000 2.490624 2.493903 3.305930 5.534450 9.410530 5.815739 7.159029 7.745600 9.685984 3.284689 3.265301 3.590523 1.536670 3.553486 5.104644 0.000000 2.437303 2.442188 5.004520 5.643311 9.920081 7.129105 8.347300 7.868085 10.620505 3.608940 3.610401 4.764568 1.525996 4.751483 6.140485 2.568589 0.000000 4.564951 5.765767 3.837420 2.400335 3.168710 2.232833 2.329967 2.452676 3.818038 3.453681 4.490358 2.718109 5.779118 4.464122 1.417303 6.248990 6.958922 0.000000 5.890342 6.807616 4.544052 3.797033 2.446595 2.165477 1.375676 3.133848 2.410939 4.663682 5.428127 3.780775 6.994193 5.106076 2.267857 7.370428 8.249146 1.446280 0.000000 4.362512 6.003429 4.695328 1.279812 3.404385 3.664849 3.803951 1.369020 4.801906 3.591272 4.924160 3.293158 5.771595 5.301122 2.545826 6.412952 6.706484 1.498743 2.706620 0.000000 7.231457 8.205426 6.035400 4.730080 1.279076 3.574629 2.445532 3.291670 1.371854 6.031361 6.810154 5.246032 8.401514 6.541783 3.746273 8.834973 9.592419 2.685966 1.494725 3.478921 0.000000 2.068668 3.187254 3.333406 2.388104 5.869452 3.890939 4.761581 4.119833 6.669901 1.097177 2.270130 2.210077 3.227840 3.289577 2.709228 4.283704 4.133472 3.098149 4.361947 2.957410 5.581215 0.000000 3.177499 2.072407 3.329430 4.828695 7.396993 4.440427 5.436811 6.267780 7.597562 2.247274 1.102209 3.286633 3.228780 2.207064 3.902808 4.274524 4.147786 4.737287 5.567086 5.150013 6.830820 2.480189 0.000000 2.526002 3.999473 2.111398 2.871443 6.189712 3.162462 4.295069 4.733069 6.580412 2.179262 3.321981 1.102086 3.463995 3.281818 2.164104 3.425551 4.777282 3.107050 4.246843 3.397926 5.649833 2.799014 4.214283 0.000000 4.003274 2.598025 2.099531 6.078193 8.435356 4.165317 5.431921 7.660915 8.038659 3.341484 2.204253 3.294154 3.498892 1.100510 4.181243 3.424484 4.833101 5.522697 6.114678 6.361174 7.550034 4.247177 2.839667 4.012132 0.000000 4.284716 3.392837 2.141043 5.361773 6.924480 2.905328 3.980946 6.497525 6.445265 3.074912 2.194650 2.884693 4.352882 1.110267 3.120989 4.661303 5.704336 4.295500 4.664695 5.323079 6.009826 3.622076 2.385059 3.904919 1.811117 0.000000 2.759674 3.444873 3.973502 5.545186 9.648475 6.326433 7.628667 7.816783 10.072141 3.817235 4.153251 4.013959 2.171799 4.485533 5.508274 1.103959 2.820014 6.536948 7.728871 6.529768 9.156933 4.720249 5.164214 3.547214 4.449404 5.576018 0.000000 3.443073 2.766813 3.995802 6.602268 10.393921 6.604148 7.968674 8.797561 10.554767 4.175960 3.805985 4.533904 2.175572 3.997395 6.021945 1.104153 2.822757 7.227394 8.286881 7.459803 9.766393 5.176707 4.721007 4.463571 3.570113 5.090389 1.794172 0.000000 2.741775 2.746563 2.382746 5.323960 8.811381 4.943810 6.303542 7.395829 8.890466 3.083391 3.058858 2.944193 2.188306 2.897661 4.398318 1.103105 3.519484 5.651174 6.647489 6.033256 8.132127 4.162741 4.145489 2.825237 2.791459 3.977573 1.793806 1.797283 0.000000 2.646163 2.650124 5.422014 5.503053 9.697721 7.278562 8.405133 7.600213 10.527604 3.629295 3.638911 5.011725 2.162636 5.006436 6.234166 3.510199 1.101369 6.899568 8.195571 6.538815 9.459040 3.881788 3.903671 5.158955 5.226115 5.823657 3.817837 3.821030 4.336724 0.000000 3.404124 2.719998 5.515886 6.695691 10.867823 7.811738 9.075486 8.907707 11.437959 4.441664 4.113098 5.531930 2.169040 5.115742 6.941922 2.825390 1.103360 7.863385 9.095146 7.719242 10.472199 5.049946 4.603878 5.592817 4.966124 6.081558 3.181576 2.630672 3.830867 1.796854 0.000000 2.711068 3.407869 5.498489 5.654845 10.155170 7.576529 8.776403 7.938917 10.991941 4.105371 4.435790 5.113118 2.166698 5.504577 6.499626 2.826313 1.103065 7.232085 8.587785 6.823067 9.904142 4.579945 5.056762 4.891488 5.630763 6.492194 2.628887 3.185764 3.829150 1.794176 1.794711 0.000000 5.137900 5.255762 2.274601 4.985682 5.581697 1.021262 2.096734 5.668227 4.752524 3.945189 4.028287 2.722317 5.648048 2.908001 2.128389 5.573203 7.140195 3.217884 3.142421 4.596255 4.483329 4.386530 4.491297 3.389353 3.589806 2.533052 6.163027 6.241243 4.608552 7.396734 7.704160 7.639127 0.000000 6.436600 7.925933 6.442979 3.263162 1.719142 4.691341 4.168822 1.041739 3.832560 5.560894 6.725621 5.187399 7.830727 6.978193 4.047099 8.489902 8.736727 2.633990 2.793191 2.104293 2.508899 4.824973 6.755449 5.359382 8.064851 6.742203 8.621342 9.523544 8.046785 8.470015 9.748972 8.867925 5.710686 0.000000 5.834281 7.650144 6.715686 2.540325 3.510875 5.605952 5.462895 1.019951 5.599037 5.326217 6.691285 5.273983 7.306945 7.263144 4.581764 8.073286 7.962496 3.374435 4.151420 2.046653 4.246157 4.502861 6.781959 5.240169 8.325879 7.268473 8.048219 9.137411 7.842112 7.638539 9.036817 7.932394 6.578378 1.801718 0.000000 8.233525 8.784367 6.236971 6.326373 3.226373 3.607682 2.246699 5.286629 1.021360 6.920466 7.352075 5.926250 9.173382 6.677308 4.457219 9.404823 10.516662 3.977050 2.537257 5.186291 2.074803 6.716357 7.384641 6.439631 7.521160 5.956024 9.851011 10.210962 8.541429 10.493070 11.266681 10.939273 4.155607 4.576078 6.273093 0.000000 9.221048 10.002782 7.671850 6.793119 2.550786 5.052024 3.698827 5.178093 1.018296 7.960260 8.564410 7.106532 10.317181 8.111233 5.588356 10.682148 11.556705 4.705513 3.352585 5.534616 2.067570 7.550852 8.509585 7.540982 9.037369 7.416998 11.050391 11.560961 9.898160 11.425427 12.391988 11.914799 5.759397 4.240622 6.039283 1.779360 0.000000 C12H16N4O5 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 0 280.1521999999998 AuxInfo=1/0/N:16,17,14,11,18,15,19,10,12,20,21,13,8,9,6,7,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,16.2,17.1,18.1/rA:37OOOO1O1NN2NNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s1;s2s10;s3s10;s1s2;s3s11;s6s12;s13;s13;s15;s7s18;s4s8s18;s5s9s19;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7174658 0.1691679 0.1461558 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= 12561 NPrTT= 64750 LenC2= 10864 LenP2D= 34909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.22D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1060.33296095290 -1059.58704501595 0.745915936952 -1060.30402272248 -0.716977706531 -1058.83392248942 1.470100233066 -1060.68926826397 -1.855345774554 -1060.70051270256 -0.011244438592 -1060.73059740976 -0.030084707200 -1060.73210018102 -0.001502771260 -1060.73253484466 -0.000434663642 -1060.73264464212 -0.000109797457 -1060.73267646759 -0.000031825467 -1060.73268491196 -0.000008444368 -1060.73274896658 -0.000064054621 -1060.73275046281 -0.000001496229 -1060.73274959407 0.000000868739 -1060.73275146688 -0.000001872810 -1060.73275161468 -0.000000147806 -1060.73275162030 -0.000000005621 -1060.73275162070 -0.000000000393 -1060.73275162074 -0.000000000041 -1060.73275162080 -0.000000000064 -1060.73275162 21 1.055968838480e+03 -6.026109409356e+03 2.137261220219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 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= 760000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.21D+02 7.44D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.73D+02 2.73D+00. 111 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 5.33D-01 5.54D-02. 111 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 3.58D-04 2.55D-03. 86 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 6.20D-08 2.32D-05. 13 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 5.08D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.50D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 545 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.550 4.527 172.422 -12.400 -0.168 107.076 370.745 -0.638 349.604 -31.540 1.869 181.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4277.400S 2018-04-25T07:02:07.000+02:00 -18.79222 -18.77207 -18.76840 -18.75932 -18.72292 -14.10025 -14.05714 -14.03596 -14.00004 -10.03380 -10.00478 -10.00387 -9.97952 -9.97604 -9.97124 -9.96677 -9.96404 -9.96228 -9.94030 -9.88311 -9.88183 -1.00035 -0.98901 -0.96830 -0.95652 -0.93479 -0.90098 -0.85036 -0.81312 -0.78741 -0.75384 -0.73851 -0.68856 -0.67232 -0.63280 -0.62650 -0.60821 -0.57515 -0.55825 -0.54373 -0.52541 -0.52048 -0.51024 -0.49443 -0.47543 -0.46753 -0.45850 -0.44244 -0.44021 -0.42376 -0.41771 -0.40853 -0.40099 -0.39784 -0.38679 -0.38091 -0.37846 -0.37659 -0.35700 -0.35509 -0.34465 -0.33947 -0.33407 -0.33308 -0.31662 -0.30565 -0.29704 -0.28090 -0.27618 -0.25942 -0.25033 -0.24607 -0.24016 -0.23618 -0.22370 -0.21576 -0.20806 -0.19765 -0.08937 -0.06045 0.00164 0.01503 0.03400 0.05393 0.05752 0.06839 0.07600 0.07851 0.09104 0.09537 0.10375 0.10581 0.11232 0.11394 0.12172 0.12552 0.13095 0.13395 0.14141 0.14391 0.15830 0.16586 0.17086 0.17841 0.18221 0.18496 0.19473 0.19907 0.20145 0.20560 0.21439 0.21840 0.22132 0.23335 0.23649 0.24684 0.25430 0.26472 0.26575 0.27180 0.27577 0.28208 0.29417 0.29873 0.31244 0.31645 0.31847 0.32609 0.33060 0.34063 0.34453 0.35146 0.35495 0.37121 0.37474 0.37817 0.39090 0.39487 0.40053 0.40541 0.41122 0.41635 0.42740 0.42980 0.43701 0.44560 0.45227 0.45767 0.47797 0.48272 0.49133 0.50217 0.51110 0.51576 0.52707 0.53987 0.54763 0.55640 0.57718 0.57932 0.59618 0.62227 0.63435 0.64860 0.65577 0.66795 0.69525 0.72915 0.76057 0.77163 0.79446 0.81072 0.82153 0.82491 0.83596 0.85599 0.87268 0.88394 0.89783 0.92132 0.92779 0.92939 0.94469 0.96004 0.97216 0.98255 0.99546 1.00902 1.01683 1.03107 1.03696 1.04902 1.05938 1.07328 1.07749 1.08957 1.09908 1.11389 1.12195 1.12848 1.14204 1.15525 1.17222 1.18959 1.19872 1.21046 1.23177 1.26455 1.27749 1.33036 1.34520 1.38334 1.39606 1.41880 1.48270 1.53322 1.67768 1.70508 1.74098 1.81134 1.82890 22.31009 22.44208 22.49288 22.51518 22.55297 22.57012 22.59856 22.62857 22.63513 22.64671 22.65851 22.74642 31.40088 31.44485 31.49586 31.53717 41.50539 41.53900 41.55867 41.57438 41.58186 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 O O O O O N N N N 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 -0.263242 -0.274095 -0.297742 -0.292823 -0.319006 -0.436325 -0.075207 -0.642541 -0.610420 -0.149953 -0.133836 -0.152651 0.338405 -0.363451 0.391174 -0.690165 -0.694730 -0.104208 -0.033280 0.147024 0.195109 0.289360 0.247421 0.291590 0.257002 0.209343 0.221291 0.215340 0.268944 0.242231 0.215558 0.222149 0.366107 0.392241 0.322199 0.362105 0.339082 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 O O O O O N N N N C C C C C C C C C C C C -0.263242 -0.274095 -0.297742 -0.292823 -0.319006 -0.070218 -0.075207 0.071899 0.090766 0.139407 0.113585 0.138939 0.338405 0.102893 0.391174 0.015410 -0.014793 -0.104208 -0.033280 0.147024 0.195109 0.00000 -6.12612082e-01 -1.80091512e+00 3.49286848e-01 2.35549595e+02 4.52696638e+00 1.72422464e+02 -1.24001978e+01 -1.68160322e-01 1.07075645e+02 -8.6518 -5.1490 -0.0008 0.0004 0.0005 4.5898 29.3138 33.3130 49.6185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1270 33.2909 49.6083 72.0769 82.2660 107.1736 110.4943 145.4262 164.2006 169.6180 212.8374 235.9724 237.3938 252.3233 273.9586 276.7792 316.0528 341.0646 354.9347 372.6935 378.9874 393.2915 414.8692 484.0808 501.6589 545.1982 579.7586 596.9512 599.1835 619.2705 637.2815 650.6009 657.5343 668.1297 688.5143 711.3421 719.5132 736.1285 740.8595 780.9873 788.4830 812.2266 823.7003 844.5934 847.4079 887.5874 898.5270 921.8549 932.5866 960.3352 987.2166 998.9756 1006.8392 1017.3680 1047.4803 1073.6716 1078.5151 1099.9486 1132.1858 1140.8687 1165.2294 1167.1426 1185.9647 1204.2885 1224.8493 1246.2070 1256.6538 1259.3269 1260.0800 1294.0523 1316.2879 1329.5073 1331.0863 1352.6312 1380.4291 1380.9653 1394.1175 1430.9914 1451.7445 1455.6146 1458.9471 1473.6555 1474.8462 1484.8933 1526.7576 1562.2815 1585.6548 1611.7240 1660.0223 2962.2700 2990.5576 3007.0428 3060.8795 3069.9525 3093.9858 3098.2452 3104.9272 3109.5440 3119.0655 3121.1380 3160.6805 3504.3850 3573.2897 3601.9665 3670.2730 4.7916 5.1286 6.4404 4.4732 5.9686 4.0162 6.6964 6.0430 1.2483 3.5597 3.5378 5.7367 4.8036 1.0957 5.9443 4.4088 5.4164 2.6613 5.4936 5.3929 2.8872 3.4188 4.1497 3.9689 6.2984 1.5763 3.9925 3.5438 1.9459 4.2100 3.3995 1.9890 1.4949 2.8240 5.2093 3.9253 7.5110 5.6499 7.6981 1.8129 2.3172 5.3511 3.7383 3.2296 7.0423 2.9348 1.0727 1.7695 2.7398 2.2755 1.3086 4.6863 5.0309 3.2821 2.7019 2.5813 2.0321 4.4694 2.1324 1.8501 1.9834 1.9978 1.3349 2.6632 1.4217 1.4329 2.1782 1.6048 2.8579 4.8086 1.2076 1.2989 1.3636 2.8171 2.0789 1.9550 1.2168 4.1764 1.0515 1.0705 1.0735 1.0696 4.8956 1.0483 6.1860 2.3453 2.3467 2.9356 1.5122 1.0685 1.0352 1.0355 1.0879 1.0859 1.0998 1.1012 1.0967 1.0995 1.0884 1.1009 1.0733 1.0458 1.0818 1.0852 1.1042 0.0024 0.0033 0.0093 0.0137 0.0238 0.0272 0.0482 0.0753 0.0198 0.0603 0.0944 0.1882 0.1595 0.0411 0.2629 0.1990 0.3188 0.1824 0.4078 0.4413 0.2443 0.3116 0.4208 0.5480 0.9339 0.2761 0.7907 0.7440 0.4116 0.9512 0.8135 0.4960 0.3808 0.7427 1.4550 1.1703 2.2910 1.8038 2.4895 0.6515 0.8488 2.0799 1.4944 1.3573 2.9795 1.3622 0.5103 0.8860 1.4040 1.2365 0.7514 2.7555 3.0048 2.0015 1.7467 1.7532 1.3927 3.1860 1.6104 1.4188 1.5867 1.6035 1.1062 2.2757 1.2566 1.3111 2.0267 1.4995 2.6736 4.7443 1.2328 1.3527 1.4234 3.0368 2.3340 2.1966 1.3933 5.0388 1.3057 1.3364 1.3462 1.3686 6.2740 1.3619 8.4957 3.3726 3.4764 4.4929 2.4551 5.5243 5.4546 5.5165 6.0050 6.0300 6.2032 6.2282 6.2292 6.2639 6.2389 6.3185 6.3174 7.5668 8.1384 8.2953 8.7639 0.0556 0.8293 0.4671 0.2321 1.1968 1.3169 7.9033 9.4879 0.6720 14.2278 2.1058 16.4950 11.3903 0.9259 7.8671 7.2657 0.4739 2.0606 5.0389 4.7539 0.3605 5.6282 1.8305 13.1844 35.0401 39.5707 24.0913 20.6996 88.0450 10.9445 63.5238 86.2762 25.5075 16.1721 16.2493 36.1109 14.6503 20.8960 33.7867 49.3417 14.2137 47.8681 49.1735 18.9295 7.0146 5.7208 166.2763 6.8321 33.9177 2.3868 1.3308 105.9323 61.6269 76.1610 31.7597 19.9852 1.9968 33.8683 7.2152 35.0969 7.4275 5.4151 21.4538 102.1641 10.7035 0.5245 127.6655 26.7637 13.2169 36.9673 1.8520 9.3773 6.3531 5.1076 55.8450 12.2977 37.3450 168.0904 6.3604 0.2743 13.7883 0.4844 43.1001 9.9071 36.9173 152.6001 469.0847 374.1911 61.1549 54.0493 18.8385 16.4373 25.8985 2.1820 7.8891 8.2750 13.9085 26.4618 9.0974 20.0897 545.1074 53.9181 118.2753 71.2431 73.0430 8 8 8 8 8 7 7 7 7 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 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