Gaussian 09 GINC-KIMIK2030 CBGUSER 000187516 EM64L-G09RevD.01 12-Oct-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 280.19019999999983 0 1 AuxInfo=1/0/N:22,21,20,19,14,13,16,15,18,17,12,10,11,9,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s6;s8s9;s9;s11;s10;s12s13;s11;s12;s15;s16s17;s17;s18;s19;s20s21;s5;s6;s7;s8;s13;s14;s15;s16;s1;s2;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25534.inp" -scrdir="/scratch/" chk=000187516.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 000187516 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 5 31 6 32 7 33 8 34 6 7 23 9 24 8 25 10 26 10 11 13 12 15 14 16 14 27 28 17 29 18 30 18 19 20 21 35 22 36 22 37 38 1.4266 0.9955 1.4449 0.9776 1.4348 0.9884 1.4255 1.0007 1.5522 1.5509 1.1138 1.5084 1.1161 1.5519 1.1142 1.5126 1.1185 1.3719 1.4486 1.437 1.4343 1.4035 1.4445 1.4033 1.3616 1.0905 1.0903 1.4015 1.0918 1.4013 1.0902 1.433 1.4458 1.4456 1.3622 1.089 1.3622 1.0892 1.4391 1.0892 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 8 1 1 1 6 6 7 2 2 2 5 5 9 3 3 3 5 5 8 4 4 4 7 7 10 6 6 10 8 8 9 9 9 12 11 11 14 10 10 14 12 12 13 11 11 17 12 12 18 15 15 18 16 16 17 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 31 32 33 34 6 7 23 7 23 23 5 9 24 9 24 24 5 8 25 8 25 25 7 10 26 10 26 26 10 11 11 9 13 13 12 15 15 14 16 16 14 27 27 13 28 28 17 29 29 18 30 30 18 19 19 17 20 20 21 35 35 22 36 36 22 37 37 21 38 38 109.7771 110.8402 109.8802 110.3709 108.6043 108.9464 102.9981 114.4782 110.1264 111.026 108.2115 105.0666 109.0393 112.5757 109.3759 112.3646 108.3545 104.0269 108.9976 115.4504 110.7196 108.9473 107.9257 110.7767 103.394 112.738 108.9909 112.5169 118.7794 120.5454 120.6751 120.3847 118.8504 120.7609 118.1868 122.8382 118.9749 119.2269 119.7978 120.9751 120.2167 118.42 121.362 120.9331 118.0027 121.064 121.3028 119.5315 119.1655 121.0019 119.4642 119.5338 119.5654 121.7088 118.7258 119.3571 121.8355 118.8074 120.6749 118.0347 121.2904 120.6644 118.0037 121.3319 120.5836 121.3146 118.1018 120.5439 121.3338 118.1223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 31 31 31 32 32 32 33 33 33 34 34 34 1 1 1 7 7 7 23 23 23 1 1 1 6 6 6 23 23 23 2 2 5 5 24 24 3 3 3 5 5 5 25 25 25 4 4 7 7 26 26 6 6 11 11 6 6 10 10 8 8 9 9 9 9 15 15 9 9 12 12 11 11 16 16 11 11 14 14 10 10 27 27 11 11 29 29 12 12 30 30 15 15 19 19 15 15 18 18 16 16 17 17 17 17 35 35 18 18 36 36 19 19 37 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 6 6 6 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 7 23 5 9 24 5 8 25 7 10 26 2 9 24 2 9 24 2 9 24 3 8 25 3 8 25 3 8 25 10 11 10 11 10 11 4 10 26 4 10 26 4 10 26 9 13 9 13 9 13 8 13 8 13 12 15 12 15 14 27 14 27 14 16 14 16 17 29 17 29 13 28 13 28 18 30 18 30 12 28 12 28 18 19 18 19 17 20 17 20 16 20 16 20 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 71.1298 -54.1655 -172.1063 -75.4105 164.1185 43.4716 -55.3595 -178.6967 65.2015 -74.6933 49.1707 169.927 164.295 -80.0377 45.6264 -73.7218 41.9455 167.6096 52.2017 167.8691 -66.4669 0.9659 117.1151 -118.5188 -120.8304 -4.6812 119.6849 113.7162 -130.1346 -5.7685 76.5376 -103.3166 -41.0065 139.1394 -165.0335 15.1123 -153.2178 84.1114 -41.5757 88.2044 -34.4664 -160.1535 -37.0806 -159.7514 74.5615 -81.7928 97.4934 39.267 -141.4468 163.0257 -17.6881 -0.5685 -179.841 179.2854 0.013 -179.9875 -0.0804 0.1611 -179.9318 -179.3801 0.2052 -0.0966 179.4886 -0.2519 179.8607 179.8373 -0.0501 -179.8791 0.2936 0.0273 -179.8 0.176 -179.6635 -179.9379 0.2226 0.0346 179.969 -179.8508 0.0836 0.0001 179.8347 -179.5727 0.2619 0.011 -179.9878 179.839 -0.1598 0.0041 179.9875 -179.9303 0.0531 -0.0271 179.989 179.9717 -0.0122 -179.9913 0.0337 0.0099 -179.9652 -179.9763 -0.0069 0.0072 179.9765 -0.0022 -179.9875 179.972 -0.0133 0.0005 179.9839 -179.9678 0.0156 -0.0031 -179.987 179.9826 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11893 LenP2D= 38598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.29D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00395 0.00628 0.00961 0.01183 0.01219 0.01486 0.01629 0.01638 0.01664 0.01719 0.01728 0.01806 0.01841 0.01881 0.01921 0.01969 0.02008 0.02027 0.02046 0.02053 0.02060 0.02071 0.02078 0.02181 0.02212 0.02328 0.03409 0.04402 0.04933 0.05338 0.05453 0.06443 0.06579 0.06889 0.07391 0.07579 0.08029 0.08417 0.12259 0.14152 0.15114 0.15797 0.15987 0.15993 0.16000 0.16000 0.16000 0.16001 0.16019 0.16281 0.16738 0.17497 0.20688 0.20734 0.21762 0.22001 0.22440 0.22552 0.22972 0.23496 0.23969 0.24394 0.24594 0.24908 0.25056 0.25714 0.26378 0.27768 0.29216 0.30149 0.31765 0.32040 0.32152 0.32170 0.34467 0.34617 0.34759 0.34774 0.34788 0.34907 0.34914 0.34925 0.34982 0.35273 0.36247 0.37102 0.37164 0.37467 0.38310 0.38677 0.39547 0.40128 0.40987 0.41384 0.42580 0.43931 0.44485 0.45228 0.46270 0.47350 0.47980 0.49216 0.50048 0.50250 0.51012 0.51561 0.52223 RFO step: Lambda=-4.21059443D-07. 1 2 0.00046419 0.00000054 0.00000066 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.75438 1.89071 2.85330 1.87397 2.80179 1.86437 2.78613 1.90553 2.95011 2.96536 2.09308 2.85870 2.08385 2.92717 2.09141 2.87138 2.08816 2.64809 2.73795 2.70938 2.76557 2.67951 2.72068 2.67616 2.62275 2.07102 2.07169 2.67776 2.06942 2.67341 2.07388 2.75698 2.72401 2.72354 2.62916 2.07220 2.62888 2.07227 2.72021 2.07014 2.07022 1.84745 1.90471 1.92612 1.87214 1.89982 1.93877 1.86416 1.98913 1.87410 1.89267 1.91350 1.84193 1.89903 1.99676 1.84622 1.96537 1.83835 1.92473 1.92462 1.95676 1.92083 1.89829 1.90869 1.97959 1.81647 1.92045 1.90918 1.92627 2.03869 2.14116 2.10231 2.07153 2.10644 2.10517 2.06524 2.15634 2.06160 2.08037 2.09040 2.11240 2.10446 2.07448 2.10424 2.10866 2.07024 2.10428 2.13157 2.09548 2.05614 2.12616 2.07516 2.08186 2.08502 2.12785 2.07031 2.07154 2.13610 2.07554 2.11022 2.07211 2.10086 2.10847 2.07232 2.10240 2.10159 2.09821 2.08338 2.10024 2.09913 2.08382 1.89982 -0.30414 -2.36494 -1.21804 2.90657 0.79341 -2.77411 1.39445 -0.70230 -1.31989 0.83079 2.92478 2.59884 -1.61955 0.55398 -1.50974 0.55505 2.72858 0.58684 2.65163 -1.45802 0.33399 2.42757 -1.74035 -1.81962 0.27396 2.38922 2.37744 -1.81216 0.30311 1.35346 -1.73962 -0.75152 2.43859 -2.86033 0.32978 -2.99235 1.10549 -1.01338 1.24838 -0.93696 -3.05583 -0.87981 -3.06515 1.09917 -1.33671 1.81479 0.80750 -2.32419 2.91613 -0.21556 0.04749 -3.10400 -3.14147 -0.00978 3.11074 -0.02829 0.01937 -3.11965 3.12890 -0.01606 -0.00260 3.13563 -0.01705 3.13081 3.12212 -0.01321 -3.13274 0.01125 0.01141 -3.12778 0.00526 -3.13541 3.14050 -0.00016 0.00613 -3.13806 -3.12908 0.00991 0.00477 -3.13777 -3.13341 0.00724 -0.00240 3.13957 3.13685 -0.00437 0.00306 3.14138 -3.13592 0.00240 -0.00505 3.13970 3.13618 -0.00226 -3.14000 -0.00028 0.00196 -3.14151 -3.13717 0.00372 0.00114 -3.14115 -0.00050 3.14061 -3.14019 0.00093 0.00033 3.14153 -3.14055 0.00065 -0.00067 3.14130 3.14139 0.00018 -0.00001 0.00001 -0.00004 0.00005 -0.00007 -0.00005 -0.00012 -0.00008 0.00003 -0.00002 -0.00001 0.00003 0.00003 0.00014 0.00001 0.00007 -0.00004 0.00002 0.00001 0.00008 -0.00002 0.00002 0.00006 0.00005 0.00000 0.00001 0.00001 0.00003 0.00001 0.00005 0.00001 -0.00001 0.00004 0.00005 0.00000 0.00002 0.00000 0.00002 0.00009 0.00001 0.00001 -0.00013 -0.00001 0.00002 0.00004 0.00007 -0.00010 0.00000 0.00002 -0.00002 0.00004 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00006 -0.00003 -0.00001 -0.00003 -0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00003 0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 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-0.00010 -0.00087 -0.00075 -0.00066 -0.00083 -0.00070 -0.00061 -0.00071 -0.00059 -0.00050 0.00011 0.00021 0.00030 0.00040 0.00000 0.00010 -0.00026 -0.00037 0.00009 -0.00001 0.00046 0.00029 0.00007 -0.00009 -0.00013 -0.00026 -0.00002 -0.00016 -0.00011 -0.00025 0.00005 -0.00009 0.00029 0.00023 0.00012 0.00006 0.00007 -0.00003 0.00022 0.00011 0.00000 0.00008 -0.00014 -0.00006 -0.00001 0.00010 0.00013 0.00024 -0.00007 -0.00013 -0.00001 -0.00007 0.00005 0.00007 -0.00003 -0.00001 -0.00002 -0.00003 0.00004 0.00002 0.00008 0.00002 0.00002 -0.00004 -0.00007 -0.00005 -0.00005 -0.00004 -0.00004 -0.00002 0.00002 0.00005 0.00003 0.00001 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00019 -0.00022 0.00003 -0.00032 -0.00012 -0.00041 -0.00024 0.00008 0.00009 -0.00007 0.00010 0.00011 0.00051 0.00002 0.00023 -0.00011 -0.00002 0.00007 0.00025 -0.00014 0.00003 0.00019 0.00009 -0.00005 0.00003 0.00003 0.00007 0.00002 0.00011 0.00001 -0.00010 0.00012 0.00015 -0.00005 0.00004 -0.00005 0.00004 0.00024 0.00003 0.00003 -0.00071 0.00008 0.00019 0.00020 0.00037 -0.00054 -0.00024 -0.00007 0.00003 0.00045 -0.00011 0.00001 0.00012 0.00009 -0.00003 -0.00008 0.00034 -0.00037 0.00044 -0.00013 0.00007 -0.00032 0.00046 0.00002 0.00013 -0.00041 -0.00035 0.00017 0.00010 -0.00005 -0.00004 -0.00009 0.00000 0.00009 -0.00002 -0.00014 0.00017 0.00012 -0.00002 -0.00010 -0.00010 -0.00018 0.00028 -0.00005 -0.00020 0.00025 -0.00016 0.00000 0.00015 -0.00012 0.00009 0.00003 0.00003 -0.00008 0.00005 0.00009 -0.00013 0.00003 -0.00005 -0.00018 0.00023 -0.00005 -0.00019 0.00024 0.00001 0.00023 -0.00025 0.00000 0.00025 -0.00025 -0.00094 -0.00073 -0.00084 -0.00070 -0.00075 -0.00073 0.00260 0.00276 0.00311 -0.00089 -0.00106 -0.00076 -0.00021 -0.00021 -0.00028 -0.00068 -0.00069 -0.00076 -0.00014 -0.00014 -0.00021 0.00134 0.00103 0.00059 0.00132 0.00102 0.00057 0.00102 0.00071 0.00027 0.00015 -0.00003 0.00022 0.00004 0.00026 0.00008 -0.00076 -0.00083 -0.00055 -0.00087 -0.00093 -0.00066 -0.00065 -0.00072 -0.00044 0.00022 0.00024 0.00052 0.00055 -0.00007 -0.00004 -0.00028 -0.00031 -0.00011 -0.00013 0.00033 0.00040 0.00014 0.00021 0.00001 -0.00013 0.00003 -0.00011 -0.00004 -0.00010 -0.00011 -0.00017 0.00009 0.00012 0.00016 0.00019 -0.00006 -0.00015 0.00000 -0.00009 0.00006 0.00010 0.00000 0.00004 0.00006 0.00016 0.00021 0.00030 -0.00005 -0.00007 -0.00007 -0.00009 0.00006 0.00003 0.00002 -0.00002 -0.00007 -0.00003 -0.00004 -0.00001 0.00007 0.00001 0.00004 -0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00004 0.00000 0.00002 0.00007 0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00003 2.75439 1.89090 2.85308 1.87399 2.80148 1.86426 2.78572 1.90529 2.95019 2.96544 2.09300 2.85880 2.08396 2.92768 2.09143 2.87160 2.08804 2.64807 2.73801 2.70963 2.76543 2.67955 2.72087 2.67625 2.62270 2.07105 2.07172 2.67783 2.06944 2.67352 2.07389 2.75688 2.72414 2.72369 2.62910 2.07224 2.62884 2.07231 2.72045 2.07017 2.07025 1.84675 1.90479 1.92631 1.87234 1.90019 1.93823 1.86392 1.98906 1.87413 1.89312 1.91339 1.84195 1.89915 1.99684 1.84619 1.96528 1.83869 1.92436 1.92506 1.95662 1.92090 1.89797 1.90915 1.97961 1.81660 1.92004 1.90883 1.92644 2.03879 2.14111 2.10227 2.07144 2.10644 2.10527 2.06522 2.15620 2.06176 2.08048 2.09038 2.11230 2.10436 2.07430 2.10452 2.10861 2.07004 2.10453 2.13141 2.09548 2.05629 2.12604 2.07525 2.08190 2.08506 2.12776 2.07037 2.07164 2.13597 2.07558 2.11016 2.07193 2.10109 2.10842 2.07213 2.10264 2.10161 2.09845 2.08313 2.10024 2.09937 2.08357 1.89888 -0.30487 -2.36578 -1.21874 2.90581 0.79268 -2.77150 1.39721 -0.69919 -1.32078 0.82973 2.92402 2.59863 -1.61976 0.55369 -1.51043 0.55437 2.72782 0.58670 2.65149 -1.45824 0.33533 2.42861 -1.73976 -1.81830 0.27498 2.38980 2.37846 -1.81145 0.30337 1.35360 -1.73965 -0.75130 2.43863 -2.86007 0.32986 -2.99312 1.10466 -1.01393 1.24752 -0.93789 -3.05648 -0.88046 -3.06587 1.09873 -1.33649 1.81503 0.80802 -2.32364 2.91606 -0.21561 0.04720 -3.10431 -3.14158 -0.00991 3.11106 -0.02790 0.01951 -3.11945 3.12890 -0.01619 -0.00257 3.13552 -0.01709 3.13071 3.12201 -0.01338 -3.13265 0.01136 0.01158 -3.12760 0.00520 -3.13556 3.14051 -0.00026 0.00619 -3.13796 -3.12908 0.00995 0.00483 -3.13761 -3.13320 0.00754 -0.00244 3.13950 3.13679 -0.00446 0.00312 3.14141 -3.13591 0.00238 -0.00512 3.13966 3.13614 -0.00227 -3.13993 -0.00028 0.00200 -3.14153 -3.13716 0.00374 0.00112 -3.14117 -0.00055 3.14062 -3.14017 0.00099 0.00036 3.14155 -3.14053 0.00066 -0.00067 3.14132 3.14135 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000029 0.002757 0.000464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.788570e-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 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 5 31 6 32 7 33 8 34 6 7 23 9 24 8 25 10 26 10 11 13 12 15 14 16 14 27 28 17 29 18 30 18 19 20 21 35 22 36 22 37 38 1.4576 1.0005 1.5099 0.9917 1.4826 0.9866 1.4744 1.0084 1.5611 1.5692 1.1076 1.5128 1.1027 1.549 1.1067 1.5195 1.105 1.4013 1.4489 1.4337 1.4635 1.4179 1.4397 1.4162 1.3879 1.0959 1.0963 1.417 1.0951 1.4147 1.0974 1.4589 1.4415 1.4412 1.3913 1.0966 1.3911 1.0966 1.4395 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 5 6 7 8 1 1 1 6 6 7 2 2 2 5 5 9 3 3 3 5 5 8 4 4 4 7 7 10 6 6 10 8 8 9 9 9 12 11 11 14 10 10 14 12 12 13 11 11 17 12 12 18 15 15 18 16 16 17 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 31 32 33 34 6 7 23 7 23 23 5 9 24 9 24 24 5 8 25 8 25 25 7 10 26 10 26 26 10 11 11 9 13 13 12 15 15 14 16 16 14 27 27 13 28 28 17 29 29 18 30 30 18 19 19 17 20 20 21 35 35 22 36 36 22 37 37 21 38 38 105.8512 109.1316 110.3587 107.2659 108.8514 111.0832 106.8083 113.969 107.3783 108.4418 109.6355 105.535 108.8063 114.4057 105.7805 112.6072 105.3295 110.2787 110.2725 112.114 110.0552 108.7638 109.3601 113.4222 104.076 110.0337 109.3877 110.3674 116.8081 122.6796 120.4535 118.6901 120.6899 120.6176 118.3297 123.5494 118.1208 119.1963 119.771 121.0317 120.5766 118.8588 120.5644 120.8175 118.6161 120.5664 122.1299 120.062 117.808 121.8201 118.8979 119.2819 119.4631 121.9166 118.6203 118.6907 122.3893 118.9197 120.9066 118.7232 120.3702 120.8063 118.7351 120.4586 120.4124 120.2188 119.3688 120.3347 120.2712 119.3942 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 31 31 31 32 32 32 33 33 33 34 34 34 1 1 1 7 7 7 23 23 23 1 1 1 6 6 6 23 23 23 2 2 5 5 24 24 3 3 3 5 5 5 25 25 25 4 4 7 7 26 26 6 6 11 11 6 6 10 10 8 8 9 9 9 9 15 15 9 9 12 12 11 11 16 16 11 11 14 14 10 10 27 27 11 11 29 29 12 12 30 30 15 15 19 19 15 15 18 18 16 16 17 17 17 17 35 35 18 18 36 36 19 19 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 6 6 6 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 7 23 5 9 24 5 8 25 7 10 26 2 9 24 2 9 24 2 9 24 3 8 25 3 8 25 3 8 25 10 11 10 11 10 11 4 10 26 4 10 26 4 10 26 9 13 9 13 9 13 8 13 8 13 12 15 12 15 14 27 14 27 14 16 14 16 17 29 17 29 13 28 13 28 18 30 18 30 12 28 12 28 18 19 18 19 17 20 17 20 16 20 16 20 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 108.8515 -17.4261 -135.5012 -69.7883 166.5341 45.4593 -158.9446 79.8963 -40.239 -75.6243 47.6006 167.5775 148.9026 -92.7932 31.7406 -86.502 31.8022 156.3361 33.6233 151.9275 -83.5387 19.1361 139.0896 -99.7147 -104.2568 15.6967 136.8924 136.2175 -103.829 17.3667 77.5473 -99.673 -43.0587 139.721 -163.8849 18.8948 -171.4493 63.3398 -58.0625 71.5271 -53.6838 -175.0861 -50.4092 -175.6201 62.9776 -76.5876 103.9798 46.2665 -133.166 167.0818 -12.3507 2.7208 -177.8462 -179.9932 -0.5603 178.232 -1.621 1.1101 -178.7429 179.2725 -0.9201 -0.1491 179.6584 -0.9767 179.3822 178.8844 -0.7567 -179.4928 0.6444 0.6539 -179.2089 0.3012 -179.6457 179.9376 -0.0093 0.3513 -179.7979 -179.2831 0.5678 0.2731 -179.781 -179.5311 0.4148 -0.1373 179.8841 179.7285 -0.2502 0.1751 179.988 -179.6751 0.1377 -0.2893 179.8913 179.6901 -0.1293 -179.9088 -0.0162 0.1123 -179.995 -179.7468 0.2132 0.0656 -179.9744 -0.0289 179.9439 -179.9198 0.053 0.0189 179.9966 -179.9404 0.0373 -0.0387 179.9835 179.9883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13228 0.85952 0.94183 0.89546 1.29744 1.15519 1.01122 0.48663 0.38678 0.26192 1.13228 0.85953 0.93768 0.91361 1.33266 1.10087 1.03093 0.52087 0.34221 0.28914 1.13230 0.85951 0.94115 0.90631 1.30735 1.14980 1.00313 0.49676 0.39178 0.25377 1.13227 0.85951 0.94015 0.90104 1.23016 1.25060 0.98466 0.45473 0.44439 0.24055 1.17443 0.81396 0.74420 0.55516 0.89216 0.92675 0.73884 0.05086 0.20722 0.08987 1.17439 0.81386 0.73347 0.68111 0.91814 0.94452 0.70740 0.15159 0.22094 0.00175 1.17444 0.81400 0.74446 0.58123 0.92708 0.89268 0.73611 0.21605 0.07220 0.04082 1.17437 0.81390 0.73518 0.65871 0.90494 0.92631 0.74428 0.12182 0.19419 0.04488 1.17427 0.81365 0.74710 0.41174 0.92173 0.90069 0.80572 -0.14917 -0.08383 0.19724 1.17433 0.81373 0.75648 0.40904 0.91555 0.92772 0.76848 -0.16049 -0.20084 0.21936 1.17429 0.81365 0.74903 0.49193 0.92446 0.92358 0.78249 -0.03472 -0.20912 0.20080 1.17430 0.81373 0.75331 0.43567 0.93395 0.91447 0.78035 -0.11733 -0.34171 0.17837 1.17434 0.81396 0.75158 0.55952 0.94703 0.92288 0.76500 0.14726 0.13645 0.23158 1.17435 0.81393 0.75243 0.56295 0.93769 0.92798 0.76306 0.16187 0.16077 0.23985 1.17428 0.81382 0.74521 0.59691 0.92829 0.93609 0.77970 0.18354 0.22855 0.24316 1.17431 0.81382 0.74657 0.60863 0.92888 0.93767 0.77107 0.24903 0.23460 0.25328 1.17431 0.81374 0.75405 0.43538 0.93381 0.91416 0.77714 -0.11605 -0.27575 0.18308 1.17431 0.81375 0.75407 0.44185 0.92741 0.92032 0.77845 -0.08516 -0.29557 0.18191 1.17435 0.81397 0.75374 0.53021 0.93322 0.92657 0.77017 0.09414 0.19366 0.24471 1.17435 0.81396 0.75409 0.53133 0.91408 0.94660 0.76791 0.08484 0.18676 0.24301 1.17438 0.81410 0.75400 0.52660 0.94070 0.91864 0.76282 0.05126 0.07071 0.23129 1.17438 0.81411 0.75388 0.52921 0.94706 0.91163 0.76393 0.14883 -0.03454 0.23509 0.51719 0.23659 0.51540 0.24748 0.51455 0.24545 0.50985 0.22971 0.51721 0.23624 0.51884 0.23335 0.52027 0.25667 0.51854 0.22832 0.47538 0.16256 0.49041 0.15026 0.48366 0.15584 0.46688 0.16041 0.51992 0.23410 0.51933 0.23468 0.51899 0.24801 0.51894 0.24785 2.0634 2.3141 -0.3907 3.1250 -122.3801 -113.3348 -133.9470 -10.4984 1.1211 11.0253 0.8406 9.8858 -10.7264 -10.4984 1.1211 11.0253 102.1727 -17.5450 -13.6728 15.9592 46.6201 -36.2145 -5.1975 18.1907 16.1830 -13.6440 -6750.0739 -1488.7284 -613.8083 -182.3595 221.3609 16.5277 100.5731 194.5333 10.4043 -1348.3080 -1427.9846 -391.1807 63.9759 2.9911 -79.6948 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 0 280.19019999999983 AuxInfo=1/0/N:22,21,20,19,14,13,16,15,18,17,12,10,11,9,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s6;s8s9;s9;s11;s10;s12s13;s11;s12;s15;s16s17;s17;s18;s19;s20s21;s5;s6;s7;s8;s13;s14;s15;s16;s1;s2;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.705851 0.000000 2.529313 4.524071 0.000000 4.515928 2.736613 3.769057 0.000000 1.457553 2.510200 2.427092 3.110579 0.000000 2.456023 1.509901 3.438038 3.152099 1.561132 0.000000 2.496470 3.339449 1.482646 2.467240 1.569200 2.624860 0.000000 3.744746 3.137959 2.487884 1.474358 2.586857 2.813795 1.548993 0.000000 3.323560 2.406602 3.403680 3.207580 2.584024 1.512757 2.927350 2.513329 0.000000 3.883568 3.064963 2.977293 2.502702 2.961425 2.482783 2.514109 1.519467 1.401309 0.000000 4.259194 3.389198 4.520916 4.529523 3.846785 2.598938 4.309808 3.856811 1.448859 2.474052 0.000000 5.422472 4.589774 5.123056 5.147450 5.008026 3.914348 5.109460 4.374236 2.500675 2.854812 1.463477 0.000000 5.120558 4.334354 3.835948 3.493789 4.351311 3.819973 3.719101 2.566747 2.462881 1.433741 2.865925 2.458950 0.000000 5.758881 4.946048 4.810452 4.694628 5.181863 4.363277 4.840993 3.841406 2.853467 2.450785 2.504031 1.439723 1.387899 0.000000 4.562117 3.782608 5.462742 5.575491 4.400792 3.050861 5.245536 5.039199 2.525962 3.790735 1.417937 2.471528 4.282637 3.783969 0.000000 6.520956 5.734705 6.395593 6.525530 6.260664 5.088452 6.477491 5.790380 3.797263 4.270968 2.491072 1.416161 3.753003 2.486052 2.835098 0.000000 5.833389 5.119165 6.678362 6.874267 5.794235 4.467848 6.592517 6.314848 3.824956 4.954541 2.481056 2.862817 5.144550 4.302389 1.417008 2.472171 0.000000 6.725753 5.985294 7.095039 7.296994 6.620064 5.342459 7.137895 6.642820 4.337245 5.156889 2.889557 2.473778 4.932548 3.790446 2.483963 1.414710 1.458933 0.000000 6.555656 5.943918 7.771688 8.015930 6.667560 5.367602 7.667518 7.538304 5.025058 6.261201 3.805408 4.303922 6.560887 5.743544 2.499114 3.779251 1.441485 2.494209 0.000000 8.050106 7.353868 8.458367 8.712513 8.026402 6.747591 8.564749 8.067076 5.778306 6.570014 4.330246 3.803018 6.232829 4.988528 3.790138 2.502586 2.497853 1.441234 2.846369 0.000000 7.869900 7.279517 8.986186 9.273484 8.022744 6.725916 8.963007 8.768778 6.265492 7.418931 4.945556 5.139913 7.537090 6.548984 3.766140 4.270562 2.464508 2.856263 1.391289 2.455628 0.000000 8.542800 7.904522 9.294857 9.586485 8.629543 7.328016 9.365295 9.004072 6.586229 7.553284 5.159796 4.936665 7.395461 6.228808 4.277219 3.766492 2.860387 2.462940 2.456707 1.391145 1.439473 0.000000 2.070007 2.528446 3.265167 3.254697 1.107608 2.167218 2.188338 3.185548 3.452558 3.816226 4.712891 5.939630 5.239741 6.125219 5.133337 7.181644 6.537335 7.467999 7.292109 8.863945 8.675053 9.386522 0.000000 2.444836 2.137593 4.082670 4.234285 2.142306 1.102726 3.494547 3.883529 2.187911 3.412462 2.750839 4.196530 4.636631 4.938900 2.667395 5.156458 4.021977 5.121964 4.687108 6.448011 6.072502 6.840845 2.606748 0.000000 3.086007 3.879606 2.135453 2.627753 2.208694 3.457259 1.106725 2.174187 3.953903 3.464413 5.369457 6.171850 4.607882 5.822469 6.270313 7.554460 7.641386 8.221325 8.676435 9.652780 9.994946 10.438288 2.320691 4.296860 0.000000 4.552254 4.208496 2.718506 2.046272 3.535836 3.898042 2.181009 1.105005 3.421464 2.167611 4.633404 4.870693 2.654332 4.034833 5.916658 6.262381 7.112865 7.268287 8.403141 8.656001 9.576524 9.690231 4.109200 4.948771 2.520547 0.000000 5.787087 5.071234 4.093186 3.628080 4.966835 4.667271 4.023229 2.760155 3.442910 2.184825 3.961569 3.456879 1.095936 2.162004 5.378446 4.645104 6.216391 5.909472 7.640714 7.147263 8.582438 8.365190 5.792154 5.570233 4.737011 2.396554 0.000000 6.781375 5.998129 5.649507 5.560005 6.240047 5.459349 5.787165 4.727488 3.949753 3.449538 3.491775 2.187815 2.162325 1.096293 4.655960 2.706502 4.929631 4.118253 6.344336 5.090019 6.968861 6.427943 7.189815 6.020575 6.728451 4.732123 2.502704 0.000000 4.116735 3.404020 5.494313 5.589467 4.030321 2.712851 5.152260 5.181289 2.779414 4.170352 2.182989 3.473694 4.949701 4.680425 1.095088 3.929896 2.157532 3.465698 2.702027 4.653190 4.087545 4.895946 4.599776 2.000429 6.092764 6.166478 6.027903 5.627104 0.000000 7.429766 6.658442 7.030890 7.158824 7.150420 6.048340 7.196206 6.395892 4.669440 4.898180 3.481915 2.170716 4.085384 2.702532 3.932520 1.097449 3.469405 2.173602 4.663893 2.735868 4.917870 4.120061 8.098680 6.198003 8.256064 6.713002 4.792508 2.458249 5.027337 0.000000 1.000521 4.340170 1.835295 4.679130 1.980442 3.004056 2.376868 3.644648 3.468623 3.775772 4.371607 5.328656 4.845878 5.507532 4.856699 6.436447 6.059773 6.777563 6.892378 8.089385 8.145108 8.684308 2.777311 3.151277 3.026699 4.263920 5.419508 6.456658 4.609282 7.253034 0.000000 3.824961 0.991660 5.048830 3.395978 2.766781 2.060254 3.834121 3.911300 3.267395 3.999171 4.169440 5.460344 5.307775 5.907376 4.310751 6.534171 5.615902 6.633550 6.245369 7.956848 7.599318 8.369608 2.420328 2.322344 4.203467 4.976811 6.032481 6.967279 3.703548 7.502453 4.616808 0.000000 3.419595 5.305591 0.986584 4.089643 3.283193 4.344056 2.046793 2.842126 4.222641 3.543546 5.335499 5.772557 4.184285 5.251298 6.363520 7.047279 7.545909 7.855600 8.683547 9.200494 9.867951 10.102426 3.983673 5.048230 2.312677 2.688113 4.188573 5.971822 6.451797 7.579488 2.680346 5.840876 0.000000 4.294564 1.794664 4.118775 1.008365 2.851120 2.545423 2.755938 2.018181 2.844812 2.591100 4.106984 4.922310 3.738695 4.742719 4.974081 6.241923 6.289158 6.851404 7.335825 8.258458 8.617753 9.030594 2.897849 3.558422 3.057212 2.874589 4.123114 5.690384 4.877896 6.978106 4.648548 2.458321 4.631356 0.000000 6.236367 5.695520 7.773770 8.006240 6.410310 5.167101 7.583456 7.614332 5.142444 6.481192 4.142880 4.941202 6.999422 6.359127 2.728297 4.658162 2.190799 3.484597 1.096561 3.942930 2.163518 3.455064 6.908019 4.329231 8.527370 8.560511 8.094595 7.078457 2.469457 5.619107 6.702228 5.828594 8.727452 7.252950 0.000000 8.804376 8.099519 8.951790 9.202551 8.741562 7.501585 9.124714 8.517610 6.389613 6.999282 4.970365 4.148129 6.444343 5.105586 4.669785 2.736198 3.487283 2.190735 3.942966 1.096598 3.454896 2.164357 9.625510 7.310125 10.215734 8.993218 7.250275 4.968514 5.612028 2.510376 8.755002 8.773581 9.617933 8.833902 5.039527 0.000000 8.539140 8.008047 9.846849 10.154663 8.764641 7.495065 9.806873 9.694755 7.181703 8.392171 5.921701 6.211469 8.584342 7.629340 4.656781 5.365996 3.459192 3.951597 2.161000 3.438656 1.095468 2.195188 9.345976 6.744623 10.811964 10.542554 9.640640 8.063899 4.793272 5.995012 8.872969 8.222310 10.752038 9.450081 2.497048 4.348950 0.000000 9.602451 8.983503 10.335146 10.650130 9.719429 8.423481 10.442781 10.064302 7.666504 8.598838 6.232735 5.916388 8.366271 7.145544 5.372657 4.660108 3.955749 3.458373 3.439682 2.161463 2.195500 1.095511 10.478138 7.925893 11.520397 10.722368 9.300968 7.236482 5.971613 4.831595 9.725187 9.438768 11.125805 10.100876 4.348696 2.499268 2.514417 0.000000 0.6054435 0.1675436 0.1505967 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= 244 244 245 245 245 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11850 LenP2D= 38387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.45D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 245 245 245 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -994.803855865644 -994.920146279164 -0.116290413520 -995.101782632821 -0.181636353657 -995.118175788638 -0.016393155817 -995.123541275010 -0.005365486373 -995.127210003875 -0.003668728865 -995.127294998238 -0.000084994363 -995.127316807954 -0.000021809716 -995.127532030600 -0.000215222646 -995.127531987916 0.000000042684 -995.127532462943 -0.000000475027 -995.127532635918 -0.000000172975 -995.127532659269 -0.000000023351 -995.127532659789 -0.000000000520 -995.127532660051 -0.000000000262 -995.127532660086 -0.000000000035 -995.127532660 16 9.913185873395e+02 -5.869390061014e+03 2.109964927149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.11803090e-01 9.10442986e-01 -1.53724358e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011667389 0.015281224 -0.028435819 -0.002670895 -0.008930586 0.029257480 -0.009180112 -0.012749605 -0.024776008 -0.004943495 -0.003309468 0.038579313 0.007087496 0.009595672 0.011737803 -0.002251922 0.003034964 -0.008865366 -0.010707562 -0.010247831 0.006447366 -0.006517320 0.004727750 -0.009001704 0.016380333 0.017729922 -0.007953413 -0.015928127 -0.018352118 -0.008904665 -0.012306131 0.005531163 0.002787008 -0.003728262 -0.015520002 -0.001883305 -0.016550657 0.004187248 0.003708209 0.020890840 -0.001727226 -0.002116341 -0.002905536 0.005802668 0.001640607 0.000888333 -0.004342595 -0.000869239 0.006056502 0.014980875 0.001686188 0.014650336 -0.007638075 -0.003007902 -0.022567344 -0.000086597 0.002671024 -0.017063985 -0.014964866 -0.000567795 0.021404673 -0.002979124 -0.002970262 0.014487554 0.016213845 0.001077039 0.003803075 -0.005604118 0.002622827 -0.008015989 -0.004781421 -0.003805189 0.006172316 -0.002562717 0.004148741 0.007497784 0.009409434 -0.002693042 -0.002072959 -0.002338113 -0.000437583 0.001277176 -0.003781113 -0.001037355 0.002536176 0.001921879 0.000501923 0.001304088 -0.004204184 -0.000911678 -0.002044936 0.000832380 0.002729051 -0.002509547 0.010079837 0.004657822 -0.000387341 0.001588834 -0.001312710 -0.000862014 0.000445231 -0.004311393 -0.001133117 0.004924108 0.000944956 0.002246881 -0.004364310 -0.001012765 0.001849596 0.004192588 0.000497608 0.004146703 -0.001995553 -0.000821431 0.038579313 0.009857614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -995.145230259028 -995.145475049043 -0.000244790015 -995.145470247364 0.000004801679 -995.145478895589 -0.000008648226 -995.145721507337 -0.000242611747 -995.145720875568 0.000000631768 -995.145722006421 -0.000001130853 -995.145722108592 -0.000000102171 -995.145722151053 -0.000000042461 -995.145722155990 -0.000000004937 -995.145722156258 -0.000000000269 -995.145722156307 -0.000000000049 -995.145722156291 0.000000000016 -995.145722156 13 9.903394150240e+02 -5.834048451323e+03 2.093025531403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789116 -18.787698 -18.750385 -18.740064 -9.968212 -9.966458 -9.962409 -9.956579 -9.924552 -9.922032 -9.921145 -9.920670 -9.920463 -9.918326 -9.912242 -9.910951 -9.910715 -9.910364 -9.910010 -9.909912 -9.909594 -9.909445 -0.962734 -0.947668 -0.918120 -0.909362 -0.807592 -0.782254 -0.744573 -0.725659 -0.707669 -0.689444 -0.677111 -0.654629 -0.642697 -0.594475 -0.581447 -0.563171 -0.555693 -0.541569 -0.514996 -0.500093 -0.489039 -0.470912 -0.466380 -0.455170 -0.446318 -0.438135 -0.422259 -0.418901 -0.408623 -0.397737 -0.392082 -0.383955 -0.380736 -0.371952 -0.365054 -0.361070 -0.356153 -0.347335 -0.342353 -0.329993 -0.324291 -0.315675 -0.309286 -0.301240 -0.289428 -0.282242 -0.275199 -0.271806 -0.267124 -0.255749 -0.248444 -0.232547 -0.223490 -0.216198 -0.203142 -0.180093 -0.096607 -0.048955 -0.042559 -0.011052 0.002692 0.015511 0.029307 0.063292 0.074790 0.091532 0.097133 0.103651 0.107881 0.110093 0.115875 0.120744 0.127757 0.131365 0.132977 0.134972 0.139930 0.143648 0.148296 0.154017 0.166776 0.178910 0.182894 0.194072 0.197127 0.201901 0.211013 0.217744 0.225378 0.228435 0.234007 0.241701 0.250304 0.255845 0.259286 0.265621 0.277032 0.283896 0.284189 0.293565 0.309897 0.314549 0.319309 0.324348 0.330244 0.337580 0.342168 0.347671 0.351543 0.353143 0.358131 0.360008 0.363056 0.366324 0.372204 0.377760 0.387989 0.391112 0.393846 0.400970 0.403583 0.409265 0.416003 0.417264 0.423921 0.429794 0.435498 0.441480 0.451105 0.459810 0.473366 0.485491 0.492354 0.497083 0.510323 0.518478 0.532192 0.534370 0.553165 0.558295 0.562420 0.567868 0.582866 0.593130 0.595662 0.611407 0.623126 0.632073 0.642008 0.652220 0.658433 0.671851 0.684964 0.692208 0.717859 0.720619 0.758675 0.775200 0.788461 0.797129 0.812888 0.824365 0.836162 0.843503 0.857489 0.871492 0.892432 0.897289 0.912600 0.922308 0.930864 0.935097 0.945893 0.975450 0.989147 0.991116 0.998092 1.012355 1.015279 1.021321 1.035670 1.052130 1.055300 1.068338 1.090688 1.108274 1.122185 1.148821 1.154141 1.171381 1.193951 1.199847 1.215769 1.219261 1.257893 1.288488 1.295960 1.314941 1.331636 1.392661 1.431980 1.436451 1.462373 1.466714 1.632804 1.695065 1.805601 1.831081 22.266519 22.433932 22.495526 22.512267 22.564464 22.581947 22.591784 22.620715 22.633208 22.657849 22.681543 22.688965 22.717133 22.753797 22.758667 22.791580 22.795399 22.829298 41.466211 41.503586 41.549296 41.561008 29.118524 29.118414 29.117926 29.117775 15.959101 15.957667 15.958716 15.957825 15.952851 15.952963 15.953382 15.953047 15.952110 15.952830 15.953692 15.955603 15.955353 15.953990 15.952571 15.954681 15.954557 15.952638 2.396941 2.525023 2.604793 2.540801 1.495885 1.536615 1.617221 1.581697 1.638997 1.665428 1.681931 1.742177 1.670307 1.532390 1.601962 1.525150 1.544099 1.353339 1.645577 1.437554 1.533202 1.268979 1.218172 1.635270 1.685632 1.433179 1.423326 1.449725 1.377969 1.395653 1.351537 1.367318 1.449155 1.390469 1.444630 1.084075 1.408359 1.526741 1.555741 2.018843 1.054983 1.742097 1.793330 1.645793 1.674009 2.017668 1.317721 1.140762 1.889218 2.228595 2.138681 1.350818 1.323885 2.232257 2.297145 1.310667 1.413746 1.517793 1.543690 1.428859 1.797669 1.624100 1.472787 1.655469 1.919000 1.344773 1.295252 1.548719 1.195565 1.352172 1.619664 1.629450 1.364378 1.399170 1.694868 1.326196 1.505979 1.581421 1.810569 1.600807 2.022726 1.694050 1.821829 1.628318 1.512699 1.840081 1.250546 1.744990 1.496404 1.321395 1.330035 1.053079 1.714490 1.552261 1.375329 1.562784 1.584911 1.879371 1.476060 1.606601 1.845780 1.917961 1.669644 1.442983 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13233 0.85948 0.94372 0.90964 1.32124 1.15774 0.96618 0.52730 0.42801 0.21037 1.13237 0.85945 0.94215 0.92840 1.32521 1.09334 1.01005 0.53585 0.33811 0.30947 1.13230 0.85956 0.93661 0.91707 1.18418 1.25067 1.01453 0.41136 0.47921 0.30722 1.13235 0.85944 0.94425 0.91497 1.21835 1.23852 0.97946 0.44833 0.43674 0.27294 1.17445 0.81398 0.74070 0.56307 0.88026 0.86300 0.79912 0.06443 0.13295 0.07504 1.17445 0.81383 0.73447 0.69148 0.91916 0.94956 0.67731 0.16943 0.22559 0.00693 1.17450 0.81398 0.74301 0.60704 0.94675 0.89181 0.68875 0.24059 0.08952 0.02656 1.17441 0.81389 0.73243 0.66455 0.90006 0.92237 0.73817 0.13524 0.17808 0.07129 1.17430 0.81370 0.74858 0.42737 0.91602 0.89244 0.79968 -0.19033 -0.08278 0.18506 1.17436 0.81377 0.75553 0.41379 0.90214 0.92077 0.77157 -0.16237 -0.18276 0.19974 1.17433 0.81369 0.74719 0.52838 0.91915 0.91033 0.77993 -0.05926 -0.21046 0.20280 1.17434 0.81377 0.75271 0.45086 0.92733 0.90560 0.77732 -0.11838 -0.34099 0.17753 1.17437 0.81399 0.75058 0.57063 0.93460 0.91900 0.76657 0.16338 0.13641 0.24726 1.17437 0.81396 0.75220 0.57305 0.92716 0.92494 0.76162 0.16669 0.15558 0.24191 1.17432 0.81385 0.74494 0.61417 0.91853 0.93141 0.77559 0.18984 0.22593 0.24455 1.17434 0.81385 0.74557 0.62201 0.92036 0.92986 0.77110 0.24706 0.22865 0.25732 1.17435 0.81378 0.75352 0.45007 0.92703 0.90522 0.77458 -0.11588 -0.28079 0.17991 1.17435 0.81378 0.75338 0.45707 0.92349 0.90936 0.77597 -0.09462 -0.28946 0.17829 1.17438 0.81400 0.75282 0.55203 0.92280 0.92284 0.76686 0.09555 0.18745 0.24809 1.17438 0.81399 0.75289 0.55108 0.90937 0.93607 0.76660 0.07916 0.18958 0.24715 1.17441 0.81413 0.75400 0.53576 0.92905 0.91409 0.76037 0.05877 0.06954 0.23361 1.17441 0.81414 0.75403 0.53824 0.93933 0.90325 0.76094 0.14615 -0.02524 0.23745 0.51816 0.25757 0.51713 0.22812 0.51626 0.23318 0.51913 0.24591 0.51584 0.24893 0.51609 0.24029 0.51775 0.25474 0.51543 0.23736 0.46392 0.14876 0.48454 0.15798 0.48290 0.14947 0.45978 0.16765 0.51631 0.24074 0.51597 0.24215 0.51596 0.25510 0.51592 0.25511 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 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.456014 -0.474404 -0.492709 -0.445341 -0.107014 -0.362205 -0.222497 -0.330488 0.315945 0.393448 0.193917 0.479928 -0.476788 -0.491481 -0.633126 -0.710129 0.418205 0.398404 -0.436811 -0.420266 -0.243724 -0.242680 0.224261 0.254753 0.250555 0.234951 0.235224 0.243622 0.227511 0.247212 0.387315 0.357490 0.367635 0.372577 0.242945 0.241877 0.228932 0.228970 0.00000 1.56105749e-02 -5.31255219e-02 -4.84392815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0397 -0.1350 -1.2312 1.2392 -108.9580 -117.0717 -134.2708 0.4223 7.3205 15.3600 11.1422 3.0284 -14.1706 0.4223 7.3205 15.3600 21.2660 -42.5970 -20.4223 24.5983 -5.1902 -73.8453 -16.6255 11.5003 17.8970 -30.5049 -6419.3348 -1602.6692 -673.5443 83.8251 419.0795 106.0291 88.0888 250.8707 3.3938 -1399.0369 -1399.7576 -389.4495 150.1233 -0.5142 -43.5694 0 -995.1457222 5.173E-9 6.302E-5 8.2839208,2.251577,-10.5354978,0.3139851,5.4426238,11.4197519 C01 [X(C18H16O4)] 0.0156106 -0.0531255 -0.4843928 @ -0.000027606 0.000036955 -0.000037083 -0.000003892 -0.000040251 -0.000055003 -0.000003578 -0.000060773 0.000074478 0.000097867 0.000052024 -0.000101314 -0.000038971 -0.000029530 0.000135192 0.000013449 -0.000001468 0.000043514 -0.000003765 0.000156712 -0.000357922 -0.000128555 -0.000112293 0.000265410 -0.000024639 0.000011690 0.000030514 0.000068709 0.000047070 -0.000026593 0.000054951 -0.000070015 -0.000022944 -0.000037994 0.000096968 0.000030819 0.000040580 -0.000089173 -0.000041046 -0.000053000 -0.000049340 0.000006319 -0.000031820 0.000069492 0.000016583 0.000022406 -0.000074533 -0.000018258 0.000017811 -0.000075037 -0.000018281 -0.000038870 0.000085784 0.000020154 0.000048802 0.000033643 0.000001767 0.000066647 0.000010347 -0.000007204 -0.000060486 0.000087158 0.000020864 0.000009004 -0.000095255 -0.000021309 0.000027427 0.000022650 -0.000023752 0.000018524 0.000016513 -0.000014848 -0.000008823 -0.000033588 0.000042169 0.000011127 0.000046118 -0.000003223 -0.000023999 0.000002078 0.000013273 0.000033274 0.000000059 -0.000009068 -0.000012018 0.000008528 0.000009829 0.000008446 -0.000004258 -0.000001954 -0.000037056 -0.000053966 0.000031522 -0.000008343 0.000042867 0.000010888 0.000039586 0.000033814 0.000006381 -0.000030375 -0.000092671 -0.000002150 -0.000033643 0.000012042 0.000004670 -0.000017761 -0.000021667 -0.000001199 0.000027838 -0.000002211 -0.000004673 0.000018746 0.000033520 0.000003479 280.19019999999983 AuxInfo=1/0/N:22,21,20,19,14,13,16,15,18,17,12,10,11,9,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s6;s8s9;s9;s11;s10;s12s13;s11;s12;s15;s16s17;s17;s18;s19;s20s21;s5;s6;s7;s8;s13;s14;s15;s16;s1;s2;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000187516 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:22,21,20,19,14,13,16,15,18,17,12,10,11,9,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s6;s8s9;s9;s11;s10;s12s13;s11;s12;s15;s16s17;s17;s18;s19;s20s21;s5;s6;s7;s8;s13;s14;s15;s16;s1;s2;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26722.inp" -scrdir="/scratch/" chk=000187516-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 000187516 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000468 0.000090 0.058760 0.017452 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.585740e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1755.5377692768 252 592 252 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 280.19019999999983 AuxInfo=1/0/N:22,21,20,19,14,13,16,15,18,17,12,10,11,9,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s6;s8s9;s9;s11;s10;s12s13;s11;s12;s15;s16s17;s17;s18;s19;s20s21;s5;s6;s7;s8;s13;s14;s15;s16;s1;s2;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.705851 0.000000 2.529314 4.524070 0.000000 4.515928 2.736612 3.769057 0.000000 1.457554 2.510200 2.427093 3.110578 0.000000 2.456023 1.509901 3.438038 3.152099 1.561131 0.000000 2.496470 3.339449 1.482646 2.467240 1.569201 2.624860 0.000000 3.744746 3.137958 2.487883 1.474358 2.586858 2.813795 1.548993 0.000000 3.323560 2.406601 3.403679 3.207580 2.584023 1.512757 2.927350 2.513329 0.000000 3.883569 3.064963 2.977293 2.502702 2.961426 2.482784 2.514111 1.519467 1.401309 0.000000 4.259194 3.389198 4.520916 4.529523 3.846785 2.598938 4.309809 3.856811 1.448859 2.474052 0.000000 5.422473 4.589774 5.123056 5.147450 5.008026 3.914348 5.109461 4.374236 2.500676 2.854811 1.463478 0.000000 5.120559 4.334354 3.835947 3.493790 4.351311 3.819973 3.719102 2.566747 2.462881 1.433740 2.865926 2.458949 0.000000 5.758882 4.946048 4.810452 4.694628 5.181863 4.363278 4.840993 3.841406 2.853468 2.450784 2.504032 1.439723 1.387899 0.000000 4.562117 3.782608 5.462741 5.575490 4.400791 3.050861 5.245536 5.039199 2.525962 3.790735 1.417937 2.471528 4.282637 3.783969 0.000000 6.520956 5.734705 6.395593 6.525531 6.260664 5.088453 6.477491 5.790380 3.797264 4.270968 2.491072 1.416162 3.753003 2.486052 2.835098 0.000000 5.833390 5.119165 6.678361 6.874267 5.794235 4.467848 6.592517 6.314847 3.824956 4.954541 2.481055 2.862817 5.144550 4.302389 1.417008 2.472171 0.000000 6.725754 5.985295 7.095039 7.296994 6.620064 5.342459 7.137896 6.642821 4.337246 5.156889 2.889557 2.473779 4.932548 3.790446 2.483963 1.414710 1.458933 0.000000 6.555655 5.943918 7.771687 8.015929 6.667559 5.367602 7.667518 7.538303 5.025058 6.261201 3.805407 4.303921 6.560886 5.743543 2.499114 3.779251 1.441484 2.494208 0.000000 8.050106 7.353868 8.458367 8.712513 8.026402 6.747591 8.564750 8.067076 5.778306 6.570013 4.330246 3.803018 6.232829 4.988528 3.790138 2.502586 2.497853 1.441233 2.846369 0.000000 7.869900 7.279517 8.986186 9.273484 8.022744 6.725916 8.963008 8.768778 6.265492 7.418931 4.945556 5.139913 7.537089 6.548984 3.766140 4.270562 2.464507 2.856263 1.391290 2.455628 0.000000 8.542801 7.904523 9.294857 9.586485 8.629543 7.328016 9.365295 9.004072 6.586230 7.553284 5.159796 4.936665 7.395461 6.228808 4.277220 3.766492 2.860388 2.462940 2.456707 1.391145 1.439474 0.000000 2.070008 2.528445 3.265168 3.254696 1.107608 2.167218 2.188338 3.185548 3.452558 3.816227 4.712891 5.939630 5.239741 6.125219 5.133337 7.181644 6.537335 7.467999 7.292109 8.863945 8.675052 9.386523 0.000000 2.444836 2.137594 4.082670 4.234285 2.142305 1.102726 3.494548 3.883529 2.187911 3.412462 2.750838 4.196530 4.636631 4.938900 2.667394 5.156458 4.021977 5.121964 4.687107 6.448011 6.072501 6.840845 2.606748 0.000000 3.086008 3.879606 2.135454 2.627753 2.208695 3.457259 1.106725 2.174187 3.953903 3.464414 5.369458 6.171850 4.607882 5.822469 6.270313 7.554461 7.641386 8.221325 8.676435 9.652781 9.994946 10.438289 2.320692 4.296860 0.000000 4.552255 4.208496 2.718506 2.046271 3.535837 3.898042 2.181010 1.105005 3.421463 2.167611 4.633405 4.870693 2.654331 4.034833 5.916657 6.262380 7.112864 7.268288 8.403140 8.656001 9.576523 9.690231 4.109201 4.948771 2.520547 0.000000 5.787087 5.071234 4.093186 3.628081 4.966836 4.667272 4.023230 2.760155 3.442911 2.184825 3.961570 3.456879 1.095936 2.162005 5.378446 4.645105 6.216391 5.909473 7.640714 7.147263 8.582439 8.365191 5.792154 5.570233 4.737012 2.396553 0.000000 6.781375 5.998128 5.649506 5.560005 6.240046 5.459349 5.787166 4.727487 3.949753 3.449537 3.491775 2.187815 2.162324 1.096293 4.655959 2.706502 4.929631 4.118253 6.344335 5.090019 6.968861 6.427943 7.189815 6.020575 6.728451 4.732122 2.502704 0.000000 4.116736 3.404020 5.494313 5.589467 4.030321 2.712851 5.152261 5.181288 2.779415 4.170352 2.182989 3.473694 4.949701 4.680425 1.095089 3.929897 2.157532 3.465698 2.702026 4.653191 4.087545 4.895947 4.599775 2.000428 6.092765 6.166478 6.027904 5.627104 0.000000 7.429766 6.658441 7.030890 7.158824 7.150420 6.048341 7.196207 6.395892 4.669441 4.898180 3.481915 2.170716 4.085384 2.702532 3.932520 1.097449 3.469405 2.173602 4.663893 2.735867 4.917869 4.120060 8.098680 6.198003 8.256065 6.713002 4.792509 2.458249 5.027337 0.000000 1.000521 4.340169 1.835295 4.679129 1.980442 3.004055 2.376867 3.644647 3.468622 3.775772 4.371606 5.328656 4.845877 5.507531 4.856699 6.436447 6.059773 6.777563 6.892377 8.089385 8.145108 8.684308 2.777310 3.151277 3.026699 4.263921 5.419508 6.456658 4.609282 7.253035 0.000000 3.824961 0.991660 5.048830 3.395978 2.766781 2.060254 3.834121 3.911300 3.267394 3.999171 4.169439 5.460344 5.307774 5.907376 4.310751 6.534171 5.615901 6.633550 6.245369 7.956847 7.599318 8.369608 2.420328 2.322344 4.203468 4.976811 6.032481 6.967278 3.703547 7.502452 4.616807 0.000000 3.419596 5.305590 0.986584 4.089642 3.283193 4.344056 2.046792 2.842126 4.222640 3.543546 5.335499 5.772556 4.184284 5.251298 6.363520 7.047278 7.545909 7.855600 8.683546 9.200494 9.867951 10.102426 3.983674 5.048230 2.312677 2.688113 4.188573 5.971821 6.451797 7.579488 2.680346 5.840876 0.000000 4.294565 1.794664 4.118775 1.008365 2.851120 2.545424 2.755939 2.018181 2.844813 2.591101 4.106985 4.922311 3.738696 4.742720 4.974081 6.241924 6.289159 6.851405 7.335825 8.258458 8.617754 9.030595 2.897849 3.558422 3.057212 2.874590 4.123115 5.690384 4.877896 6.978107 4.648548 2.458321 4.631356 0.000000 6.236368 5.695521 7.773770 8.006240 6.410310 5.167102 7.583456 7.614332 5.142444 6.481192 4.142880 4.941202 6.999422 6.359127 2.728297 4.658162 2.190799 3.484596 1.096561 3.942930 2.163517 3.455064 6.908019 4.329231 8.527371 8.560511 8.094595 7.078456 2.469458 5.619106 6.702228 5.828594 8.727452 7.252951 0.000000 8.804377 8.099520 8.951790 9.202552 8.741562 7.501585 9.124715 8.517610 6.389614 6.999282 4.970365 4.148129 6.444343 5.105586 4.669785 2.736198 3.487283 2.190735 3.942966 1.096598 3.454896 2.164356 9.625510 7.310124 10.215735 8.993217 7.250275 4.968514 5.612028 2.510375 8.755002 8.773581 9.617933 8.833902 5.039527 0.000000 8.539140 8.008047 9.846848 10.154663 8.764640 7.495065 9.806873 9.694755 7.181703 8.392170 5.921700 6.211469 8.584341 7.629340 4.656781 5.365996 3.459191 3.951596 2.161001 3.438656 1.095468 2.195188 9.345976 6.744622 10.811964 10.542554 9.640641 8.063899 4.793272 5.995011 8.872969 8.222310 10.752038 9.450081 2.497048 4.348950 0.000000 9.602451 8.983503 10.335145 10.650130 9.719428 8.423481 10.442781 10.064301 7.666504 8.598837 6.232734 5.916388 8.366270 7.145544 5.372656 4.660108 3.955749 3.458373 3.439682 2.161463 2.195500 1.095511 10.478137 7.925892 11.520397 10.722367 9.300968 7.236482 5.971613 4.831594 9.725187 9.438767 11.125804 10.100876 4.348695 2.499268 2.514417 0.000000 C18H16O4 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 0 280.19019999999983 AuxInfo=1/0/N:22,21,20,19,14,13,16,15,18,17,12,10,11,9,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s6;s8s9;s9;s11;s10;s12s13;s11;s12;s15;s16s17;s17;s18;s19;s20s21;s5;s6;s7;s8;s13;s14;s15;s16;s1;s2;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6054435 0.1675436 0.1505967 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= 13530 NPrTT= 69888 LenC2= 11850 LenP2D= 38387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.45D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -994.845910975540 -994.953133468399 -0.107222492859 -995.119485165064 -0.166351696666 -995.137876519046 -0.018391353981 -995.142165045871 -0.004288526825 -995.145382759522 -0.003217713650 -995.145502144947 -0.000119385425 -995.145526767220 -0.000024622273 -995.145715699576 -0.000188932356 -995.145715817479 -0.000000117904 -995.145716130856 -0.000000313377 -995.145716341296 -0.000000210440 -995.145716358647 -0.000000017350 -995.145716359349 -0.000000000703 -995.145716359632 -0.000000000283 -995.145716359650 -0.000000000017 -995.145716360 16 9.903394233095e+02 -5.834048714784e+03 2.093025805838e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227691. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 1.04D+03 2.02D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.06D+02 2.88D+00. 114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.34D+00 1.15D-01. 114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 4.18D-04 1.58D-03. 91 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 8.82D-08 2.14D-05. 7 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.02D-11 5.64D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 4.01D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 557 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.497 31.050 215.158 12.397 -12.979 115.392 684.743 85.151 495.690 39.868 -38.166 196.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3847.700S 2017-10-12T05:22:00.000+02:00 -18.78912 -18.78770 -18.75038 -18.74005 -9.96822 -9.96647 -9.96243 -9.95657 -9.92455 -9.92202 -9.92114 -9.92066 -9.92046 -9.91832 -9.91223 -9.91095 -9.91071 -9.91036 -9.91001 -9.90991 -9.90959 -9.90944 -0.96274 -0.94767 -0.91812 -0.90936 -0.80759 -0.78225 -0.74457 -0.72566 -0.70767 -0.68944 -0.67711 -0.65463 -0.64269 -0.59447 -0.58145 -0.56317 -0.55569 -0.54157 -0.51499 -0.50010 -0.48904 -0.47091 -0.46638 -0.45517 -0.44632 -0.43813 -0.42226 -0.41890 -0.40862 -0.39774 -0.39208 -0.38395 -0.38073 -0.37195 -0.36505 -0.36107 -0.35615 -0.34733 -0.34235 -0.32999 -0.32429 -0.31567 -0.30928 -0.30124 -0.28943 -0.28224 -0.27520 -0.27180 -0.26712 -0.25575 -0.24844 -0.23254 -0.22349 -0.21619 -0.20314 -0.18009 -0.09660 -0.04895 -0.04255 -0.01105 0.00269 0.01552 0.02930 0.06329 0.07479 0.09153 0.09713 0.10365 0.10788 0.11010 0.11588 0.12075 0.12776 0.13136 0.13297 0.13497 0.13994 0.14365 0.14830 0.15402 0.16677 0.17891 0.18290 0.19407 0.19713 0.20190 0.21101 0.21774 0.22538 0.22843 0.23401 0.24172 0.25031 0.25584 0.25930 0.26564 0.27704 0.28390 0.28421 0.29359 0.30991 0.31456 0.31932 0.32437 0.33026 0.33758 0.34221 0.34768 0.35155 0.35315 0.35813 0.36001 0.36307 0.36634 0.37219 0.37776 0.38801 0.39112 0.39386 0.40099 0.40359 0.40927 0.41600 0.41727 0.42392 0.42979 0.43550 0.44146 0.45113 0.45981 0.47337 0.48551 0.49236 0.49710 0.51033 0.51847 0.53220 0.53437 0.55316 0.55830 0.56242 0.56786 0.58289 0.59314 0.59565 0.61141 0.62312 0.63208 0.64199 0.65222 0.65843 0.67184 0.68498 0.69221 0.71789 0.72061 0.75869 0.77520 0.78845 0.79713 0.81288 0.82438 0.83616 0.84352 0.85751 0.87151 0.89244 0.89729 0.91259 0.92230 0.93087 0.93511 0.94590 0.97545 0.98915 0.99112 0.99808 1.01237 1.01527 1.02130 1.03567 1.05212 1.05531 1.06835 1.09069 1.10828 1.12217 1.14882 1.15414 1.17136 1.19394 1.19985 1.21577 1.21926 1.25789 1.28848 1.29596 1.31494 1.33168 1.39266 1.43200 1.43646 1.46238 1.46671 1.63278 1.69506 1.80560 1.83109 22.26652 22.43394 22.49552 22.51227 22.56447 22.58195 22.59178 22.62071 22.63321 22.65785 22.68154 22.68897 22.71714 22.75380 22.75867 22.79158 22.79540 22.82930 41.46621 41.50359 41.54931 41.56102 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 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.456051 -0.474402 -0.492672 -0.445372 -0.106990 -0.362442 -0.222648 -0.330232 0.315967 0.393421 0.193992 0.480052 -0.476758 -0.491580 -0.633140 -0.710223 0.418278 0.398482 -0.436841 -0.420310 -0.243740 -0.242705 0.224315 0.254791 0.250570 0.234901 0.235216 0.243637 0.227491 0.247223 0.387315 0.357487 0.367638 0.372585 0.242948 0.241879 0.228935 0.228984 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.068736 -0.116915 -0.125033 -0.072786 0.117325 -0.107651 0.027922 -0.095331 0.315967 0.393421 0.193992 0.480052 -0.241543 -0.247943 -0.405649 -0.463001 0.418278 0.398482 -0.193893 -0.178431 -0.014805 -0.013721 0.00000 -4.21896928e-02 8.33227909e-02 -4.78525661e-01 3.50496629e+02 3.10502051e+01 2.15157551e+02 1.23974430e+01 -1.29788967e+01 1.15391600e+02 -6.6162 -0.0011 -0.0008 -0.0006 0.7486 8.2768 38.2143 47.6558 61.5276 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1883 47.5929 61.5031 100.5432 124.5273 130.8202 148.4906 197.0470 210.2841 228.8784 242.5130 260.1516 288.5649 309.5594 331.7517 347.6220 351.8540 387.1778 402.1968 421.8256 436.6307 469.2103 479.2138 484.2923 509.8559 516.9821 550.6577 569.1093 591.9519 618.3983 630.1795 650.1145 670.4591 703.6743 717.1986 736.7595 753.8037 772.8725 777.7869 803.9393 809.8369 823.6960 849.6767 857.1991 889.1963 895.0535 908.8761 931.9319 946.0675 961.0793 966.0434 971.1305 977.4831 990.3253 1006.3143 1014.0949 1019.2613 1076.6719 1088.4652 1129.8592 1156.6523 1164.0614 1171.5952 1187.8607 1193.5419 1201.4573 1218.9235 1229.4039 1254.0541 1266.0880 1276.1452 1281.0580 1292.5576 1297.4692 1312.0829 1328.3240 1351.1510 1378.4212 1389.3668 1402.1933 1407.0300 1420.8760 1436.7506 1443.4241 1453.2759 1460.0716 1487.8333 1555.7845 1566.8741 1586.9462 1628.2913 1637.9733 2987.9475 3019.9606 3032.3258 3055.1660 3117.3630 3120.2166 3121.6030 3125.1922 3138.4616 3143.4277 3145.7446 3162.3851 3251.5655 3404.1317 3549.3102 3621.1874 5.9389 5.7754 5.2178 5.5303 5.3249 4.9486 1.1609 7.0766 5.0846 6.6214 4.9098 4.7795 4.2304 4.9827 1.1730 4.7992 5.6612 4.0631 5.5831 4.3485 4.3595 2.4493 4.5111 4.3550 4.2644 1.3606 3.7038 4.9121 4.7208 6.5180 5.0114 5.3338 3.9814 1.4994 2.8600 3.5642 1.3054 4.6585 2.7299 3.0216 2.7652 1.5587 3.7096 1.5991 2.4193 3.7574 2.9404 2.1850 4.1561 4.0012 1.4652 2.9829 1.8960 1.3521 3.9906 2.3027 3.8696 2.2132 2.2916 1.7029 1.2436 1.2850 1.0891 1.5725 1.3202 1.3846 1.6690 1.5162 1.2368 1.3390 1.4722 1.9718 1.2987 2.0447 1.7093 1.7649 1.5166 1.5994 1.3343 4.4047 1.8604 2.2021 5.9460 4.5796 1.1727 2.7686 3.1533 5.7251 8.2322 5.6435 6.8754 6.6896 1.0855 1.0864 1.0874 1.0863 1.0908 1.0859 1.0866 1.0887 1.0900 1.0951 1.0979 1.1003 1.0678 1.0643 1.0661 1.0672 0.0051 0.0077 0.0116 0.0329 0.0487 0.0499 0.0151 0.1619 0.1325 0.2044 0.1701 0.1906 0.2075 0.2813 0.0761 0.3417 0.4129 0.3589 0.5321 0.4559 0.4897 0.3177 0.6104 0.6018 0.6531 0.2143 0.6617 0.9374 0.9746 1.4686 1.1726 1.3282 1.0545 0.4374 0.8667 1.1399 0.4370 1.6395 0.9730 1.1506 1.0685 0.6231 1.5779 0.6923 1.1270 1.7735 1.4311 1.1181 2.1917 2.1775 0.8056 1.6575 1.0673 0.7813 2.3810 1.3952 2.3686 1.5116 1.5996 1.2808 0.9802 1.0259 0.8808 1.3073 1.1081 1.1776 1.4611 1.3502 1.1460 1.2646 1.4126 1.9066 1.2783 2.0280 1.7338 1.8347 1.6313 1.7905 1.5175 5.1024 2.1701 2.6193 7.2317 5.6216 1.4592 3.4774 4.1126 8.1646 11.9079 8.3738 10.7402 10.5746 5.7100 5.8375 5.8909 5.9739 6.2458 6.2290 6.2387 6.2651 6.3257 6.3754 6.4014 6.4833 6.6518 7.2667 7.9127 8.2449 1.2674 2.1693 4.1031 0.5867 5.0527 5.3105 118.2186 12.2804 9.7725 10.5580 2.1356 0.9743 14.3092 5.0172 81.2558 2.3150 8.7970 10.1323 1.2445 2.2178 10.2454 22.0199 0.0813 2.8728 12.2976 123.0686 0.5556 9.8021 12.9252 3.4574 20.5544 6.7293 9.0764 160.4313 22.8158 13.5112 62.1707 11.8831 3.1608 28.0868 15.0470 2.9736 5.4185 3.4140 17.4001 11.2457 80.4953 1.2999 3.4836 34.2176 22.4914 48.0388 65.6760 0.2221 42.4170 4.4814 44.9888 8.2416 27.0569 4.9545 40.2795 0.5526 0.8655 3.7097 12.0706 19.4614 9.4542 10.1425 18.0013 10.5571 17.1548 1.9289 1.7020 4.6682 0.9906 11.2298 10.5361 2.5695 66.0178 9.7172 17.9046 0.1920 0.6738 3.0468 125.1674 5.4946 3.4734 12.6582 3.2846 0.0352 5.0499 1.1821 28.9767 58.0868 75.1159 10.2114 6.0226 4.4844 4.5661 0.9645 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