Gaussian 09 GINC-KIMIK2030 CBGUSER 000252585 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:14,15,7,8,9,10,11,5,13,12,4,6,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:10.3,14.1/rA:40OO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s4;s6;s6;s1s2s3;s1;s13;s13;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17568.inp" -scrdir="/scratch/" chk=000252585.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 000252585 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 16 16 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 12 13 12 6 12 33 5 7 8 9 6 16 17 10 11 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 15 34 35 36 37 38 39 40 1.3868 1.4806 1.2184 1.5091 1.3825 1.0181 1.5521 1.5477 1.5374 1.5432 1.5468 1.1162 1.1083 1.5353 1.5425 1.094 1.0951 1.094 1.0955 1.0956 1.0948 1.095 1.0942 1.0926 1.0956 1.097 1.0995 1.0928 1.1019 1.095 1.5192 1.5199 1.1131 1.0949 1.1008 1.0964 1.0952 1.0978 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 12 6 6 12 5 5 5 7 7 8 4 4 4 6 6 16 3 3 3 5 5 10 4 4 4 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 1 1 2 1 1 1 14 14 15 13 13 13 35 35 36 13 13 13 38 38 39 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 12 33 33 7 8 9 8 9 9 6 16 17 16 17 17 5 10 11 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 3 3 14 15 34 15 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.7273 122.5651 118.5615 118.4554 107.28 112.913 110.6511 108.4139 108.034 109.3899 120.642 108.3616 107.7155 106.912 107.8709 104.162 110.6743 106.6603 107.3793 113.7421 108.5994 109.595 111.6836 111.4373 111.3848 107.4906 107.3485 107.2594 111.3515 111.6429 111.2617 107.8616 107.2704 107.232 111.0808 111.524 112.1096 107.199 107.1374 107.5342 112.116 110.2623 111.9306 107.052 108.105 107.1261 111.7122 111.0464 111.7487 107.6587 107.7225 106.7096 122.9834 108.1568 128.8491 108.0761 102.234 107.1586 114.208 111.7882 112.5845 111.6706 110.5689 111.7068 107.6084 107.8612 107.2192 111.2872 111.1122 111.4349 108.2015 107.9368 106.6735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 12 12 12 33 33 33 6 6 33 33 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 16 16 16 17 17 17 3 3 3 5 5 5 11 11 11 3 3 3 5 5 5 10 10 10 1 1 1 15 15 15 34 34 34 1 1 1 14 14 14 34 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 12 12 13 13 13 6 6 6 6 6 6 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 3 14 15 34 5 10 11 5 10 11 1 2 1 2 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 10 11 3 10 11 3 10 11 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 0.0051 178.9132 78.474 -160.72 -42.1506 -56.4702 179.3274 61.9097 115.9889 -8.2135 -125.6312 175.8651 -5.311 3.3984 -177.7777 158.528 34.9638 -77.1624 39.1454 -84.4188 163.455 -83.8445 152.5913 40.4652 57.3596 -62.8788 177.3806 179.5888 59.3504 -60.3902 -61.962 177.7997 58.0591 54.1042 -66.5206 173.7182 -64.6212 174.754 54.9928 177.7927 57.1679 -62.5933 -175.3275 -55.81 64.8398 -58.163 61.3545 -177.9958 59.6613 179.1788 -60.1714 -73.8601 46.1889 168.5048 50.3897 170.4388 -67.2453 161.9034 -78.0475 44.2684 -60.2128 -179.3846 61.4706 177.4957 58.3239 -60.8209 55.7306 -63.4413 177.414 177.019 -62.7775 56.2474 -63.2679 56.9356 175.9605 61.5326 -178.2639 -59.239 172.9294 -67.2827 52.0382 59.904 179.6919 -60.9871 -69.3812 50.4067 169.7276 -179.7122 59.6378 -59.1785 -63.2514 176.0986 57.2822 65.6341 -55.0159 -173.8323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 240 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 40 40 40 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= 9870 NPrTT= 48595 LenC2= 9187 LenP2D= 29737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.60D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00230 0.00232 0.00249 0.00279 0.00307 0.00469 0.00505 0.00516 0.00622 0.01023 0.01064 0.01819 0.02194 0.03046 0.04087 0.04185 0.04488 0.04716 0.05064 0.05193 0.05248 0.05316 0.05381 0.05434 0.05454 0.05485 0.05530 0.05548 0.05568 0.05598 0.05626 0.05681 0.05713 0.05752 0.05818 0.06484 0.06860 0.06939 0.07650 0.10037 0.13296 0.14252 0.14870 0.15106 0.15743 0.15832 0.15919 0.15967 0.15991 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16019 0.16074 0.16093 0.16164 0.16441 0.16749 0.16894 0.19273 0.19956 0.23399 0.24658 0.25497 0.25886 0.26476 0.27779 0.28013 0.28467 0.28747 0.29025 0.29830 0.30423 0.31474 0.31917 0.32390 0.32770 0.33081 0.33425 0.33599 0.33765 0.33905 0.33917 0.33996 0.34072 0.34106 0.34121 0.34192 0.34210 0.34235 0.34240 0.34257 0.34297 0.34335 0.34345 0.34436 0.34468 0.34878 0.35597 0.36088 0.40111 0.44648 0.47634 0.50202 0.85654 RFO step: Lambda=-7.04411258D-08. 1 2 0.00096176 0.00000054 0.00000035 0.00000009 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 A71 A72 A73 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 2.67642 2.83562 2.38618 2.82753 2.59245 1.92975 2.96581 2.94451 2.93340 2.93977 2.96299 2.09262 2.09711 2.92434 2.94123 2.09152 2.08992 2.09111 2.08838 2.08808 2.09251 2.09205 2.09197 2.08435 2.09069 2.08419 2.08716 2.08814 2.08376 2.08823 2.90308 2.89336 2.09041 2.08966 2.08453 2.08790 2.08854 2.08520 2.08729 2.02255 2.18823 2.06962 2.02384 1.84930 1.98068 1.95659 1.88470 1.87574 1.91156 2.14762 1.88318 1.86859 1.83812 1.85693 1.85034 1.94502 1.84852 1.89769 1.99535 1.87901 1.89617 1.93764 1.93580 1.93380 1.88308 1.88383 1.88770 1.94494 1.95948 1.91523 1.88137 1.88392 1.87600 1.92279 1.93276 1.96617 1.87911 1.87646 1.88347 1.92310 1.92288 1.95680 1.88529 1.89046 1.88335 1.92377 1.92874 1.92298 1.89939 1.89414 1.89411 2.16212 1.89807 2.22300 1.90623 1.83759 1.86940 1.98719 1.91521 1.94285 1.92206 1.92789 1.92803 1.88752 1.89200 1.90547 1.91950 1.93338 1.93147 1.89425 1.89170 1.89253 0.03330 -3.10982 1.43290 -2.70986 -0.64019 -1.01656 3.08673 1.05180 2.06377 -0.11613 -2.15105 3.11276 -0.03042 0.03100 -3.11217 2.86312 0.72035 -1.26460 0.79806 -1.34471 2.95352 -1.37895 2.76147 0.77652 0.97833 -1.11509 3.07138 3.10606 1.01264 -1.08407 -1.11641 3.07335 0.97664 0.92515 -1.18731 3.01083 -1.11935 3.05137 0.96632 3.12623 1.01376 -1.07128 -3.03297 -0.95610 1.15505 -1.00778 1.06908 -3.10295 1.03546 3.11233 -1.05970 -1.20853 0.88676 2.99514 0.95466 3.04995 -1.12486 2.91393 -1.27396 0.83442 -1.11424 3.09042 0.99268 3.02055 0.94203 -1.15572 0.92171 -1.15681 3.02863 3.05646 -1.12656 0.96651 -1.11723 0.98293 3.07600 1.05232 -3.13070 -1.03763 3.10584 -1.09358 1.01642 1.05766 3.14142 -1.03176 -1.13301 0.95075 3.06075 3.11516 1.02120 -1.07844 -1.08054 3.10868 1.00905 1.09541 -0.99855 -3.09819 0.00004 0.00004 0.00002 -0.00003 -0.00004 0.00001 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00008 -0.00004 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00008 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00011 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00004 0.00009 0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00004 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00015 -0.00007 -0.00002 0.00004 -0.00002 0.00006 -0.00002 0.00000 0.00006 -0.00007 0.00002 -0.00008 0.00006 0.00004 -0.00004 0.00000 -0.00006 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0.00022 0.00016 0.00021 0.00018 0.00012 0.00018 -0.00011 -0.00006 -0.00010 -0.00019 -0.00014 -0.00018 -0.00017 -0.00011 -0.00015 -0.00074 -0.00065 -0.00070 -0.00073 -0.00063 -0.00068 -0.00082 -0.00073 -0.00078 -0.00019 -0.00020 -0.00019 -0.00024 -0.00024 -0.00023 -0.00012 -0.00013 -0.00011 0.00005 0.00004 0.00002 -0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00000 -0.00003 -0.00004 0.00003 0.00000 0.00005 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00006 -0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00006 -0.00003 0.00004 0.00001 0.00001 0.00004 -0.00013 -0.00001 0.00006 0.00004 0.00004 0.00005 -0.00010 -0.00005 0.00004 0.00002 -0.00010 0.00004 -0.00011 0.00010 -0.00007 0.00014 0.00006 0.00004 0.00000 -0.00004 -0.00005 -0.00001 -0.00008 0.00006 -0.00001 -0.00001 0.00000 0.00004 0.00003 -0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00006 0.00004 0.00004 -0.00011 0.00001 0.00008 0.00004 -0.00002 0.00007 -0.00007 -0.00002 0.00000 0.00004 0.00005 -0.00009 0.00012 -0.00005 0.00002 -0.00006 0.00000 -0.00003 -0.00010 0.00002 0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00034 0.00024 -0.00065 -0.00068 -0.00073 0.00014 0.00005 -0.00008 0.00059 0.00050 0.00037 0.00026 0.00016 -0.00018 -0.00028 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00002 -0.00003 -0.00003 -0.00019 -0.00021 -0.00022 -0.00015 -0.00016 -0.00018 -0.00008 -0.00009 -0.00010 -0.00030 -0.00027 -0.00035 -0.00033 -0.00030 -0.00038 -0.00041 -0.00038 -0.00046 -0.00013 -0.00013 -0.00017 -0.00015 -0.00015 -0.00019 -0.00012 -0.00011 -0.00015 -0.00018 -0.00013 0.00006 -0.00012 -0.00007 0.00012 -0.00010 -0.00005 0.00014 -0.00027 -0.00013 -0.00027 -0.00024 -0.00010 -0.00024 -0.00032 -0.00018 -0.00032 0.00027 0.00020 0.00023 0.00004 -0.00003 0.00001 0.00021 0.00014 0.00017 0.00020 0.00018 0.00026 0.00022 0.00019 0.00027 0.00030 0.00028 0.00035 0.00058 0.00055 0.00056 0.00067 0.00064 0.00065 0.00060 0.00057 0.00058 0.00007 0.00012 0.00001 -0.00004 -0.00005 0.00002 0.00002 0.00007 0.00002 -0.00001 -0.00005 0.00002 -0.00002 0.00008 0.00006 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00005 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00006 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00021 -0.00010 0.00003 0.00005 -0.00001 0.00010 -0.00015 -0.00002 0.00011 -0.00003 0.00006 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00016 0.00009 -0.00015 0.00011 -0.00005 0.00015 0.00008 0.00007 0.00007 -0.00010 -0.00008 -0.00005 -0.00002 0.00005 -0.00001 0.00004 -0.00003 -0.00003 -0.00001 -0.00002 0.00007 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00004 -0.00007 -0.00001 0.00003 0.00006 0.00002 0.00007 -0.00006 -0.00004 -0.00005 0.00009 0.00002 -0.00011 0.00007 -0.00005 -0.00005 -0.00003 0.00005 0.00000 -0.00006 0.00001 0.00002 0.00008 -0.00006 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00009 -0.00025 -0.00055 -0.00057 -0.00062 -0.00047 -0.00057 -0.00072 -0.00091 -0.00101 -0.00116 -0.00022 -0.00058 0.00021 -0.00015 -0.00002 -0.00003 -0.00003 -0.00005 -0.00006 -0.00006 0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00004 0.00006 0.00009 0.00006 0.00008 0.00010 0.00008 -0.00042 -0.00048 -0.00047 -0.00045 -0.00052 -0.00051 -0.00056 -0.00063 -0.00062 -0.00006 -0.00009 -0.00007 -0.00008 -0.00011 -0.00009 -0.00005 -0.00009 -0.00007 -0.00008 0.00000 0.00023 -0.00008 0.00000 0.00023 -0.00006 0.00002 0.00025 -0.00008 0.00000 -0.00009 -0.00002 0.00006 -0.00003 -0.00014 -0.00005 -0.00014 0.00016 0.00014 0.00013 -0.00015 -0.00017 -0.00017 0.00005 0.00003 0.00002 -0.00054 -0.00047 -0.00044 -0.00051 -0.00044 -0.00041 -0.00053 -0.00046 -0.00043 0.00039 0.00035 0.00037 0.00043 0.00040 0.00042 0.00048 0.00044 0.00046 2.67649 2.83574 2.38620 2.82749 2.59239 1.92977 2.96582 2.94457 2.93342 2.93976 2.96294 2.09264 2.09709 2.92442 2.94129 2.09150 2.08990 2.09109 2.08834 2.08808 2.09249 2.09200 2.09195 2.08433 2.09068 2.08416 2.08716 2.08813 2.08376 2.08819 2.90309 2.89342 2.09039 2.08964 2.08449 2.08790 2.08852 2.08518 2.08728 2.02276 2.18813 2.06965 2.02389 1.84929 1.98077 1.95644 1.88468 1.87586 1.91153 2.14767 1.88315 1.86854 1.83811 1.85693 1.85036 1.94486 1.84861 1.89754 1.99545 1.87896 1.89632 1.93772 1.93586 1.93387 1.88298 1.88375 1.88765 1.94492 1.95952 1.91522 1.88140 1.88389 1.87598 1.92279 1.93275 1.96623 1.87909 1.87643 1.88346 1.92307 1.92292 1.95684 1.88522 1.89045 1.88337 1.92382 1.92876 1.92305 1.89933 1.89410 1.89406 2.16220 1.89809 2.22289 1.90631 1.83754 1.86935 1.98716 1.91527 1.94284 1.92201 1.92790 1.92806 1.88760 1.89194 1.90548 1.91951 1.93338 1.93145 1.89427 1.89169 1.89252 0.03339 -3.11007 1.43235 -2.71043 -0.64081 -1.01703 3.08616 1.05108 2.06286 -0.11714 -2.15221 3.11255 -0.03099 0.03122 -3.11232 2.86309 0.72032 -1.26463 0.79801 -1.34477 2.95346 -1.37892 2.76149 0.77654 0.97829 -1.11511 3.07134 3.10612 1.01272 -1.08401 -1.11633 3.07345 0.97672 0.92474 -1.18780 3.01035 -1.11981 3.05085 0.96581 3.12566 1.01313 -1.07190 -3.03303 -0.95619 1.15498 -1.00786 1.06897 -3.10304 1.03541 3.11224 -1.05977 -1.20861 0.88676 2.99537 0.95458 3.04995 -1.12463 2.91387 -1.27394 0.83466 -1.11433 3.09042 0.99258 3.02053 0.94209 -1.15575 0.92157 -1.15686 3.02848 3.05662 -1.12642 0.96665 -1.11738 0.98276 3.07583 1.05237 -3.13068 -1.03761 3.10530 -1.09405 1.01598 1.05715 3.14098 -1.03217 -1.13354 0.95029 3.06032 3.11555 1.02155 -1.07807 -1.08011 3.10908 1.00946 1.09589 -0.99811 -3.09773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.005513 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.566965e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 12 13 12 6 12 33 5 7 8 9 6 16 17 10 11 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 15 34 35 36 37 38 39 40 1.4163 1.5005 1.2627 1.4963 1.3719 1.0212 1.5694 1.5582 1.5523 1.5557 1.5679 1.1074 1.1097 1.5475 1.5564 1.1068 1.1059 1.1066 1.1051 1.105 1.1073 1.1071 1.107 1.103 1.1063 1.1029 1.1045 1.105 1.1027 1.105 1.5362 1.5311 1.1062 1.1058 1.1031 1.1049 1.1052 1.1034 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 12 6 6 12 5 5 5 7 7 8 4 4 4 6 6 16 3 3 3 5 5 10 4 4 4 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 1 1 2 1 1 1 14 14 15 13 13 13 35 35 36 13 13 13 38 38 39 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 12 33 33 7 8 9 8 9 9 6 16 17 16 17 17 5 10 11 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 3 3 14 15 34 15 34 34 35 36 37 36 37 37 38 39 40 39 40 40 115.8838 125.3764 118.5806 115.9573 105.9569 113.4844 112.1042 107.9852 107.4722 109.524 123.0494 107.8981 107.0621 105.3165 106.3944 106.0167 111.4413 105.9122 108.7295 114.3249 107.6592 108.6424 111.0184 110.9129 110.7987 107.8923 107.9354 108.1572 111.4371 112.2696 109.7347 107.7943 107.9407 107.4872 110.168 110.7391 112.653 107.6649 107.513 107.915 110.1854 110.1729 112.1161 108.0194 108.3154 107.9078 110.2237 110.5085 110.1787 108.8269 108.5262 108.5244 123.8801 108.7514 127.3685 109.219 105.2862 107.1085 113.8576 109.7337 111.317 110.1261 110.4599 110.4681 108.1467 108.4038 109.1754 109.9792 110.7743 110.6649 108.5323 108.3865 108.4339 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 12 12 12 12 12 12 33 33 33 6 6 33 33 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 16 16 16 17 17 17 3 3 3 5 5 5 11 11 11 3 3 3 5 5 5 10 10 10 1 1 1 15 15 15 34 34 34 1 1 1 14 14 14 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 12 12 13 13 13 6 6 6 6 6 6 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 3 14 15 34 5 10 11 5 10 11 1 2 1 2 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 10 11 3 10 11 3 10 11 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 1.9077 -178.1793 82.0989 -155.2634 -36.6803 -58.2445 176.8565 60.2639 118.2452 -6.6537 -123.2463 178.3482 -1.7427 1.7765 -178.3144 164.0445 41.2729 -72.4565 45.7254 -77.0462 169.2243 -79.0078 158.2206 44.4912 56.0543 -63.8902 175.9774 177.9642 58.0198 -62.1127 -63.9657 176.0898 55.9573 53.0073 -68.0281 172.5077 -64.1342 174.8304 55.3662 179.1197 58.0843 -61.3799 -173.7764 -54.7806 66.1795 -57.7418 61.254 -177.7859 59.3275 178.3233 -60.7166 -69.2434 50.8077 171.6089 54.698 174.7492 -64.4496 166.9561 -72.9927 47.8085 -63.8414 177.0682 56.8761 173.0646 53.9742 -66.218 52.8099 -66.2804 173.5274 175.1224 -64.5473 55.3771 -64.0127 56.3176 176.242 60.2936 -179.376 -59.4517 177.9516 -62.6576 58.2367 60.5994 179.9902 -59.1156 -64.9169 54.4738 175.3681 178.4855 58.5102 -61.7902 -61.9102 178.1145 57.8141 62.7625 -57.2128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.765577 4.076184 5.043696 4.886849 5.090337 5.095747 4.337770 6.552454 6.324129 5.750002 2.940779 2.182100 1.103087 3.518591 4.132962 5.858370 5.864350 4.208337 5.633720 3.237051 4.778157 4.865342 6.937132 7.213138 6.906683 6.771838 7.151058 6.274406 6.675530 5.227109 6.171777 4.475335 2.484000 1.788690 0.000000 2.715636 3.985750 4.479466 5.724499 5.807666 5.755361 6.047460 4.589314 7.068655 6.678138 6.642196 3.592380 2.183543 1.104869 2.829372 5.318723 6.884657 6.979747 5.335541 6.400171 3.577231 4.738141 4.955198 7.330340 7.916494 7.235965 7.005461 7.632892 6.396640 7.633748 6.346900 6.885417 4.469308 3.094558 1.793038 1.799492 0.000000 3.389663 4.859339 5.629959 8.077535 7.619595 7.044364 8.593830 7.167659 9.416594 7.971758 7.384891 4.561884 2.173042 2.842514 1.105205 7.062641 8.601561 9.353949 7.861119 9.184857 6.213380 7.060845 7.798128 9.920761 10.156753 9.395943 7.885264 9.007572 7.974332 8.482780 6.983435 7.210126 5.588194 2.549728 2.660813 3.840391 3.209585 0.000000 2.640635 4.386104 4.617794 7.553087 6.920574 6.029205 8.345823 6.741783 8.750125 6.777809 6.275571 3.808061 2.181818 3.522349 1.103443 6.543374 7.853984 9.049485 7.785442 9.032117 5.953462 6.421883 7.524788 9.376222 9.458097 8.558368 6.504220 7.829578 6.863038 7.375043 6.052031 5.900434 4.460096 2.525611 3.847388 4.348276 3.828679 1.792845 0.000000 2.667422 4.792961 4.811132 7.226162 6.967104 6.303622 7.954421 6.121641 8.411222 6.971068 6.942915 4.071631 2.181267 2.821030 1.104548 6.637874 8.016971 8.817036 7.390159 8.450703 5.302722 5.824625 6.693925 8.846880 9.261188 8.263967 6.879931 8.053844 6.784019 8.033137 6.789521 6.759514 4.489856 3.107175 3.181620 3.829151 2.630566 1.792099 1.791204 0.000000 0.8701217 0.3293942 0.2846044 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= 196 196 196 196 196 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 9870 NPrTT= 48595 LenC2= 9160 LenP2D= 29546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.70D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 197 197 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -676.093412165951 -676.166578260998 -0.073166095047 -676.471779567760 -0.305201306762 -675.442054529668 1.029725038092 -676.478734199993 -1.036679670324 -676.591725524885 -0.112991324892 -676.592890079158 -0.001164554272 -676.593057717848 -0.000167638691 -676.593083242308 -0.000025524460 -676.593334444851 -0.000251202542 -676.593334334129 0.000000110722 -676.593334974387 -0.000000640258 -676.593335481731 -0.000000507345 -676.593335530557 -0.000000048826 -676.593335533853 -0.000000003296 -676.593335534110 -0.000000000256 -676.593335534108 0.000000000002 -676.593335534138 -0.000000000030 -676.593335534 18 6.737361009911e+02 -3.845964105654e+03 1.360777943454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216280. IVT= 141030 IEndB= 141030 NGot= 939524096 MDV= 737368017 LenX= 737368017 LenY= 737327576 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62413926e-01 -9.68391698e-03 -7.33544124e-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 8 8 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 1 1 1 1 1 1 1 1 1 -0.003131959 -0.001255290 -0.016163537 0.004884358 0.004650000 0.063355204 0.008681830 0.000018069 0.011205554 0.003289098 0.002761558 0.001194726 -0.002713472 0.004874447 0.011994811 -0.011152147 -0.004080265 -0.002679891 -0.000870432 -0.000813523 -0.001213866 -0.003493367 0.001803459 -0.000919516 0.000786368 0.000741059 -0.002249139 0.004057023 0.000143388 -0.002341901 -0.003959228 -0.001663868 0.007149781 0.008606601 -0.011834019 -0.058093314 -0.000596043 -0.004176375 -0.003445307 0.003618865 0.006621527 0.008965510 -0.007469590 -0.002317126 -0.001380946 0.002336541 -0.003036352 -0.004613578 0.001408593 -0.001317512 -0.001032586 0.004677477 -0.002847209 0.006512257 -0.007211909 0.000395740 0.001996742 0.003774535 0.006072535 -0.004910708 -0.005838860 0.000605178 0.001444559 -0.001346030 -0.000702196 -0.004204793 0.004395189 0.006652490 -0.002140516 0.001876452 0.007082590 -0.003475818 0.003961654 -0.001625641 0.007053319 0.001157406 -0.004387403 -0.004130515 -0.005086340 -0.005374038 -0.001069437 0.003625030 -0.001060304 0.002373359 -0.000105389 -0.001330425 -0.001983759 0.008529133 -0.001029669 0.001545971 0.000131656 0.002416978 0.000433813 -0.002467347 -0.004283689 -0.005762655 -0.003077153 0.000899221 -0.000625170 -0.001860144 0.004499265 -0.002540922 -0.006590191 0.001635025 0.002484726 0.000675162 -0.000837933 0.002052343 -0.000317851 0.000435297 -0.006808374 -0.005787481 0.001942276 0.002987144 0.000104934 -0.004421803 0.000979741 0.002497027 0.004144533 -0.001943314 0.063355204 0.009043010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -676.604015097558 -676.604034481613 -0.000019384055 -676.604034539378 -0.000000057765 -676.604034557702 -0.000000018324 -676.604034574779 -0.000000017077 -676.604034575954 -0.000000001176 -676.604034575981 -0.000000000027 -676.604034575991 -0.000000000010 -676.604034576 8 6.730660999059e+02 -3.816832416249e+03 1.346644407961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216280. IVT= 141030 IEndB= 141030 NGot= 939524096 MDV= 737368017 LenX= 737368017 LenY= 737327576 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -18.781711 -18.732246 -14.016288 -10.030033 -9.953094 -9.952708 -9.908782 -9.892392 -9.885711 -9.881884 -9.881862 -9.875975 -9.875876 -9.874938 -9.873687 -0.988153 -0.908382 -0.845082 -0.740995 -0.717573 -0.696308 -0.628871 -0.620419 -0.608543 -0.606615 -0.601802 -0.571494 -0.514703 -0.507571 -0.476797 -0.469687 -0.423872 -0.410229 -0.401787 -0.397926 -0.393719 -0.386037 -0.376346 -0.367008 -0.360380 -0.348831 -0.346687 -0.341429 -0.337876 -0.336161 -0.334195 -0.329512 -0.312120 -0.311479 -0.308943 -0.308750 -0.306000 -0.291849 -0.281444 -0.272971 -0.267514 -0.262949 -0.233849 -0.212974 -0.205953 0.003503 0.052250 0.069385 0.078148 0.091420 0.100970 0.103611 0.111736 0.114668 0.119767 0.122211 0.126529 0.129026 0.133477 0.139100 0.142206 0.153578 0.155177 0.158838 0.161800 0.165479 0.170064 0.175743 0.180949 0.183961 0.193329 0.195006 0.197525 0.202682 0.204247 0.208885 0.213470 0.217509 0.226348 0.237769 0.241500 0.253774 0.254958 0.271200 0.276076 0.278781 0.282813 0.288378 0.291259 0.302515 0.308950 0.312963 0.320245 0.326765 0.335658 0.337670 0.349488 0.356565 0.365251 0.370174 0.374147 0.381799 0.396969 0.408304 0.415849 0.419940 0.430789 0.437097 0.442146 0.463157 0.477668 0.492882 0.504153 0.507173 0.523851 0.538776 0.549866 0.564350 0.586155 0.625021 0.637676 0.684263 0.705293 0.736811 0.783711 0.805476 0.823800 0.831444 0.843960 0.863178 0.872462 0.891888 0.904001 0.915947 0.958907 0.962245 0.973830 0.982563 0.988126 1.020228 1.039096 1.049807 1.058279 1.061504 1.079074 1.086547 1.095794 1.106219 1.117228 1.131901 1.136309 1.145885 1.148700 1.182809 1.188224 1.200870 1.218428 1.236208 1.258810 1.275942 1.279438 1.283756 1.323224 1.336131 1.357308 1.365293 1.452793 1.523889 1.712185 1.766093 22.388454 22.487062 22.503829 22.574868 22.631211 22.632506 22.636617 22.650711 22.656599 22.664076 22.692143 22.706692 31.532597 41.543377 41.571990 29.116223 29.117539 22.044870 15.959012 15.962194 15.961037 15.961617 15.955541 15.956251 15.956732 15.956307 15.955715 15.956446 15.956442 15.956460 2.397808 2.750219 1.966291 1.386829 1.442810 1.557200 1.307634 1.364298 1.330678 1.356765 1.358217 1.697033 1.588642 1.505549 1.441733 1.406890 1.159928 1.141873 1.141832 1.119655 1.217634 1.057843 1.736402 1.190274 1.126460 1.266000 1.151693 1.050676 1.149986 1.152633 1.046720 1.352009 1.246078 1.332905 1.138725 1.241118 1.187502 1.246656 1.740076 1.321962 1.321668 1.382236 2.310181 2.410684 1.960661 2.355237 1.340675 2.150521 1.164208 1.192668 1.089191 1.088722 1.081890 1.248074 1.140715 1.233927 1.139705 1.340492 1.189577 1.249792 1.324125 1.209073 0.993384 1.082023 1.141993 0.987015 1.108335 1.145532 1.238662 1.027630 1.037284 1.192383 1.359924 1.107811 1.247372 1.444242 1.076026 1.295032 1.358284 1.508388 1.485331 1.443245 1.792600 1.629866 1.388794 1.368823 1.550750 1.554578 1.583256 1.749310 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13239 0.85932 0.94593 0.90715 0.99960 1.25221 1.16466 0.21099 0.45874 0.39650 1.13250 0.85921 0.96913 0.86006 1.26460 1.10334 1.02090 0.44093 0.41769 0.23544 1.15913 0.83114 0.81700 0.74620 0.96956 1.17113 0.97840 0.14183 0.44763 0.15904 1.17442 0.81405 0.72598 0.48336 0.84829 0.84806 0.84941 -0.02959 0.02027 -0.04131 1.17432 0.81409 0.72004 0.67195 0.91258 0.85668 0.88120 0.18276 0.04277 0.16577 1.17448 0.81398 0.73608 0.48436 0.75407 0.88365 0.87489 0.00579 0.00469 -0.04383 1.17429 0.81423 0.72547 0.70883 0.91761 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0.50871 0.24052 0.50842 0.27635 0.50839 0.28556 0.50948 0.25951 0.50889 0.27152 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 O O 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 H H H H H H H H H -0.327484 -0.303813 -0.421038 0.307065 -0.422154 0.311833 -0.727428 -0.713726 -0.730666 -0.784993 -0.719081 0.279629 0.050612 -0.684954 -0.687999 0.249348 0.186475 0.211573 0.220294 0.207319 0.228607 0.192366 0.203669 0.207806 0.207602 0.226597 0.225204 0.230563 0.213604 0.204855 0.263460 0.212805 0.319171 0.231653 0.208587 0.250763 0.215227 0.206046 0.231013 0.219588 0.00000 1.90449106e-01 -8.02185704e-02 -7.81414046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4841 -0.2039 -1.9862 2.0544 -86.6458 -93.2976 -98.9093 -3.4394 1.0872 1.4658 6.3051 -0.3467 -5.9584 -3.4394 1.0872 1.4658 -55.1778 -16.0144 -8.9134 -3.8118 -0.6591 9.1554 1.9046 -5.5583 -2.1628 -2.5945 -3743.1740 -1311.6064 -599.3257 -68.4939 -29.0007 -14.8337 -1.8190 -11.6866 5.0297 -858.0195 -763.1407 -318.7599 -5.5706 -16.5058 -15.3406 0 -676.6040346 5.319E-9 1.542E-5 4.687705,-0.2577605,-4.4299445,-2.5571327,0.8082719,1.0897497 C01 [X(C12H25N1O2)] 0.1904491 -0.0802186 -0.781414 @ -0.000005579 -0.000028782 -0.000002057 0.000023415 -0.000020587 0.000027148 -0.000018364 0.000004668 0.000059249 -0.000006953 0.000007282 -0.000009349 -0.000002779 -0.000015150 -0.000001225 0.000021862 0.000018560 -0.000015546 -0.000009256 0.000013545 -0.000009554 -0.000010115 0.000003787 -0.000022118 -0.000008300 -0.000024736 -0.000027259 0.000030152 -0.000007685 -0.000008119 -0.000025562 0.000001034 0.000012162 0.000060106 0.000019541 -0.000025607 -0.000025486 0.000025516 0.000027447 0.000007763 0.000018066 0.000009100 -0.000018357 -0.000014734 -0.000011828 -0.000002501 0.000017370 -0.000002904 -0.000004564 0.000005355 -0.000008334 -0.000006503 0.000026741 -0.000009758 0.000015970 0.000012512 -0.000005368 -0.000002964 0.000000286 0.000000302 0.000017863 -0.000002787 -0.000013419 0.000001066 -0.000000504 -0.000005839 -0.000008234 -0.000013705 -0.000009378 -0.000008872 -0.000024152 -0.000003772 -0.000002349 0.000003436 -0.000008727 0.000009182 0.000003308 0.000002033 0.000007335 -0.000005735 0.000014953 -0.000018692 -0.000009364 -0.000000031 -0.000001160 -0.000010648 0.000002336 -0.000010816 0.000003008 0.000021268 0.000000069 0.000005079 0.000022072 0.000008927 0.000011594 0.000034475 0.000001605 -0.000010410 -0.000004216 0.000006734 -0.000001906 -0.000008859 0.000001713 -0.000002257 -0.000019079 -0.000011413 -0.000000502 -0.000018535 -0.000003797 0.000002283 -0.000001786 0.000001156 0.000002174 -0.000000853 -0.000001180 0.000004655 0.000012432 -0.000001117 -0.000016156 0.000008547 190.13389999999993 AuxInfo=1/0/N:14,15,7,8,9,10,11,5,13,12,4,6,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:10.3,14.1/rA:40OO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s4;s6;s6;s1s2s3;s1;s13;s13;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000252585 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:14,15,7,8,9,10,11,5,13,12,4,6,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:10.3,14.1/rA:40OO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s4;s6;s6;s1s2s3;s1;s13;s13;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18330.inp" -scrdir="/scratch/" chk=000252585-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 000252585 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 16 16 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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| 0.000145 0.000031 0.019692 0.007934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.262146e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.5178841780 200 460 200 60 60 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 40 40 40 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 0 190.13389999999993 AuxInfo=1/0/N:14,15,7,8,9,10,11,5,13,12,4,6,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:10.3,14.1/rA:40OO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s4;s6;s6;s1s2s3;s1;s13;s13;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365216 0.000000 2.266518 2.362036 0.000000 4.916944 4.183853 3.346242 0.000000 4.388557 3.199314 2.532284 1.569438 0.000000 3.716514 3.012485 1.496265 2.757833 1.567947 0.000000 5.737314 4.625255 4.518094 1.558166 2.497116 3.987081 0.000000 4.164991 4.161620 3.122460 1.552286 2.610439 3.225267 2.516176 0.000000 6.159674 5.587609 4.345544 1.555659 2.592422 3.484522 2.510681 2.538454 0.000000 4.629172 4.471930 2.429645 3.278108 2.617651 1.547492 4.747043 3.639889 3.340872 0.000000 4.351531 3.152200 2.481304 4.022093 2.522213 1.556433 4.975526 4.696712 4.697300 2.521321 0.000000 1.416302 1.262713 1.371863 3.956924 3.140598 2.549037 4.758968 3.623153 5.242457 3.763002 3.094174 0.000000 1.500545 2.791901 3.650715 5.961550 5.460962 5.003350 6.490813 5.192493 7.338116 6.066725 5.447471 2.472463 0.000000 2.475750 3.288206 4.318328 5.775149 5.604135 5.549323 6.013671 4.883081 7.221599 6.661669 6.211320 3.179296 1.536245 0.000000 2.409838 4.199772 4.636200 7.221387 6.757655 6.085638 7.878555 6.302371 8.496581 6.929313 6.506723 3.685975 1.531100 2.570416 0.000000 4.069800 2.433471 2.675222 2.181199 1.107367 2.145228 2.539416 2.976123 3.497771 3.516818 2.723041 2.760565 4.895181 4.953091 6.306402 0.000000 5.398129 3.980003 3.443512 2.171799 1.109744 2.161532 2.794629 3.526805 2.678403 2.930353 2.598122 4.082899 6.446617 6.624925 7.754041 1.770858 0.000000 6.466503 5.042550 5.065627 2.211322 2.701687 4.264157 1.106787 3.496079 2.791174 5.024002 4.981327 5.337602 7.217342 6.831521 8.649660 2.746748 2.550262 0.000000 5.264548 4.030735 4.427663 2.209342 2.767208 4.166714 1.105937 2.747220 3.490618 5.194585 5.050054 4.342276 5.800470 5.199792 7.242086 2.357532 3.251442 1.788908 0.000000 6.434305 5.567103 5.339315 2.208363 3.483945 4.896004 1.106569 2.779935 2.720463 5.464363 5.999515 5.607504 7.155998 6.516487 8.487656 3.612696 3.771165 1.789908 1.791738 0.000000 3.397719 3.426323 2.888754 2.210164 2.830709 3.364402 2.804431 1.105124 3.514983 4.126891 4.698745 2.966667 4.235467 3.808039 5.417970 2.792833 3.870945 3.811546 2.578395 3.195479 0.000000 3.961624 4.409472 2.800393 2.220488 2.959344 3.043318 3.503370 1.104966 2.795514 3.081913 4.593794 3.587885 5.184727 5.117899 6.101559 3.517042 3.873496 4.383673 3.798191 3.779378 1.785665 0.000000 5.029632 5.134612 4.204391 2.190098 3.555837 4.299976 2.705935 1.107310 2.784864 4.566908 5.771584 4.636516 5.934766 5.402442 6.987334 3.897026 4.346556 3.746047 3.016315 2.505512 1.789224 1.783933 0.000000 6.784221 6.362188 5.179343 2.198458 3.548088 4.494548 2.724897 2.775202 1.107064 4.313832 5.771377 5.998319 7.896793 7.603594 9.029139 4.323786 3.693854 3.119857 3.734793 2.464886 3.800692 3.119674 2.561953 0.000000 6.875264 5.983958 4.930663 2.205729 2.809355 3.808894 2.763230 3.510509 1.107021 3.701720 4.724747 5.807245 8.029037 7.958853 9.252809 3.690428 2.435992 2.584376 3.800148 3.066268 4.379302 3.827326 3.792585 1.787419 0.000000 6.073708 5.798385 4.144970 2.226748 2.926634 3.306189 3.501834 2.822411 1.102993 2.694440 4.567703 5.251430 7.386169 7.443510 8.407667 3.966072 3.070699 3.821519 4.383000 3.746984 3.840683 2.628507 3.176732 1.782438 1.786977 0.000000 4.700015 4.807078 2.702678 4.341712 3.563178 2.190949 5.804400 4.540415 4.426229 1.106345 2.700207 4.001814 6.152567 6.966605 6.823127 4.326077 3.861413 6.082504 6.172054 6.540955 4.910867 3.849613 5.481676 5.368615 4.767120 3.694161 0.000000 5.652757 5.196207 3.403553 3.453032 2.827906 2.188214 4.811444 4.173636 3.131844 1.102904 2.810830 4.666537 7.052524 7.587989 7.982375 3.835935 2.721340 4.876382 5.423622 5.504916 4.801692 3.758804 5.000011 4.146286 3.191302 2.483607 1.787541 0.000000 4.651567 4.870050 2.672459 3.072234 2.952452 2.213945 4.627631 3.087144 2.985674 1.104477 3.503771 4.008343 6.115657 6.560598 6.911712 3.885561 3.447935 5.086314 5.135747 5.159648 3.731954 2.318048 3.876398 3.772226 3.621431 2.176577 1.792162 1.784764 0.000000 5.428702 4.104732 3.444115 4.242482 2.788803 2.198310 5.116240 5.195045 4.634113 2.763729 1.104998 4.143178 6.525573 7.216358 7.609990 3.158992 2.404069 4.906699 5.355086 6.124461 5.364525 5.138657 6.203246 5.737682 4.415315 4.521181 3.020465 2.599808 3.812074 0.000000 4.204233 2.506855 2.772836 4.272981 2.726903 2.200213 4.939884 4.939235 5.205680 3.490886 1.102676 2.873907 5.046090 5.760568 6.218127 2.466416 2.852558 4.912127 4.797711 6.021226 4.728788 5.026667 6.005998 6.233815 5.215562 5.270646 3.728009 3.815716 4.369508 1.795363 0.000000 4.347792 3.577096 2.694565 4.907208 3.496362 2.197767 5.977900 5.373273 5.514442 2.756059 1.105045 3.321610 5.466524 6.459775 6.309729 3.707581 3.652436 6.053208 6.028411 6.971811 5.340521 5.082461 6.465591 6.579661 5.613341 5.210362 2.469569 3.178733 3.751287 1.793909 1.792004 0.000000 2.313377 3.221106 1.021178 3.776217 3.273517 2.177968 5.084212 3.232827 4.578903 2.484222 3.255648 2.037445 3.811557 4.518641 4.520252 3.578149 4.185883 5.733324 5.072771 5.769087 3.108716 2.589476 4.217208 5.315887 5.297872 4.185698 2.561421 3.573244 2.415102 4.156607 3.706766 3.246245 0.000000 2.109960 2.435051 3.872428 6.225860 5.496074 5.054670 6.655291 5.707972 7.646032 6.271552 5.194667 2.560268 1.106197 2.175159 2.190741 4.797362 6.371654 7.244026 5.910319 7.430852 4.757479 5.788680 6.529755 8.295370 8.211053 7.750195 6.336478 7.184752 6.502638 6.249644 4.613359 5.211133 4.255802 0.000000 3.440569 4.080037 5.366904 6.769482 6.587046 6.576919 6.861772 5.909272 8.243537 7.736489 7.127739 4.155721 2.179887 1.105802 2.835966 5.849132 7.570295 7.645281 5.961952 7.332016 4.817929 6.196403 6.358105 8.594723 8.954046 8.513611 8.018846 8.653002 7.662612 8.130318 6.577917 7.357191 5.588475 2.547702 0.000000 2.750739 2.765578 4.076185 5.043696 4.886850 5.090338 5.095747 4.337771 6.552455 6.324129 5.750002 2.940780 2.182100 1.103087 3.518591 4.132963 5.858371 5.864350 4.208337 5.633721 3.237052 4.778158 4.865342 6.937132 7.213138 6.906683 6.771839 7.151058 6.274407 6.675530 5.227110 6.171778 4.475336 2.484000 1.788690 0.000000 2.715637 3.985750 4.479466 5.724499 5.807667 5.755361 6.047460 4.589314 7.068655 6.678138 6.642196 3.592381 2.183543 1.104869 2.829373 5.318723 6.884657 6.979747 5.335540 6.400172 3.577232 4.738142 4.955199 7.330340 7.916494 7.235965 7.005461 7.632892 6.396640 7.633748 6.346900 6.885417 4.469308 3.094558 1.793038 1.799492 0.000000 3.389662 4.859338 5.629959 8.077534 7.619595 7.044363 8.593829 7.167659 9.416594 7.971758 7.384890 4.561884 2.173041 2.842514 1.105205 7.062640 8.601560 9.353948 7.861118 9.184857 6.213380 7.060845 7.798128 9.920761 10.156753 9.395943 7.885264 9.007572 7.974332 8.482779 6.983434 7.210125 5.588194 2.549728 2.660813 3.840390 3.209585 0.000000 2.640636 4.386105 4.617794 7.553087 6.920575 6.029205 8.345823 6.741784 8.750126 6.777810 6.275571 3.808062 2.181818 3.522349 1.103443 6.543375 7.853985 9.049485 7.785442 9.032118 5.953463 6.421884 7.524789 9.376223 9.458098 8.558369 6.504220 7.829578 6.863039 7.375043 6.052031 5.900434 4.460096 2.525611 3.847388 4.348276 3.828680 1.792845 0.000000 2.667422 4.792960 4.811132 7.226162 6.967104 6.303622 7.954421 6.121641 8.411222 6.971068 6.942915 4.071631 2.181267 2.821030 1.104549 6.637874 8.016971 8.817036 7.390159 8.450703 5.302723 5.824625 6.693925 8.846879 9.261188 8.263967 6.879932 8.053844 6.784019 8.033137 6.789521 6.759514 4.489856 3.107176 3.181619 3.829151 2.630567 1.792099 1.791204 0.000000 C12H25NO2 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 0 190.13389999999993 AuxInfo=1/0/N:14,15,7,8,9,10,11,5,13,12,4,6,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:10.3,14.1/rA:40OO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s4;s6;s6;s1s2s3;s1;s13;s13;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8701218 0.3293942 0.2846044 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= 9870 NPrTT= 48595 LenC2= 9160 LenP2D= 29546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.70D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 197 197 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -676.114172352746 -676.135234097942 -0.021061745195 -676.429225612051 -0.293991514109 -675.087542476801 1.341683135249 -676.466923513797 -1.379381036995 -676.602725994896 -0.135802481100 -676.603659677504 -0.000933682608 -676.604084968562 -0.000425291058 -676.604112686807 -0.000027718245 -676.604042616164 0.000070070642 -676.604042163993 0.000000452171 -676.604043049148 -0.000000885155 -676.604043220722 -0.000000171574 -676.604043254524 -0.000000033803 -676.604043256739 -0.000000002215 -676.604043256873 -0.000000000133 -676.604043256873 -0.000000000001 -676.604043257 17 6.730660679697e+02 -3.816832385510e+03 1.346644390105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216620. IVT= 141370 IEndB= 141370 NGot= 939524096 MDV= 737367677 LenX= 737367677 LenY= 737327236 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= 20100 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206086788. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 1.42D+02 4.58D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 4.46D+01 1.93D+00. 120 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 7.69D-02 2.61D-02. 120 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 1.52D-05 3.44D-04. 49 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 6.90D-10 3.06D-06. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 2.14D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 532 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.937 -6.176 138.930 -0.546 -1.592 128.133 237.763 -13.555 206.322 1.116 -6.748 238.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2687.100S 2018-02-15T23:17:16.000+01:00 -18.78171 -18.73225 -14.01629 -10.03003 -9.95310 -9.95271 -9.90878 -9.89240 -9.88571 -9.88189 -9.88186 -9.87598 -9.87588 -9.87493 -9.87369 -0.98815 -0.90838 -0.84508 -0.74100 -0.71757 -0.69631 -0.62887 -0.62042 -0.60854 -0.60662 -0.60180 -0.57149 -0.51470 -0.50757 -0.47680 -0.46969 -0.42388 -0.41023 -0.40179 -0.39793 -0.39372 -0.38604 -0.37635 -0.36701 -0.36038 -0.34883 -0.34669 -0.34143 -0.33788 -0.33616 -0.33419 -0.32951 -0.31212 -0.31148 -0.30894 -0.30875 -0.30600 -0.29185 -0.28144 -0.27297 -0.26751 -0.26295 -0.23385 -0.21298 -0.20595 0.00350 0.05225 0.06938 0.07815 0.09142 0.10097 0.10361 0.11174 0.11467 0.11977 0.12221 0.12653 0.12902 0.13348 0.13910 0.14221 0.15358 0.15518 0.15884 0.16180 0.16548 0.17006 0.17574 0.18095 0.18396 0.19333 0.19501 0.19753 0.20268 0.20425 0.20888 0.21347 0.21751 0.22635 0.23777 0.24150 0.25377 0.25496 0.27120 0.27608 0.27878 0.28281 0.28838 0.29126 0.30251 0.30895 0.31296 0.32024 0.32677 0.33566 0.33767 0.34948 0.35657 0.36525 0.37017 0.37414 0.38180 0.39697 0.40830 0.41585 0.41994 0.43079 0.43710 0.44214 0.46315 0.47766 0.49289 0.50415 0.50717 0.52385 0.53878 0.54987 0.56435 0.58616 0.62502 0.63769 0.68426 0.70529 0.73682 0.78371 0.80549 0.82379 0.83144 0.84397 0.86317 0.87246 0.89189 0.90400 0.91595 0.95891 0.96224 0.97383 0.98256 0.98813 1.02022 1.03910 1.04981 1.05827 1.06150 1.07907 1.08655 1.09579 1.10622 1.11723 1.13190 1.13631 1.14588 1.14870 1.18281 1.18822 1.20087 1.21843 1.23621 1.25881 1.27594 1.27944 1.28376 1.32323 1.33613 1.35731 1.36529 1.45280 1.52388 1.71218 1.76610 22.38845 22.48706 22.50383 22.57487 22.63121 22.63250 22.63662 22.65071 22.65660 22.66408 22.69214 22.70669 31.53260 41.54338 41.57199 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 O O 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 H H H H H H H H H -0.327484 -0.303806 -0.420983 0.307248 -0.422158 0.311663 -0.727472 -0.713743 -0.730703 -0.784963 -0.719073 0.279625 0.050586 -0.684965 -0.688001 0.249347 0.186473 0.211573 0.220293 0.207321 0.228597 0.192354 0.203660 0.207812 0.207602 0.226601 0.225200 0.230577 0.213608 0.204861 0.263468 0.212808 0.319170 0.231664 0.208595 0.250764 0.215233 0.206047 0.231014 0.219588 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 O O N C C C C C C C C C C C C -0.327484 -0.303806 -0.101813 0.307248 0.013662 0.311663 -0.088285 -0.089132 -0.088688 -0.115578 -0.037935 0.279625 0.282249 -0.010374 -0.031352 0.00000 -1.77277229e-01 8.36247816e-02 -7.84165624e-01 1.68936602e+02 -6.17574127e+00 1.38929526e+02 -5.45539535e-01 -1.59226261e+00 1.28133340e+02 -8.1641 -0.0005 0.0002 0.0006 4.3248 10.2113 28.7142 36.1711 44.4887 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5842 35.9669 44.2970 75.2641 82.1888 113.7376 153.2459 188.7382 189.7077 205.2791 210.7095 230.9588 238.4817 242.1850 253.4977 269.9166 279.3537 289.8978 301.1182 306.0094 347.3253 357.8584 373.8203 387.5275 405.8599 413.7761 444.2626 458.7707 495.1261 530.7255 560.7453 694.4463 705.2284 729.2840 760.6530 813.1484 862.0470 893.4736 894.5682 917.0956 922.4486 923.3498 926.5561 936.3309 940.1369 940.9750 978.3045 1006.4051 1017.1369 1027.1245 1035.9944 1105.6153 1136.8387 1147.9643 1155.5660 1177.8449 1190.0884 1210.2641 1235.6994 1251.1172 1256.6512 1317.5645 1325.5102 1340.4877 1356.4435 1371.7460 1374.9319 1376.5562 1378.2357 1393.3515 1395.4628 1405.0135 1452.3715 1455.2393 1458.1617 1460.3473 1463.0052 1463.8713 1468.1398 1470.3845 1471.8715 1476.0551 1481.1778 1486.2747 1487.3606 1489.3907 1497.5224 1502.6329 1655.2133 2963.7815 2969.7040 2969.9313 2976.3388 2981.6182 2985.2084 2986.6291 2990.6525 3024.1816 3032.4429 3055.2164 3058.1398 3065.3667 3067.5211 3070.1222 3077.1729 3080.5400 3082.5996 3090.0345 3090.9415 3095.9259 3098.5396 3101.1054 3104.3177 3553.9210 3.2071 3.0290 2.6326 5.5649 4.9610 3.3761 2.2031 1.0494 2.0248 1.8718 1.4951 1.5505 1.3888 1.0633 2.0976 1.0784 1.9528 1.2060 2.5548 2.1359 2.5663 2.2971 2.6507 3.1704 2.6192 2.0054 2.4131 2.2832 2.5270 1.1553 2.8370 6.3699 11.2964 3.7209 3.6154 2.9586 1.9618 2.9098 2.6503 2.0216 1.6997 1.2559 1.5217 1.4781 1.3340 1.3749 1.7796 1.4085 2.7622 1.5607 1.4120 1.8180 1.6776 2.2440 2.0512 2.0860 2.0549 2.7365 2.9856 3.4667 3.3187 1.3928 1.4884 1.3007 1.3303 1.1970 1.1998 1.2661 1.2097 1.2349 1.2342 1.2177 1.0868 1.0548 1.1023 1.0585 1.0496 1.0480 1.1273 1.1048 1.0529 1.0604 1.2326 1.0503 1.1102 1.0768 1.0733 1.0690 8.7239 1.0350 1.0493 1.0420 1.0417 1.0364 1.0354 1.0364 1.0357 1.0864 1.0994 1.0995 1.0992 1.0987 1.0993 1.0992 1.0989 1.0994 1.0999 1.0959 1.0988 1.1006 1.0987 1.1004 1.0997 1.0769 0.0015 0.0023 0.0030 0.0186 0.0197 0.0257 0.0305 0.0220 0.0429 0.0465 0.0391 0.0487 0.0465 0.0367 0.0794 0.0463 0.0898 0.0597 0.1365 0.1178 0.1824 0.1733 0.2182 0.2805 0.2542 0.2023 0.2806 0.2831 0.3650 0.1917 0.5256 1.8099 3.3102 1.1660 1.2325 1.1526 0.8590 1.3686 1.2496 1.0018 0.8521 0.6309 0.7697 0.7635 0.6947 0.7173 1.0035 0.8405 1.6837 0.9701 0.8929 1.3093 1.2774 1.7423 1.6138 1.7051 1.7147 2.3616 2.6860 3.1972 3.0878 1.4246 1.5408 1.3771 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