Gaussian 09 GINC-KIMIK2035 CBGUSER 000271979 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:10,19,6,4,5,7,18,16,17,11,13,14,12,9,15,8,3,1,2/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,10.2,11.3,12.3,13.2,14.3,15.3,17.1/rA:39OOO1CCCCCC3CC2C2C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1;s8;s6;s7;s8s11;s9;s9;s2s3s8;s13;s14;s16s17;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s13;s14;s16;s17;s1;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9101.inp" -scrdir="/scratch/" chk=000271979.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 000271979 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R39 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 13 13 14 14 16 16 17 17 18 19 19 19 8 35 15 19 15 5 6 20 21 7 22 23 10 24 25 11 26 27 9 12 15 13 14 28 29 30 12 16 31 17 32 18 33 18 34 36 37 38 39 1.434 0.9916 1.3648 1.4563 1.2076 1.5335 1.5348 1.1089 1.1069 1.5403 1.1081 1.1075 1.5269 1.1076 1.1078 1.4401 1.1157 1.1165 1.5191 1.4495 1.5617 1.4027 1.4003 1.0964 1.096 1.0957 1.2069 1.3962 1.0921 1.3984 1.0936 1.3997 1.0882 1.3978 1.0886 1.0885 1.0947 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 10 10 24 5 5 5 11 11 26 1 1 1 9 9 12 8 8 13 6 6 6 28 28 29 9 9 16 9 9 17 2 2 3 13 13 18 14 14 18 16 16 17 2 2 2 37 37 38 1 2 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 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 35 19 6 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 9 12 15 12 15 15 13 14 14 28 29 30 29 30 30 16 31 31 17 32 32 3 8 8 18 33 33 18 34 34 17 36 36 37 38 39 38 39 39 110.6769 116.5916 111.4527 109.8315 110.1394 109.8743 109.8939 105.4789 112.0721 109.9853 110.022 109.6529 108.9346 105.9859 111.5641 109.9865 109.8891 109.6948 109.6588 105.8892 112.2743 109.5483 109.9238 109.7753 109.6672 105.4246 106.2606 110.538 105.2864 113.0394 113.3523 108.0818 119.5911 120.1912 120.2111 111.5999 111.664 111.2255 107.2648 107.4265 107.4256 119.7643 119.819 120.4116 119.7295 119.7526 120.5179 123.3443 111.984 124.6437 120.1232 119.862 120.0148 120.16 119.7312 120.1089 120.0118 119.9593 120.0289 102.4525 110.1114 108.7987 112.2041 112.0441 110.8726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 7 8 7 8 11 12 11 12 12 11 12 11 10 28 10 28 -1 -1 -2 -2 180.0493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4548 180.3716 181.9098 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 35 35 35 19 19 15 15 15 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 12 12 15 15 1 1 9 9 12 12 8 8 14 14 8 8 13 13 9 9 31 31 9 9 32 32 13 13 33 33 14 14 34 34 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 8 15 15 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 12 15 3 8 37 38 39 7 22 23 7 22 23 7 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 1 9 15 1 9 15 1 9 15 13 14 13 14 13 14 2 3 2 3 2 3 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 36 17 36 16 36 16 36 -170.1947 66.807 -49.6798 -2.309 179.5364 170.649 51.1109 -70.5879 -179.987 57.7611 -58.6255 58.0069 -64.245 179.3685 -57.7429 -179.9948 63.6186 179.9762 58.0157 -58.1764 -58.0425 179.997 63.8049 57.5907 -64.3698 179.4381 -67.9901 169.7734 54.3753 54.451 -67.7855 176.8164 170.025 47.7885 -67.6096 59.5493 -60.4993 179.5038 -178.3221 61.6294 -58.3675 -62.4311 177.5204 57.5235 163.5516 45.3146 -81.4086 -74.0594 167.7036 40.9804 41.2673 -76.9697 156.3071 178.6611 -2.269 -59.9283 119.1416 63.5065 -117.4236 -161.581 20.2929 -45.848 136.0259 80.2661 -97.86 179.0784 -1.743 0.0086 179.1872 -179.1077 0.8468 -0.0436 179.9109 -0.0221 179.886 -179.1958 0.7123 0.0923 -179.9255 -179.8619 0.1204 0.0707 179.9944 -179.8372 0.0864 -0.106 179.9704 179.9119 -0.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 234 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= 11935 NPrTT= 60490 LenC2= 10619 LenP2D= 33542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.04D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00142 0.00221 0.00295 0.00328 0.00377 0.00392 0.00761 0.00915 0.01591 0.02040 0.02095 0.02102 0.02103 0.02109 0.02114 0.02119 0.02128 0.02165 0.02957 0.03465 0.03500 0.03508 0.03717 0.04099 0.04266 0.04590 0.04745 0.04803 0.04826 0.05112 0.05499 0.05579 0.06026 0.07053 0.07895 0.08358 0.08373 0.08422 0.08427 0.10190 0.10669 0.11213 0.12228 0.12297 0.12352 0.13041 0.15268 0.15682 0.15964 0.15992 0.16000 0.16002 0.16006 0.16008 0.16036 0.16061 0.16102 0.16616 0.16815 0.18509 0.21719 0.21959 0.22000 0.22075 0.22307 0.22883 0.23974 0.24077 0.24633 0.25526 0.26551 0.27211 0.28736 0.29052 0.29241 0.29820 0.31097 0.31865 0.32029 0.32788 0.32843 0.32864 0.32901 0.32941 0.32996 0.34104 0.34133 0.34198 0.34253 0.34288 0.34327 0.34417 0.34603 0.34977 0.34998 0.35038 0.36314 0.38107 0.39017 0.41418 0.41809 0.42069 0.45257 0.45749 0.45899 0.46714 0.49032 0.50059 0.88886 1.01773 RFO step: Lambda=-1.23001132D-08. 1 2 3 0.00224516 0.00000203 0.00000000 0.00000101 0.00000017 0.00000017 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 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 2.77557 1.88547 2.59295 2.80981 2.37150 2.91753 2.92089 2.09479 2.09777 2.94227 2.09372 2.09516 2.91763 2.09676 2.09670 2.78475 2.09440 2.09565 2.91310 2.79560 2.96741 2.67183 2.67408 2.09082 2.09063 2.08921 2.33176 2.66902 2.06948 2.66890 2.06704 2.67228 2.07104 2.67242 2.07088 2.07106 2.07509 2.08379 2.08319 1.86973 2.02444 1.97002 1.90978 1.90899 1.90944 1.90819 1.85380 1.98178 1.91298 1.91228 1.90346 1.88515 1.86439 1.96846 1.90863 1.90479 1.91233 1.91190 1.85422 1.98141 1.91048 1.90392 1.90540 1.90003 1.85859 1.88105 1.94003 1.85802 1.97955 1.93263 1.86924 2.11748 2.07604 2.08919 1.93637 1.93696 1.94664 1.87641 1.88292 1.88178 2.09687 2.08631 2.10001 2.09566 2.07834 2.10868 2.17531 1.97013 2.13743 2.09841 2.09007 2.09470 2.09915 2.08918 2.09483 2.08708 2.09779 2.09830 1.82509 1.91817 1.91906 1.94438 1.94351 1.91209 3.12994 3.16180 3.14314 3.17884 -2.54944 1.55446 -0.47534 0.00817 -3.10695 -3.12001 1.07438 -1.03178 3.12861 0.99522 -1.04528 0.99795 -1.13544 3.10725 -1.02608 3.12371 1.08321 -3.14047 1.01024 -1.01130 -1.00962 3.14109 1.11955 1.01377 -1.11870 -3.14025 -1.10523 3.04417 1.01686 1.03342 -1.10036 -3.12768 3.05348 0.91969 -1.10763 1.03539 -1.04958 3.13502 -3.11741 1.08081 -1.01778 -1.08977 3.10844 1.00986 2.43663 0.32202 -1.83084 -1.70225 2.46633 0.31347 0.31692 -1.79769 2.33264 -2.59970 0.57537 -0.44428 2.73079 1.65771 -1.45040 -2.95321 0.21420 -0.91320 2.25421 1.25328 -1.86250 -3.10443 0.03578 0.00344 -3.13954 3.10660 -0.06866 -0.00207 3.10586 -0.00093 -3.13956 -3.14112 0.00344 -0.00182 3.13259 -3.10915 0.02526 -0.00295 -3.13844 3.13567 0.00018 0.00432 3.13981 -3.13006 0.00542 0.00004 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00003 0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00007 0.00006 0.00002 0.00001 -0.00006 0.00003 -0.00006 -0.00017 0.00026 -0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00004 -0.00003 0.00008 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00005 0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00021 -0.00013 0.00004 0.00160 0.00171 0.00142 -0.00021 -0.00027 -0.00080 -0.00082 -0.00083 0.00016 0.00016 0.00013 0.00011 0.00011 0.00007 0.00013 0.00013 0.00009 -0.00019 -0.00017 -0.00019 -0.00012 -0.00010 -0.00012 -0.00013 -0.00011 -0.00014 -0.00048 -0.00039 -0.00039 -0.00047 -0.00038 -0.00038 -0.00046 -0.00037 -0.00038 -0.00005 -0.00004 -0.00006 -0.00008 -0.00007 -0.00009 -0.00006 -0.00005 -0.00007 0.00219 0.00238 0.00242 0.00219 0.00238 0.00242 0.00221 0.00241 0.00244 -0.00046 -0.00059 -0.00057 -0.00070 -0.00040 -0.00053 -0.00112 -0.00118 -0.00118 -0.00124 -0.00119 -0.00125 -0.00008 -0.00011 0.00005 0.00002 0.00006 0.00008 -0.00007 -0.00005 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00005 0.00001 0.00002 -0.00005 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00003 2.77568 1.88547 2.59303 2.80976 2.37149 2.91753 2.92088 2.09480 2.09777 2.94227 2.09371 2.09516 2.91766 2.09676 2.09670 2.78476 2.09439 2.09566 2.91319 2.79557 2.96725 2.67183 2.67407 2.09082 2.09062 2.08921 2.33175 2.66903 2.06948 2.66891 2.06704 2.67228 2.07104 2.67242 2.07088 2.07106 2.07509 2.08380 2.08320 1.86969 2.02442 1.97004 1.90982 1.90894 1.90944 1.90819 1.85379 1.98176 1.91300 1.91229 1.90346 1.88513 1.86441 1.96842 1.90862 1.90482 1.91233 1.91190 1.85423 1.98144 1.91045 1.90390 1.90533 1.90009 1.85861 1.88106 1.93997 1.85805 1.97949 1.93246 1.86950 2.11744 2.07604 2.08922 1.93635 1.93695 1.94664 1.87642 1.88292 1.88180 2.09685 2.08632 2.10001 2.09565 2.07834 2.10870 2.17527 1.97009 2.13751 2.09841 2.09007 2.09470 2.09914 2.08919 2.09483 2.08709 2.09779 2.09829 1.82509 1.91822 1.91907 1.94438 1.94348 1.91207 3.12996 3.16160 3.14301 3.17889 -2.54784 1.55617 -0.47393 0.00796 -3.10723 -3.12080 1.07356 -1.03261 3.12877 0.99538 -1.04516 0.99806 -1.13533 3.10732 -1.02595 3.12384 1.08331 -3.14066 1.01007 -1.01150 -1.00974 3.14099 1.11942 1.01363 -1.11881 -3.14038 -1.10570 3.04378 1.01646 1.03296 -1.10074 -3.12806 3.05302 0.91932 -1.10800 1.03534 -1.04962 3.13496 -3.11748 1.08074 -1.01787 -1.08983 3.10839 1.00979 2.43882 0.32440 -1.82842 -1.70006 2.46871 0.31589 0.31913 -1.79528 2.33508 -2.60016 0.57478 -0.44485 2.73009 1.65731 -1.45094 -2.95433 0.21301 -0.91438 2.25296 1.25209 -1.86375 -3.10451 0.03567 0.00349 -3.13952 3.10666 -0.06858 -0.00214 3.10581 -0.00092 -3.13957 -3.14109 0.00345 -0.00179 3.13264 -3.10914 0.02528 -0.00300 -3.13844 3.13565 0.00020 0.00435 3.13979 -3.13005 0.00539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.008958 0.002245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.649595e-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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 13 13 14 14 16 16 17 17 18 19 19 19 8 35 15 19 15 5 6 20 21 7 22 23 10 24 25 11 26 27 9 12 15 13 14 28 29 30 12 16 31 17 32 18 33 18 34 36 37 38 39 1.4688 0.9977 1.3721 1.4869 1.2549 1.5439 1.5457 1.1085 1.1101 1.557 1.1079 1.1087 1.5439 1.1096 1.1095 1.4736 1.1083 1.109 1.5415 1.4794 1.5703 1.4139 1.4151 1.1064 1.1063 1.1056 1.2339 1.4124 1.0951 1.4123 1.0938 1.4141 1.0959 1.4142 1.0959 1.096 1.0981 1.1027 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 15 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 10 10 24 5 5 5 11 11 26 1 1 1 9 9 12 8 8 13 6 6 6 28 28 29 9 9 16 9 9 17 2 2 3 13 13 18 14 14 18 16 16 17 2 2 2 37 37 38 1 2 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 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 35 19 6 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 9 12 15 12 15 15 13 14 14 28 29 30 29 30 30 16 31 31 17 32 32 3 8 8 18 33 33 18 34 34 17 36 36 37 38 39 38 39 39 107.1274 115.9919 112.874 109.4224 109.377 109.4027 109.3314 106.2148 113.5477 109.6055 109.5656 109.0604 108.0114 106.8216 112.7843 109.3565 109.1364 109.5684 109.5436 106.2391 113.5264 109.4623 109.0865 109.1713 108.8637 106.4894 107.7762 111.1555 106.4567 113.4196 110.7316 107.0997 121.3224 118.9482 119.7018 110.9456 110.9796 111.5342 107.5102 107.8836 107.818 120.1417 119.5368 120.3215 120.0727 119.0802 120.8184 124.6361 112.88 122.4659 120.2302 119.7523 120.0173 120.2724 119.7012 120.0252 119.5807 120.1945 120.224 104.5701 109.9031 109.9543 111.4049 111.3551 109.5547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 7 8 7 11 12 11 12 11 12 10 28 10 -1 -1 -2 179.3324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.158 180.0886 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 35 35 35 19 19 15 15 15 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 12 12 15 15 1 1 9 9 12 12 8 8 14 14 8 8 13 13 9 9 31 31 9 9 32 32 13 13 33 33 14 14 34 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 8 15 15 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 12 15 3 8 37 38 39 7 22 23 7 22 23 7 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 1 9 15 1 9 15 1 9 15 13 14 13 14 13 14 2 3 2 3 2 3 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 36 17 36 16 36 16 -146.0724 89.0643 -27.2352 0.468 -178.0154 -178.7631 61.5576 -59.1166 179.2559 57.0217 -59.8903 57.1782 -65.0559 178.0321 -58.7903 178.9756 62.0636 -179.9359 57.8825 -57.9433 -57.8472 179.9712 64.1454 58.0846 -64.097 -179.9228 -63.3249 174.4181 58.2616 59.2109 -63.0462 -179.2027 174.9513 52.6942 -63.4623 59.3233 -60.1366 179.6234 -178.6143 61.9257 -58.3143 -62.4394 178.1006 57.8606 139.6086 18.4502 -104.8994 -97.5315 141.3102 17.9605 18.1582 -103.0001 133.6502 -148.9521 32.9661 -25.4554 156.4628 94.9798 -83.102 -169.2065 12.2725 -52.3225 129.1565 71.8077 -106.7134 -177.8707 2.0498 0.1969 -179.8826 177.9951 -3.934 -0.1184 177.9524 -0.0531 -179.8833 -179.9729 0.1969 -0.1043 179.484 -178.1411 1.4472 -0.169 -179.8193 179.6608 0.0105 0.2476 179.8978 -179.3394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 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6.990264 6.559016 0.000000 3.501285 3.855065 4.316242 3.120970 2.535249 4.537915 1.473628 2.712742 3.626689 5.523317 0.000000 2.431907 2.987743 3.340377 3.940677 3.616873 5.276989 2.707495 1.479366 2.525414 6.073617 1.233914 0.000000 3.706078 3.290601 4.650560 4.535323 4.904797 5.242311 4.871147 2.577108 1.413871 5.530637 3.699411 2.923415 0.000000 2.781795 3.795528 4.049174 6.480327 6.825565 7.409287 6.343328 2.547630 1.415062 7.542156 4.936622 3.792016 2.446239 0.000000 2.435128 1.372131 1.254944 6.222723 5.775407 7.385771 4.896029 1.570287 2.560459 8.154813 3.516858 2.453657 3.456320 3.315816 0.000000 4.832103 4.367777 5.811069 5.297457 5.909795 5.685356 6.104935 3.872100 2.449355 5.661659 5.039154 4.322152 1.412385 2.824243 4.661199 0.000000 4.165618 4.759986 5.342671 7.032698 7.578218 7.726842 7.331964 3.852200 2.449483 7.636333 6.005191 4.950196 2.823335 1.412321 4.558307 2.444179 0.000000 5.021542 5.003276 6.106144 6.523928 7.188520 6.962594 7.235913 4.375158 2.834315 6.778738 6.053630 5.168939 2.450649 2.451176 5.117891 1.414108 1.414181 0.000000 4.855259 1.486889 2.753857 7.439696 6.742408 8.325462 6.150662 3.831911 4.325542 9.262203 5.056885 4.322183 4.679104 5.016382 2.425242 5.609270 5.894141 6.158560 0.000000 5.158464 5.482723 6.549339 1.108516 2.179589 2.180893 2.817176 4.315393 4.222422 2.800835 2.775718 3.282370 3.494213 5.413773 5.478087 4.251040 5.928399 5.439336 6.822701 0.000000 6.129494 6.907666 7.668436 1.110093 2.180176 2.181144 2.829702 5.556811 5.732053 2.802208 3.478098 4.335084 5.198720 6.874113 6.745389 5.965666 7.468854 7.073142 8.197724 1.774360 0.000000 6.094415 5.160452 6.500048 2.181531 1.107949 2.798557 2.185960 4.976050 5.324378 4.240203 2.785471 3.681287 4.622387 6.721940 5.512054 5.583974 7.414413 6.931050 6.115898 2.545550 3.096470 0.000000 6.904968 6.641898 7.601737 2.181583 1.108710 2.820818 2.172775 6.059867 6.567777 4.255398 3.459150 4.619289 6.005354 7.925577 6.751866 6.973332 8.680174 8.266687 7.609393 3.095652 2.525331 1.779822 0.000000 8.142940 7.931164 9.226340 2.181072 2.802471 1.109560 4.262472 7.243449 7.216537 2.182300 5.120807 6.016482 6.280588 8.437403 8.176794 6.776670 8.810647 8.066246 9.039327 3.095838 2.537240 3.115235 2.593049 0.000000 7.436516 6.723766 8.316371 2.178193 2.799474 1.109527 4.251296 6.338275 6.084291 2.181955 4.669137 5.305262 4.960387 7.294477 7.164160 5.327998 7.547123 6.678311 7.811046 2.534509 3.094538 2.565729 3.149341 1.775024 0.000000 5.377672 5.201792 5.647966 3.536414 2.191445 4.761343 1.108306 4.674176 5.680711 6.081446 2.114854 3.248753 5.604735 7.016627 5.066664 6.888167 8.077463 8.027669 6.034261 3.845998 3.807544 2.536108 2.452926 4.896272 4.923438 0.000000 5.055952 5.933345 6.151132 2.823886 2.187056 4.266716 1.108972 4.653870 5.515875 5.291978 2.111429 3.241439 5.489300 6.737659 5.532734 6.690497 7.746078 7.731670 7.038165 3.139466 2.605976 3.097516 2.518177 4.462491 4.791005 1.776479 0.000000 7.218827 7.475422 8.789282 2.835077 4.273138 2.197555 5.318115 6.424869 5.800799 1.106413 5.372603 5.704507 4.739755 6.673563 7.633794 4.713084 6.652224 5.756165 8.801595 2.609519 3.158252 4.466142 4.815957 3.108349 2.549553 6.300574 5.502926 0.000000 7.955319 8.587396 9.664899 2.841916 4.278557 2.197911 5.332193 7.329884 6.990491 1.106314 5.777245 6.380657 6.118751 7.918552 8.601421 6.315593 8.069168 7.332431 9.917142 3.165683 2.617965 4.806844 4.472530 2.547037 3.108213 6.283662 5.223872 1.784559 0.000000 8.814938 8.766207 10.211411 3.537421 4.772574 2.204341 6.106457 7.948829 7.432590 1.105563 6.511028 7.059304 6.301359 8.386486 9.049910 6.269479 8.360126 7.377351 9.987367 3.816508 3.820414 4.924715 4.949344 2.531783 2.528527 6.951059 6.282770 1.788205 1.787379 0.000000 4.072223 3.242198 4.815946 3.694385 3.922935 4.391341 4.042476 2.779366 2.173698 4.913485 3.044392 2.572826 1.095123 3.436471 3.575020 2.180796 3.918449 3.444410 4.602293 2.756677 4.488941 3.551718 5.010303 5.379128 4.045163 4.748255 4.775058 4.280757 5.568464 5.684956 0.000000 2.422233 4.117273 3.739331 7.167315 7.423882 8.223084 6.737880 2.722479 2.168747 8.393488 5.296997 4.105837 3.431695 1.093829 3.337469 3.917653 2.184952 3.446741 5.211560 6.139329 7.461875 7.395106 8.500992 9.214336 8.177588 7.345113 7.041457 7.561892 8.684364 9.289760 4.331286 0.000000 5.803241 5.017751 6.692622 5.186005 5.885095 5.272789 6.352320 4.750434 3.440309 5.163486 5.480665 4.960852 2.175369 3.920181 5.492974 1.095949 3.438797 2.179772 6.180851 4.237820 5.940665 5.476306 6.880792 6.351909 4.796197 7.140267 6.981492 4.219463 5.938513 5.613350 2.509134 5.013519 0.000000 4.796247 5.618567 5.959698 8.057013 8.639165 8.744496 8.345924 4.721469 3.440327 8.562775 6.999964 5.912649 3.919160 2.174689 5.338569 3.438740 1.095862 2.179851 6.638478 6.949742 8.435949 8.502591 9.738425 9.833393 8.590452 9.089763 8.707042 7.547306 8.948450 9.266207 5.014262 2.515829 4.346707 0.000000 0.997746 3.704228 2.138477 6.591742 6.340481 7.984346 5.139083 2.003979 3.220890 8.577791 3.817015 2.836125 4.491612 3.543244 2.344449 5.666692 4.949139 5.859728 4.665199 5.864104 6.740680 6.484233 7.254494 8.741294 8.081503 5.444664 5.314392 8.067181 8.738378 9.605103 4.768812 3.028146 6.630944 5.515285 0.000000 6.081393 5.979703 7.143386 7.257041 8.025078 7.518002 8.195266 5.471063 3.930272 7.167264 7.073315 6.235949 3.444057 3.444625 6.172616 2.181681 2.182063 1.095959 7.048765 6.198885 7.807419 7.743001 9.076161 8.623992 7.199043 9.010224 8.684548 6.100938 7.741990 7.641556 4.350905 4.354731 2.513567 2.514221 6.921656 0.000000 5.690739 2.058668 3.814145 7.510521 6.820838 8.213727 6.464716 4.511293 4.759454 9.161830 5.486748 4.865407 4.806535 5.500345 3.295789 5.575908 6.184433 6.220544 1.098088 6.929540 8.373410 6.049608 7.657301 8.913569 7.570860 6.348773 7.440891 8.716054 9.913573 9.787494 4.637811 5.865203 5.976151 6.963166 5.617323 7.016186 0.000000 5.082816 2.131456 2.760898 7.574483 6.687447 8.540495 5.955948 4.173519 4.978521 9.600945 5.000890 4.432479 5.391472 5.764514 2.728999 6.458143 6.773140 7.082600 1.102696 7.079601 8.281428 6.106831 7.455101 9.153425 8.079424 5.655686 6.820703 9.244741 10.205450 10.356426 5.177806 5.861343 7.020184 7.532182 4.724328 8.018882 1.818119 0.000000 4.986198 2.131862 2.723378 8.310238 7.703543 9.225015 7.043188 4.185283 4.577472 10.069571 5.848321 4.968552 5.122607 4.966202 2.712247 5.930697 5.797213 6.236471 1.102378 7.613122 9.025821 7.125946 8.606403 9.989946 8.731811 6.970704 7.863970 9.529359 10.703990 10.809537 5.258462 5.007762 6.599630 6.388615 4.730239 7.082356 1.817317 1.801363 0.000000 0.4155022 0.2299027 0.1772514 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= 227 227 227 227 227 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 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 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 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= 11935 NPrTT= 60490 LenC2= 10511 LenP2D= 33151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.51D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -845.759041595184 -845.781517728279 -0.022476133096 -846.045008553997 -0.263490825718 -845.934926007161 0.110082546837 -846.164850936191 -0.229924929030 -846.179046057472 -0.014195121281 -846.179773222818 -0.000727165346 -846.180288144191 -0.000514921373 -846.180305426032 -0.000017281840 -846.180268075990 0.000037350042 -846.180267778441 0.000000297549 -846.180268409722 -0.000000631281 -846.180268443747 -0.000000034025 -846.180268476029 -0.000000032282 -846.180268479323 -0.000000003294 -846.180268479455 -0.000000000132 -846.180268479479 -0.000000000025 -846.180268479486 -0.000000000006 -846.180268479 18 8.428318183172e+02 -4.767115238190e+03 1.681184596300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.16793807e-01 -3.50451078e-01 9.11250149e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012162207 -0.001963483 -0.024545591 0.010557233 0.009510035 0.000257895 -0.042963274 -0.047523377 -0.018031959 -0.001208347 -0.000372745 0.003264132 0.003734173 -0.001916348 0.000723113 0.000328303 0.000093529 0.000396481 0.013764799 -0.016759833 -0.009112571 -0.013539232 -0.003764674 0.002662714 0.001357832 -0.003306819 0.003606964 0.003299542 0.003833335 0.003262173 0.027679507 -0.013969270 -0.006623811 -0.027390173 0.014362657 0.008973989 0.006499549 -0.003901892 0.005283247 -0.006477340 -0.004082239 -0.010525243 0.037254394 0.040605375 0.011665761 0.004335658 0.002611951 0.007012976 -0.003420457 0.005765620 -0.004664354 0.000087300 0.011353224 0.001816910 0.002934819 0.001090771 0.006374693 0.000022777 -0.000546339 0.001303012 0.001981600 -0.000876488 -0.001479990 -0.000869240 0.000557027 -0.000495235 0.001125981 0.000454656 -0.001243961 0.000702984 -0.001050740 -0.000940033 -0.001365622 -0.000454560 0.000366289 -0.000562387 0.003578310 0.000102111 -0.000382666 -0.000167489 0.004424911 -0.005911024 0.002668099 0.000506339 0.002557478 0.000439779 -0.006197045 0.004530037 0.002873208 0.004576905 0.001120988 0.000399730 -0.000290492 0.001052547 -0.000912754 0.001583896 0.002492995 0.001811335 0.004223330 -0.002045261 0.003144935 -0.003151381 0.000372456 -0.000081438 0.002939794 0.000238116 0.005243454 0.000901369 -0.002534965 -0.002326143 0.006216230 -0.001453199 -0.005458251 0.001687147 -0.005745675 -0.000962150 0.003169285 0.047523377 0.010312167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -846.194180627887 -846.194505888458 -0.000325260571 -846.194500994945 0.000004893513 -846.194507421479 -0.000006426534 -846.194506403648 0.000001017831 -846.194505962744 0.000000440905 -846.194506709365 -0.000000746622 -846.194506760652 -0.000000051286 -846.194506799923 -0.000000039272 -846.194506801179 -0.000000001255 -846.194506801503 -0.000000000325 -846.194506801483 0.000000000020 -846.194506801 12 8.418605551750e+02 -4.723811200746e+03 1.660059257734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826116 -18.781505 -18.762307 -10.044498 -10.003158 -9.962640 -9.923732 -9.917217 -9.913546 -9.904346 -9.904024 -9.903630 -9.902801 -9.902134 -9.900705 -9.899591 -9.889545 -9.887180 -9.878700 -1.031199 -0.956808 -0.931568 -0.777347 -0.740560 -0.726462 -0.698748 -0.675259 -0.671686 -0.664691 -0.633014 -0.608987 -0.551416 -0.544241 -0.541764 -0.522607 -0.515019 -0.487493 -0.478324 -0.460011 -0.437180 -0.432678 -0.423580 -0.410250 -0.405877 -0.398713 -0.395916 -0.386953 -0.381257 -0.373086 -0.368971 -0.359304 -0.359161 -0.347067 -0.322778 -0.322039 -0.320764 -0.309668 -0.299854 -0.298767 -0.293336 -0.286864 -0.282257 -0.276317 -0.275738 -0.262539 -0.245014 -0.227708 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13237 0.85935 0.94603 0.93612 1.23757 1.15662 1.03691 0.44300 0.36062 0.33896 1.13240 0.85926 0.95445 0.88386 1.20286 1.21505 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1.17465 0.81384 0.80446 0.28165 0.81973 0.79301 0.81568 0.10741 0.13161 0.06900 1.17441 0.81413 0.75466 0.52304 0.86978 0.90722 0.82890 0.14538 0.00791 0.20857 1.17441 0.81414 0.75474 0.52675 0.86893 0.91437 0.82147 0.14469 0.05956 0.14712 1.17443 0.81416 0.75572 0.53608 0.85526 0.92685 0.81860 0.06852 0.14702 0.14561 1.17437 0.81431 0.75296 0.68000 0.88137 0.90088 0.84575 0.14643 0.15449 0.15092 0.51306 0.26538 0.51306 0.29904 0.51315 0.28319 0.51381 0.28599 0.51404 0.29564 0.51404 0.29245 0.50803 0.25501 0.50660 0.25720 0.51036 0.27600 0.51078 0.27823 0.51146 0.27401 0.51363 0.24691 0.51174 0.21873 0.51635 0.25916 0.51612 0.25837 0.47386 0.16014 0.51609 0.25700 0.51248 0.24714 0.50951 0.24557 0.50925 0.24231 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.447545 -0.233584 -0.249430 -0.349865 -0.361994 -0.348621 -0.493360 -0.050312 0.415437 -0.694725 -0.023373 0.014635 -0.374127 -0.383232 0.188958 -0.234011 -0.226184 -0.242251 -0.501488 0.221555 0.187899 0.203659 0.200199 0.190319 0.193509 0.236956 0.236199 0.213633 0.210982 0.214527 0.239459 0.269535 0.224493 0.225504 0.365999 0.226906 0.240380 0.244914 0.248444 0.00000 4.76753790e-01 -4.17023609e-01 1.31745354e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2118 -1.0600 3.3486 3.7155 -104.7646 -104.2721 -111.6593 -5.1282 -5.8857 -2.4063 2.1340 2.6266 -4.7606 -5.1282 -5.8857 -2.4063 -34.6753 10.5386 17.2208 -17.0187 -5.9856 8.1114 -31.0874 -21.2646 12.4144 25.9986 -5241.9522 -2449.7479 -806.8887 -96.0823 -72.1652 -110.4971 2.3876 -55.7907 -28.4383 -1284.5099 -942.1304 -540.4087 -59.3819 -16.6754 62.6460 0 -846.1945068 9.957E-9 1.263E-5 1.5866128,1.9527815,-3.5393943,-3.812725,-4.3759092,-1.7889985 C01 [X(C16H20O3)] 0.4767538 -0.4170236 1.3174535 @ -0.000010315 -0.000004078 -0.000045396 0.000002964 -0.000001237 0.000045774 0.000004082 0.000001784 0.000013565 0.000003778 0.000003921 0.000003970 0.000001935 -0.000003261 -0.000000738 -0.000002808 -0.000011632 0.000005490 0.000000356 0.000012807 -0.000002448 -0.000007104 -0.000025015 0.000077131 -0.000006557 0.000006807 0.000007380 0.000004834 0.000008045 -0.000008514 -0.000000476 -0.000009420 0.000008067 0.000001552 -0.000000504 -0.000007459 0.000005602 -0.000008994 -0.000004789 0.000003057 -0.000002148 -0.000005717 0.000004400 0.000013331 -0.000075491 0.000003176 0.000006927 -0.000000207 -0.000003053 0.000001313 -0.000007456 0.000000975 -0.000003559 0.000001505 0.000007028 0.000008120 -0.000007260 -0.000001737 0.000003769 -0.000001057 -0.000002285 -0.000003634 0.000000038 -0.000000985 0.000000547 -0.000001342 0.000000529 -0.000003718 0.000002344 -0.000001589 0.000000307 -0.000000496 0.000001143 0.000001944 -0.000000241 -0.000002692 0.000001149 0.000002943 0.000005277 -0.000001613 0.000000144 -0.000000950 -0.000001470 0.000001633 -0.000001501 -0.000002711 0.000001037 -0.000000597 -0.000000050 -0.000000431 -0.000001728 0.000000481 -0.000001279 -0.000001618 -0.000000059 -0.000002037 -0.000000584 0.000001175 -0.000002349 0.000000032 0.000000051 -0.000000541 0.000000639 0.000005596 0.000004571 -0.000000456 0.000001753 -0.000003567 0.000000583 0.000001820 0.000000364 -0.000002542 0.000000105 0.000001279 -0.000002365 0.000001355 0.000001579 240.16939999999988 AuxInfo=1/0/N:10,19,6,4,5,7,18,16,17,11,13,14,12,9,15,8,3,1,2/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,10.2,11.3,12.3,13.2,14.3,15.3,17.1/rA:39OOO1CCCCCC3CC2C2C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1;s8;s6;s7;s8s11;s9;s9;s2s3s8;s13;s14;s16s17;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s13;s14;s16;s17;s1;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000271979 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:10,19,6,4,5,7,18,16,17,11,13,14,12,9,15,8,3,1,2/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,10.2,11.3,12.3,13.2,14.3,15.3,17.1/rA:39OOO1CCCCCC3CC2C2C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1;s8;s6;s7;s8s11;s9;s9;s2s3s8;s13;s14;s16s17;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s13;s14;s16;s17;s1;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14576.inp" -scrdir="/scratch/" chk=000271979-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 000271979 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000068 0.000019 0.064061 0.021889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.009126e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1375.6968803298 230 536 230 70 70 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 0 240.16939999999988 AuxInfo=1/0/N:10,19,6,4,5,7,18,16,17,11,13,14,12,9,15,8,3,1,2/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,10.2,11.3,12.3,13.2,14.3,15.3,17.1/rA:39OOO1CCCCCC3CC2C2C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1;s8;s6;s7;s8s11;s9;s9;s2s3s8;s13;s14;s16s17;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s13;s14;s16;s17;s1;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.664756 0.000000 2.695600 2.327017 0.000000 5.977282 6.191812 7.239673 0.000000 5.929892 5.676396 6.694095 1.543892 0.000000 7.320527 7.143329 8.485898 1.545668 2.574464 0.000000 4.883588 5.094158 5.622724 2.593933 1.556979 3.973062 0.000000 1.468771 2.454385 2.481196 5.160895 5.021406 6.391882 4.186229 0.000000 2.432315 2.910050 3.592980 5.247025 5.465380 6.226758 5.018611 1.541545 0.000000 7.793337 7.983266 9.283945 2.573171 3.953144 1.543945 5.167061 6.990264 6.559016 0.000000 3.501284 3.855066 4.316242 3.120971 2.535249 4.537916 1.473628 2.712742 3.626688 5.523317 0.000000 2.431908 2.987744 3.340378 3.940677 3.616872 5.276989 2.707494 1.479366 2.525414 6.073617 1.233913 0.000000 3.706079 3.290602 4.650560 4.535324 4.904798 5.242311 4.871148 2.577108 1.413871 5.530637 3.699411 2.923415 0.000000 2.781795 3.795528 4.049173 6.480328 6.825565 7.409287 6.343328 2.547630 1.415062 7.542157 4.936622 3.792016 2.446239 0.000000 2.435129 1.372130 1.254944 6.222722 5.775406 7.385770 4.896029 1.570287 2.560459 8.154813 3.516858 2.453657 3.456320 3.315815 0.000000 4.832103 4.367777 5.811068 5.297457 5.909796 5.685357 6.104935 3.872100 2.449355 5.661660 5.039154 4.322152 1.412385 2.824243 4.661198 0.000000 4.165618 4.759986 5.342670 7.032698 7.578217 7.726842 7.331963 3.852199 2.449483 7.636333 6.005191 4.950196 2.823334 1.412321 4.558306 2.444177 0.000000 5.021542 5.003276 6.106144 6.523928 7.188520 6.962594 7.235913 4.375158 2.834315 6.778738 6.053630 5.168940 2.450648 2.451176 5.117890 1.414107 1.414181 0.000000 4.855259 1.486888 2.753857 7.439696 6.742407 8.325462 6.150662 3.831911 4.325541 9.262203 5.056884 4.322183 4.679104 5.016381 2.425242 5.609269 5.894140 6.158559 0.000000 5.158464 5.482724 6.549340 1.108516 2.179590 2.180893 2.817176 4.315394 4.222422 2.800835 2.775719 3.282370 3.494213 5.413774 5.478087 4.251040 5.928399 5.439337 6.822701 0.000000 6.129493 6.907667 7.668436 1.110093 2.180176 2.181145 2.829702 5.556811 5.732052 2.802208 3.478098 4.335083 5.198720 6.874113 6.745389 5.965666 7.468854 7.073142 8.197724 1.774360 0.000000 6.094415 5.160453 6.500048 2.181531 1.107950 2.798557 2.185959 4.976050 5.324377 4.240203 2.785471 3.681286 4.622387 6.721939 5.512053 5.583974 7.414412 6.931049 6.115897 2.545550 3.096470 0.000000 6.904968 6.641898 7.601738 2.181583 1.108710 2.820819 2.172774 6.059867 6.567777 4.255398 3.459151 4.619288 6.005354 7.925576 6.751866 6.973332 8.680174 8.266686 7.609393 3.095652 2.525331 1.779822 0.000000 8.142940 7.931165 9.226340 2.181072 2.802471 1.109560 4.262471 7.243449 7.216536 2.182300 5.120808 6.016482 6.280589 8.437404 8.176793 6.776671 8.810646 8.066246 9.039327 3.095838 2.537241 3.115235 2.593048 0.000000 7.436516 6.723767 8.316371 2.178193 2.799475 1.109526 4.251296 6.338276 6.084291 2.181955 4.669138 5.305262 4.960387 7.294478 7.164160 5.327998 7.547122 6.678311 7.811046 2.534509 3.094539 2.565729 3.149341 1.775024 0.000000 5.377672 5.201791 5.647966 3.536414 2.191444 4.761344 1.108306 4.674176 5.680710 6.081446 2.114854 3.248752 5.604735 7.016626 5.066663 6.888166 8.077461 8.027668 6.034260 3.845998 3.807544 2.536107 2.452926 4.896272 4.923437 0.000000 5.055952 5.933346 6.151132 2.823886 2.187056 4.266717 1.108972 4.653869 5.515874 5.291978 2.111429 3.241439 5.489300 6.737658 5.532734 6.690496 7.746078 7.731670 7.038165 3.139466 2.605976 3.097516 2.518178 4.462491 4.791006 1.776480 0.000000 7.218827 7.475423 8.789282 2.835077 4.273138 2.197555 5.318115 6.424870 5.800799 1.106414 5.372604 5.704507 4.739755 6.673563 7.633794 4.713085 6.652223 5.756165 8.801594 2.609519 3.158253 4.466142 4.815957 3.108350 2.549554 6.300574 5.502926 0.000000 7.955318 8.587397 9.664899 2.841916 4.278558 2.197911 5.332193 7.329883 6.990490 1.106314 5.777246 6.380656 6.118751 7.918552 8.601421 6.315593 8.069167 7.332431 9.917142 3.165682 2.617965 4.806844 4.472530 2.547038 3.108213 6.283662 5.223871 1.784559 0.000000 8.814938 8.766207 10.211412 3.537421 4.772574 2.204340 6.106457 7.948829 7.432590 1.105563 6.511028 7.059304 6.301359 8.386486 9.049910 6.269479 8.360126 7.377351 9.987367 3.816508 3.820415 4.924715 4.949344 2.531783 2.528527 6.951059 6.282770 1.788205 1.787379 0.000000 4.072223 3.242199 4.815946 3.694385 3.922936 4.391340 4.042476 2.779366 2.173697 4.913485 3.044393 2.572826 1.095124 3.436471 3.575020 2.180796 3.918448 3.444409 4.602293 2.756678 4.488940 3.551718 5.010302 5.379128 4.045163 4.748255 4.775058 4.280756 5.568463 5.684956 0.000000 2.422234 4.117273 3.739330 7.167315 7.423882 8.223084 6.737880 2.722479 2.168747 8.393488 5.296997 4.105838 3.431695 1.093829 3.337469 3.917652 2.184951 3.446740 5.211559 6.139329 7.461875 7.395106 8.500992 9.214336 8.177589 7.345112 7.041457 7.561892 8.684364 9.289761 4.331286 0.000000 5.803241 5.017751 6.692622 5.186005 5.885095 5.272789 6.352319 4.750434 3.440308 5.163486 5.480665 4.960852 2.175368 3.920181 5.492974 1.095949 3.438796 2.179772 6.180850 4.237820 5.940665 5.476306 6.880792 6.351910 4.796197 7.140267 6.981491 4.219464 5.938513 5.613351 2.509134 5.013518 0.000000 4.796248 5.618567 5.959698 8.057014 8.639165 8.744496 8.345925 4.721469 3.440328 8.562776 6.999964 5.912649 3.919160 2.174690 5.338570 3.438740 1.095863 2.179851 6.638478 6.949742 8.435949 8.502591 9.738426 9.833394 8.590452 9.089763 8.707042 7.547306 8.948450 9.266207 5.014262 2.515829 4.346707 0.000000 0.997746 3.704228 2.138477 6.591743 6.340481 7.984346 5.139084 2.003979 3.220890 8.577792 3.817015 2.836126 4.491612 3.543244 2.344450 5.666692 4.949139 5.859728 4.665199 5.864104 6.740680 6.484233 7.254494 8.741294 8.081504 5.444663 5.314392 8.067181 8.738378 9.605104 4.768812 3.028146 6.630944 5.515286 0.000000 6.081394 5.979704 7.143386 7.257041 8.025078 7.518002 8.195266 5.471063 3.930272 7.167265 7.073315 6.235950 3.444057 3.444625 6.172616 2.181681 2.182064 1.095959 7.048765 6.198885 7.807419 7.743001 9.076161 8.623992 7.199043 9.010223 8.684548 6.100938 7.741990 7.641556 4.350905 4.354731 2.513567 2.514221 6.921656 0.000000 5.690740 2.058667 3.814146 7.510521 6.820838 8.213727 6.464716 4.511293 4.759454 9.161830 5.486748 4.865407 4.806535 5.500345 3.295789 5.575907 6.184432 6.220543 1.098089 6.929540 8.373410 6.049607 7.657301 8.913569 7.570860 6.348772 7.440891 8.716054 9.913573 9.787494 4.637811 5.865203 5.976150 6.963166 5.617323 7.016186 0.000000 5.082817 2.131456 2.760899 7.574484 6.687447 8.540495 5.955948 4.173520 4.978521 9.600945 5.000890 4.432480 5.391473 5.764514 2.729000 6.458143 6.773140 7.082600 1.102696 7.079601 8.281428 6.106831 7.455101 9.153425 8.079424 5.655685 6.820703 9.244742 10.205450 10.356426 5.177807 5.861343 7.020184 7.532183 4.724329 8.018882 1.818120 0.000000 4.986199 2.131862 2.723378 8.310238 7.703543 9.225016 7.043189 4.185283 4.577472 10.069572 5.848321 4.968553 5.122607 4.966201 2.712247 5.930697 5.797213 6.236471 1.102378 7.613123 9.025821 7.125946 8.606404 9.989947 8.731812 6.970704 7.863970 9.529360 10.703990 10.809538 5.258463 5.007762 6.599631 6.388616 4.730239 7.082356 1.817317 1.801363 0.000000 C16H20O3 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 0 240.16939999999988 AuxInfo=1/0/N:10,19,6,4,5,7,18,16,17,11,13,14,12,9,15,8,3,1,2/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,10.2,11.3,12.3,13.2,14.3,15.3,17.1/rA:39OOO1CCCCCC3CC2C2C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1;s8;s6;s7;s8s11;s9;s9;s2s3s8;s13;s14;s16s17;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s13;s14;s16;s17;s1;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4155022 0.2299027 0.1772514 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= 11935 NPrTT= 60490 LenC2= 10511 LenP2D= 33151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.51D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -845.788805408340 -845.763704643404 0.025100764936 -846.031326936964 -0.267622293560 -845.921860882382 0.109466054582 -846.166795881341 -0.244934998959 -846.192651974820 -0.025856093479 -846.193612271122 -0.000960296302 -846.194515784444 -0.000903513323 -846.194554938672 -0.000039154228 -846.194557483243 -0.000002544571 -846.194504502654 0.000052980589 -846.194504711903 -0.000000209249 -846.194504676856 0.000000035047 -846.194504820890 -0.000000144033 -846.194504838078 -0.000000017189 -846.194504839367 -0.000000001289 -846.194504839428 -0.000000000060 -846.194504839462 -0.000000000035 -846.194504839 18 8.418605910361e+02 -4.723811283570e+03 1.660059307364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037415. 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= 26565 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= 1.12D-14 1.00D-09 XBig12= 2.86D+02 7.81D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.48D+02 2.89D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 6.83D-01 6.64D-02. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.83D-04 1.16D-03. 67 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 4.87D-08 1.42D-05. 6 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 2.73D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.12D-15 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 543 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.070 -10.252 196.346 17.528 7.343 141.756 340.938 -29.626 328.295 64.331 25.622 255.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3043.700S 2018-03-15T06:11:30.000+01:00 -18.82611 -18.78151 -18.76230 -10.04450 -10.00316 -9.96264 -9.92373 -9.91721 -9.91355 -9.90435 -9.90402 -9.90363 -9.90280 -9.90213 -9.90071 -9.89959 -9.88954 -9.88718 -9.87870 -1.03120 -0.95681 -0.93157 -0.77735 -0.74056 -0.72646 -0.69875 -0.67526 -0.67169 -0.66469 -0.63301 -0.60899 -0.55142 -0.54424 -0.54176 -0.52261 -0.51502 -0.48749 -0.47832 -0.46001 -0.43718 -0.43268 -0.42358 -0.41025 -0.40588 -0.39871 -0.39592 -0.38695 -0.38126 -0.37309 -0.36897 -0.35930 -0.35916 -0.34707 -0.32278 -0.32204 -0.32076 -0.30967 -0.29985 -0.29877 -0.29333 -0.28686 -0.28226 -0.27632 -0.27574 -0.26254 -0.24501 -0.22771 -0.22133 -0.22107 -0.21583 -0.06495 -0.03961 -0.03156 -0.00609 0.02062 0.02927 0.06825 0.07914 0.08276 0.09463 0.09936 0.10267 0.10987 0.12063 0.13304 0.13610 0.13803 0.14170 0.14673 0.14830 0.14910 0.15521 0.16017 0.16635 0.17187 0.17316 0.17805 0.18260 0.18687 0.19305 0.20312 0.20558 0.21133 0.21567 0.21931 0.22656 0.22880 0.23226 0.23554 0.24373 0.24856 0.26710 0.26997 0.27138 0.27662 0.28105 0.28647 0.29036 0.29331 0.29523 0.30905 0.31523 0.32322 0.33113 0.34418 0.34530 0.34848 0.35566 0.36328 0.37258 0.37942 0.39474 0.39861 0.40312 0.40869 0.41338 0.41650 0.42559 0.43067 0.43797 0.44249 0.46064 0.46985 0.47657 0.48360 0.48798 0.49999 0.50276 0.50976 0.53703 0.54733 0.56204 0.57495 0.59932 0.61534 0.62961 0.63370 0.65047 0.65918 0.67035 0.67295 0.69348 0.72132 0.73013 0.74651 0.77593 0.80512 0.81933 0.83881 0.85182 0.86240 0.87548 0.88443 0.89847 0.90817 0.92170 0.93123 0.94831 0.96262 0.96809 0.98737 1.00489 1.01554 1.02145 1.03020 1.04623 1.05549 1.05991 1.07654 1.08616 1.09723 1.10084 1.11673 1.12460 1.12799 1.14137 1.15462 1.18236 1.19917 1.23471 1.24173 1.27003 1.28261 1.33519 1.36269 1.40561 1.43574 1.51233 1.64719 1.71936 1.81101 22.30354 22.41648 22.46828 22.49412 22.51849 22.56191 22.56662 22.59533 22.63443 22.64955 22.66079 22.67277 22.69439 22.70261 22.78564 22.88311 41.49177 41.52088 41.57571 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.447548 -0.233591 -0.249418 -0.349867 -0.361961 -0.348624 -0.493417 -0.050219 0.415378 -0.694696 -0.023271 0.014494 -0.374099 -0.383212 0.188931 -0.234004 -0.226170 -0.242244 -0.501462 0.221561 0.187893 0.203649 0.200192 0.190318 0.193508 0.236964 0.236210 0.213625 0.210973 0.214522 0.239451 0.269529 0.224493 0.225500 0.365995 0.226899 0.240373 0.244908 0.248437 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.081554 -0.233591 -0.249418 0.059587 0.041880 0.035202 -0.020243 -0.050219 0.415378 -0.055576 -0.023271 0.014494 -0.134649 -0.113682 0.188931 -0.009511 -0.000670 -0.015345 0.232255 0.00000 4.65095148e-01 -4.25868694e-01 1.31886546e+00 2.00070300e+02 -1.02516183e+01 1.96345506e+02 1.75277542e+01 7.34279859e+00 1.41756385e+02 -0.0006 -0.0003 0.0002 4.0477 4.7721 6.7710 14.4524 20.9203 35.3234 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 12.4173 20.7864 35.2829 43.8302 52.6243 59.7455 68.3900 81.1315 102.1098 119.1014 146.9247 170.0533 174.0855 189.0975 227.4901 233.7892 250.6271 282.4411 288.6132 311.4126 348.3950 366.7459 387.7934 401.7421 407.3714 419.2530 425.9707 498.5455 544.9258 587.2583 615.9674 630.0380 692.9941 701.6218 724.8641 733.6153 771.7097 781.2134 833.8665 853.1381 855.4818 876.2442 910.3714 920.9152 928.4574 944.9581 979.5608 984.1732 990.9755 992.4716 998.1018 1027.0582 1045.3636 1076.8643 1085.7556 1106.8471 1107.9591 1112.6391 1142.4470 1150.5450 1171.1165 1175.8950 1184.6152 1199.6813 1215.7151 1217.6516 1269.9291 1282.2333 1291.0592 1312.8789 1317.8443 1337.1341 1338.2899 1361.5647 1383.8330 1391.2674 1420.9977 1435.9248 1452.6363 1454.5518 1460.9015 1463.3187 1469.4734 1477.1536 1477.9680 1479.7560 1489.9816 1595.4721 1608.0624 1617.1814 2270.1318 2959.4114 2965.7688 2969.3154 2973.0995 2978.0034 2999.5167 3009.3092 3016.6330 3023.3826 3046.9660 3069.9968 3071.7458 3114.4998 3123.4939 3134.8379 3148.9749 3158.9602 3160.2128 3172.3536 3463.5150 4.0859 4.3874 3.7490 4.8868 4.1226 4.2334 3.0860 1.8509 1.1127 2.6092 3.7439 3.0155 2.8394 3.2468 2.4672 1.5043 4.3322 3.9157 2.4908 3.7826 6.5719 3.0641 2.9615 2.8620 3.7226 2.1328 8.2966 4.0083 3.7232 7.3003 6.3819 5.6187 7.6252 1.9779 2.2537 1.2559 2.1874 1.3741 1.8221 2.4665 1.2948 4.9257 1.7955 3.4821 1.5338 1.7728 1.4458 2.4196 5.2676 3.1710 1.7514 2.2029 2.8206 2.0146 1.7105 1.9767 1.6688 1.2635 2.5657 1.4745 1.0647 5.5475 1.1458 1.4132 2.9848 1.5357 1.2624 1.2305 1.0687 1.3278 1.3881 1.4114 1.4204 1.6005 9.7860 1.2175 1.1933 2.2250 1.0876 1.0500 1.0509 1.0748 1.0683 1.0449 2.2494 1.0700 1.0869 6.4844 6.7516 8.1559 11.8570 1.0593 1.0597 1.0593 1.0362 1.0614 1.0974 1.0293 1.0996 1.1014 1.1043 1.1006 1.0994 1.1051 1.0847 1.0888 1.0934 1.1051 1.0973 1.0975 1.0649 0.0004 0.0011 0.0027 0.0055 0.0067 0.0089 0.0085 0.0072 0.0068 0.0218 0.0476 0.0514 0.0507 0.0684 0.0752 0.0484 0.1603 0.1840 0.1222 0.2161 0.4700 0.2428 0.2624 0.2722 0.3640 0.2209 0.8870 0.5870 0.6514 1.4834 1.4266 1.3141 2.1576 0.5737 0.6977 0.3982 0.7675 0.4941 0.7465 1.0577 0.5583 2.2283 0.8767 1.7399 0.7790 0.9327 0.8174 1.3808 3.0478 1.8402 1.0280 1.3691 1.8161 1.3765 1.1880 1.4268 1.2070 0.9216 1.9730 1.1500 0.8603 4.5194 0.9474 1.1983 2.5992 1.3415 1.1995 1.1920 1.0496 1.3484 1.4204 1.4868 1.4988 1.7482 11.0413 1.3885 1.4196 2.7030 1.3522 1.3089 1.3215 1.3560 1.3592 1.3433 2.8950 1.3804 1.4216 9.7252 10.2864 12.5673 36.0020 5.4661 5.4919 5.5025 5.3965 5.5460 5.8171 5.4919 5.8958 5.9317 6.0405 6.1118 6.1121 6.3158 6.2351 6.3042 6.3878 6.4976 6.4567 6.5075 7.5262 0.3578 0.0540 0.0114 0.8944 0.8956 1.1595 1.3184 0.4953 0.0951 0.4136 2.7719 0.2227 0.2228 4.7253 6.0328 2.4292 4.2062 12.2113 80.1640 10.3560 5.4748 11.5341 3.7830 18.2154 19.3526 20.8740 1.2593 6.4066 5.4012 13.6976 0.0836 14.3223 19.9764 36.2577 73.9994 4.6967 23.1643 3.5785 2.8486 6.4588 0.7639 4.1079 11.4880 25.5238 9.8290 13.2987 0.7861 10.7927 10.8005 46.7259 21.7060 11.0531 6.1557 2.8224 1.1781 8.0004 1.3762 0.1417 58.9568 6.2881 2.4373 245.4102 8.4280 2.5179 26.8709 11.6991 0.3260 0.4897 0.4401 0.2356 11.5046 46.5457 21.6674 7.2795 0.2858 11.3396 19.2220 17.7036 9.7293 14.4953 9.7386 3.3500 0.1691 12.3969 17.7436 2.5278 16.8605 0.1673 61.8598 127.2900 36.1103 4.0806 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