Gaussian 09 GINC-KIMIK2021 CBGUSER 000190761 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.20419999999984 0 1 AuxInfo=1/0/N:17,16,23,21,20,19,18,13,12,10,11,8,7,15,14,6,9,22,5,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.2,21.1/rA:41OOO1N2NCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s1s4s6;s7;s10;s8;s11s12;s1;s4s14;s8;s11;s14;s15;s18;s19s20;s2s3s5;s5;s6;s10;s12;s13;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10077.inp" -scrdir="/scratch/" chk=000190761.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000190761 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 23 23 23 9 14 6 22 22 9 15 22 23 38 7 9 24 8 10 12 16 11 25 13 17 13 26 27 15 18 19 28 29 30 31 32 33 20 34 21 35 21 36 37 39 40 41 1.4399 1.3931 1.4576 1.4007 1.2124 1.3136 1.4218 1.3864 1.4789 1.019 1.5094 1.503 1.1257 1.4102 1.3986 1.4031 1.4931 1.4027 1.0927 1.4026 1.494 1.3959 1.089 1.0888 1.4314 1.3912 1.3982 1.0979 1.1001 1.1037 1.0998 1.0995 1.0973 1.3955 1.0857 1.3945 1.0885 1.4115 1.0908 1.09 1.103 1.104 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 6 9 22 22 23 2 2 2 7 7 9 6 6 8 7 7 12 1 1 4 7 7 11 10 10 13 8 8 13 11 11 12 1 1 15 4 4 14 8 8 8 28 28 29 11 11 11 31 31 32 14 14 20 15 15 21 18 18 21 19 19 20 2 2 3 5 5 5 39 39 40 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 22 22 22 23 23 23 23 23 23 14 22 15 23 38 38 7 9 24 9 24 24 8 10 10 12 16 16 4 6 6 11 25 25 13 17 17 13 26 26 12 27 27 15 18 18 14 19 19 28 29 30 29 30 30 31 32 33 32 33 33 20 34 34 21 35 35 21 36 36 20 37 37 3 5 5 39 40 41 40 41 41 103.8109 115.9919 106.0619 118.6099 119.0657 117.0145 106.4781 107.2405 108.7836 111.1497 112.928 110.0149 120.0667 119.4442 120.4877 118.5735 121.3755 120.0493 113.8352 112.1498 134.0141 120.5073 119.1665 120.3261 119.1205 119.8745 121.005 120.9319 119.6342 119.4338 120.3718 120.0371 119.5908 108.2919 128.3184 123.3897 107.9995 132.2465 119.7537 112.6394 111.5614 111.5858 106.722 106.5438 107.4548 111.2708 111.1333 112.7743 107.2366 107.0194 107.1159 115.5946 121.8204 122.5848 117.1967 120.6355 122.1677 122.0353 119.1607 118.804 122.03 119.2891 118.6809 122.9817 107.5095 129.3595 112.2766 108.9645 110.6283 109.1353 107.9318 107.7935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 22 22 22 6 6 15 15 9 9 23 23 38 38 22 22 22 38 38 38 2 2 9 9 24 24 2 2 7 7 24 24 6 6 10 10 6 6 8 8 7 7 16 16 7 7 7 12 12 12 7 7 25 25 10 10 17 17 10 10 10 13 13 13 8 8 26 26 1 1 18 18 1 1 15 15 4 4 14 14 14 14 34 34 15 15 35 35 18 18 36 36 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 9 9 14 14 6 6 6 22 22 9 9 15 15 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 16 16 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 6 15 18 7 9 24 3 5 1 6 14 19 2 3 2 3 39 40 41 39 40 41 8 10 8 10 8 10 1 4 1 4 1 4 12 16 12 16 11 25 11 25 13 26 13 26 28 29 30 28 29 30 13 17 13 17 12 27 12 27 31 32 33 31 32 33 11 27 11 27 4 19 4 19 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 -0.0277 -179.7202 -0.1395 179.8808 -145.5112 95.4268 -23.5248 2.7222 178.6567 0.1816 179.7855 -0.2616 179.9474 166.4237 -17.9877 12.9025 -171.5089 -93.6679 145.3119 26.9772 60.3912 -60.6291 -178.9637 153.2442 -27.1815 -90.279 89.2953 33.9227 -146.5031 -148.2917 32.0994 95.7002 -83.9087 -30.1369 150.2542 -179.5373 0.934 0.8929 -178.6358 179.4501 -0.4881 -0.9774 179.0844 -0.2419 179.8248 179.2932 -0.6401 173.0043 -66.995 53.2159 -6.5175 113.4832 -126.3059 0.3913 -179.679 -179.6711 0.2585 0.2605 -179.9522 -179.6683 0.119 -55.9804 63.4513 -176.2514 123.9479 -116.6204 3.6769 -0.333 179.8787 179.6004 -0.1879 0.2516 -179.9266 -179.7674 0.0544 179.9078 0.0794 -0.0693 -179.8976 179.7478 -0.1952 -0.0232 -179.9663 0.0576 -179.9118 179.8845 -0.0849 0.0133 -179.9874 179.9554 -0.0453 -0.0322 179.9685 179.9373 -0.062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 246 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= 15225 NPrTT= 78352 LenC2= 13152 LenP2D= 41116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.61D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00166 0.00233 0.00489 0.00728 0.00778 0.00962 0.01536 0.01575 0.01605 0.01631 0.01806 0.01819 0.01921 0.01985 0.02015 0.02033 0.02069 0.02074 0.02092 0.02134 0.02136 0.02149 0.02176 0.02187 0.02332 0.02477 0.03146 0.04450 0.05902 0.06695 0.07156 0.07179 0.07227 0.07268 0.07421 0.07541 0.07833 0.08914 0.14294 0.15084 0.15440 0.15584 0.15871 0.15968 0.15999 0.16001 0.16002 0.16010 0.16017 0.16024 0.16045 0.16080 0.16119 0.16278 0.16441 0.18245 0.20559 0.20943 0.21988 0.22104 0.22583 0.22738 0.23164 0.23852 0.24197 0.24651 0.24910 0.24967 0.25440 0.25751 0.26442 0.29103 0.30808 0.31955 0.32252 0.32816 0.32883 0.33218 0.33276 0.33328 0.33492 0.33695 0.33722 0.33810 0.33985 0.34166 0.34565 0.34688 0.34739 0.34834 0.34928 0.34975 0.35082 0.35267 0.35414 0.36903 0.38127 0.38893 0.40606 0.41821 0.42494 0.42780 0.43648 0.44277 0.44615 0.45260 0.45610 0.45912 0.46230 0.46920 0.48007 0.48415 0.51024 0.52377 0.60406 0.87634 RFO step: Lambda=-4.45040963D-08. 1 2 0.00122673 0.00000080 0.00000063 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.72493 2.66580 2.85906 2.67819 2.37900 2.49707 2.68432 2.59565 2.76843 1.92791 2.87202 2.83166 2.08326 2.69870 2.67546 2.67777 2.87375 2.67299 2.06963 2.67708 2.87087 2.66818 2.07227 2.07311 2.69234 2.64599 2.66535 2.08477 2.08974 2.09223 2.09029 2.09081 2.08589 2.67439 2.06536 2.66886 2.06642 2.69316 2.06958 2.06942 2.08945 2.08950 2.08131 1.80911 2.00072 1.84254 2.13206 2.04574 2.10538 1.92994 1.82348 1.86300 2.01588 1.93555 1.88704 2.10055 2.08044 2.10193 2.05051 2.14141 2.09125 1.98937 2.00212 2.29129 2.12471 2.06976 2.08864 2.05565 2.10822 2.11930 2.12498 2.07398 2.08422 2.10858 2.08669 2.08792 1.87949 2.24366 2.16002 1.90425 2.28412 2.09481 1.92724 1.94129 1.95536 1.88784 1.87165 1.87750 1.94094 1.94384 1.94582 1.86749 1.88185 1.88044 2.01818 2.13379 2.13121 2.04673 2.10909 2.12736 2.12421 2.07827 2.08071 2.12241 2.08427 2.07650 2.17436 1.89846 2.21032 1.94232 1.94180 1.88347 1.90169 1.89726 1.89622 -0.00244 3.11238 0.00111 3.13891 -1.58634 2.51724 0.52060 -0.09144 3.05941 0.00267 -3.10656 -0.00183 3.14124 3.12596 -0.00613 -0.02164 3.12945 -2.08742 2.07144 -0.00720 1.06039 -1.06394 3.14061 2.06919 -1.04797 -2.14830 1.01772 0.00603 -3.11113 -1.66993 1.43911 2.48934 -0.68480 0.30968 -2.86446 -3.11513 0.02051 0.00172 3.13737 3.11248 -0.04242 -0.00466 3.12363 0.00132 3.13988 -3.13450 0.00406 -3.08821 -0.99207 1.10999 0.04730 2.14344 -2.03769 0.00435 3.13933 -3.12380 0.01118 -0.00125 3.13950 -3.13620 0.00456 -1.02286 1.05845 -3.12370 2.11188 -2.08999 0.01104 -0.00157 3.14087 -3.14011 0.00232 0.00037 3.14067 -3.13765 0.00265 -3.14064 0.00277 -0.00339 3.14002 3.13978 -0.00074 -0.00020 -3.14071 0.00186 -3.13974 -3.14154 0.00004 -0.00123 3.14113 3.13927 -0.00155 0.00039 3.14121 -3.14120 -0.00037 -0.00005 0.00004 -0.00004 0.00003 -0.00002 0.00001 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00006 -0.00003 0.00002 0.00001 -0.00008 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00001 0.00003 -0.00005 0.00001 0.00004 -0.00005 -0.00004 0.00009 0.00003 0.00002 -0.00057 -0.00057 -0.00060 0.00033 0.00026 0.00002 -0.00013 0.00000 0.00002 0.00016 0.00008 0.00009 0.00001 -0.00065 -0.00069 -0.00062 -0.00057 -0.00062 -0.00055 -0.00002 0.00003 0.00002 0.00008 0.00006 0.00011 0.00063 0.00079 0.00058 0.00073 0.00056 0.00071 0.00003 -0.00005 -0.00002 -0.00010 0.00008 0.00003 0.00013 0.00008 -0.00017 -0.00004 -0.00010 0.00004 0.00041 0.00048 0.00040 0.00032 0.00040 0.00032 -0.00004 -0.00003 0.00001 0.00002 -0.00015 0.00006 -0.00016 0.00005 0.00004 0.00002 0.00002 0.00005 0.00003 0.00003 0.00027 0.00005 0.00013 -0.00008 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00005 0.00000 0.00008 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00008 -0.00004 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00013 0.00010 -0.00001 -0.00001 0.00000 0.00002 0.00017 -0.00004 -0.00006 0.00001 -0.00003 0.00006 0.00000 0.00008 -0.00006 -0.00002 0.00007 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00009 -0.00008 0.00009 0.00000 -0.00009 0.00008 -0.00002 -0.00008 -0.00002 0.00000 0.00003 -0.00009 0.00011 -0.00001 0.00000 0.00004 -0.00004 0.00006 -0.00018 0.00012 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00005 0.00005 -0.00002 -0.00002 0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00006 0.00008 -0.00003 0.00004 0.00003 -0.00005 0.00007 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00006 -0.00010 -0.00002 0.00000 -0.00002 0.00004 -0.00060 -0.00061 -0.00060 0.00027 0.00018 0.00005 0.00004 -0.00007 -0.00005 -0.00018 -0.00028 0.00023 0.00013 -0.00017 -0.00019 -0.00009 -0.00059 -0.00062 -0.00051 -0.00010 -0.00024 -0.00008 -0.00022 -0.00005 -0.00019 0.00143 0.00145 0.00135 0.00137 0.00134 0.00136 -0.00021 -0.00022 -0.00006 -0.00008 0.00014 -0.00004 0.00000 -0.00018 -0.00001 0.00012 0.00001 0.00014 0.00220 0.00226 0.00223 0.00218 0.00225 0.00221 0.00013 0.00017 0.00031 0.00035 -0.00020 -0.00001 -0.00024 -0.00005 0.00000 0.00002 -0.00001 0.00004 0.00006 0.00003 0.00014 -0.00004 0.00001 -0.00018 0.00006 0.00004 0.00000 -0.00002 -0.00009 -0.00003 -0.00001 0.00005 0.00004 -0.00002 0.00006 0.00000 0.00000 0.00000 -0.00006 -0.00005 -0.00007 -0.00003 -0.00001 0.00002 0.00004 0.00001 0.00004 0.00000 2.72480 2.66590 2.85905 2.67818 2.37899 2.49709 2.68449 2.59562 2.76836 1.92792 2.87199 2.83171 2.08326 2.69878 2.67541 2.67775 2.87382 2.67299 2.06965 2.67709 2.87086 2.66819 2.07227 2.07311 2.69227 2.64598 2.66532 2.08480 2.08973 2.09223 2.09030 2.09081 2.08590 2.67440 2.06536 2.66889 2.06642 2.69316 2.06958 2.06942 2.08946 2.08952 2.08130 1.80913 2.00081 1.84247 2.13215 2.04573 2.10529 1.93002 1.82346 1.86292 2.01586 1.93555 1.88708 2.10047 2.08055 2.10191 2.05050 2.14146 2.09121 1.98944 2.00194 2.29141 2.12473 2.06979 2.08859 2.05566 2.10823 2.11927 2.12499 2.07392 2.08427 2.10856 2.08667 2.08795 1.87946 2.24368 2.16004 1.90428 2.28408 2.09483 1.92718 1.94136 1.95533 1.88788 1.87168 1.87744 1.94101 1.94383 1.94579 1.86748 1.88184 1.88044 2.01817 2.13380 2.13121 2.04671 2.10910 2.12737 2.12420 2.07827 2.08071 2.12241 2.08426 2.07651 2.17440 1.89845 2.21030 1.94233 1.94182 1.88347 1.90168 1.89732 1.89613 -0.00246 3.11238 0.00108 3.13895 -1.58694 2.51663 0.52000 -0.09117 3.05959 0.00272 -3.10653 -0.00190 3.14119 3.12578 -0.00641 -0.02142 3.12958 -2.08759 2.07125 -0.00729 1.05979 -1.06455 3.14009 2.06909 -1.04821 -2.14838 1.01751 0.00598 -3.11132 -1.66850 1.44056 2.49069 -0.68343 0.31102 -2.86310 -3.11534 0.02029 0.00166 3.13729 3.11262 -0.04246 -0.00466 3.12345 0.00131 3.14000 -3.13449 0.00420 -3.08602 -0.98981 1.11221 0.04948 2.14569 -2.03548 0.00447 3.13950 -3.12350 0.01154 -0.00145 3.13949 -3.13643 0.00450 -1.02286 1.05847 -3.12371 2.11192 -2.08993 0.01107 -0.00143 3.14082 -3.14010 0.00215 0.00043 3.14072 -3.13766 0.00263 -3.14072 0.00274 -0.00340 3.14007 3.13982 -0.00075 -0.00014 -3.14071 0.00186 -3.13974 3.14158 -0.00001 -0.00130 3.14110 3.13926 -0.00153 0.00043 3.14122 -3.14116 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.006218 0.001227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.433095e-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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 23 23 23 9 14 6 22 22 9 15 22 23 38 7 9 24 8 10 12 16 11 25 13 17 13 26 27 15 18 19 28 29 30 31 32 33 20 34 21 35 21 36 37 39 40 41 1.442 1.4107 1.5129 1.4172 1.2589 1.3214 1.4205 1.3736 1.465 1.0202 1.5198 1.4984 1.1024 1.4281 1.4158 1.417 1.5207 1.4145 1.0952 1.4166 1.5192 1.4119 1.0966 1.097 1.4247 1.4002 1.4104 1.1032 1.1058 1.1072 1.1061 1.1064 1.1038 1.4152 1.0929 1.4123 1.0935 1.4252 1.0952 1.0951 1.1057 1.1057 1.1014 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 6 9 22 22 23 2 2 2 7 7 9 6 6 8 7 7 12 1 1 4 7 7 11 10 10 13 8 8 13 11 11 12 1 1 15 4 4 14 8 8 8 28 28 29 11 11 11 31 31 32 14 14 20 15 15 21 18 18 21 19 19 20 2 2 3 5 5 5 39 39 40 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 22 22 22 23 23 23 23 23 23 14 22 15 23 38 38 7 9 24 9 24 24 8 10 10 12 16 16 4 6 6 11 25 25 13 17 17 13 26 26 12 27 27 15 18 18 14 19 19 28 29 30 29 30 30 31 32 33 32 33 33 20 34 34 21 35 35 21 36 36 20 37 37 3 5 5 39 40 41 40 41 41 103.6544 114.6329 105.57 122.1578 117.2121 120.6293 110.5772 104.4775 106.7419 115.5015 110.8989 108.1196 120.3529 119.2005 120.4317 117.4854 122.694 119.8198 113.9827 114.7133 131.2814 121.737 118.5885 119.6701 117.78 120.7919 121.427 121.7526 118.8301 119.4171 120.8127 119.5583 119.629 107.6871 128.5523 123.7602 109.1057 130.8705 120.0238 110.4229 111.2276 112.0341 108.1651 107.2378 107.5728 111.2079 111.3741 111.4872 106.9995 107.8223 107.7414 115.6334 122.257 122.1095 117.269 120.8421 121.8889 121.7081 119.076 119.2159 121.6053 119.4201 118.9746 124.5819 108.7737 126.642 111.2866 111.2568 107.915 108.9586 108.7052 108.6456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 22 22 22 6 6 15 15 9 9 23 23 38 38 22 22 22 38 38 38 2 2 9 9 24 24 2 2 7 7 24 24 6 6 10 10 6 6 8 8 7 7 16 16 7 7 7 12 12 12 7 7 25 25 10 10 17 17 10 10 10 13 13 13 8 8 26 26 1 1 18 18 1 1 15 15 4 4 14 14 14 14 34 34 15 15 35 35 18 18 36 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 9 9 14 14 6 6 6 22 22 9 9 15 15 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 16 16 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 6 15 18 7 9 24 3 5 1 6 14 19 2 3 2 3 39 40 41 39 40 41 8 10 8 10 8 10 1 4 1 4 1 4 12 16 12 16 11 25 11 25 13 26 13 26 28 29 30 28 29 30 13 17 13 17 12 27 12 27 31 32 33 31 32 33 11 27 11 27 4 19 4 19 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 -0.1399 178.3264 0.0634 179.8463 -90.8908 144.227 29.8281 -5.2391 175.2915 0.1529 -177.9929 -0.1051 179.9797 179.1043 -0.3513 -1.2401 179.3044 -119.6003 118.6849 -0.4125 60.7556 -60.9591 179.9434 118.5558 -60.0442 -123.0887 58.3113 0.3454 -178.2546 -95.68 82.4551 142.6287 -39.2361 17.7433 -164.1216 -178.4839 1.1753 0.0987 179.7579 178.3319 -2.4302 -0.2669 178.9709 0.0759 179.902 -179.5936 0.2326 -176.9417 -56.8414 63.5975 2.7099 122.8101 -116.751 0.249 179.8706 -178.9808 0.6408 -0.0718 179.8801 -179.6908 0.261 -58.6057 60.6449 -178.975 121.0019 -119.7474 0.6326 -0.0898 179.9583 -179.915 0.1332 0.0214 179.9473 -179.7743 0.1516 -179.9452 0.1587 -0.1941 179.9099 179.8962 -0.0422 -0.0112 -179.9496 0.1066 -179.894 180.0028 0.0022 -0.0707 179.9735 179.867 -0.0888 0.0221 179.9781 -179.9773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.20419999999984 AuxInfo=1/0/N:17,16,23,21,20,19,18,13,12,10,11,8,7,15,14,6,9,22,5,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.2,21.1/rA:41OOO1N2NCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s1s4s6;s7;s10;s8;s11s12;s1;s4s14;s8;s11;s14;s15;s18;s19s20;s2s3s5;s5;s6;s10;s12;s13;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.607678 0.000000 3.986408 2.298013 0.000000 2.308172 2.951553 4.195992 0.000000 5.432934 2.247788 2.350328 4.590636 0.000000 2.442195 1.457563 2.715894 2.593855 3.600394 0.000000 3.293004 2.377145 4.036881 3.369761 4.544702 1.509388 0.000000 3.600825 3.661012 4.891354 4.347007 5.770054 2.529789 1.410219 0.000000 1.439940 2.383698 3.418553 1.313586 4.320134 1.502982 2.484804 3.328479 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5.3343 17.1922 -33.2992 -3.0235 -5455.9123 -3324.7405 -1334.8004 -156.9996 25.3977 -281.2920 134.7872 -27.0285 -25.9299 -1459.0171 -1092.1547 -843.2791 -11.4315 4.7966 -55.5485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:17,16,23,21,20,19,18,13,12,10,11,8,7,15,14,6,9,22,5,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.2,21.1/rA:41OOO1N2NCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s1s4s6;s7;s10;s8;s11s12;s1;s4s14;s8;s11;s14;s15;s18;s19s20;s2s3s5;s5;s6;s10;s12;s13;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.223313 0.000000 4.410930 2.370392 0.000000 2.318255 3.210010 5.223871 0.000000 5.142894 2.268970 2.352770 5.382396 0.000000 2.476150 1.512950 2.785212 2.569847 3.653373 0.000000 3.747932 2.493022 3.464754 3.147333 4.371151 1.519807 0.000000 4.609648 3.589480 3.687052 4.385285 5.132766 2.557885 1.428088 0.000000 1.441970 2.380735 4.063672 1.321393 4.591030 1.498448 2.552669 3.674237 0.000000 4.526629 3.050503 4.519139 3.151466 4.816763 2.532550 1.415794 2.468221 3.123343 0.000000 5.848717 4.362869 5.535015 4.375950 5.872837 3.849070 2.472262 2.883330 4.468871 1.414485 0.000000 5.893730 4.731500 4.860665 5.308517 6.117769 3.836564 2.432130 1.417014 4.844898 2.799423 2.459602 0.000000 6.415761 5.046096 5.658868 5.311795 6.440563 4.339112 2.819927 2.471295 5.168391 2.423952 1.416649 1.411942 0.000000 1.410680 4.282467 5.763283 2.317851 6.205632 3.637208 4.736381 5.695843 2.242694 5.227022 6.496128 6.860785 7.206926 0.000000 2.289345 4.269496 6.161770 1.420483 6.324300 3.669222 4.453127 5.580606 2.184374 4.557964 5.734657 6.555998 6.627433 1.424724 0.000000 4.639263 4.076339 3.388493 5.131986 5.387862 3.017787 2.588080 1.520723 4.137302 3.879886 4.403600 2.542373 3.854200 5.873198 6.115055 0.000000 6.900609 5.376928 6.803212 5.069264 6.740579 5.080444 3.862813 4.402500 5.475821 2.551246 1.519200 3.858976 2.561093 7.341335 6.353311 5.922791 0.000000 2.532313 5.536125 6.828675 3.660419 7.287310 4.950790 6.091952 6.963683 3.621469 6.620968 7.870609 8.145742 8.546641 1.400197 2.491503 6.978156 8.692572 0.000000 3.623374 5.548737 7.542196 2.574706 7.526645 5.032135 5.677014 6.810238 3.571103 5.557463 6.590564 7.657197 7.568934 2.455628 1.410440 7.428122 6.958418 2.909128 0.000000 3.744567 6.547944 8.078135 4.202710 8.332459 6.003793 7.010949 7.961320 4.558135 7.317802 8.489204 9.034722 9.273183 2.382842 2.805679 8.134770 9.118290 1.415226 2.476952 0.000000 4.161060 6.553076 8.383118 3.787978 8.435830 6.036818 6.838154 7.895944 4.538794 6.870553 7.937062 8.822823 8.847103 2.770471 2.410237 8.327594 8.357373 2.480747 1.412299 1.425160 0.000000 4.144493 1.417239 1.258911 4.582512 1.373559 2.466780 3.270966 3.943325 3.597139 4.023310 5.155915 5.073781 5.586217 5.356716 5.566217 4.082643 6.249097 6.493208 6.878813 7.627677 7.791333 0.000000 6.380556 3.670934 2.913747 6.823956 1.464988 4.940247 5.581848 6.112272 5.961850 6.093747 7.023207 7.026015 7.435512 7.495844 7.727928 6.164862 7.893024 8.490965 8.940581 9.591357 9.789208 2.484936 0.000000 2.484591 2.113112 2.337808 3.383214 3.843143 1.102413 2.172662 2.642482 2.118526 3.451398 4.642405 4.051801 4.858742 3.845161 4.238971 2.492706 5.989025 4.999571 5.644290 6.212144 6.477055 2.505343 4.929250 0.000000 4.354348 2.895974 4.832585 2.631341 4.678131 2.706482 2.165154 3.449872 2.916217 1.095201 2.175754 3.894392 3.421935 4.858947 4.019393 4.750930 2.757102 6.242818 4.907470 6.818832 6.261146 4.081367 6.051192 3.778135 0.000000 6.684681 5.642796 5.407010 6.296570 6.880248 4.722589 3.427479 2.170040 5.760481 3.895978 3.446622 1.096598 2.171883 7.692516 7.484461 2.725731 4.731682 8.920007 8.592575 9.849381 9.705613 5.816249 7.648857 4.746787 4.990973 0.000000 7.484133 6.104869 6.638232 6.300072 7.382463 5.436117 3.916896 3.456771 6.236071 3.422626 2.178008 2.174542 1.097042 8.230843 7.593095 4.716736 2.771157 9.557705 8.451533 10.231327 9.742613 6.593668 8.304958 5.934814 4.336137 2.492909 0.000000 5.691808 5.107415 4.187666 6.148265 6.239898 4.102945 3.487338 2.168069 5.209586 4.635745 4.880614 2.618184 4.029058 6.896868 7.129348 1.103214 6.372213 7.960728 8.407540 9.106573 9.301111 4.992991 6.873988 3.585224 5.602082 2.334032 4.691730 0.000000 4.620456 3.672329 2.439702 5.367179 4.617037 2.947015 2.898506 2.180199 4.228613 4.235998 4.920254 3.292714 4.516816 5.969702 6.337205 1.105841 6.414681 7.048129 7.713778 8.290238 8.575534 3.341831 5.244925 2.236944 4.988120 3.521926 5.411754 1.789033 0.000000 4.078222 4.335964 3.853026 4.857353 5.877488 3.062846 2.954846 2.191279 3.842031 4.280440 4.937857 3.267104 4.505222 5.244902 5.632979 1.107162 6.431813 6.230997 6.921198 7.396957 7.691683 4.512465 6.735009 2.393158 5.041484 3.467571 5.386233 1.779552 1.785495 0.000000 6.754108 5.658687 7.334607 4.711738 7.227302 5.275773 4.211617 4.907976 5.363256 2.867443 2.178832 4.506504 3.297548 6.985722 5.861084 6.406538 1.106135 8.277957 6.276277 8.549187 7.669199 6.711480 8.482710 6.241905 2.800087 5.408899 3.548930 6.932575 6.955715 6.750985 0.000000 7.175764 5.261210 6.753251 5.338267 6.332529 5.281922 4.224942 4.915028 5.733995 2.883527 2.181125 4.506390 3.292446 7.635075 6.640990 6.411907 1.106409 8.997637 7.245088 9.426693 8.655353 6.062551 7.428957 6.239953 2.833495 5.405105 3.536140 6.920710 6.738051 6.995034 1.778563 0.000000 7.859646 6.346999 7.570793 6.081376 7.619818 5.988578 4.652087 4.919290 6.454675 3.469419 2.180559 4.077431 2.668399 8.320423 7.343982 6.407375 1.103807 9.660955 7.916233 10.078355 9.303111 7.118626 8.686741 6.820120 3.827484 4.755662 2.416553 6.688417 6.972274 6.970480 1.785864 1.785166 0.000000 2.868284 5.907340 6.859742 4.503209 7.486975 5.339502 6.575667 7.318915 4.192564 7.279946 8.554770 8.574496 9.123301 2.188287 3.485518 7.108901 9.489088 1.092940 4.002050 2.200388 3.479669 6.671599 8.568514 5.169090 6.990825 9.272478 10.153574 8.055508 7.089272 6.301227 9.152583 9.794575 10.446583 0.000000 4.472223 5.929908 8.064864 2.903700 7.892848 5.472548 5.890776 7.062494 4.117643 5.507060 6.385653 7.746803 7.459954 3.452946 2.183233 7.867930 6.520693 4.002619 1.093504 3.475560 2.195911 7.319049 9.337282 6.225344 4.775828 8.714818 8.259280 8.815577 8.215029 7.457566 5.723154 6.789261 7.445201 5.095531 0.000000 4.675075 7.544698 8.970661 5.296908 9.242024 7.020145 8.061972 8.967441 5.602766 8.406189 9.573606 10.056430 10.332402 3.383068 3.900555 9.052005 10.200665 2.169953 3.456747 1.095174 2.180400 8.561570 10.447818 7.150044 7.913355 10.838421 11.285486 10.001078 9.189549 8.259062 9.611032 10.513901 11.152087 2.528582 4.367234 0.000000 5.255449 7.553974 9.448503 4.719849 9.406026 7.070871 7.799799 8.867335 5.576474 7.720017 8.708147 9.723618 9.659014 3.865214 3.408050 9.354777 8.991308 3.458533 2.170994 2.177694 1.095089 8.816863 10.765293 7.550987 7.063673 10.610856 10.504116 10.310579 9.637628 8.718062 8.213080 9.284320 9.906683 4.369172 2.528016 2.490203 0.000000 5.203317 2.337075 3.223630 5.114349 1.020204 3.843654 4.545045 5.518088 4.547803 4.723791 5.796705 6.442940 6.567096 6.087113 6.035510 5.984509 6.473362 7.180007 7.121882 8.093089 8.067693 2.051604 2.170239 4.272067 4.366867 7.304694 7.497591 6.887670 5.336113 6.431865 6.872066 5.964518 7.408504 7.493628 7.398014 9.015909 8.977592 0.000000 6.697755 4.287213 3.674124 7.289498 2.131862 5.609308 6.432617 7.045282 6.450212 6.944123 7.956326 8.033323 8.443966 7.723794 8.042326 7.033560 8.783924 8.589753 9.198238 9.665046 9.935321 3.216205 1.105689 5.567351 6.788646 8.677013 9.340598 7.784304 6.087783 7.499790 9.301747 8.286873 9.625568 8.601832 9.643101 10.450256 10.885660 2.577240 0.000000 7.241638 4.292806 3.661758 7.423951 2.131515 5.574940 5.978994 6.467323 6.662071 6.313835 7.072410 7.196540 7.473826 8.335156 8.429179 6.663933 7.811774 9.397552 9.604452 10.448295 10.539770 3.210694 1.105716 5.676478 6.286937 7.796874 8.245598 7.287492 5.796383 7.358149 8.485795 7.242803 8.529909 9.544253 9.900504 11.340173 11.488800 2.577897 1.799875 0.000000 6.409310 3.919289 2.446519 7.099394 2.086118 4.943445 5.554559 5.848757 6.090388 6.275288 7.169510 6.786880 7.384916 7.640869 8.002899 5.660661 8.194043 8.611058 9.294697 9.808197 10.109021 2.537474 1.101382 4.708532 6.403883 7.282819 8.247208 6.274266 4.651607 6.244705 8.832457 7.846058 8.931821 8.591418 9.761649 10.647520 11.129906 3.017913 1.793509 1.792863 0.000000 0.3053573 0.1710810 0.1344747 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= 255 256 256 256 256 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 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 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 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= 15225 NPrTT= 78352 LenC2= 13023 LenP2D= 40550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.93D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1030.13046779992 -1030.08506687603 0.045400923890 -1030.42629051584 -0.341223639808 -1030.45749944712 -0.031208931277 -1030.55950757911 -0.102008131996 -1030.56465862049 -0.005151041380 -1030.56521725508 -0.000558634584 -1030.56530431787 -0.000087062794 -1030.56531413524 -0.000009817368 -1030.56503372230 0.000280412943 -1030.56503361415 0.000000108143 -1030.56503426862 -0.000000654463 -1030.56503452674 -0.000000258129 -1030.56503456050 -0.000000033751 -1030.56503456181 -0.000000001310 -1030.56503456201 -0.000000000200 -1030.56503456208 -0.000000000070 -1030.56503456 17 1.026452091374e+03 -6.123378797530e+03 2.206297333391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05179490e-01 -1.82002483e-02 -6.34260069e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001682265 -0.001455681 0.004527511 -0.006461767 0.000405868 -0.011236864 0.030773874 -0.012057811 0.054324838 -0.003609578 -0.004094773 -0.007498173 0.019197822 -0.009760842 0.008864823 0.001268223 -0.006288070 0.000356363 -0.001321543 0.000624574 0.003650212 -0.000967304 0.003717218 0.003168018 0.007535945 0.002726972 0.011249900 0.001766874 -0.002320089 -0.004460474 -0.002406659 0.000847418 -0.003868525 -0.001132418 0.003241310 0.003866310 -0.004983449 0.002895488 -0.001232435 0.003694937 0.000925266 -0.009530962 -0.009254063 -0.002110175 0.015092161 0.009835073 0.003371833 0.010743203 -0.005507537 -0.000601743 -0.010178542 -0.006849788 -0.002440453 0.008478518 -0.006375495 -0.006371860 -0.009593634 0.011548426 0.007336456 -0.000341817 0.010278367 0.005783074 -0.003614057 -0.032807608 -0.000538722 -0.052722451 -0.007500582 -0.003346164 0.003077237 0.001432734 0.006625499 -0.011666338 -0.000428445 -0.000531737 -0.000442816 -0.000509746 0.002773640 0.004189831 -0.004355342 0.002591307 -0.001789597 -0.004019343 0.002637974 0.000523355 0.001233552 -0.004448892 0.003196726 0.000330249 -0.001464546 0.001519658 0.002380417 -0.000289746 -0.003729539 -0.001568568 -0.004403604 -0.001622933 -0.003112982 0.003180188 0.001126678 0.000672590 0.001518662 0.004890453 0.000267603 -0.000561206 -0.003469134 0.002314087 0.001727579 0.001207542 0.002594553 0.001214589 -0.002151138 -0.002769957 0.005113181 0.001170976 0.002077867 0.000409219 -0.001961819 0.001103465 -0.001168544 -0.000388458 -0.002682217 0.004587343 -0.003724609 0.054324838 0.009505235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1030.58083065056 -1030.58086550608 -0.000034855525 -1030.58083992115 0.000025584930 -1030.58083648128 0.000003439868 -1030.58084103408 -0.000004552794 -1030.58084096539 0.000000068693 -1030.58084109415 -0.000000128770 -1030.58084109664 -0.000000002485 -1030.58084109691 -0.000000000267 -1030.58084109694 -0.000000000029 -1030.58084109691 0.000000000025 -1030.58084110 11 1.025626744152e+03 -6.072731880934e+03 2.181627975412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838004 -18.797503 -18.744962 -14.033505 -14.015907 -10.043524 -10.001019 -9.976908 -9.973158 -9.947519 -9.933428 -9.926057 -9.922173 -9.921155 -9.918259 -9.909576 -9.908753 -9.905516 -9.896142 -9.894008 -9.891193 -9.885016 -9.878583 -1.035296 -1.001474 -0.923079 -0.862967 -0.853709 -0.789798 -0.776639 -0.727482 -0.703012 -0.692666 -0.677784 -0.657903 -0.642147 -0.632287 -0.584208 -0.571123 -0.566254 -0.547979 -0.546086 -0.527716 -0.506782 -0.492867 -0.475041 -0.456563 -0.447328 -0.433563 -0.424586 -0.419624 -0.413831 -0.412000 -0.407037 -0.396112 -0.391223 -0.382379 -0.372829 -0.365844 -0.363743 -0.358383 -0.355346 -0.352695 -0.345506 -0.342879 -0.338663 -0.323588 -0.320441 -0.316833 -0.309317 -0.301563 -0.296360 -0.290991 -0.286379 -0.250922 -0.242312 -0.233764 -0.228212 -0.224369 -0.221884 -0.211454 -0.201074 -0.079539 -0.041888 -0.035587 -0.023260 -0.015049 -0.002342 0.056360 0.061676 0.076944 0.082736 0.093796 0.098586 0.099946 0.105400 0.110119 0.118476 0.124244 0.131313 0.136459 0.137166 0.140081 0.143797 0.146059 0.151922 0.159589 0.160824 0.161571 0.168508 0.171242 0.175337 0.179548 0.186060 0.191176 0.195390 0.206284 0.216273 0.219853 0.224237 0.225064 0.236449 0.240929 0.248299 0.254030 0.258460 0.261347 0.265821 0.270225 0.276373 0.284125 0.289124 0.295216 0.305654 0.315116 0.319855 0.322964 0.326533 0.333147 0.339201 0.342470 0.343978 0.347181 0.352424 0.357424 0.366373 0.372283 0.376005 0.379303 0.385294 0.390297 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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1.01543 1.19011 1.19691 0.20793 0.40110 0.37768 1.13244 0.85925 0.95120 0.90879 1.28045 0.95253 1.17015 0.47354 0.19478 0.38499 1.13250 0.85922 0.97033 0.85721 1.08762 1.27483 1.02582 0.40818 0.45055 0.23453 1.15982 0.83020 0.89161 0.77282 1.01147 0.88785 1.01092 0.14879 0.16119 0.15458 1.15908 0.83130 0.82005 0.69032 1.19214 0.94743 0.98963 0.46902 0.09042 0.18701 1.17435 0.81384 0.72876 0.78896 0.91413 0.72079 0.94848 0.09823 0.02306 0.13443 1.17434 0.81385 0.74867 0.42472 0.85852 0.81624 0.92681 -0.09121 0.15032 -0.18855 1.17442 0.81389 0.75521 0.42603 0.89502 0.77564 0.89900 -0.06299 0.16259 -0.11145 1.17454 0.81380 0.79053 0.35846 0.80389 0.86288 0.82208 -0.03426 0.11263 0.11552 1.17436 0.81388 0.75011 0.59358 0.91232 0.77532 0.93283 0.09766 0.21490 0.20224 1.17440 0.81402 0.75497 0.39594 0.89728 0.78051 0.90006 -0.18698 0.16316 -0.13217 1.17439 0.81403 0.75273 0.53710 0.89952 0.78634 0.92724 0.11370 0.23565 0.16365 1.17441 0.81403 0.75323 0.55669 0.90958 0.78126 0.91555 0.19262 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0.23191 0.51490 0.25278 0.51505 0.25387 0.49017 0.17988 0.51127 0.25948 0.51120 0.25868 0.50471 0.22440 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 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.247913 -0.308105 -0.300793 -0.029250 -0.376394 -0.345033 0.366290 0.272651 0.179928 -0.467204 0.438809 -0.404365 -0.433740 0.236667 0.046819 -0.869144 -0.818935 -0.368233 -0.346594 -0.211763 -0.220982 0.339135 -0.606425 0.295040 0.264574 0.228204 0.228907 0.224808 0.288181 0.226614 0.233673 0.229089 0.219985 0.256033 0.255857 0.232316 0.231076 0.329952 0.229251 0.230123 0.270895 0.00000 4.73882431e-01 -3.88108919e-01 -7.57237449e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2045 -0.9865 -1.9247 2.4756 -116.8520 -117.2251 -130.5320 4.6551 0.5557 4.2971 4.6844 4.3113 -8.9957 4.6551 0.5557 4.2971 51.5623 -134.6055 -5.0048 11.0867 58.0929 0.8149 -4.0585 23.1865 -33.4844 -17.6358 -5511.8538 -3114.2330 -1660.5633 -477.7107 325.1578 -541.6911 474.4213 277.2432 477.0202 -1550.1641 -1223.0963 -875.6786 91.9995 57.3612 -183.6029 0 -1030.5808411 3.613E-9 2.162E-5 3.4827229,3.2053276,-6.6880506,3.4609235,0.4131413,3.1948064 C01 [X(C18H18N2O3)] 0.4738824 -0.3881089 -0.7572374 @ -0.000080819 -0.000037897 0.000001031 -0.000007202 0.000056778 0.000025675 0.000000730 -0.000008012 -0.000022659 -0.000070831 0.000000992 -0.000018173 -0.000023213 0.000002830 0.000038525 0.000009874 -0.000068995 -0.000009988 0.000011978 0.000001892 -0.000085170 -0.000039182 0.000029408 0.000015718 0.000056631 0.000022559 0.000005655 0.000011956 -0.000014180 0.000050571 -0.000005870 0.000000540 -0.000003563 0.000011378 -0.000014666 0.000007240 -0.000002548 0.000013279 -0.000006265 0.000025465 0.000038659 -0.000038468 0.000073481 0.000004730 0.000023248 0.000004504 -0.000000246 0.000019177 0.000007207 -0.000007711 0.000007997 -0.000003047 -0.000001892 0.000003421 -0.000022341 -0.000005041 -0.000002840 0.000000283 0.000001450 -0.000004300 0.000013142 -0.000002823 0.000003342 0.000009494 -0.000032407 0.000022893 0.000022245 0.000019220 -0.000013282 -0.000009467 0.000002202 0.000002634 0.000007299 0.000007984 -0.000012436 0.000007926 0.000003755 0.000004247 0.000000018 -0.000001627 -0.000003560 -0.000013756 0.000004048 0.000002915 0.000021432 0.000007658 -0.000004018 -0.000003310 -0.000010961 0.000001682 -0.000002588 -0.000000527 -0.000006735 -0.000000436 -0.000000340 -0.000000130 -0.000002523 0.000001349 0.000000698 0.000001495 -0.000000731 -0.000001503 0.000000106 -0.000002023 -0.000000631 -0.000000600 0.000000329 -0.000001395 -0.000001566 -0.000001295 -0.000002410 0.000004296 -0.000002634 -0.000001789 0.000002480 -0.000004500 -0.000000363 -0.000005771 -0.000002657 0.000006303 -0.000008351 0.000001502 -0.000003294 292.20419999999984 AuxInfo=1/0/N:17,16,23,21,20,19,18,13,12,10,11,8,7,15,14,6,9,22,5,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.2,21.1/rA:41OOO1N2NCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s1s4s6;s7;s10;s8;s11s12;s1;s4s14;s8;s11;s14;s15;s18;s19s20;s2s3s5;s5;s6;s10;s12;s13;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000190761 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:17,16,23,21,20,19,18,13,12,10,11,8,7,15,14,6,9,22,5,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.2,21.1/rA:41OOO1N2NCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s1s4s6;s7;s10;s8;s11s12;s1;s4s14;s8;s11;s14;s15;s18;s19s20;s2s3s5;s5;s6;s10;s12;s13;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12279.inp" -scrdir="/scratch/" chk=000190761-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000190761 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000207 0.000045 0.131271 0.027069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.640602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1834.8962993577 266 624 266 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 292.20419999999984 AuxInfo=1/0/N:17,16,23,21,20,19,18,13,12,10,11,8,7,15,14,6,9,22,5,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.2,21.1/rA:41OOO1N2NCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s1s4s6;s7;s10;s8;s11s12;s1;s4s14;s8;s11;s14;s15;s18;s19s20;s2s3s5;s5;s6;s10;s12;s13;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.223314 0.000000 4.410930 2.370393 0.000000 2.318255 3.210010 5.223872 0.000000 5.142895 2.268970 2.352771 5.382397 0.000000 2.476150 1.512949 2.785212 2.569848 3.653373 0.000000 3.747931 2.493022 3.464753 3.147333 4.371151 1.519806 0.000000 4.609648 3.589480 3.687052 4.385286 5.132766 2.557885 1.428088 0.000000 1.441970 2.380735 4.063672 1.321393 4.591030 1.498448 2.552669 3.674237 0.000000 4.526628 3.050502 4.519138 3.151466 4.816763 2.532549 1.415794 2.468221 3.123343 0.000000 5.848717 4.362869 5.535015 4.375950 5.872838 3.849070 2.472263 2.883330 4.468871 1.414485 0.000000 5.893729 4.731499 4.860664 5.308517 6.117769 3.836564 2.432130 1.417014 4.844898 2.799423 2.459602 0.000000 6.415761 5.046096 5.658868 5.311795 6.440563 4.339111 2.819927 2.471295 5.168391 2.423952 1.416649 1.411942 0.000000 1.410679 4.282467 5.763282 2.317851 6.205632 3.637208 4.736380 5.695842 2.242694 5.227021 6.496128 6.860784 7.206925 0.000000 2.289345 4.269496 6.161770 1.420483 6.324300 3.669223 4.453127 5.580606 2.184374 4.557964 5.734657 6.555998 6.627434 1.424724 0.000000 4.639263 4.076339 3.388493 5.131986 5.387863 3.017788 2.588080 1.520723 4.137303 3.879886 4.403601 2.542374 3.854200 5.873197 6.115055 0.000000 6.900609 5.376928 6.803212 5.069264 6.740580 5.080444 3.862814 4.402500 5.475821 2.551247 1.519200 3.858976 2.561094 7.341335 6.353311 5.922791 0.000000 2.532313 5.536126 6.828675 3.660418 7.287310 4.950790 6.091952 6.963683 3.621469 6.620967 7.870609 8.145742 8.546641 1.400197 2.491503 6.978156 8.692572 0.000000 3.623375 5.548737 7.542196 2.574705 7.526645 5.032134 5.677013 6.810238 3.571102 5.557462 6.590564 7.657196 7.568934 2.455629 1.410440 7.428122 6.958418 2.909128 0.000000 3.744568 6.547945 8.078136 4.202710 8.332460 6.003794 7.010950 7.961320 4.558135 7.317802 8.489204 9.034722 9.273184 2.382843 2.805679 8.134771 9.118290 1.415227 2.476953 0.000000 4.161061 6.553077 8.383118 3.787978 8.435830 6.036819 6.838153 7.895944 4.538794 6.870553 7.937061 8.822822 8.847103 2.770471 2.410237 8.327594 8.357373 2.480747 1.412300 1.425160 0.000000 4.144493 1.417238 1.258912 4.582512 1.373559 2.466780 3.270966 3.943325 3.597140 4.023309 5.155916 5.073781 5.586217 5.356716 5.566217 4.082643 6.249097 6.493208 6.878812 7.627677 7.791333 0.000000 6.380556 3.670934 2.913747 6.823956 1.464988 4.940247 5.581849 6.112272 5.961850 6.093747 7.023208 7.026016 7.435513 7.495843 7.727928 6.164862 7.893025 8.490965 8.940581 9.591357 9.789208 2.484935 0.000000 2.484591 2.113112 2.337808 3.383215 3.843143 1.102414 2.172662 2.642481 2.118527 3.451397 4.642406 4.051800 4.858742 3.845162 4.238972 2.492706 5.989025 4.999572 5.644290 6.212145 6.477056 2.505343 4.929250 0.000000 4.354348 2.895974 4.832585 2.631342 4.678132 2.706481 2.165154 3.449872 2.916217 1.095201 2.175753 3.894391 3.421935 4.858947 4.019393 4.750930 2.757102 6.242818 4.907470 6.818833 6.261146 4.081367 6.051193 3.778135 0.000000 6.684681 5.642796 5.407009 6.296570 6.880248 4.722589 3.427480 2.170040 5.760482 3.895978 3.446622 1.096599 2.171883 7.692516 7.484461 2.725731 4.731682 8.920007 8.592575 9.849382 9.705613 5.816250 7.648857 4.746787 4.990973 0.000000 7.484132 6.104869 6.638231 6.300072 7.382462 5.436116 3.916896 3.456771 6.236070 3.422626 2.178008 2.174542 1.097042 8.230843 7.593095 4.716736 2.771156 9.557705 8.451533 10.231327 9.742613 6.593668 8.304958 5.934813 4.336137 2.492910 0.000000 5.691807 5.107415 4.187664 6.148265 6.239898 4.102944 3.487338 2.168069 5.209586 4.635745 4.880615 2.618185 4.029058 6.896867 7.129348 1.103214 6.372214 7.960727 8.407540 9.106573 9.301111 4.992991 6.873988 3.585223 5.602081 2.334032 4.691731 0.000000 4.620456 3.672329 2.439701 5.367179 4.617037 2.947015 2.898506 2.180199 4.228613 4.235997 4.920254 3.292714 4.516816 5.969701 6.337205 1.105842 6.414681 7.048129 7.713778 8.290239 8.575534 3.341831 5.244925 2.236944 4.988120 3.521926 5.411753 1.789033 0.000000 4.078221 4.335964 3.853026 4.857353 5.877488 3.062846 2.954846 2.191279 3.842031 4.280440 4.937858 3.267104 4.505222 5.244901 5.632979 1.107162 6.431813 6.230997 6.921198 7.396958 7.691683 4.512466 6.735010 2.393158 5.041483 3.467571 5.386233 1.779552 1.785496 0.000000 6.754108 5.658687 7.334607 4.711738 7.227302 5.275773 4.211617 4.907976 5.363256 2.867444 2.178832 4.506503 3.297548 6.985722 5.861085 6.406539 1.106134 8.277957 6.276277 8.549188 7.669199 6.711480 8.482710 6.241905 2.800087 5.408899 3.548929 6.932575 6.955714 6.750985 0.000000 7.175765 5.261210 6.753251 5.338268 6.332530 5.281922 4.224943 4.915029 5.733995 2.883528 2.181125 4.506390 3.292446 7.635075 6.640991 6.411908 1.106409 8.997637 7.245088 9.426693 8.655354 6.062552 7.428958 6.239953 2.833495 5.405106 3.536139 6.920710 6.738051 6.995034 1.778562 0.000000 7.859646 6.346999 7.570793 6.081377 7.619818 5.988578 4.652087 4.919291 6.454675 3.469420 2.180559 4.077431 2.668400 8.320423 7.343982 6.407376 1.103807 9.660955 7.916232 10.078355 9.303110 7.118627 8.686742 6.820121 3.827484 4.755662 2.416553 6.688418 6.972274 6.970480 1.785864 1.785166 0.000000 2.868284 5.907340 6.859742 4.503209 7.486975 5.339502 6.575667 7.318915 4.192564 7.279946 8.554770 8.574495 9.123301 2.188287 3.485518 7.108900 9.489088 1.092940 4.002051 2.200389 3.479670 6.671599 8.568514 5.169090 6.990825 9.272478 10.153574 8.055507 7.089272 6.301227 9.152584 9.794575 10.446583 0.000000 4.472223 5.929908 8.064864 2.903699 7.892848 5.472547 5.890776 7.062494 4.117642 5.507060 6.385652 7.746802 7.459954 3.452946 2.183232 7.867930 6.520692 4.002618 1.093503 3.475560 2.195911 7.319049 9.337281 6.225344 4.775827 8.714818 8.259279 8.815576 8.215028 7.457565 5.723154 6.789261 7.445201 5.095531 0.000000 4.675075 7.544698 8.970661 5.296907 9.242024 7.020145 8.061971 8.967441 5.602765 8.406188 9.573605 10.056429 10.332402 3.383068 3.900555 9.052004 10.200664 2.169953 3.456747 1.095173 2.180400 8.561570 10.447818 7.150044 7.913355 10.838420 11.285485 10.001077 9.189548 8.259061 9.611032 10.513901 11.152086 2.528582 4.367234 0.000000 5.255449 7.553974 9.448502 4.719848 9.406026 7.070870 7.799798 8.867335 5.576473 7.720016 8.708146 9.723617 9.659014 3.865214 3.408049 9.354777 8.991308 3.458532 2.170993 2.177694 1.095089 8.816862 10.765293 7.550987 7.063672 10.610855 10.504115 10.310578 9.637628 8.718061 8.213080 9.284319 9.906682 4.369172 2.528015 2.490203 0.000000 5.203318 2.337075 3.223631 5.114349 1.020205 3.843654 4.545045 5.518088 4.547804 4.723790 5.796705 6.442940 6.567096 6.087113 6.035510 5.984509 6.473363 7.180007 7.121882 8.093090 8.067694 2.051604 2.170238 4.272067 4.366867 7.304694 7.497591 6.887670 5.336113 6.431866 6.872066 5.964519 7.408504 7.493628 7.398014 9.015909 8.977592 0.000000 6.697755 4.287212 3.674124 7.289498 2.131861 5.609307 6.432617 7.045282 6.450213 6.944122 7.956326 8.033323 8.443966 7.723794 8.042326 7.033561 8.783924 8.589754 9.198238 9.665047 9.935321 3.216205 1.105688 5.567351 6.788646 8.677013 9.340598 7.784304 6.087783 7.499790 9.301747 8.286874 9.625568 8.601832 9.643101 10.450256 10.885660 2.577240 0.000000 7.241638 4.292805 3.661758 7.423951 2.131514 5.574939 5.978994 6.467322 6.662071 6.313835 7.072410 7.196539 7.473825 8.335156 8.429179 6.663933 7.811774 9.397552 9.604451 10.448295 10.539770 3.210693 1.105716 5.676478 6.286937 7.796873 8.245598 7.287491 5.796382 7.358149 8.485795 7.242803 8.529909 9.544253 9.900504 11.340172 11.488799 2.577896 1.799875 0.000000 6.409310 3.919289 2.446518 7.099394 2.086117 4.943444 5.554558 5.848756 6.090388 6.275287 7.169510 6.786879 7.384916 7.640868 8.002899 5.660661 8.194043 8.611058 9.294697 9.808197 10.109021 2.537474 1.101382 4.708531 6.403882 7.282818 8.247207 6.274265 4.651606 6.244705 8.832456 7.846058 8.931821 8.591417 9.761648 10.647519 11.129905 3.017913 1.793510 1.792863 0.000000 C18H18N2O3 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 0 292.20419999999984 AuxInfo=1/0/N:17,16,23,21,20,19,18,13,12,10,11,8,7,15,14,6,9,22,5,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.2,21.1/rA:41OOO1N2NCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s1s4s6;s7;s10;s8;s11s12;s1;s4s14;s8;s11;s14;s15;s18;s19s20;s2s3s5;s5;s6;s10;s12;s13;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3053573 0.1710810 0.1344747 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 13023 LenP2D= 40550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.93D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 254 254 255 255 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1030.16626480241 -1030.05288594750 0.113378854908 -1030.41548899779 -0.362603050287 -1030.43707450823 -0.021585510436 -1030.56899490518 -0.131920396950 -1030.57924930614 -0.010254400968 -1030.58058227553 -0.001332969385 -1030.58083393641 -0.000251660884 -1030.58088530045 -0.000051364036 -1030.58088728564 -0.000001985194 -1030.58088675511 0.000000530535 -1030.58088788343 -0.000001128318 -1030.58088798998 -0.000000106555 -1030.58088804813 -0.000000058149 -1030.58088805075 -0.000000002618 -1030.58088805092 -0.000000000171 -1030.58088805091 0.000000000014 -1030.58088805 17 1.025626432260e+03 -6.072731240836e+03 2.181627621167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062456. 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= 35511 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= 1.51D-14 1.00D-09 XBig12= 4.89D+02 9.30D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.18D+02 2.52D+00. 123 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 5.49D-01 7.58D-02. 123 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 2.04D-04 1.52D-03. 91 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 4.35D-08 1.78D-05. 10 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 4.62D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.69D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 595 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.248 -9.119 206.675 10.498 26.322 188.501 455.409 -21.976 359.433 43.704 91.701 387.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4164.300S 2017-10-18T03:55:33.000+02:00 -18.83801 -18.79751 -18.74496 -14.03352 -14.01590 -10.04352 -10.00101 -9.97691 -9.97317 -9.94753 -9.93343 -9.92606 -9.92218 -9.92116 -9.91827 -9.90958 -9.90876 -9.90552 -9.89614 -9.89401 -9.89120 -9.88502 -9.87858 -1.03530 -1.00148 -0.92308 -0.86297 -0.85371 -0.78981 -0.77665 -0.72748 -0.70301 -0.69267 -0.67778 -0.65790 -0.64215 -0.63229 -0.58421 -0.57113 -0.56626 -0.54798 -0.54609 -0.52772 -0.50679 -0.49287 -0.47504 -0.45657 -0.44733 -0.43357 -0.42459 -0.41963 -0.41384 -0.41200 -0.40704 -0.39611 -0.39122 -0.38238 -0.37283 -0.36584 -0.36375 -0.35838 -0.35534 -0.35270 -0.34550 -0.34288 -0.33867 -0.32359 -0.32044 -0.31684 -0.30932 -0.30156 -0.29636 -0.29099 -0.28638 -0.25093 -0.24231 -0.23376 -0.22822 -0.22437 -0.22189 -0.21145 -0.20107 -0.07954 -0.04189 -0.03559 -0.02326 -0.01505 -0.00233 0.05635 0.06167 0.07693 0.08273 0.09380 0.09858 0.09995 0.10538 0.11012 0.11847 0.12425 0.13131 0.13646 0.13716 0.14008 0.14377 0.14606 0.15193 0.15959 0.16083 0.16158 0.16852 0.17119 0.17534 0.17955 0.18607 0.19118 0.19540 0.20627 0.21627 0.21985 0.22423 0.22506 0.23644 0.24090 0.24830 0.25405 0.25842 0.26134 0.26584 0.27022 0.27639 0.28411 0.28913 0.29520 0.30565 0.31511 0.31985 0.32294 0.32652 0.33316 0.33921 0.34246 0.34397 0.34717 0.35242 0.35742 0.36637 0.37230 0.37603 0.37930 0.38530 0.39027 0.39424 0.39986 0.40194 0.40851 0.41436 0.41805 0.42307 0.42832 0.43806 0.44261 0.44796 0.45402 0.45768 0.46177 0.47490 0.48065 0.48668 0.49663 0.50225 0.51351 0.53681 0.55243 0.55801 0.56292 0.57179 0.58441 0.59557 0.60367 0.60600 0.61818 0.62129 0.63271 0.64080 0.64365 0.66635 0.67610 0.69159 0.71759 0.72815 0.75402 0.75864 0.76864 0.77830 0.79311 0.81281 0.82746 0.85364 0.85777 0.87815 0.88732 0.89624 0.89877 0.91611 0.92805 0.94166 0.95006 0.95810 0.96893 0.97690 0.98915 0.99942 1.01809 1.04110 1.05310 1.06201 1.07351 1.08023 1.08442 1.09258 1.10426 1.11505 1.13165 1.13337 1.15885 1.18310 1.19400 1.21603 1.22318 1.23055 1.26717 1.28753 1.30364 1.32322 1.35007 1.37336 1.43570 1.44747 1.47637 1.49252 1.68107 1.74141 1.79703 22.29586 22.37003 22.37749 22.47953 22.51855 22.54000 22.55756 22.56964 22.59613 22.61494 22.64129 22.64949 22.66147 22.66753 22.71257 22.72640 22.75563 22.81765 31.46526 31.54074 41.51430 41.53175 41.54285 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 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.247914 -0.308109 -0.300857 -0.029321 -0.376369 -0.344925 0.366021 0.272750 0.180128 -0.467276 0.438860 -0.404287 -0.433697 0.236516 0.046759 -0.869186 -0.818867 -0.368201 -0.346538 -0.211825 -0.220875 0.339198 -0.606518 0.295000 0.264569 0.228194 0.228896 0.224810 0.288180 0.226613 0.233665 0.229068 0.219969 0.256019 0.255864 0.232344 0.231040 0.329956 0.229276 0.230153 0.270914 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 O O O N N C C C C C C C C C C C C C C C C C C -0.247914 -0.308109 -0.300857 -0.029321 -0.046413 -0.049925 0.366021 0.272750 0.180128 -0.202707 0.438860 -0.176093 -0.204801 0.236516 0.046759 -0.129583 -0.136165 -0.112182 -0.090674 0.020519 0.010165 0.339198 0.123825 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