Gaussian 09 GINC-KIMIK2034 CBGUSER 000264851 EM64L-G09RevD.01 5-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 268.17949999999985 0 1 AuxInfo=1/0/N:5,18,19,6,7,16,17,20,21,12,13,8,9,14,15,10,11,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1OOCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s2s9s10;s8;s9;s3s12;s4s13;s14;s15;s16;s17;s3s18;s4s19;s5;s5;s6;s6;s7;s7;s12;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7214.inp" -scrdir="/scratch/" chk=000264851.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 000264851 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 16 16 16 16 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 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 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 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 (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 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 10 11 14 20 15 21 6 7 22 23 8 24 25 9 26 27 10 12 11 13 11 14 28 15 29 16 17 18 30 19 31 20 32 21 33 34 35 1.207 1.207 1.4122 1.3957 1.4122 1.3957 1.5375 1.5375 1.1093 1.1093 1.4971 1.1126 1.1142 1.4971 1.1126 1.1142 1.4979 1.3462 1.4979 1.3462 1.5487 1.442 1.1074 1.442 1.1074 1.3794 1.3794 1.4384 1.0738 1.4384 1.0738 1.371 1.0736 1.371 1.0736 1.0672 1.0672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 9 9 26 6 6 10 7 7 11 1 1 8 2 2 9 8 8 14 9 9 15 3 3 12 4 4 13 14 14 18 15 15 19 16 16 20 17 17 21 3 3 18 4 4 19 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 12 12 11 13 13 8 11 11 9 10 10 14 28 28 15 29 29 12 16 16 13 17 17 18 30 30 19 31 31 20 32 32 21 33 33 18 34 34 19 35 35 105.911 105.9107 115.3147 108.4231 109.1278 109.1276 108.4233 106.0284 113.1273 110.1073 108.6076 109.6033 110.8386 104.1783 113.1274 110.1077 108.6078 109.6033 110.8375 104.1787 115.4344 126.7852 117.7795 115.435 126.784 117.7801 124.4408 120.7052 114.8424 124.4408 120.7051 114.8425 128.5845 118.6709 112.7444 128.583 118.6717 112.7451 118.4495 109.4847 132.0648 118.4489 109.4851 132.065 107.1697 127.5699 125.2603 107.1695 127.57 125.2604 106.7729 125.238 127.9891 106.7729 125.2379 127.9891 110.6615 113.1245 136.214 110.6616 113.1242 136.214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 14 14 21 21 15 15 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 24 24 25 25 5 5 26 26 27 27 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 1 1 8 8 8 8 28 28 9 9 29 29 3 3 12 12 4 4 13 13 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 33 3 3 3 3 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 20 20 15 15 21 21 6 6 6 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 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 16 18 34 13 17 19 35 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 12 10 12 10 12 11 13 11 13 11 13 1 11 1 11 14 28 14 28 2 10 2 10 15 29 15 29 2 9 2 9 3 16 3 16 4 17 4 17 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 3 34 3 34 4 35 4 35 -179.7881 -0.1138 0.0448 179.9607 -179.7883 -0.1134 0.0447 179.9607 46.0567 -76.9585 169.5581 168.7148 45.6996 -67.7838 -76.2254 160.7594 47.2761 46.0551 -76.9605 169.5553 -76.2266 160.7578 47.2736 168.7136 45.6979 -67.7863 -65.8854 113.7692 57.4084 -122.9369 171.8504 -8.4949 -65.8843 113.77 57.4101 -122.9356 171.852 -8.4937 163.2816 -15.4866 -16.4058 164.826 -0.028 179.8098 179.6195 -0.5427 163.2816 -15.4871 -16.4055 164.8259 -0.0275 179.8103 179.6196 -0.5426 75.9567 -105.2244 -105.2248 73.5941 -7.3943 173.0193 172.76 -6.8264 -7.3903 173.0225 172.764 -6.8231 0.137 -179.9759 179.7513 -0.3617 0.1364 -179.9762 179.7514 -0.3612 -0.107 179.8901 -179.9973 -0.0002 -0.1065 179.8903 -179.9972 -0.0004 0.0374 -179.8509 -179.9597 0.152 0.0371 -179.8513 -179.9596 0.152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 210 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 35 35 35 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= 61908 LenC2= 10087 LenP2D= 32566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.76D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00335 0.00613 0.00938 0.01124 0.01478 0.01529 0.01533 0.01575 0.01783 0.01790 0.01797 0.01924 0.01935 0.02022 0.02079 0.02124 0.02142 0.02175 0.02176 0.02316 0.02318 0.02794 0.02801 0.03172 0.03481 0.04288 0.04473 0.04845 0.05531 0.05719 0.07137 0.07878 0.08412 0.09328 0.09343 0.11185 0.12496 0.14282 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16042 0.17373 0.19574 0.21711 0.22000 0.22188 0.22217 0.23145 0.23904 0.24014 0.24174 0.24898 0.24994 0.24997 0.25000 0.25583 0.26071 0.27583 0.28009 0.30398 0.30763 0.31749 0.32157 0.32293 0.32322 0.32410 0.32644 0.32679 0.32680 0.32874 0.32885 0.34777 0.36758 0.36772 0.36781 0.36981 0.37589 0.37807 0.37809 0.38327 0.39308 0.41167 0.41500 0.43178 0.43557 0.43938 0.47347 0.47461 0.49895 0.50255 0.55842 0.60425 0.84993 1.01405 RFO step: Lambda=-1.71385697D-06. 1 2 3 0.00150964 0.00000274 0.00000000 0.00000435 0.00000424 0.00000424 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 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 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 2.39822 2.39822 2.69226 2.64799 2.69226 2.64799 2.94738 2.94738 2.09153 2.09153 2.86805 2.09547 2.07880 2.86805 2.09547 2.07880 2.82664 2.60905 2.82664 2.60905 2.93315 2.71283 2.07993 2.71283 2.07993 2.64856 2.64856 2.71751 2.05720 2.71751 2.05720 2.62346 2.05573 2.62346 2.05573 2.05353 2.05353 1.86494 1.86494 1.98259 1.89405 1.90863 1.90863 1.89405 1.87286 1.96142 1.89439 1.90491 1.89966 1.93457 1.86602 1.96142 1.89439 1.90491 1.89966 1.93457 1.86602 2.04382 2.21156 2.02768 2.04383 2.21156 2.02768 2.16372 2.06468 2.05449 2.16373 2.06468 2.05449 2.28552 2.01322 1.98445 2.28552 2.01322 1.98445 2.12301 1.88798 2.27219 2.12301 1.88798 2.27219 1.88413 2.18295 2.21610 1.88413 2.18295 2.21610 1.86268 2.21894 2.20157 1.86268 2.21894 2.20157 1.92505 2.01887 2.33926 1.92505 2.01887 2.33926 -3.13815 -0.00067 0.00034 3.14128 -3.13816 -0.00067 0.00034 3.14128 0.80076 -1.30116 2.95423 2.92751 0.82559 -1.20221 -1.31786 2.86341 0.83560 0.80075 -1.30117 2.95422 -1.31787 2.86340 0.83559 2.92750 0.82558 -1.20222 -1.25960 1.86460 0.83927 -2.31971 2.88680 -0.27219 -1.25960 1.86460 0.83927 -2.31971 2.88680 -0.27219 3.08561 -0.08212 -0.04045 3.07501 -0.00105 3.14043 3.12329 -0.01841 3.08558 -0.08211 -0.04048 3.07501 -0.00105 3.14043 3.12329 -0.01841 0.97434 -2.14267 -2.14263 1.02355 -0.04020 3.10650 3.10150 -0.03498 -0.04020 3.10650 3.10150 -0.03498 0.00074 3.13968 3.13775 -0.00649 0.00074 3.13968 3.13776 -0.00649 -0.00053 3.14043 -3.13940 0.00156 -0.00053 3.14043 -3.13940 0.00156 0.00011 -3.14066 -3.14086 0.00156 0.00011 -3.14066 -3.14086 0.00156 0.00003 0.00002 -0.00002 0.00014 -0.00002 0.00014 -0.00005 -0.00005 -0.00002 -0.00002 -0.00011 -0.00002 0.00002 -0.00011 -0.00002 0.00002 -0.00011 -0.00011 -0.00011 -0.00011 0.00031 -0.00011 -0.00005 -0.00011 -0.00005 -0.00001 -0.00001 -0.00009 0.00002 -0.00009 0.00002 -0.00003 0.00003 -0.00003 0.00003 0.00001 0.00001 -0.00012 -0.00012 -0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00004 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00003 0.00014 -0.00002 -0.00012 0.00014 -0.00002 -0.00012 -0.00007 0.00022 -0.00015 -0.00007 0.00022 -0.00015 -0.00022 0.00011 0.00011 -0.00022 0.00011 0.00011 -0.00010 0.00007 0.00003 -0.00010 0.00007 0.00003 0.00001 0.00006 -0.00006 0.00001 0.00006 -0.00006 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00004 -0.00002 -0.00003 0.00004 -0.00002 -0.00003 -0.00003 -0.00006 0.00002 0.00002 -0.00003 -0.00006 0.00002 0.00002 -0.00002 0.00001 -0.00005 -0.00003 0.00000 -0.00005 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00005 0.00001 0.00004 -0.00002 -0.00003 0.00000 -0.00005 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00005 0.00002 0.00002 0.00003 0.00003 0.00001 -0.00004 0.00000 -0.00005 0.00002 0.00002 0.00003 0.00003 -0.00004 0.00001 0.00001 0.00006 -0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00007 0.00003 0.00004 -0.00001 0.00007 0.00003 0.00004 -0.00001 -0.00006 -0.00003 -0.00001 0.00001 -0.00006 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00015 0.00015 0.00000 0.00012 0.00000 0.00012 0.00003 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00007 -0.00003 0.00000 0.00007 0.00000 -0.00007 0.00000 -0.00007 0.00018 -0.00015 -0.00001 -0.00015 -0.00001 0.00000 0.00000 0.00011 0.00005 0.00011 0.00005 0.00002 0.00006 0.00002 0.00006 0.00010 0.00010 0.00012 0.00012 0.00025 -0.00014 -0.00003 -0.00003 -0.00014 0.00009 0.00012 0.00004 -0.00004 -0.00005 -0.00015 0.00010 0.00012 0.00004 -0.00004 -0.00005 -0.00015 0.00010 0.00006 -0.00015 0.00009 0.00006 -0.00015 0.00009 0.00010 0.00022 -0.00031 0.00010 0.00022 -0.00031 -0.00051 0.00022 0.00029 -0.00051 0.00022 0.00029 -0.00011 -0.00005 0.00016 -0.00011 -0.00005 0.00016 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 -0.00013 0.00013 0.00000 -0.00013 0.00013 0.00000 -0.00047 -0.00079 0.00048 0.00034 -0.00047 -0.00079 0.00048 0.00034 -0.00018 -0.00021 -0.00033 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0.00002 0.00050 -0.00053 0.00002 0.00050 -0.00053 -0.00007 -0.00040 0.00047 -0.00007 -0.00040 0.00047 0.00021 -0.00014 -0.00006 0.00020 -0.00014 -0.00006 -0.00044 -0.00109 0.00020 0.00029 -0.00044 -0.00109 0.00020 0.00029 0.00009 0.00036 -0.00037 -0.00025 0.00002 -0.00071 0.00045 0.00073 0.00000 0.00013 0.00041 -0.00032 0.00049 0.00077 0.00004 -0.00022 0.00006 -0.00067 -0.00018 0.00010 -0.00044 -0.00016 0.00006 0.00033 -0.00015 0.00012 -0.00042 -0.00014 0.00008 0.00035 -0.00024 -0.00102 -0.00049 -0.00128 0.00088 0.00062 0.00117 0.00090 -0.00010 -0.00108 -0.00036 -0.00133 0.00088 0.00062 0.00116 0.00090 0.00000 0.00094 0.00076 0.00170 -0.00222 -0.00141 -0.00195 -0.00115 -0.00221 -0.00141 -0.00196 -0.00115 0.00155 0.00052 0.00083 -0.00020 0.00155 0.00052 0.00083 -0.00020 -0.00141 -0.00068 -0.00036 0.00036 -0.00141 -0.00068 -0.00037 0.00036 0.00074 0.00062 0.00002 -0.00009 0.00074 0.00062 0.00002 -0.00009 2.39805 2.39805 2.69223 2.64836 2.69223 2.64836 2.94724 2.94724 2.09146 2.09146 2.86782 2.09542 2.07884 2.86782 2.09542 2.07884 2.82643 2.60886 2.82643 2.60886 2.93441 2.71274 2.07977 2.71274 2.07977 2.64850 2.64850 2.71734 2.05728 2.71734 2.05728 2.62335 2.05583 2.62335 2.05583 2.05358 2.05358 1.86455 1.86455 1.98234 1.89394 1.90855 1.90855 1.89394 1.87354 1.96100 1.89440 1.90509 1.89964 1.93434 1.86655 1.96100 1.89440 1.90509 1.89964 1.93434 1.86654 2.04427 2.21174 2.02706 2.04427 2.21174 2.02706 2.16357 2.06589 2.05342 2.16357 2.06589 2.05342 2.28483 2.01366 1.98469 2.28483 2.01366 1.98469 2.12269 1.88821 2.27227 2.12270 1.88821 2.27227 1.88415 2.18346 2.21557 1.88415 2.18345 2.21557 1.86260 2.21854 2.20204 1.86260 2.21854 2.20204 1.92526 2.01873 2.33920 1.92526 2.01873 2.33920 -3.13860 -0.00176 0.00054 3.14157 -3.13860 -0.00176 0.00054 3.14157 0.80085 -1.30079 2.95386 2.92725 0.82561 -1.20292 -1.31741 2.86414 0.83560 0.80088 -1.30076 2.95389 -1.31738 2.86416 0.83563 2.92728 0.82564 -1.20289 -1.25977 1.86470 0.83883 -2.31987 2.88686 -0.27185 -1.25975 1.86472 0.83885 -2.31986 2.88687 -0.27183 3.08537 -0.08315 -0.04094 3.07373 -0.00016 3.14105 3.12446 -0.01751 3.08548 -0.08319 -0.04083 3.07368 -0.00017 3.14105 3.12446 -0.01751 0.97435 -2.14172 -2.14187 1.02525 -0.04242 3.10509 3.09955 -0.03613 -0.04242 3.10508 3.09955 -0.03614 0.00228 3.14020 3.13858 -0.00669 0.00229 3.14020 3.13858 -0.00669 -0.00193 3.13975 -3.13976 0.00192 -0.00193 3.13975 -3.13976 0.00192 0.00085 -3.14004 -3.14084 0.00146 0.00085 -3.14004 -3.14084 0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000066 0.006287 0.001510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.157370e-06 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 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 10 11 14 20 15 21 6 7 22 23 8 24 25 9 26 27 10 12 11 13 11 14 28 15 29 16 17 18 30 19 31 20 32 21 33 34 35 1.2691 1.2691 1.4247 1.4013 1.4247 1.4013 1.5597 1.5597 1.1068 1.1068 1.5177 1.1089 1.1001 1.5177 1.1089 1.1001 1.4958 1.3806 1.4958 1.3806 1.5522 1.4356 1.1007 1.4356 1.1007 1.4016 1.4016 1.438 1.0886 1.438 1.0886 1.3883 1.0878 1.3883 1.0878 1.0867 1.0867 -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 = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = -0.0001|-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 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 14 15 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 9 9 26 6 6 10 7 7 11 1 1 8 2 2 9 8 8 14 9 9 15 3 3 12 4 4 13 14 14 18 15 15 19 16 16 20 17 17 21 3 3 18 4 4 19 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 12 12 11 13 13 8 11 11 9 10 10 14 28 28 15 29 29 12 16 16 13 17 17 18 30 30 19 31 31 20 32 32 21 33 33 18 34 34 19 35 35 106.853 106.853 113.5943 108.5209 109.3563 109.3563 108.521 107.3072 112.3811 108.5406 109.1431 108.8422 110.8428 106.9151 112.3811 108.5406 109.1431 108.8422 110.8428 106.9151 117.1025 126.7133 116.1773 117.1026 126.7132 116.1773 123.9723 118.2975 117.7138 123.9723 118.2976 117.7138 130.9505 115.349 113.7005 130.9505 115.349 113.7006 121.6394 108.1734 130.1868 121.6393 108.1734 130.1868 107.9528 125.074 126.973 107.9528 125.074 126.973 106.7234 127.1357 126.1409 106.7234 127.1357 126.1409 110.2973 115.6727 134.03 110.2974 115.6726 134.03 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 14 14 21 21 15 15 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 24 24 25 25 5 5 26 26 27 27 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 1 1 8 8 8 8 28 28 9 9 29 29 3 3 12 12 4 4 13 13 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 3 3 3 3 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 20 20 15 15 21 21 6 6 6 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 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 16 18 34 13 17 19 35 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 12 10 12 10 12 11 13 11 13 11 13 1 11 1 11 14 28 14 28 2 10 2 10 15 29 15 29 2 9 2 9 3 16 3 16 4 17 4 17 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 3 34 3 34 4 35 4 -179.803 -0.0383 0.0197 179.982 -179.8031 -0.0384 0.0197 179.982 45.8801 -74.5508 169.2646 167.7337 47.3028 -68.8818 -75.508 164.0611 47.8765 45.8796 -74.5513 169.2641 -75.5084 164.0607 47.876 167.7333 47.3024 -68.8822 -72.1697 106.8336 48.0868 -132.9098 165.4015 -15.5952 -72.1699 106.8336 48.0867 -132.9098 165.4014 -15.5952 176.7924 -4.7053 -2.3174 176.1849 -0.06 179.9335 178.9515 -1.055 176.7907 -4.7048 -2.3191 176.1853 -0.0599 179.9335 178.9516 -1.055 55.8257 -122.7657 -122.7637 58.6449 -2.3034 177.9893 177.703 -2.0043 -2.3036 177.9891 177.7029 -2.0044 0.0424 179.8903 179.7801 -0.372 0.0424 179.8903 179.7802 -0.3719 -0.0301 179.9336 -179.8743 0.0894 -0.0301 179.9336 -179.8743 0.0894 0.0061 -179.9466 -179.9581 0.0892 0.0061 -179.9466 -179.9581 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 268.17949999999985 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0.89155 0.89165 0.18842 0.14119 0.16524 1.17419 0.81413 0.71376 0.72628 0.91931 0.89154 0.89165 0.18842 0.14119 0.16524 1.17435 0.81386 0.75550 0.36913 0.91961 0.86820 0.81633 -0.09632 -0.09341 0.04943 1.17435 0.81386 0.75550 0.36913 0.91961 0.86820 0.81633 -0.09631 -0.09343 0.04944 1.17453 0.81354 0.79061 0.40566 0.90544 0.81656 0.78510 0.15595 0.12049 0.12156 1.17453 0.81354 0.79061 0.40567 0.90544 0.81656 0.78510 0.15596 0.12049 0.12156 1.17433 0.81388 0.74988 0.59043 0.93029 0.89820 0.80535 0.08149 0.18529 0.22232 1.17433 0.81388 0.74988 0.59043 0.93030 0.89821 0.80535 0.08149 0.18529 0.22232 1.17442 0.81385 0.77488 0.33238 0.95582 0.75941 0.83377 -0.06816 -0.08493 0.15508 1.17442 0.81385 0.77488 0.33237 0.95582 0.75941 0.83377 -0.06817 -0.08494 0.15507 1.17431 0.81415 0.75195 0.52845 0.91069 0.91349 0.82282 0.06887 0.16424 0.24261 1.17431 0.81415 0.75195 0.52845 0.91069 0.91349 0.82282 0.06888 0.16424 0.24261 1.17434 0.81422 0.75539 0.47996 0.95401 0.87405 0.81649 0.16289 0.03218 0.20712 1.17434 0.81422 0.75539 0.47996 0.95401 0.87405 0.81649 0.16289 0.03218 0.20711 1.17445 0.81408 0.77713 0.44711 0.76517 0.92354 0.86484 0.04930 0.14523 0.21396 1.17445 0.81408 0.77713 0.44711 0.76517 0.92354 0.86484 0.04930 0.14523 0.21395 0.51325 0.26479 0.51325 0.26479 0.50952 0.25425 0.50529 0.20917 0.50952 0.25425 0.50529 0.20915 0.50415 0.22334 0.50415 0.22334 0.51600 0.20958 0.51600 0.20958 0.51567 0.21851 0.51567 0.21851 0.51899 0.21082 0.51899 0.21082 -0.0002 -5.5957 -0.0001 5.5957 -74.9960 -126.5334 -126.7406 -0.0004 -1.2951 -0.0002 34.4273 -17.1100 -17.3173 -0.0004 -1.2951 -0.0002 -0.0082 -54.8224 -0.0062 -0.0035 -36.9395 -0.0023 -0.0050 -8.8800 -0.0020 23.8635 -7168.5786 -1552.2100 -407.5638 0.0290 197.7619 0.0349 -0.0011 100.8811 -0.0055 -1559.5701 -1718.9393 -347.1710 -0.0025 -47.8681 0.0166 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 0 268.17949999999985 AuxInfo=1/0/N:5,18,19,6,7,16,17,20,21,12,13,8,9,14,15,10,11,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1OOCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s2s9s10;s8;s9;s3s12;s4s13;s14;s15;s16;s17;s3s18;s4s19;s5;s5;s6;s6;s7;s7;s12;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.947309 0.000000 5.250305 6.541827 0.000000 6.541842 5.250305 7.734097 0.000000 4.385031 4.385022 3.868886 3.868880 0.000000 3.763173 3.879568 3.060223 5.083672 1.559688 0.000000 3.879587 3.763174 5.083682 3.060218 1.559688 2.610097 0.000000 2.443248 3.566894 3.092819 5.864780 2.557090 1.517705 2.974461 0.000000 3.566906 2.443249 5.864784 3.092817 2.557090 2.974457 1.517705 3.216496 0.000000 1.269083 2.426387 4.567335 5.615100 3.236974 2.570862 2.911317 1.495793 2.608839 0.000000 2.426387 1.269083 5.615103 4.567334 3.236976 2.911317 2.570863 2.608839 1.495793 1.552158 0.000000 2.820577 4.710356 2.497261 7.098708 3.585396 2.591322 4.101733 1.380650 4.528078 2.442476 3.848534 0.000000 4.710367 2.820579 7.098709 2.497260 3.585394 4.101726 2.591322 4.528077 1.380650 3.848535 2.442476 5.869672 0.000000 4.238341 6.037252 1.424680 7.951329 4.169776 3.231547 5.030372 2.562248 5.676937 3.844058 5.160785 1.435570 7.002755 0.000000 6.037265 4.238343 7.951329 1.424680 4.169773 5.030363 3.231544 5.676934 2.562247 5.160784 3.844058 7.002755 1.435570 8.022301 0.000000 5.137272 7.238558 2.289025 9.283611 5.517946 4.632361 6.328452 3.872278 7.005684 5.000793 6.418421 2.573301 8.350374 1.401557 9.382591 0.000000 7.238571 5.137276 9.283611 2.289025 5.517944 6.328443 4.632358 7.005681 3.872277 6.418421 5.000793 8.350373 2.573301 9.382591 1.401557 10.751410 0.000000 6.439767 8.304914 2.289205 9.867864 6.027408 5.233656 7.070649 4.837571 7.874659 6.138311 7.444708 3.708659 9.180370 2.296698 10.098149 1.438044 11.457906 0.000000 8.304928 6.439770 9.867863 2.289205 6.027404 7.070640 5.233652 7.874655 4.837569 7.444707 6.138311 9.180369 3.708659 10.098148 2.296698 11.457906 1.438044 12.054536 0.000000 6.457217 7.909668 1.401256 8.992092 5.159792 4.444666 6.399493 4.446811 7.252146 5.892003 7.002881 3.639688 8.483546 2.269533 9.291560 2.268085 10.619894 1.388273 11.140143 0.000000 7.909683 6.457217 8.992092 1.401256 5.159786 6.399482 4.444661 7.252142 4.446808 7.002879 5.892002 8.483545 3.639688 9.291559 2.269533 10.619895 2.268085 11.140143 1.388273 10.207027 0.000000 5.336498 4.823386 4.467834 3.480282 1.106789 2.180435 2.191325 3.484978 2.932328 4.128835 3.821553 4.547330 3.589680 5.009207 3.888548 6.357673 5.117764 6.708523 5.496538 5.682285 4.627566 0.000000 4.823392 5.336489 3.480290 4.467832 1.106789 2.191326 2.180436 2.932326 3.484978 3.821547 4.128834 3.589679 4.547330 3.888551 5.009207 5.117766 6.357673 5.496543 6.708522 4.627574 5.682283 1.782924 0.000000 3.984822 3.306329 3.927931 4.964136 2.182226 1.108876 2.963403 2.149440 2.791210 2.747211 2.612318 3.347299 3.670492 4.088830 4.662648 5.465916 5.844869 6.079183 6.709533 5.277157 6.230432 2.415641 3.082421 0.000000 4.589313 4.865359 2.289845 5.858594 2.183582 1.100055 3.537959 2.168324 4.042635 3.491480 3.977632 2.750881 5.104253 2.877223 5.927277 4.211648 7.191041 4.549836 7.839773 3.592051 7.104912 2.560754 2.438492 1.774698 0.000000 3.306355 3.984828 4.964153 3.927926 2.182227 2.963408 1.108876 2.791220 2.149440 2.612321 2.747211 3.670507 3.347299 4.662665 4.088827 5.844885 5.465913 6.709550 6.079178 6.230449 5.277151 3.082420 2.415640 3.532622 3.859975 0.000000 4.865381 4.589315 5.858607 2.289839 2.183582 3.537958 1.100055 4.042640 2.168323 3.977633 3.491480 5.104262 2.750880 5.927289 2.877219 7.191053 4.211643 7.839786 4.549829 7.104925 3.592044 2.438488 2.560757 3.859968 4.349300 1.774699 0.000000 2.374564 4.816249 3.438329 7.682750 4.443737 3.535958 4.658179 2.102097 4.950729 2.535782 4.080029 1.100652 6.284827 2.131321 7.495177 2.783330 8.822611 4.141587 9.721884 4.394463 9.081144 5.460831 4.463607 4.177756 3.824785 4.040296 5.661659 0.000000 4.816256 2.374567 7.682749 3.438329 4.443737 4.658172 3.535958 4.950727 2.102098 4.080031 2.535783 6.284826 1.100652 7.495176 2.131321 8.822609 2.783331 9.721883 4.141587 9.081143 4.394463 4.463610 5.460831 4.040282 5.661649 4.177756 3.824784 6.605272 0.000000 5.087495 7.470842 3.338586 9.884427 6.241455 5.347305 6.856590 4.339425 7.447709 5.219474 6.726219 2.960629 8.807144 2.214267 9.910551 1.088623 11.277034 2.266309 12.045420 3.323881 11.246794 7.158993 5.883636 6.136530 5.078404 6.246621 7.746039 2.743168 9.215212 0.000000 7.470853 5.087500 9.884426 3.338586 6.241453 6.856582 5.347303 7.447707 4.339425 6.726221 5.219476 8.807144 2.960629 9.910550 2.214267 11.277033 1.088623 12.045420 2.266310 11.246793 3.323882 5.883636 7.158994 6.246607 7.746028 6.136528 5.078399 9.215214 2.743170 11.755977 0.000000 7.396101 9.353248 3.337383 10.910933 7.083348 6.317892 8.123819 5.906879 8.953291 7.173142 8.510139 4.732229 10.264009 3.350686 11.172608 2.267203 12.534829 1.087845 13.109417 2.211806 12.168819 7.744914 6.502066 7.153499 5.606862 7.729722 8.866139 5.050180 10.806060 2.749522 13.130784 0.000000 9.353262 7.396104 10.910932 3.337383 7.083344 8.123809 6.317888 8.953287 5.906878 8.510138 7.173142 10.264008 4.732229 11.172607 3.350686 12.534828 2.267203 13.109417 1.087845 12.168818 2.211806 6.502061 7.744914 7.729705 8.866126 7.153493 5.606855 10.806061 5.050180 13.130785 2.749522 14.160777 0.000000 7.352731 8.561122 2.112763 9.205271 5.481566 4.897546 6.850629 5.187672 7.754070 6.672431 7.645054 4.564197 8.907144 3.272730 9.597039 3.346531 10.884518 2.281502 11.306348 1.086681 10.337345 5.817909 4.911435 5.672714 3.922863 6.810089 7.457774 5.402313 9.546671 4.385750 11.550298 2.786831 12.298322 0.000000 8.561139 7.352731 9.205270 2.112762 5.481558 6.850618 4.897540 7.754065 5.187670 7.645050 6.672429 8.907143 4.564196 9.597039 3.272730 10.884519 3.346531 11.306349 2.281502 10.337345 1.086681 4.911425 5.817907 6.810072 7.457760 5.672707 3.922855 9.546672 5.402313 11.550299 4.385750 12.298324 2.786831 10.393748 0.000000 0.6986157 0.1361040 0.1187365 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= 227 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 61908 LenC2= 10032 LenP2D= 32239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.42D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -955.451952805404 -955.556031610765 -0.104078805361 -955.672053201472 -0.116021590707 -953.950712336300 1.721340865172 -955.581762378922 -1.631050042623 -955.760178380315 -0.178416001393 -955.779422306260 -0.019243925945 -955.783797463993 -0.004375157733 -955.783903464928 -0.000106000935 -955.783916091150 -0.000012626222 -955.783858751405 0.000057339745 -955.783858248671 0.000000502734 -955.783859324349 -0.000001075678 -955.783859348171 -0.000000023822 -955.783859421952 -0.000000073780 -955.783859424916 -0.000000002964 -955.783859425104 -0.000000000188 -955.783859425151 -0.000000000047 -955.783859425 18 9.523757101273e+02 -5.309281404178e+03 1.861996861459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.32781788e-05 -2.20151529e+00 -4.31171155e-05 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 8 8 8 8 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 0.017040305 0.062295202 0.059009989 -0.017038406 0.062297110 -0.059006643 0.006270022 -0.001484690 0.000616874 -0.006277552 -0.001485431 -0.000619295 -0.000000051 -0.013162726 -0.000000341 0.008666990 -0.010825903 -0.020288891 -0.008664400 -0.010827119 0.020291188 -0.022507081 0.003175194 -0.005059230 0.022511945 0.003177242 0.005058069 -0.011829291 -0.056212156 -0.050829450 0.011826468 -0.056212767 0.050826681 0.033678252 0.007381165 0.011933792 -0.033678954 0.007386228 -0.011935768 -0.021631365 0.009141492 0.001602887 0.021627678 0.009142532 -0.001602534 0.008687269 -0.007251134 -0.001319388 -0.008685907 -0.007252206 0.001319406 0.003558330 0.007411453 0.003615816 -0.003558281 0.007410617 -0.003615041 -0.006114966 -0.004331892 -0.002633448 0.006113240 -0.004332863 0.002633767 0.000170265 0.001266184 0.000205450 -0.000169948 0.001266271 -0.000205490 -0.002600503 0.001600898 0.003394424 -0.007877177 0.006086243 0.004246602 0.002600824 0.001600519 -0.003395123 0.007881722 0.006086276 -0.004244726 -0.004492074 -0.002473616 -0.003019591 0.004492369 -0.002474426 0.003019507 0.002494179 0.009307780 0.004379005 -0.002493774 0.009307193 -0.004379036 0.009515028 -0.004612098 -0.000843030 -0.009514822 -0.004612376 0.000843056 0.003786767 -0.013893826 -0.005531825 -0.003787100 -0.013894372 0.005532339 0.062297110 0.018313480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.806005096221 -955.806147995164 -0.000142898944 -955.806140148553 0.000007846611 -955.806149825603 -0.000009677049 -955.806206985218 -0.000057159616 -955.806206597613 0.000000387605 -955.806207358157 -0.000000760544 -955.806207462205 -0.000000104048 -955.806207554066 -0.000000091861 -955.806207557180 -0.000000003114 -955.806207557282 -0.000000000102 -955.806207557315 -0.000000000033 -955.806207557333 -0.000000000018 -955.806207557 13 9.512783445749e+02 -5.262639116346e+03 1.839361375071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 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 -18.845608 -18.845607 -18.753498 -18.753496 -9.982803 -9.982729 -9.980466 -9.980461 -9.976393 -9.976391 -9.930349 -9.930344 -9.929548 -9.929545 -9.929144 -9.929142 -9.925331 -9.925327 -9.903690 -9.901728 -9.901725 -1.032701 -1.032691 -0.955946 -0.932549 -0.770905 -0.756768 -0.751404 -0.746758 -0.722180 -0.694172 -0.673666 -0.631033 -0.628774 -0.575299 -0.564897 -0.561331 -0.550246 -0.530986 -0.512639 -0.505678 -0.479318 -0.460289 -0.456622 -0.441262 -0.420718 -0.416937 -0.413067 -0.409956 -0.404879 -0.388220 -0.387417 -0.383870 -0.379178 -0.373518 -0.370507 -0.362828 -0.352269 -0.348406 -0.340106 -0.339728 -0.330176 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1.805788 1.681794 2.705724 2.506693 2.504791 2.082333 1.959872 2.311399 2.353402 2.272677 2.910736 1.833463 2.409167 2.192021 2.094748 2.954966 2.508700 2.840558 2.439761 2.032920 2.516349 2.666578 2.574049 2.671405 2.471670 2.625083 2.648047 2.799068 2.686575 2.821258 2.610706 2.664031 2.856483 2.712779 2.910229 2.383402 2.767023 2.892150 2.766092 3.016102 2.878638 3.007005 2.908314 2.966096 2.980465 2.956556 2.834004 2.712942 2.726122 3.023116 2.685813 2.838057 2.844810 2.810790 2.818551 2.789719 2.938717 2.794616 2.789815 2.987350 2.951843 2.910610 2.975969 5.095732 5.360334 5.210432 5.362630 57.411073 57.400105 57.402223 57.404646 57.415076 57.406481 57.407909 57.399507 57.409368 57.395628 57.386770 57.396152 57.379676 57.386317 57.386211 57.396298 57.398826 105.845077 105.844751 105.845110 105.841204 9.512783445749D+02 PT2949.100S Mon Mar 5 21:58:06 2018 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 O O O O C C 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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 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 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 1.13257 0.85911 0.97987 0.86945 1.28266 1.08106 0.99077 0.40936 0.27838 0.31069 1.13257 0.85911 0.97987 0.86945 1.28266 1.08106 0.99077 0.40936 0.27838 0.31069 1.13240 0.85926 0.95814 0.89669 1.16151 1.05866 1.19611 0.31780 0.24821 0.42025 1.13240 0.85926 0.95814 0.89669 1.16151 1.05867 1.19611 0.31780 0.24821 0.42026 1.17434 0.81422 0.72739 0.61494 0.87883 0.87564 0.88370 0.13877 0.15716 0.12531 1.17422 0.81414 0.71633 0.71832 0.91378 0.88404 0.88943 0.19200 0.14046 0.16164 1.17422 0.81414 0.71633 0.71832 0.91378 0.88404 0.88943 0.19200 0.14045 0.16164 1.17440 0.81389 0.75328 0.40748 0.90326 0.86785 0.80465 -0.08692 -0.10027 0.08445 1.17440 0.81389 0.75328 0.40748 0.90326 0.86785 0.80464 -0.08692 -0.10028 0.08446 1.17461 0.81363 0.78612 0.43751 0.90471 0.83350 0.72987 0.13770 0.08874 0.15651 1.17461 0.81363 0.78612 0.43751 0.90471 0.83349 0.72987 0.13770 0.08874 0.15651 1.17435 0.81389 0.75186 0.59432 0.92041 0.90333 0.79567 0.06955 0.15874 0.22194 1.17435 0.81389 0.75186 0.59432 0.92041 0.90333 0.79566 0.06955 0.15874 0.22194 1.17445 0.81386 0.77312 0.35593 0.95126 0.75711 0.82744 -0.05760 -0.06962 0.14955 1.17445 0.81386 0.77312 0.35593 0.95126 0.75711 0.82744 -0.05760 -0.06962 0.14956 1.17435 0.81415 0.75318 0.53752 0.89617 0.90868 0.81995 0.06486 0.15856 0.24194 1.17435 0.81415 0.75318 0.53752 0.89617 0.90868 0.81995 0.06486 0.15857 0.24194 1.17436 0.81423 0.75468 0.49235 0.94343 0.86980 0.81600 0.16283 0.03443 0.19840 1.17436 0.81423 0.75468 0.49235 0.94343 0.86980 0.81600 0.16284 0.03443 0.19841 1.17448 0.81411 0.77673 0.46170 0.75124 0.91746 0.86289 0.04936 0.14362 0.20973 1.17448 0.81411 0.77673 0.46170 0.75123 0.91746 0.86289 0.04936 0.14362 0.20973 0.51388 0.26255 0.51388 0.26255 0.51121 0.25314 0.51200 0.22068 0.51121 0.25314 0.51200 0.22068 0.50404 0.21627 0.50404 0.21627 0.50977 0.22294 0.50977 0.22294 0.50945 0.23089 0.50945 0.23089 0.50957 0.22538 0.50957 0.22538 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 O O O O 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 -0.193923 -0.193921 -0.249032 -0.249033 -0.390289 -0.604366 -0.604365 0.377938 0.377938 -0.062893 -0.062898 -0.404081 -0.404081 0.324492 0.324492 -0.369369 -0.369369 -0.260528 -0.260528 -0.161320 -0.161320 0.223566 0.223566 0.235659 0.267315 0.235659 0.267315 0.279692 0.279692 0.267289 0.267289 0.259659 0.259659 0.265049 0.265049 0.00000 -3.71527135e-05 -2.69205544e+00 -7.32184267e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -6.8425 0.0000 6.8425 -72.0507 -131.5865 -124.6418 -0.0008 0.0868 -0.0001 37.3757 -22.1602 -15.2155 -0.0008 0.0868 -0.0001 -0.0081 -84.1709 -0.0037 -0.0042 -62.4160 -0.0010 -0.0033 -3.9393 -0.0022 23.6309 -7238.8186 -1772.9571 -374.5102 0.0150 260.8352 0.0238 -0.0038 111.5227 -0.0053 -1584.1245 -1739.7117 -351.2181 -0.0016 -58.9631 0.0113 0 -955.8062076 5.14E-9 9.489E-5 27.7878914,-16.4755688,-11.3123226,-0.0006133,0.0645079,-0.0000404 C01 [X(C17H14O4)] -0.0000372 -2.6920554 -0.0000073 @ 0.000126296 -0.000021972 0.000002535 -0.000126315 -0.000021434 -0.000001242 -0.000274537 -0.000003061 0.000084406 0.000274331 -0.000003000 -0.000084487 0.000000017 -0.000066353 -0.000000149 0.000009034 -0.000015197 -0.000075804 -0.000008992 -0.000015080 0.000076029 -0.000135812 -0.000144279 -0.000118777 0.000135540 -0.000143389 0.000119407 0.000257679 -0.000007405 0.000307940 -0.000257364 -0.000010467 -0.000309846 0.000013526 0.000159578 0.000077537 -0.000013514 0.000159748 -0.000077482 0.000022226 0.000030766 -0.000185334 -0.000022235 0.000030784 0.000185208 -0.000068941 -0.000094112 0.000086222 0.000068984 -0.000094197 -0.000086142 -0.000045816 0.000025612 -0.000087878 0.000045805 0.000025533 0.000087905 0.000139078 0.000059207 0.000041632 -0.000139173 0.000059167 -0.000041636 -0.000005652 0.000067370 -0.000021451 0.000005664 0.000067412 0.000021425 -0.000017972 0.000024840 0.000057483 0.000059356 -0.000003978 0.000045942 0.000018011 0.000024863 -0.000057516 -0.000059208 -0.000003846 -0.000045934 -0.000025770 -0.000058376 0.000018744 0.000025768 -0.000058450 -0.000018733 0.000057976 -0.000012514 0.000022079 -0.000057957 -0.000012539 -0.000022082 0.000037002 0.000038309 0.000022977 -0.000037010 0.000038295 -0.000022971 0.000005851 -0.000010917 0.000002394 -0.000005876 -0.000010920 -0.000002401 268.17949999999985 AuxInfo=1/0/N:5,18,19,6,7,16,17,20,21,12,13,8,9,14,15,10,11,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1OOCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s2s9s10;s8;s9;s3s12;s4s13;s14;s15;s16;s17;s3s18;s4s19;s5;s5;s6;s6;s7;s7;s12;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000264851 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:5,18,19,6,7,16,17,20,21,12,13,8,9,14,15,10,11,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1OOCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s2s9s10;s8;s9;s3s12;s4s13;s14;s15;s16;s17;s3s18;s4s19;s5;s5;s6;s6;s7;s7;s12;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7828.inp" -scrdir="/scratch/" chk=000264851-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 000264851 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 16 16 16 16 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 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 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 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 (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| 0.000301 0.000097 0.023816 0.009241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.759030e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.1932362070 238 560 238 74 74 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 35 35 35 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 0 268.17949999999985 AuxInfo=1/0/N:5,18,19,6,7,16,17,20,21,12,13,8,9,14,15,10,11,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1OOCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s2s9s10;s8;s9;s3s12;s4s13;s14;s15;s16;s17;s3s18;s4s19;s5;s5;s6;s6;s7;s7;s12;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.947309 0.000000 5.250304 6.541826 0.000000 6.541842 5.250304 7.734096 0.000000 4.385031 4.385022 3.868886 3.868879 0.000000 3.763173 3.879567 3.060223 5.083671 1.559688 0.000000 3.879587 3.763173 5.083682 3.060217 1.559688 2.610097 0.000000 2.443248 3.566894 3.092819 5.864780 2.557090 1.517705 2.974462 0.000000 3.566906 2.443248 5.864784 3.092816 2.557089 2.974456 1.517705 3.216496 0.000000 1.269083 2.426387 4.567334 5.615099 3.236974 2.570861 2.911317 1.495792 2.608839 0.000000 2.426387 1.269083 5.615103 4.567332 3.236975 2.911316 2.570863 2.608838 1.495793 1.552158 0.000000 2.820577 4.710356 2.497260 7.098707 3.585395 2.591322 4.101733 1.380650 4.528078 2.442475 3.848534 0.000000 4.710367 2.820579 7.098709 2.497259 3.585394 4.101725 2.591322 4.528077 1.380650 3.848535 2.442476 5.869672 0.000000 4.238341 6.037252 1.424679 7.951328 4.169776 3.231547 5.030373 2.562248 5.676937 3.844058 5.160785 1.435571 7.002756 0.000000 6.037265 4.238342 7.951328 1.424680 4.169772 5.030362 3.231544 5.676934 2.562247 5.160784 3.844058 7.002755 1.435570 8.022300 0.000000 5.137272 7.238558 2.289025 9.283611 5.517947 4.632361 6.328453 3.872278 7.005684 5.000792 6.418421 2.573301 8.350374 1.401557 9.382591 0.000000 7.238571 5.137276 9.283611 2.289026 5.517944 6.328443 4.632358 7.005681 3.872277 6.418422 5.000793 8.350374 2.573301 9.382591 1.401558 10.751410 0.000000 6.439767 8.304914 2.289205 9.867864 6.027409 5.233657 7.070650 4.837571 7.874659 6.138311 7.444708 3.708659 9.180370 2.296698 10.098149 1.438044 11.457907 0.000000 8.304928 6.439769 9.867863 2.289204 6.027403 7.070639 5.233651 7.874655 4.837569 7.444707 6.138310 9.180368 3.708658 10.098148 2.296698 11.457906 1.438044 12.054536 0.000000 6.457216 7.909667 1.401257 8.992092 5.159793 4.444667 6.399494 4.446811 7.252147 5.892003 7.002882 3.639688 8.483546 2.269533 9.291560 2.268085 10.619895 1.388273 11.140143 0.000000 7.909683 6.457217 8.992091 1.401256 5.159786 6.399482 4.444660 7.252142 4.446808 7.002878 5.892001 8.483544 3.639687 9.291559 2.269533 10.619894 2.268085 11.140143 1.388273 10.207028 0.000000 5.336498 4.823386 4.467834 3.480281 1.106790 2.180435 2.191326 3.484979 2.932329 4.128835 3.821553 4.547330 3.589680 5.009207 3.888548 6.357673 5.117764 6.708523 5.496538 5.682285 4.627566 0.000000 4.823393 5.336488 3.480290 4.467831 1.106789 2.191326 2.180436 2.932327 3.484978 3.821547 4.128834 3.589679 4.547330 3.888551 5.009206 5.117766 6.357673 5.496544 6.708522 4.627575 5.682282 1.782924 0.000000 3.984822 3.306329 3.927930 4.964135 2.182226 1.108875 2.963403 2.149440 2.791210 2.747211 2.612319 3.347299 3.670492 4.088830 4.662648 5.465916 5.844870 6.079183 6.709533 5.277157 6.230432 2.415641 3.082421 0.000000 4.589313 4.865359 2.289845 5.858594 2.183582 1.100056 3.537959 2.168324 4.042636 3.491480 3.977632 2.750881 5.104253 2.877223 5.927277 4.211648 7.191042 4.549836 7.839773 3.592051 7.104912 2.560754 2.438492 1.774698 0.000000 3.306355 3.984827 4.964152 3.927926 2.182227 2.963407 1.108876 2.791220 2.149440 2.612321 2.747211 3.670506 3.347299 4.662665 4.088827 5.844885 5.465913 6.709549 6.079178 6.230450 5.277151 3.082421 2.415640 3.532622 3.859975 0.000000 4.865381 4.589315 5.858606 2.289839 2.183581 3.537958 1.100055 4.042641 2.168324 3.977633 3.491480 5.104262 2.750880 5.927289 2.877219 7.191053 4.211644 7.839786 4.549829 7.104925 3.592044 2.438488 2.560756 3.859968 4.349301 1.774699 0.000000 2.374563 4.816249 3.438329 7.682749 4.443737 3.535958 4.658179 2.102097 4.950729 2.535782 4.080029 1.100652 6.284827 2.131321 7.495177 2.783331 8.822611 4.141587 9.721883 4.394464 9.081143 5.460831 4.463608 4.177756 3.824785 4.040296 5.661659 0.000000 4.816256 2.374567 7.682748 3.438329 4.443736 4.658171 3.535957 4.950726 2.102097 4.080030 2.535783 6.284825 1.100652 7.495175 2.131321 8.822609 2.783332 9.721882 4.141588 9.081143 4.394464 4.463610 5.460831 4.040283 5.661649 4.177756 3.824785 6.605272 0.000000 5.087494 7.470842 3.338585 9.884427 6.241454 5.347305 6.856590 4.339425 7.447709 5.219473 6.726219 2.960628 8.807144 2.214267 9.910550 1.088622 11.277034 2.266309 12.045420 3.323881 11.246794 7.158993 5.883636 6.136530 5.078403 6.246621 7.746039 2.743168 9.215211 0.000000 7.470853 5.087500 9.884426 3.338586 6.241453 6.856581 5.347303 7.447707 4.339425 6.726221 5.219475 8.807143 2.960629 9.910550 2.214267 11.277033 1.088622 12.045420 2.266310 11.246794 3.323881 5.883636 7.158994 6.246607 7.746028 6.136528 5.078400 9.215213 2.743170 11.755977 0.000000 7.396101 9.353248 3.337383 10.910933 7.083348 6.317893 8.123819 5.906879 8.953291 7.173141 8.510139 4.732229 10.264009 3.350686 11.172608 2.267203 12.534829 1.087845 13.109417 2.211806 12.168819 7.744914 6.502066 7.153498 5.606862 7.729721 8.866139 5.050180 10.806060 2.749522 13.130784 0.000000 9.353263 7.396104 10.910932 3.337383 7.083344 8.123808 6.317888 8.953288 5.906878 8.510138 7.173141 10.264008 4.732229 11.172607 3.350687 12.534829 2.267203 13.109417 1.087845 12.168819 2.211807 6.502061 7.744914 7.729706 8.866126 7.153494 5.606856 10.806061 5.050181 13.130785 2.749522 14.160777 0.000000 7.352731 8.561122 2.112763 9.205271 5.481566 4.897546 6.850630 5.187672 7.754070 6.672430 7.645054 4.564197 8.907144 3.272729 9.597039 3.346530 10.884519 2.281502 11.306348 1.086681 10.337345 5.817909 4.911436 5.672713 3.922863 6.810089 7.457774 5.402313 9.546671 4.385749 11.550298 2.786831 12.298323 0.000000 8.561138 7.352730 9.205270 2.112763 5.481558 6.850618 4.897539 7.754065 5.187669 7.645050 6.672428 8.907142 4.564196 9.597038 3.272730 10.884519 3.346531 11.306349 2.281502 10.337345 1.086681 4.911425 5.817906 6.810072 7.457760 5.672707 3.922855 9.546671 5.402313 11.550298 4.385750 12.298323 2.786832 10.393748 0.000000 C17H14O4 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 0 268.17949999999985 AuxInfo=1/0/N:5,18,19,6,7,16,17,20,21,12,13,8,9,14,15,10,11,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:35O1O1OOCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s2s9s10;s8;s9;s3s12;s4s13;s14;s15;s16;s17;s3s18;s4s19;s5;s5;s6;s6;s7;s7;s12;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6986159 0.1361040 0.1187365 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= 61908 LenC2= 10032 LenP2D= 32239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.42D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -955.478057169682 -955.493149589263 -0.015092419581 -955.159676117745 0.333473471518 -955.584042806387 -0.424366688642 -955.742985031176 -0.158942224789 -955.794623884629 -0.051638853452 -955.803033707051 -0.008409822422 -955.805880450082 -0.002846743030 -955.806107275284 -0.000226825202 -955.806122859468 -0.000015584185 -955.806126646771 -0.000003787303 -955.806216267200 -0.000089620428 -955.806215748879 0.000000518321 -955.806216580695 -0.000000831816 -955.806216708329 -0.000000127635 -955.806216763194 -0.000000054865 -955.806216764413 -0.000000001218 -955.806216764639 -0.000000000226 -955.806216764662 -0.000000000024 -955.806216764685 -0.000000000023 -955.806216765 20 9.512783353205e+02 -5.262639216997e+03 1.839361428705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295831. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 1.55D+03 2.64D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 3.34D+02 3.23D+00. 105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.46D+00 1.19D-01. 105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 6.98D-04 2.40D-03. 83 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 9.77D-08 4.23D-05. 11 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 8.95D-12 2.80D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.99D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 517 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.515 0.000 205.548 -14.214 0.000 111.574 772.785 -0.001 495.667 -37.120 0.000 212.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2880.300S Mon Mar 5 22:10:16 2018 -18.84561 -18.84561 -18.75350 -18.75350 -9.98281 -9.98273 -9.98046 -9.98046 -9.97639 -9.97639 -9.93035 -9.93035 -9.92955 -9.92954 -9.92914 -9.92914 -9.92533 -9.92533 -9.90368 -9.90172 -9.90172 -1.03270 -1.03269 -0.95595 -0.93255 -0.77090 -0.75677 -0.75140 -0.74676 -0.72218 -0.69417 -0.67366 -0.63103 -0.62877 -0.57530 -0.56490 -0.56133 -0.55025 -0.53099 -0.51264 -0.50568 -0.47932 -0.46029 -0.45662 -0.44126 -0.42072 -0.41694 -0.41307 -0.40996 -0.40488 -0.38822 -0.38742 -0.38387 -0.37918 -0.37352 -0.37051 -0.36283 -0.35227 -0.34841 -0.34011 -0.33973 -0.33018 -0.32154 -0.30250 -0.29985 -0.28796 -0.27833 -0.27748 -0.26655 -0.26562 -0.22845 -0.20500 -0.20195 -0.18410 -0.12135 -0.10625 -0.04868 -0.02958 -0.00457 0.00832 0.04411 0.04811 0.05603 0.05613 0.09450 0.09748 0.09917 0.10459 0.11177 0.11253 0.11294 0.12108 0.12468 0.12786 0.12946 0.13288 0.14917 0.15115 0.15975 0.16738 0.17900 0.18425 0.18483 0.19525 0.20203 0.20520 0.21920 0.22214 0.23024 0.23337 0.24357 0.24664 0.24806 0.25968 0.27809 0.28318 0.28409 0.28584 0.28896 0.29861 0.30349 0.30587 0.30904 0.30966 0.31357 0.32780 0.33262 0.33392 0.34026 0.34288 0.34750 0.35467 0.35853 0.36897 0.37563 0.38052 0.38241 0.38591 0.39179 0.39809 0.39809 0.40288 0.40294 0.41835 0.42501 0.43542 0.45668 0.45972 0.47518 0.48103 0.48965 0.49765 0.50114 0.52713 0.53577 0.55547 0.55848 0.56967 0.57533 0.57981 0.58500 0.59040 0.59976 0.59980 0.61026 0.62242 0.62580 0.64164 0.66576 0.71308 0.73506 0.73836 0.75530 0.77412 0.77602 0.79661 0.81132 0.84483 0.84826 0.85581 0.85610 0.87630 0.88539 0.88673 0.89454 0.92422 0.94314 0.95512 0.95514 1.01634 1.02048 1.04354 1.04440 1.05613 1.07591 1.09951 1.10275 1.12209 1.12342 1.13983 1.14030 1.18196 1.18450 1.19759 1.19781 1.23594 1.23640 1.34840 1.34883 1.38020 1.38311 1.39787 1.51379 1.68235 1.70913 1.72016 1.72276 22.27905 22.39535 22.41450 22.41997 22.48550 22.51212 22.54817 22.58046 22.59054 22.62580 22.65115 22.65210 22.68236 22.70250 22.70287 22.76489 22.76723 41.48877 41.49125 41.54035 41.56340 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 O O O O 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 -0.193918 -0.193917 -0.249031 -0.249032 -0.390405 -0.604208 -0.604208 0.377849 0.377849 -0.062892 -0.062897 -0.404060 -0.404061 0.324491 0.324491 -0.369376 -0.369376 -0.260534 -0.260534 -0.161318 -0.161317 0.223577 0.223577 0.235629 0.267300 0.235629 0.267301 0.279698 0.279698 0.267290 0.267290 0.259661 0.259661 0.265046 0.265046 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 O O O O C C C C C C C C C C C C C C C C C -0.193918 -0.193917 -0.249031 -0.249032 0.056748 -0.101279 -0.101278 0.377849 0.377849 -0.062892 -0.062897 -0.124362 -0.124362 0.324491 0.324491 -0.102085 -0.102085 -0.000873 -0.000873 0.103728 0.103729 0.00000 -1.49045694e-05 2.69205585e+00 -9.50279196e-06 4.07515318e+02 -9.42247929e-05 2.05547822e+02 -1.42136909e+01 -2.54569324e-06 1.11574172e+02 -0.0009 -0.0007 -0.0006 2.4320 5.6500 12.9881 26.6801 33.4787 48.8802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5797 30.4844 48.8668 63.1883 75.8839 100.3446 103.7754 106.8831 173.2245 186.6324 193.3106 231.1885 250.9360 264.3601 331.6821 334.2991 344.4789 345.1503 404.3467 460.5553 466.6374 517.9196 584.5157 585.0475 598.3871 609.0602 661.4162 662.8004 691.0476 697.9559 738.4385 738.5056 743.3114 744.5511 787.6534 790.9983 817.0423 819.6335 868.4837 868.4876 871.2552 872.2337 881.4481 886.8875 887.2188 908.0721 935.6858 949.4057 951.8919 1015.8542 1017.3623 1036.7704 1048.2817 1049.3208 1057.1246 1065.7638 1111.6492 1133.4267 1133.4989 1161.4883 1188.4952 1191.3333 1231.2727 1245.7146 1267.8768 1274.5804 1287.8852 1292.0056 1325.3552 1325.6431 1350.2238 1355.9155 1377.8923 1380.6919 1461.6105 1461.6950 1464.7936 1482.0371 1486.3945 1518.9538 1520.4142 1538.4582 1541.8421 1649.4634 1650.0963 2979.9810 2981.1536 2988.8822 3051.6752 3092.4483 3092.6933 3099.5831 3100.5686 3220.9960 3221.0111 3235.9378 3235.9463 3266.2532 3266.2590 6.7624 4.4028 4.4532 4.6081 9.0950 5.4640 6.1179 5.2579 4.9101 3.9771 6.5559 5.0486 4.8311 6.2392 2.9156 3.4949 4.0931 12.6804 3.5298 4.6750 3.3617 4.3039 2.9783 3.0509 5.8842 3.3938 4.1765 4.2628 6.3845 3.4377 1.2668 1.2692 3.5792 5.4003 1.8382 3.9711 1.3267 1.4554 5.7483 5.8245 4.2831 5.0453 3.5039 1.3676 1.3689 3.1449 1.9907 1.5330 1.4630 1.7253 1.8423 1.8572 3.5709 1.9799 2.0031 2.5572 2.7328 1.5687 1.5802 1.1950 1.4607 1.9145 2.0806 1.5515 1.7032 4.6761 2.3980 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