Gaussian 09 GINC-KIMIK2031 CBGUSER 000219499 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,7,10,11,8,9,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s6;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17657.inp" -scrdir="/scratch/" chk=000219499.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 000219499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 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 1 15.9949146 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 1.0078250 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 29 3 4 7 5 14 15 6 16 17 8 18 19 9 20 21 22 23 24 10 25 26 11 27 28 12 30 31 13 32 33 34 35 36 37 38 39 1.4513 0.9708 1.5435 1.5406 1.5346 1.5312 1.1093 1.1062 1.5334 1.1099 1.1052 1.535 1.1071 1.1081 1.5339 1.1107 1.1065 1.0971 1.0946 1.094 1.5352 1.1071 1.1067 1.5353 1.1064 1.1072 1.5271 1.1077 1.1075 1.5272 1.1074 1.1079 1.0957 1.0959 1.096 1.0957 1.0956 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 8 8 18 4 4 4 9 9 20 2 2 2 22 22 23 5 5 5 10 10 25 6 6 6 11 11 27 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 34 34 35 11 11 11 37 37 38 1 2 2 2 2 2 2 3 3 3 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 12 12 12 13 13 13 13 13 13 29 3 4 7 4 7 7 5 14 15 14 15 15 6 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 111.5144 106.9793 103.2925 108.1505 114.8133 111.8997 111.0535 113.4744 108.4382 109.4469 110.0876 109.9099 105.14 113.0002 108.1831 109.5466 109.0498 110.443 106.3753 111.2967 110.0241 109.8515 109.7995 109.7273 106.0039 111.4165 108.831 110.184 110.2441 110.0181 105.9983 110.6425 111.7163 112.1542 107.5402 107.3682 107.1821 111.4354 109.9598 110.0469 109.7696 109.7928 105.6762 111.35 110.1055 109.9179 109.8285 109.7007 105.788 111.6947 109.8579 109.8945 109.6814 109.6973 105.8472 111.7479 109.8881 109.7529 109.7353 109.7194 105.8253 111.1873 111.6394 111.6104 107.4194 107.3933 107.3598 111.6155 111.177 111.5519 107.4686 107.3854 107.4177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 29 29 29 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 4 4 4 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 4 7 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 22 23 24 22 23 24 22 23 24 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -65.8323 172.6338 54.8648 -173.9308 -51.2815 62.9034 -59.9756 62.6737 176.8586 67.7889 -169.5618 -55.377 60.3462 -60.4934 -176.0567 -55.7458 -176.5854 67.8513 176.0633 55.2236 -60.3396 48.7412 168.5227 -71.1136 166.3222 -73.8963 46.4673 -63.9312 55.8503 176.214 -179.3116 -57.3726 58.9588 58.9548 -179.1062 -62.7749 -56.4004 65.5387 -178.13 -174.489 -52.7219 63.1025 -54.1431 67.6239 -176.5517 62.4096 -175.8234 -59.999 -179.7353 -57.7852 58.225 58.1955 -179.8544 -63.8442 -57.9335 64.0166 -179.9732 -179.4743 -57.4065 58.7489 59.5817 -178.3505 -62.1951 -56.9702 65.0976 -178.747 179.9793 58.037 -58.0327 57.9192 -64.0232 179.9072 -57.8342 -179.7766 64.1537 -179.9514 57.9808 -57.998 57.8207 -64.247 179.7742 -58.0486 179.8836 63.9048 -179.9431 60.1105 -60.0496 -57.8993 -177.8456 61.9943 57.9555 -61.9908 177.849 -60.0747 179.9396 60.0615 62.0808 -57.9049 -177.783 177.9526 57.9669 -61.9112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 223 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41392 LenC2= 7727 LenP2D= 24785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.31D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00276 0.00296 0.00301 0.00303 0.00311 0.00323 0.00333 0.00405 0.00407 0.00501 0.00552 0.03203 0.03228 0.03393 0.03431 0.03475 0.03499 0.03545 0.03563 0.03847 0.04717 0.04760 0.04764 0.04782 0.04794 0.04811 0.04815 0.04836 0.05409 0.05479 0.05481 0.05562 0.05573 0.05609 0.06637 0.07181 0.08210 0.08245 0.08371 0.08410 0.08422 0.08473 0.08870 0.08912 0.12129 0.12213 0.12237 0.12256 0.12304 0.12323 0.12488 0.12732 0.15260 0.15996 0.16000 0.16000 0.16000 0.16001 0.16004 0.16052 0.16085 0.16303 0.16463 0.17106 0.21423 0.21818 0.21903 0.21905 0.21917 0.22150 0.22559 0.23673 0.28074 0.28700 0.28944 0.28961 0.29018 0.29097 0.29254 0.29492 0.29686 0.30354 0.31076 0.32571 0.32645 0.32780 0.32824 0.32836 0.32854 0.32867 0.32883 0.32914 0.32922 0.32947 0.32951 0.32985 0.33016 0.33106 0.33156 0.34033 0.34122 0.34129 0.34141 0.34156 0.34169 0.34279 0.34370 0.34947 0.38971 0.54318 RFO step: Lambda=-1.90364660D-07. 1 2 3 0.00104774 0.00000151 0.00000000 0.00000137 0.00000003 0.00000003 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 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 D97 D98 D99 D100 D101 D102 2.82831 1.87439 2.93457 2.92495 2.91953 2.92230 2.09209 2.10312 2.91918 2.09440 2.09457 2.92110 2.09530 2.09557 2.91982 2.09123 2.09697 2.08681 2.08836 2.09300 2.92134 2.09797 2.09858 2.92179 2.09963 2.09791 2.91801 2.09610 2.09613 2.91772 2.09663 2.09586 2.08904 2.09100 2.09087 2.09120 2.08951 2.09090 1.88609 1.88214 1.81269 1.89250 1.98727 1.95292 1.92818 2.03156 1.88300 1.88435 1.90895 1.89345 1.85468 2.01398 1.86469 1.89935 1.89927 1.91830 1.86173 1.95660 1.92313 1.91432 1.90250 1.90540 1.85924 1.95984 1.89600 1.92244 1.91727 1.89982 1.86618 1.91521 1.95046 1.93722 1.88816 1.88985 1.88114 1.98205 1.90703 1.90577 1.90599 1.90562 1.85294 1.97661 1.91342 1.90566 1.90475 1.90567 1.85368 1.96860 1.90577 1.90642 1.91223 1.91276 1.85455 1.97272 1.90496 1.90342 1.91207 1.91280 1.85408 1.94757 1.93670 1.93593 1.88168 1.88169 1.87749 1.93710 1.94731 1.93615 1.88152 1.87750 1.88146 -1.02245 -3.13672 1.09538 -3.06065 -0.90821 1.08948 -1.05914 1.09330 3.09099 1.14275 -2.98800 -0.99031 1.11465 -0.99921 -3.00324 -0.92757 -3.04143 1.23773 3.14078 1.02693 -0.97711 0.94178 3.03627 -1.14638 3.01544 -1.17325 0.92728 -1.03398 1.06052 -3.12214 -3.11961 -0.99748 1.04390 1.02465 -3.13641 -1.09503 -0.99133 1.13080 -3.11100 -2.99131 -0.86717 1.17144 -0.89628 1.22786 -3.01671 1.13653 -3.02251 -0.98390 -3.12517 -0.99272 1.02695 1.02409 -3.12664 -1.10697 -1.00038 1.13207 -3.13144 -3.11505 -0.98325 1.04081 1.05619 -3.09520 -1.07114 -0.98173 1.15007 -3.10906 -3.13461 1.01818 -1.00307 1.01555 -1.11485 -3.13610 -1.00346 -3.13386 1.12807 -3.13348 1.01731 -1.00127 1.01307 -1.11931 -3.13789 -1.00616 -3.13855 1.12606 -3.13542 1.04886 -1.03701 -1.00866 -3.10757 1.08974 1.01981 -1.07911 3.11821 -1.04468 3.13970 1.04161 1.08372 -1.01508 -3.11317 3.11155 1.01275 -1.08534 -0.00023 0.00007 0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00003 -0.00006 0.00002 0.00000 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00007 0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00014 -0.00011 -0.00033 0.00003 0.00009 -0.00004 0.00005 0.00020 -0.00001 0.00013 -0.00001 -0.00006 -0.00002 -0.00004 0.00008 -0.00004 -0.00002 -0.00004 0.00003 -0.00001 0.00000 0.00002 -0.00007 0.00001 0.00001 0.00002 -0.00006 0.00004 -0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00002 0.00005 0.00000 0.00001 -0.00003 0.00008 -0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00323 0.00327 0.00348 -0.00024 -0.00023 -0.00011 -0.00046 -0.00044 -0.00032 -0.00050 -0.00048 -0.00036 -0.00010 0.00018 0.00020 -0.00001 0.00027 0.00029 -0.00012 0.00016 0.00018 -0.00042 -0.00066 -0.00033 -0.00023 -0.00048 -0.00014 -0.00017 -0.00042 -0.00008 -0.00053 -0.00055 -0.00055 -0.00066 -0.00068 -0.00068 -0.00073 -0.00075 -0.00075 0.00008 0.00011 0.00009 -0.00030 -0.00027 -0.00029 -0.00009 -0.00007 -0.00009 -0.00055 -0.00054 -0.00052 -0.00046 -0.00045 -0.00043 -0.00056 -0.00054 -0.00052 -0.00039 -0.00043 -0.00047 -0.00053 -0.00056 -0.00060 -0.00049 -0.00052 -0.00056 0.00031 0.00028 0.00028 0.00018 0.00015 0.00016 0.00027 0.00025 0.00025 0.00066 0.00068 0.00064 0.00069 0.00071 0.00067 0.00070 0.00073 0.00069 -0.00016 -0.00013 -0.00012 -0.00012 -0.00010 -0.00009 -0.00008 -0.00006 -0.00005 0.00011 0.00007 0.00012 0.00011 0.00008 0.00012 0.00016 0.00012 0.00017 -0.00056 0.00000 0.00001 -0.00004 0.00011 0.00000 0.00004 0.00007 -0.00016 0.00004 0.00001 -0.00013 0.00000 0.00003 -0.00008 0.00004 -0.00001 0.00005 0.00001 0.00006 -0.00004 0.00003 0.00004 -0.00002 0.00002 0.00005 -0.00010 0.00003 0.00001 -0.00010 0.00002 0.00002 0.00004 0.00004 0.00004 0.00005 0.00004 0.00003 0.00007 0.00013 -0.00013 -0.00001 0.00018 -0.00001 -0.00017 -0.00015 0.00032 -0.00013 -0.00008 0.00001 0.00004 0.00008 -0.00033 0.00014 -0.00006 0.00016 -0.00001 0.00003 -0.00017 -0.00003 0.00009 0.00007 0.00001 -0.00023 0.00010 0.00003 0.00006 0.00017 -0.00012 -0.00033 0.00012 0.00014 -0.00009 -0.00003 0.00019 0.00003 0.00011 -0.00001 -0.00006 -0.00002 -0.00007 0.00009 0.00002 -0.00005 -0.00003 0.00002 -0.00004 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00005 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00003 0.00007 -0.00005 -0.00004 -0.00003 0.00011 0.00000 -0.00002 -0.00004 -0.00001 -0.00004 0.00508 0.00487 0.00514 -0.00052 -0.00047 -0.00032 -0.00049 -0.00044 -0.00030 -0.00058 -0.00053 -0.00039 0.00067 0.00094 0.00105 0.00050 0.00078 0.00089 0.00051 0.00078 0.00090 -0.00111 -0.00137 -0.00095 -0.00096 -0.00122 -0.00080 -0.00086 -0.00112 -0.00070 -0.00102 -0.00099 -0.00110 -0.00127 -0.00125 -0.00136 -0.00128 -0.00126 -0.00137 -0.00022 -0.00022 -0.00030 -0.00065 -0.00065 -0.00072 -0.00060 -0.00060 -0.00067 -0.00075 -0.00072 -0.00074 -0.00062 -0.00059 -0.00061 -0.00072 -0.00069 -0.00072 -0.00052 -0.00049 -0.00056 -0.00054 -0.00051 -0.00058 -0.00052 -0.00049 -0.00056 0.00015 0.00012 0.00016 0.00003 0.00000 0.00004 0.00015 0.00012 0.00016 0.00076 0.00074 0.00075 0.00070 0.00068 0.00070 0.00076 0.00074 0.00076 -0.00007 -0.00003 -0.00006 -0.00004 0.00000 -0.00003 -0.00005 -0.00001 -0.00005 0.00013 0.00011 0.00018 0.00018 0.00015 0.00022 0.00017 0.00015 0.00021 2.82776 1.87439 2.93458 2.92491 2.91964 2.92230 2.09213 2.10319 2.91902 2.09445 2.09458 2.92097 2.09530 2.09560 2.91973 2.09127 2.09696 2.08687 2.08838 2.09306 2.92130 2.09800 2.09862 2.92177 2.09964 2.09796 2.91792 2.09613 2.09614 2.91762 2.09665 2.09588 2.08909 2.09104 2.09091 2.09125 2.08955 2.09093 1.88616 1.88226 1.81256 1.89249 1.98746 1.95291 1.92801 2.03141 1.88332 1.88422 1.90887 1.89346 1.85472 2.01405 1.86435 1.89950 1.89921 1.91846 1.86172 1.95663 1.92296 1.91429 1.90259 1.90547 1.85925 1.95961 1.89610 1.92247 1.91734 1.89998 1.86606 1.91488 1.95058 1.93736 1.88808 1.88982 1.88133 1.98209 1.90713 1.90576 1.90594 1.90561 1.85288 1.97670 1.91344 1.90560 1.90472 1.90569 1.85364 1.96861 1.90578 1.90639 1.91225 1.91278 1.85452 1.97268 1.90501 1.90339 1.91207 1.91284 1.85406 1.94758 1.93673 1.93601 1.88163 1.88166 1.87746 1.93721 1.94732 1.93613 1.88148 1.87749 1.88142 -1.01738 -3.13185 1.10052 -3.06116 -0.90867 1.08916 -1.05963 1.09285 3.09069 1.14217 -2.98853 -0.99070 1.11532 -0.99827 -3.00219 -0.92707 -3.04065 1.23861 3.14129 1.02771 -0.97621 0.94066 3.03491 -1.14733 3.01447 -1.17447 0.92648 -1.03485 1.05940 -3.12284 -3.12062 -0.99847 1.04280 1.02337 -3.13766 -1.09638 -0.99261 1.12954 -3.11237 -2.99153 -0.86739 1.17115 -0.89693 1.22721 -3.01744 1.13593 -3.02311 -0.98457 -3.12592 -0.99343 1.02621 1.02348 -3.12722 -1.10758 -1.00110 1.13138 -3.13216 -3.11556 -0.98373 1.04025 1.05565 -3.09571 -1.07173 -0.98225 1.14958 -3.10962 -3.13446 1.01830 -1.00292 1.01558 -1.11485 -3.13606 -1.00331 -3.13374 1.12823 -3.13273 1.01805 -1.00051 1.01377 -1.11863 -3.13720 -1.00540 -3.13781 1.12681 -3.13549 1.04882 -1.03708 -1.00870 -3.10758 1.08971 1.01975 -1.07912 3.11816 -1.04455 3.13981 1.04179 1.08390 -1.01493 -3.11295 3.11172 1.01290 -1.08513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000022 0.005684 0.001048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.495294e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 29 3 4 7 5 14 15 6 16 17 8 18 19 9 20 21 22 23 24 10 25 26 11 27 28 12 30 31 13 32 33 34 35 36 37 38 39 1.4967 0.9919 1.5529 1.5478 1.5449 1.5464 1.1071 1.1129 1.5448 1.1083 1.1084 1.5458 1.1088 1.1089 1.5451 1.1066 1.1097 1.1043 1.1051 1.1076 1.5459 1.1102 1.1105 1.5461 1.1111 1.1102 1.5441 1.1092 1.1092 1.544 1.1095 1.1091 1.1055 1.1065 1.1064 1.1066 1.1057 1.1065 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 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 2 1 1 1 3 3 4 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 8 8 18 4 4 4 9 9 20 2 2 2 22 22 23 5 5 5 10 10 25 6 6 6 11 11 27 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 34 34 35 11 11 11 37 37 38 1 2 2 2 2 2 2 3 3 3 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 12 12 12 13 13 13 13 13 13 29 3 4 7 4 7 7 5 14 15 14 15 15 6 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 108.0652 107.8385 103.8596 108.4324 113.8622 111.894 110.4767 116.3997 107.8877 107.9654 109.3746 108.4864 106.2651 115.3923 106.8388 108.825 108.8202 109.9104 106.6691 112.1048 110.1872 109.6826 109.005 109.1715 106.5266 112.2907 108.6328 110.1475 109.8517 108.8514 106.9243 109.7332 111.7533 110.9944 108.1838 108.2804 107.7814 113.5633 109.2645 109.1926 109.2053 109.1842 106.1659 113.2514 109.6312 109.1861 109.1343 109.1869 106.2081 112.7923 109.1927 109.23 109.5629 109.593 106.2579 113.0283 109.1462 109.0578 109.5534 109.5956 106.2309 111.5874 110.9648 110.9208 107.8125 107.8131 107.5721 110.9876 111.5728 110.9334 107.8029 107.5729 107.8 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 29 29 29 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 4 4 4 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 4 7 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 22 23 24 22 23 24 22 23 24 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -58.5823 -179.721 62.7606 -175.3621 -52.0366 62.4228 -60.6843 62.6412 177.1006 65.4747 -171.1997 -56.7404 63.8646 -57.2504 -172.0731 -53.1459 -174.2609 70.9165 179.9535 58.8385 -55.9842 53.9598 173.9657 -65.6827 172.7719 -67.2222 53.1295 -59.2428 60.7631 -178.8853 -178.7404 -57.1512 59.8112 58.7079 -179.7029 -62.7405 -56.799 64.7901 -178.2474 -171.3896 -49.6853 67.1187 -51.3533 70.351 -172.845 65.1185 -173.1772 -56.3732 -179.0591 -56.8785 58.8401 58.6763 -179.143 -63.4245 -57.3177 64.863 -179.4185 -178.4789 -56.3359 59.634 60.515 -177.342 -61.372 -56.2487 65.8943 -178.1358 -179.5997 58.3375 -57.4719 58.1868 -63.876 -179.6854 -57.4943 -179.557 64.6336 -179.5354 58.2878 -57.3683 58.0448 -64.1319 -179.7881 -57.6488 -179.8256 64.5183 -179.6461 60.0951 -59.4166 -57.7921 -178.0509 62.4374 58.4306 -61.8282 178.6601 -59.8558 179.8918 59.6801 62.0926 -58.1597 -178.3715 178.2787 58.0264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:12,13,7,10,11,8,9,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s6;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451274 0.000000 2.407671 1.543498 0.000000 2.346884 1.540623 2.598418 0.000000 3.797192 2.570999 1.531247 3.130915 0.000000 2.851748 2.563388 3.082087 1.533398 3.685317 0.000000 2.418434 1.534617 2.550370 2.535201 3.149336 3.913922 0.000000 4.935756 3.925405 2.531504 4.550600 1.535048 4.798499 4.526635 0.000000 4.200800 3.917528 4.542490 2.534107 4.887542 1.533862 5.063397 5.982441 0.000000 6.280399 5.107662 3.897355 5.495297 2.536871 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2.586472 5.858193 5.626191 1.545907 6.896074 0.000000 5.332841 5.191594 5.544193 3.954210 5.920474 2.581483 6.476662 6.766399 1.546145 7.530383 0.000000 7.592803 6.538986 5.138527 7.027170 3.961945 7.106496 6.999900 2.573655 8.155293 1.544146 8.608187 0.000000 6.677237 6.518426 6.988821 5.143101 7.259349 3.960647 7.674402 8.135480 2.577241 8.756523 1.543989 9.842182 0.000000 2.611963 2.166399 1.107087 2.844090 2.180122 2.763697 3.499465 2.795514 4.273893 4.236172 4.956967 5.249854 6.468956 0.000000 2.701581 2.171695 1.112922 3.532683 2.172878 4.111876 2.761027 2.768562 5.630017 4.222626 6.552261 5.224132 8.021912 1.776068 0.000000 2.555452 2.148945 3.517880 1.108310 4.217412 2.172391 2.726911 5.680174 2.731869 6.675481 4.200868 8.100576 5.194633 3.793121 4.308343 0.000000 3.370104 2.175192 2.926231 1.108398 2.961701 2.186557 2.734803 4.431849 2.857928 5.166753 4.276885 6.648598 5.320997 3.345013 3.907164 1.778100 0.000000 4.256495 2.882577 2.191847 3.536354 1.108784 4.412085 2.873256 2.176036 5.590663 2.817316 6.693568 4.250205 7.953357 3.101693 2.543332 4.405956 3.120096 0.000000 4.211081 2.894555 2.185470 2.874686 1.108930 3.209051 3.609150 2.178306 4.241842 2.809383 5.154070 4.250337 6.398560 2.532436 3.094030 3.931859 2.412524 1.777260 0.000000 2.561595 2.778789 3.275774 2.168711 4.251937 1.106633 4.219413 5.253387 2.184780 6.450245 2.837812 7.595126 4.268668 2.733598 4.099794 2.559162 3.087901 4.998728 3.966365 0.000000 3.514643 2.935889 2.848025 2.190552 3.180044 1.109668 4.326793 4.057809 2.174095 5.009224 2.789882 6.170330 4.235609 2.331298 3.897562 3.094113 2.505863 4.048028 2.581370 1.780718 0.000000 2.660237 2.181378 3.516060 2.772982 4.232526 4.229290 1.104294 5.662652 5.163077 6.679010 6.605120 8.079935 7.678871 4.317884 3.736828 2.494901 3.061895 3.911901 4.494796 4.427709 4.835149 0.000000 3.444158 2.207636 2.898892 2.816408 2.963888 4.272550 1.105114 4.378265 5.283268 5.147675 6.700041 6.592813 7.820304 3.914114 3.217623 3.116926 2.551123 2.343237 3.258051 4.777652 4.508008 1.789530 0.000000 2.776384 2.199927 2.777057 3.512323 3.491418 4.798336 1.107566 4.637383 6.062753 5.735237 7.365955 6.979313 8.635608 3.749876 2.508633 3.739014 3.764988 3.085165 4.170673 4.913022 5.069381 1.792609 1.787612 0.000000 5.082003 4.256546 2.780315 4.764261 2.180455 4.628930 5.161389 1.110200 5.861561 2.179797 6.301727 2.801566 7.703939 2.551081 3.073611 5.853479 4.724980 3.092208 2.538531 4.928404 3.717650 6.185037 5.105026 5.264708 0.000000 5.129828 4.253746 2.794932 5.191014 2.179762 5.533575 4.678897 1.110522 6.900021 2.179763 7.613009 2.795903 9.035324 3.129169 2.535050 6.182551 5.118654 2.525256 3.093511 5.797998 4.854131 5.777292 4.573235 4.459987 1.775480 0.000000 4.918625 4.281628 4.857709 2.784143 4.918773 2.185254 5.213455 6.055571 1.111075 6.635685 2.179734 7.949905 2.804273 4.700269 5.945187 3.005674 2.625611 5.409163 4.024694 3.101291 2.546505 5.309216 5.164249 6.241209 5.941801 6.950417 0.000000 4.310578 4.204417 5.131728 2.802953 5.684073 2.178814 5.170195 6.915405 1.110164 7.783961 2.179740 9.095664 2.801631 4.908001 6.092308 2.509069 3.226831 6.177967 5.037396 2.522220 3.090179 4.996398 5.449833 6.155676 6.755316 7.643540 1.776385 0.000000 0.991884 2.035825 2.611406 3.272978 4.098953 3.879092 2.651216 5.054813 5.254897 6.503331 6.236115 7.582624 7.617759 2.841527 2.416811 3.472314 4.145412 4.389214 4.642646 3.417624 4.267704 2.944384 3.688024 2.540776 5.157598 4.943996 5.866320 5.299286 0.000000 6.606122 5.356108 4.247133 5.449482 2.817807 5.544204 5.871743 2.178898 6.379335 1.109209 6.938412 2.182144 8.052499 4.423200 4.761927 6.500271 4.876481 3.149889 2.585156 6.260827 4.647726 6.852902 5.330130 6.176852 2.531492 3.093973 6.002461 7.323173 6.857297 0.000000 6.638891 5.348149 4.253252 5.818942 2.811651 6.313439 5.445397 2.179391 7.338244 1.109222 8.142594 2.182542 9.328283 4.778142 4.431885 6.790329 5.249845 2.587180 3.124431 6.961685 5.593692 6.479712 4.814381 5.501584 3.094239 2.537069 6.994423 8.142578 6.695209 1.774718 0.000000 5.648028 5.351345 5.396114 4.237459 5.582190 2.810680 6.694668 6.220022 2.178709 6.875373 1.109487 7.841078 2.182091 4.728360 6.412707 4.733399 4.431001 6.441039 4.772393 3.172836 2.560926 6.993859 6.833221 7.531451 5.660676 7.124162 2.532285 3.093686 6.483212 6.229114 7.579221 0.000000 5.123527 5.286005 5.639227 4.246987 6.262374 2.801925 6.657904 7.054694 2.177260 7.984485 1.109080 8.995614 2.182331 4.929522 6.544380 4.433026 4.809204 7.094791 5.648464 2.605313 3.097301 6.757107 7.048561 7.457192 6.503910 7.796545 3.092841 2.533709 5.971026 7.505648 8.645612 1.774513 0.000000 8.547541 7.410379 6.084256 7.793081 4.784608 7.893388 7.785318 3.538215 8.827091 2.205119 9.266633 1.105473 10.405127 6.240148 6.222589 8.852805 7.296092 4.945779 4.939557 8.469588 6.949027 8.846091 7.261813 7.806075 3.816499 3.815286 8.508394 9.786387 8.577401 2.529184 2.533671 8.462525 9.741716 0.000000 7.703034 6.738997 5.295881 7.445721 4.281879 7.630360 7.088865 2.841927 8.805178 2.198046 9.319550 1.106508 10.626100 5.476910 5.145211 8.491704 7.151558 4.464495 4.811858 8.019546 6.754941 8.190121 6.748536 6.893814 3.168388 2.610423 8.676855 9.691814 7.549839 3.108293 2.546663 8.605975 9.623118 1.787401 0.000000 7.667980 6.739936 5.284685 7.154606 4.281675 6.998367 7.418979 2.835916 8.014801 2.197439 8.277516 1.106442 9.515623 5.160974 5.426789 8.255955 6.877552 4.811684 4.475452 7.409441 5.985290 8.485950 7.124815 7.442131 2.609998 3.150786 7.891643 9.006159 7.687618 2.549497 3.108242 7.433107 8.601937 1.787354 1.785444 0.000000 7.130968 6.751548 7.199540 5.296146 7.251050 4.286863 7.792099 8.137475 2.844919 8.581268 2.198278 9.696808 1.106615 6.789089 8.280679 5.385569 5.242392 7.864326 6.291397 4.833237 4.469538 7.820315 7.782908 8.802447 7.791030 9.104423 2.618808 3.164011 8.086709 7.784043 9.091595 2.548181 3.108705 10.159155 10.545548 9.432494 0.000000 7.466046 7.383884 7.726510 6.085345 8.000354 4.780327 8.621647 8.735347 3.540949 9.336242 2.204984 10.304309 1.105721 7.093463 8.735051 6.197484 6.299795 8.771777 7.149403 4.963852 4.919812 8.670315 8.795468 9.543061 8.191173 9.638998 3.820980 3.818371 8.369319 8.611911 9.993864 2.531246 2.530856 10.855840 11.108956 9.873090 1.787579 0.000000 6.719653 6.698569 7.383848 5.302714 7.789229 4.280180 7.759236 8.795269 2.842649 9.497935 2.197471 10.657295 1.106455 6.930923 8.382932 5.120652 5.566540 8.410514 6.982607 4.478133 4.798321 7.606799 7.972672 8.737557 8.426958 9.642275 3.165968 2.613914 7.678756 8.844396 10.002642 3.108071 2.548326 11.253000 11.395379 10.383829 1.785550 1.787416 0.000000 0.7237172 0.3105871 0.2347688 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= 178 178 178 178 178 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41392 LenC2= 7692 LenP2D= 24597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.41D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -546.892156626972 -547.025015359085 -0.132858732113 -547.328678833451 -0.303663474366 -547.332285287634 -0.003606454183 -547.336527966273 -0.004242678638 -547.336559938011 -0.000031971738 -547.336563689118 -0.000003751107 -547.336856615775 -0.000292926658 -547.336857084570 -0.000000468795 -547.336857080802 0.000000003768 -547.336857111997 -0.000000031195 -547.336857112518 -0.000000000521 -547.336857112568 -0.000000000049 -547.336857112572 -0.000000000004 -547.336857113 14 5.447546842501e+02 -2.957638319147e+03 1.022600205674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853867. IVT= 120184 IEndB= 120184 NGot= 939524096 MDV= 800734382 LenX= 800734382 LenY= 800700817 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.68091965e-01 1.15338005e-01 1.37626009e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 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 1 -0.027075585 0.003010198 -0.011148562 0.005554001 0.004033958 0.002956119 -0.005399331 -0.005464659 0.003201222 0.002629378 -0.000140767 0.000830734 0.001808280 -0.000176076 -0.003329326 -0.001997017 0.003524199 -0.000694100 -0.000195415 -0.001153122 0.005993045 -0.001051467 -0.000983443 0.005712409 0.001953518 -0.000779197 -0.004989957 0.000934155 -0.000814349 -0.000152927 -0.001022574 -0.000301133 0.000036102 0.003769309 -0.004337708 0.002481133 -0.003596240 -0.003959356 -0.002669474 -0.000281523 -0.000038153 0.002126746 0.002275028 0.003628190 0.000890390 0.001785858 0.000693127 -0.001404744 0.000960335 -0.001427058 0.001083132 0.001781695 0.000218486 0.000246874 0.000156237 -0.000816600 -0.000998961 0.000387610 -0.000860837 0.003009910 0.000141429 -0.002660658 0.000902140 -0.005325091 0.001710493 0.000846605 0.002623011 -0.002800126 0.006010163 0.006874193 0.003448531 -0.005436492 -0.001462740 -0.001424508 -0.000455741 0.001542998 0.001904839 0.000270643 0.001126747 -0.002146309 0.001635844 -0.001120871 0.001630381 -0.000564606 0.012424697 0.010328364 -0.006584897 -0.001363201 -0.000226339 -0.000339315 0.000089225 0.001530384 0.000182847 0.001459314 -0.000486525 0.000447922 0.000095654 0.001337141 -0.000019847 0.003937997 -0.004527545 0.003684807 0.004116803 0.004900799 -0.002659851 -0.003429251 -0.003368858 -0.004769413 0.002827492 -0.003227674 0.005612086 -0.003808589 -0.004924937 -0.003751812 -0.004126071 0.005146847 0.001809153 0.027075585 0.004202882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -547.342431872732 -547.342457808729 -0.000025935998 -547.342457371388 0.000000437341 -547.342458110909 -0.000000739521 -547.342458117622 -0.000000006713 -547.342458119662 -0.000000002039 -547.342458119671 -0.000000000010 -547.342458119701 -0.000000000029 -547.342458120 8 5.442628217692e+02 -2.935956752260e+03 1.012023026758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853867. IVT= 120184 IEndB= 120184 NGot= 939524096 MDV= 800734382 LenX= 800734382 LenY= 800700817 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= 16653 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 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|15 H 1S|2S|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 1.13238 0.85941 0.94420 0.93687 1.12730 1.18045 1.11861 0.40001 0.40282 0.36682 1.17455 0.81389 0.74350 0.49162 0.85983 0.83788 0.77651 0.05559 -0.00406 -0.05974 1.17431 0.81413 0.72225 0.65731 0.88515 0.88918 0.88342 0.11678 0.12499 0.19860 1.17429 0.81412 0.72412 0.64042 0.88394 0.89296 0.88604 0.12612 0.12361 0.16675 1.17429 0.81422 0.72299 0.62541 0.88627 0.88941 0.88109 0.12565 0.13177 0.14788 1.17428 0.81421 0.72240 0.62467 0.87626 0.88906 0.89575 0.10785 0.11921 0.16253 1.17425 0.81424 0.72542 0.70116 0.91646 0.89481 0.89923 0.22723 0.21149 0.19608 1.17432 0.81423 0.72413 0.61708 0.88251 0.88806 0.87904 0.10727 0.11700 0.13945 1.17432 0.81422 0.72384 0.61956 0.87961 0.88725 0.88232 0.10759 0.11955 0.14514 1.17431 0.81428 0.72423 0.60871 0.88098 0.88693 0.88133 0.11110 0.13211 0.14742 1.17431 0.81428 0.72442 0.60740 0.87537 0.88581 0.88751 0.09715 0.13531 0.15860 1.17426 0.81436 0.72513 0.68402 0.89129 0.90496 0.90269 0.18417 0.20980 0.20448 1.17427 0.81436 0.72508 0.68376 0.88419 0.90873 0.90536 0.17156 0.21883 0.21115 0.51303 0.25408 0.51313 0.31265 0.51163 0.28161 0.51400 0.29155 0.51495 0.28320 0.51454 0.27903 0.51092 0.25528 0.51563 0.29856 0.50859 0.25647 0.51050 0.27325 0.51070 0.28740 0.51334 0.29560 0.51345 0.30044 0.51370 0.30587 0.51343 0.29651 0.49157 0.18475 0.51409 0.28931 0.51419 0.29053 0.51428 0.29338 0.51409 0.28745 0.51132 0.27261 0.51094 0.27923 0.51091 0.27835 0.51108 0.28059 0.51148 0.27435 0.51095 0.27850 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O 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 H -0.468865 0.310416 -0.466124 -0.432372 -0.398983 -0.386225 -0.760384 -0.343075 -0.353401 -0.361399 -0.360167 -0.695155 -0.697280 0.232890 0.174230 0.206760 0.194453 0.201847 0.206430 0.233807 0.185805 0.234939 0.216243 0.201902 0.191059 0.186110 0.180428 0.190056 0.323679 0.196601 0.195285 0.192336 0.198455 0.216069 0.209837 0.210744 0.208322 0.214176 0.210552 0.00000 7.17795905e-01 -1.88666272e-02 1.66693025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8245 -0.0480 0.4237 1.8736 -87.1359 -84.4509 -85.1249 4.5063 -1.6523 -0.2489 -1.5653 1.1196 0.4457 4.5063 -1.6523 -0.2489 -0.1607 26.0195 -8.1584 13.2662 11.2624 -1.0159 1.0597 9.0081 -7.6236 -9.0640 -4602.6681 -1759.6973 -357.7096 -8.7350 41.7390 34.3908 -57.3340 19.6389 -38.2948 -1084.3243 -824.7382 -339.0888 -4.3797 -9.8949 6.6790 0 -547.3424581 3.409E-9 3.88E-5 -1.1637884,0.8324203,0.3313681,3.3503213,-1.2284545,-0.1850272 C01 [X(C12H26O1)] 0.7177959 -0.0188666 0.166693 @ 0.000030370 -0.000133016 0.000206521 -0.000137687 0.000083702 -0.000200719 -0.000005081 -0.000032599 -0.000030121 -0.000012972 -0.000059911 -0.000004163 0.000030540 -0.000018951 -0.000009654 -0.000001340 0.000036451 0.000013703 0.000057331 0.000014460 0.000048092 -0.000042445 0.000014379 0.000022838 0.000024184 0.000013225 -0.000000277 0.000016330 -0.000009082 -0.000007547 -0.000018061 -0.000003792 0.000010251 -0.000041031 0.000017098 0.000027246 0.000035420 0.000020727 0.000004834 0.000010191 -0.000026366 -0.000004540 0.000017341 0.000029645 -0.000011088 -0.000012339 0.000028217 -0.000016950 0.000010753 0.000014858 0.000000380 0.000003409 0.000018545 -0.000003736 -0.000014100 -0.000009552 0.000007856 0.000005176 -0.000019572 -0.000020133 0.000009647 0.000005864 -0.000008737 -0.000039278 0.000005548 -0.000019108 -0.000017329 -0.000001006 -0.000006183 0.000026992 0.000022732 -0.000039040 0.000005280 -0.000022133 -0.000006191 0.000009812 0.000004150 -0.000013090 0.000005231 -0.000002693 0.000010834 -0.000012700 0.000024941 0.000010030 0.000066596 -0.000004639 -0.000060528 -0.000010215 -0.000006978 0.000011951 0.000001577 0.000014353 0.000007938 0.000000627 -0.000014540 0.000013690 0.000000834 0.000003013 -0.000000487 0.000003269 -0.000008040 0.000029379 0.000013987 0.000009875 -0.000005207 -0.000006719 -0.000020186 -0.000006058 -0.000000035 -0.000003923 0.000038019 -0.000001459 -0.000009497 0.000000841 -0.000012104 0.000024692 0.000009154 160.12779999999998 AuxInfo=1/0/N:12,13,7,10,11,8,9,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s6;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000219499 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,7,10,11,8,9,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s6;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17738.inp" -scrdir="/scratch/" chk=000219499-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 000219499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 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 1 15.9949146 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 1.0078250 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000044 0.020617 0.006981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.322814e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 832.3284695630 182 416 182 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,13,7,10,11,8,9,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s6;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496678 0.000000 2.464862 1.552908 0.000000 2.397006 1.547819 2.598457 0.000000 3.894470 2.634088 1.546412 3.196865 0.000000 2.978424 2.613932 3.105441 1.544764 3.720742 0.000000 2.467616 1.544947 2.566639 2.540804 3.202860 3.955778 0.000000 5.023338 3.989156 2.565125 4.621993 1.545781 4.839572 4.589597 0.000000 4.293668 3.970094 4.594565 2.565988 4.981861 1.545100 5.099671 6.092885 0.000000 6.410660 5.218986 3.957194 5.625233 2.586472 5.858193 5.626191 1.545907 6.896073 0.000000 5.332841 5.191594 5.544192 3.954209 5.920474 2.581483 6.476662 6.766399 1.546145 7.530382 0.000000 7.592802 6.538986 5.138527 7.027170 3.961944 7.106495 6.999900 2.573655 8.155292 1.544146 8.608186 0.000000 6.677237 6.518427 6.988821 5.143101 7.259350 3.960647 7.674402 8.135480 2.577241 8.756523 1.543989 9.842181 0.000000 2.611963 2.166399 1.107087 2.844090 2.180122 2.763696 3.499466 2.795514 4.273893 4.236172 4.956966 5.249853 6.468956 0.000000 2.701581 2.171696 1.112923 3.532684 2.172878 4.111876 2.761028 2.768561 5.630018 4.222625 6.552261 5.224131 8.021912 1.776069 0.000000 2.555451 2.148945 3.517879 1.108310 4.217412 2.172391 2.726910 5.680174 2.731869 6.675480 4.200868 8.100575 5.194633 3.793120 4.308344 0.000000 3.370104 2.175192 2.926230 1.108398 2.961701 2.186557 2.734803 4.431849 2.857928 5.166753 4.276885 6.648598 5.320997 3.345013 3.907164 1.778100 0.000000 4.256494 2.882577 2.191846 3.536354 1.108783 4.412085 2.873256 2.176036 5.590663 2.817315 6.693568 4.250205 7.953357 3.101692 2.543331 4.405956 3.120096 0.000000 4.211080 2.894555 2.185469 2.874686 1.108930 3.209050 3.609150 2.178306 4.241841 2.809383 5.154070 4.250337 6.398560 2.532435 3.094030 3.931859 2.412524 1.777260 0.000000 2.561595 2.778789 3.275773 2.168710 4.251937 1.106633 4.219413 5.253387 2.184780 6.450244 2.837812 7.595126 4.268668 2.733598 4.099794 2.559162 3.087901 4.998728 3.966365 0.000000 3.514643 2.935889 2.848025 2.190552 3.180045 1.109668 4.326794 4.057808 2.174095 5.009224 2.789882 6.170329 4.235609 2.331297 3.897563 3.094113 2.505863 4.048028 2.581370 1.780718 0.000000 2.660237 2.181378 3.516060 2.772983 4.232526 4.229290 1.104294 5.662652 5.163077 6.679009 6.605121 8.079934 7.678872 4.317884 3.736828 2.494901 3.061896 3.911901 4.494796 4.427709 4.835150 0.000000 3.444157 2.207636 2.898892 2.816408 2.963888 4.272550 1.105114 4.378264 5.283268 5.147674 6.700041 6.592813 7.820304 3.914114 3.217623 3.116926 2.551123 2.343237 3.258051 4.777651 4.508009 1.789530 0.000000 2.776384 2.199927 2.777057 3.512324 3.491418 4.798336 1.107566 4.637383 6.062753 5.735237 7.365955 6.979313 8.635609 3.749876 2.508633 3.739014 3.764988 3.085164 4.170672 4.913022 5.069381 1.792609 1.787612 0.000000 5.082003 4.256546 2.780315 4.764261 2.180455 4.628929 5.161389 1.110200 5.861560 2.179797 6.301727 2.801566 7.703939 2.551081 3.073610 5.853479 4.724980 3.092208 2.538531 4.928404 3.717650 6.185037 5.105026 5.264708 0.000000 5.129828 4.253746 2.794932 5.191013 2.179762 5.533574 4.678897 1.110522 6.900020 2.179763 7.613008 2.795903 9.035324 3.129169 2.535049 6.182551 5.118654 2.525256 3.093511 5.797997 4.854131 5.777292 4.573235 4.459986 1.775480 0.000000 4.918625 4.281628 4.857709 2.784143 4.918774 2.185255 5.213456 6.055571 1.111075 6.635685 2.179734 7.949905 2.804273 4.700269 5.945188 3.005675 2.625612 5.409163 4.024694 3.101292 2.546505 5.309217 5.164249 6.241210 5.941801 6.950417 0.000000 4.310577 4.204416 5.131727 2.802952 5.684073 2.178814 5.170194 6.915405 1.110164 7.783960 2.179740 9.095663 2.801631 4.908000 6.092308 2.509069 3.226830 6.177966 5.037395 2.522219 3.090178 4.996398 5.449833 6.155676 6.755315 7.643539 1.776385 0.000000 0.991885 2.035825 2.611406 3.272979 4.098953 3.879092 2.651215 5.054813 5.254898 6.503330 6.236115 7.582623 7.617760 2.841527 2.416811 3.472314 4.145412 4.389213 4.642645 3.417624 4.267704 2.944383 3.688023 2.540775 5.157598 4.943995 5.866321 5.299286 0.000000 6.606122 5.356109 4.247133 5.449482 2.817808 5.544204 5.871743 2.178898 6.379335 1.109209 6.938412 2.182144 8.052499 4.423200 4.761927 6.500271 4.876482 3.149890 2.585157 6.260828 4.647726 6.852903 5.330130 6.176853 2.531492 3.093974 6.002461 7.323172 6.857297 0.000000 6.638891 5.348150 4.253252 5.818943 2.811652 6.313439 5.445397 2.179392 7.338244 1.109222 8.142595 2.182542 9.328283 4.778142 4.431885 6.790329 5.249846 2.587181 3.124432 6.961686 5.593693 6.479712 4.814381 5.501584 3.094239 2.537069 6.994424 8.142578 6.695209 1.774719 0.000000 5.648029 5.351345 5.396114 4.237458 5.582191 2.810680 6.694668 6.220022 2.178709 6.875373 1.109487 7.841078 2.182091 4.728360 6.412707 4.733400 4.431002 6.441039 4.772393 3.172837 2.560926 6.993860 6.833221 7.531451 5.660676 7.124162 2.532285 3.093685 6.483213 6.229114 7.579221 0.000000 5.123527 5.286005 5.639226 4.246987 6.262375 2.801926 6.657904 7.054694 2.177261 7.984485 1.109080 8.995613 2.182331 4.929522 6.544381 4.433026 4.809204 7.094791 5.648464 2.605313 3.097301 6.757108 7.048562 7.457192 6.503910 7.796545 3.092841 2.533709 5.971027 7.505649 8.645613 1.774513 0.000000 8.547540 7.410379 6.084255 7.793081 4.784608 7.893387 7.785318 3.538215 8.827090 2.205119 9.266633 1.105473 10.405127 6.240147 6.222588 8.852805 7.296092 4.945779 4.939557 8.469588 6.949027 8.846091 7.261812 7.806075 3.816499 3.815285 8.508394 9.786386 8.577401 2.529184 2.533670 8.462525 9.741717 0.000000 7.703033 6.738997 5.295881 7.445721 4.281879 7.630359 7.088865 2.841927 8.805178 2.198046 9.319550 1.106507 10.626099 5.476910 5.145210 8.491704 7.151558 4.464495 4.811858 8.019546 6.754941 8.190121 6.748536 6.893814 3.168388 2.610423 8.676854 9.691813 7.549838 3.108292 2.546663 8.605975 9.623118 1.787399 0.000000 7.667980 6.739935 5.284685 7.154606 4.281675 6.998366 7.418979 2.835916 8.014800 2.197439 8.277515 1.106442 9.515623 5.160974 5.426788 8.255954 6.877552 4.811684 4.475451 7.409440 5.985290 8.485950 7.124815 7.442131 2.609997 3.150786 7.891643 9.006158 7.687617 2.549496 3.108242 7.433107 8.601937 1.787353 1.785444 0.000000 7.130969 6.751548 7.199540 5.296146 7.251051 4.286863 7.792099 8.137475 2.844920 8.581268 2.198279 9.696808 1.106616 6.789089 8.280679 5.385570 5.242392 7.864326 6.291397 4.833238 4.469539 7.820316 7.782908 8.802448 7.791031 9.104423 2.618808 3.164011 8.086709 7.784043 9.091596 2.548181 3.108705 10.159155 10.545548 9.432494 0.000000 7.466046 7.383884 7.726510 6.085344 8.000354 4.780328 8.621647 8.735346 3.540949 9.336242 2.204984 10.304309 1.105720 7.093463 8.735051 6.197484 6.299795 8.771777 7.149403 4.963853 4.919812 8.670316 8.795468 9.543062 8.191173 9.638998 3.820980 3.818371 8.369320 8.611911 9.993865 2.531246 2.530857 10.855840 11.108956 9.873089 1.787578 0.000000 6.719653 6.698570 7.383848 5.302714 7.789230 4.280181 7.759236 8.795269 2.842649 9.497935 2.197471 10.657295 1.106456 6.930923 8.382933 5.120652 5.566540 8.410514 6.982607 4.478134 4.798322 7.606799 7.972672 8.737558 8.426958 9.642275 3.165969 2.613915 7.678757 8.844396 10.002643 3.108072 2.548326 11.253001 11.395379 10.383829 1.785551 1.787416 0.000000 C12H26O 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 0 160.12779999999998 AuxInfo=1/0/N:12,13,7,10,11,8,9,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:39OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s6;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7237172 0.3105872 0.2347688 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= 8515 NPrTT= 41392 LenC2= 7692 LenP2D= 24597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.41D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -546.918129829515 -547.042702000869 -0.124572171354 -547.331745481614 -0.289043480745 -547.336994854154 -0.005249372540 -547.342145104520 -0.005150250366 -547.342175401747 -0.000030297227 -547.342179636294 -0.000004234547 -547.342488793613 -0.000309157319 -547.342489415418 -0.000000621805 -547.342489411076 0.000000004342 -547.342489458900 -0.000000047824 -547.342489459903 -0.000000001004 -547.342489460041 -0.000000000138 -547.342489460055 -0.000000000014 -547.342489460 14 5.442626989186e+02 -2.935956717175e+03 1.012023059233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854179. IVT= 120496 IEndB= 120496 NGot= 939524096 MDV= 800734070 LenX= 800734070 LenY= 800700505 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= 16653 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141744894. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 6.84D-15 1.00D-09 XBig12= 1.10D+02 1.85D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.84D-15 1.00D-09 XBig12= 1.18D+01 4.91D-01. 117 vectors produced by pass 2 Test12= 6.84D-15 1.00D-09 XBig12= 2.63D-02 1.18D-02. 116 vectors produced by pass 3 Test12= 6.84D-15 1.00D-09 XBig12= 2.84D-06 1.23D-04. 37 vectors produced by pass 4 Test12= 6.84D-15 1.00D-09 XBig12= 6.92D-11 5.76D-07. 3 vectors produced by pass 5 Test12= 6.84D-15 1.00D-09 XBig12= 2.69D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 507 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.658 1.356 136.732 -0.424 -0.069 117.434 205.072 0.542 201.248 2.298 -4.867 199.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1970.700S 2017-11-28T00:51:04.000+01:00 -18.74454 -9.94957 -9.88934 -9.88854 -9.88759 -9.88724 -9.88119 -9.88106 -9.88095 -9.87951 -9.87832 -9.87529 -9.87380 -0.91111 -0.73250 -0.71483 -0.69886 -0.66770 -0.65085 -0.60696 -0.59908 -0.54840 -0.53425 -0.51344 -0.50391 -0.48610 -0.43345 -0.42445 -0.40625 -0.39760 -0.38495 -0.37497 -0.36805 -0.36192 -0.36088 -0.35412 -0.34177 -0.33127 -0.32215 -0.31591 -0.31085 -0.30666 -0.29439 -0.28827 -0.28563 -0.28149 -0.27866 -0.27371 -0.26901 -0.26753 -0.26218 -0.25067 -0.20634 0.05070 0.07644 0.08722 0.09148 0.09983 0.10202 0.11124 0.11447 0.12206 0.12702 0.13161 0.14151 0.14995 0.15216 0.15627 0.15953 0.16080 0.16959 0.17328 0.17747 0.17934 0.18344 0.18779 0.18829 0.18906 0.20094 0.20428 0.21313 0.21495 0.21997 0.22222 0.22998 0.23356 0.24458 0.24772 0.25078 0.25562 0.26552 0.27476 0.27724 0.28107 0.29077 0.30508 0.31296 0.31639 0.32183 0.32808 0.33804 0.34075 0.35003 0.35247 0.37026 0.38082 0.39048 0.39837 0.41306 0.41458 0.43112 0.43787 0.44950 0.47987 0.48266 0.49319 0.49907 0.50835 0.52269 0.52871 0.54476 0.56403 0.57199 0.59530 0.63813 0.67818 0.72860 0.75784 0.79340 0.83472 0.85984 0.86554 0.89034 0.90954 0.91999 0.94611 0.95877 0.97872 0.99125 0.99635 1.00876 1.01319 1.01862 1.02184 1.05759 1.07003 1.08423 1.08505 1.09043 1.09266 1.10922 1.13244 1.15333 1.16289 1.16731 1.17636 1.18124 1.19553 1.21467 1.22055 1.24223 1.25480 1.30074 1.32558 1.37719 1.39221 1.50252 1.52287 1.75254 22.47065 22.52326 22.56726 22.60402 22.61502 22.64606 22.65287 22.66234 22.67882 22.68757 22.69614 22.71059 41.54970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O 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 H -0.468869 0.310278 -0.466137 -0.432408 -0.398981 -0.386198 -0.760283 -0.343029 -0.353425 -0.361388 -0.360163 -0.695141 -0.697289 0.232907 0.174236 0.206774 0.194487 0.201857 0.206424 0.233807 0.185816 0.234928 0.216236 0.201899 0.191041 0.186094 0.180436 0.190063 0.323681 0.196591 0.195276 0.192340 0.198456 0.216064 0.209830 0.210732 0.208326 0.214178 0.210555 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.145188 0.310278 -0.058994 -0.031147 0.009299 0.033425 -0.107220 0.034106 0.017074 0.030478 0.030634 -0.058515 -0.064230 0.00000 7.16736573e-01 -1.26756626e-02 1.71724522e-01 1.50657573e+02 1.35649610e+00 1.36731765e+02 -4.23531331e-01 -6.94742577e-02 1.17433894e+02 -19.7207 -9.9529 0.0002 0.0005 0.0007 6.1449 23.5322 57.2246 67.0587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2899 56.9122 66.8272 70.8546 83.4283 93.2102 111.0140 131.0394 144.6759 150.3453 191.1749 225.9644 226.9825 233.4636 243.6248 271.1399 278.0780 307.4379 331.2790 359.2866 396.8523 427.6452 480.9972 496.0401 523.5891 725.7515 726.7041 743.1571 750.4108 764.3441 819.7829 835.9165 875.4139 886.3295 901.6901 926.3813 946.1235 964.6615 1004.4025 1013.1108 1020.5557 1046.8074 1054.2991 1064.3058 1072.5870 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