Gaussian 09 GINC-KIMIK2079 CBGUSER 000086429 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.22731279999977 0 1 AuxInfo=1/0/N:13,14,19,20,17,18,16,11,21,12,15,23,22,24,2,3,4,5,10,9,8,7,6,1/E:(1,2)(3,4)(5,6)(16,17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.2,20.2,22.1/rA:37SFFFFOO1NN2N2CC3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s8;s11;s11;s7s8;s6s15;s12;s12;s17;s18;s2s19s20;s1s6s9;s1s10;s3s4s5s23;s11;s13;s13;s13;s14;s14;s14;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2287.inp" -scrdir="/scratch/" chk=000086429.chk nprocshared=4 mem=3GB #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 000086429 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 32 19 19 19 19 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 5 6 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 23 22 23 21 24 24 24 16 22 15 11 12 15 10 22 23 13 14 25 17 18 26 27 28 29 30 31 16 32 33 19 34 20 35 21 36 21 37 24 1.7648 1.7625 1.3337 1.3394 1.3447 1.3389 1.4693 1.3276 1.2176 1.5116 1.4485 1.3963 1.334 1.3575 1.3299 1.529 1.529 1.1292 1.4079 1.4055 1.0964 1.0962 1.0987 1.0962 1.0973 1.0966 1.5331 1.1048 1.1094 1.3943 1.0973 1.3963 1.0907 1.3995 1.091 1.3982 1.0898 1.4814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 16 11 11 12 10 9 8 8 8 13 13 14 8 8 17 11 11 11 26 26 27 11 11 11 29 29 30 7 7 8 6 6 6 15 15 32 12 12 19 12 12 20 17 17 21 18 18 21 2 2 19 1 1 6 1 1 10 3 3 3 4 4 5 1 6 8 8 8 9 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 22 12 15 15 22 23 13 14 25 14 25 25 17 18 18 26 27 28 27 28 28 29 30 31 30 31 31 8 16 16 15 32 33 32 33 33 19 34 34 20 35 35 21 36 36 21 37 37 19 20 20 6 9 9 10 24 24 4 5 23 5 23 23 86.3243 116.4661 118.1444 118.74 121.9786 113.0773 114.2637 110.2952 110.0126 106.1225 111.912 109.1521 109.1689 120.0241 118.9264 121.0491 110.8614 112.5294 111.4915 107.2665 107.1137 107.3069 111.679 110.437 112.4407 107.2693 107.7328 107.0264 121.4177 121.2363 117.252 109.1903 108.7439 100.539 115.4151 110.9869 110.8933 119.698 120.1362 120.1614 119.7177 120.181 120.1007 118.1976 120.5037 121.2986 118.166 120.637 121.1969 118.4547 118.3744 123.1706 117.5715 112.854 129.5687 113.4785 119.7283 126.7932 104.4429 104.8125 115.0408 104.5078 111.7295 115.186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 22 22 22 22 22 16 16 12 12 12 15 15 15 11 11 15 15 11 11 12 12 22 10 10 9 9 8 8 8 14 14 14 25 25 25 8 8 8 13 13 13 25 25 25 8 8 18 18 8 8 17 17 7 7 7 8 8 8 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 37 1 1 1 10 10 10 1 1 1 1 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 22 22 23 23 16 16 16 22 22 11 11 11 11 11 11 12 12 12 12 15 15 15 15 10 22 22 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 6 9 10 24 15 32 33 1 9 13 14 25 13 14 25 17 18 17 18 7 16 7 16 23 1 6 1 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 34 19 34 20 35 20 35 6 32 33 6 32 33 21 36 21 36 21 37 21 37 2 20 2 20 2 19 2 19 3 4 5 3 4 5 -178.8328 0.3728 -0.4372 179.6149 69.3737 -57.3516 -173.8513 -176.1096 4.8401 63.2516 -60.6762 -178.6483 -104.8081 131.2641 13.292 -90.5853 89.1838 77.066 -103.1648 -6.2068 177.2781 -173.7873 9.6975 -0.1106 -0.2365 178.85 0.4101 -179.6464 174.3629 -65.5069 55.1212 -62.814 57.3161 177.9442 58.1404 178.2706 -61.1013 -55.4921 -174.7702 65.7591 -178.4755 62.2465 -57.2243 60.5797 -58.6983 -178.1691 179.5675 -1.1942 -0.1966 179.0416 -179.4534 0.278 0.3133 -179.9553 36.8604 159.6856 -73.0737 -146.6178 -23.7926 103.4482 -0.0984 179.9077 -179.3365 0.6696 -0.1283 179.7712 -179.86 0.0396 -179.9207 0.2894 0.0732 -179.7167 -179.9651 -0.175 0.136 179.9261 -118.588 0.2634 119.3038 61.4718 -179.6769 -60.6364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 222 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 12501 LenP2D= 39186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.76D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00301 0.00385 0.00390 0.00522 0.01017 0.01100 0.01297 0.01367 0.01659 0.01750 0.01827 0.02012 0.02093 0.02104 0.02107 0.02110 0.02119 0.02127 0.02139 0.02172 0.02364 0.03360 0.03713 0.03938 0.04877 0.05413 0.05486 0.05714 0.05753 0.06042 0.06478 0.07058 0.10943 0.11060 0.11669 0.14232 0.15835 0.15901 0.15998 0.16000 0.16001 0.16003 0.16009 0.16029 0.16030 0.16121 0.18239 0.18775 0.20601 0.22017 0.22412 0.23219 0.23532 0.24293 0.24658 0.24925 0.24987 0.25000 0.25003 0.25040 0.25129 0.25607 0.26414 0.26986 0.28574 0.28815 0.29424 0.29963 0.30178 0.30898 0.31418 0.31778 0.32862 0.33167 0.33838 0.33984 0.34043 0.34085 0.34106 0.34140 0.34184 0.34686 0.34753 0.34827 0.35814 0.36503 0.38406 0.40655 0.41820 0.42381 0.42564 0.44985 0.45777 0.45957 0.46987 0.50120 0.50688 0.55628 0.56738 0.57391 0.57483 0.58490 0.62622 0.93615 RFO step: Lambda=-1.54279824D-07. 1 2 3 0.00183084 0.00000195 0.00000000 0.00000125 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.44402 3.45434 2.65849 2.66812 2.67657 2.66445 2.82040 2.55187 2.39257 2.85331 2.74182 2.62903 2.63822 2.53838 2.50838 2.92011 2.91162 2.08714 2.68250 2.67788 2.08803 2.08849 2.08591 2.08747 2.08768 2.08779 2.92179 2.07949 2.08059 2.66613 2.06784 2.66862 2.06798 2.65778 2.06654 2.65685 2.06659 2.83218 1.45298 2.01665 2.07636 2.05300 2.14044 1.95792 1.97457 1.93217 1.95101 1.81045 1.96029 1.89410 1.90896 2.09077 2.09815 2.09413 1.91227 1.94733 1.93495 1.88199 1.88682 1.89872 1.94273 1.90344 1.95329 1.88345 1.89843 1.88020 2.15776 2.09640 2.02778 1.92058 1.89650 1.80057 1.97731 1.92727 1.93319 2.09823 2.08210 2.10230 2.10115 2.08522 2.09682 2.06489 2.12068 2.09761 2.06211 2.12442 2.09665 2.07003 2.06730 2.14584 2.07273 2.02009 2.19022 2.01921 2.13322 2.13074 1.86705 1.85966 1.96310 1.86961 1.93239 1.96622 -3.12076 0.00331 -0.00469 3.13003 1.14166 -1.03254 -3.08504 -3.04827 0.11271 1.18285 -1.01679 -3.07173 -1.78833 2.29521 0.24028 -1.59982 1.52434 1.36239 -1.79663 -0.03050 -3.11831 -2.99497 0.20040 -0.00232 -0.00142 3.12131 0.00508 -3.12965 3.04392 -1.15642 0.96282 -1.04481 1.03803 -3.12591 1.06786 -3.13249 -1.01324 -0.97917 -3.05527 1.14936 3.11986 1.04376 -1.03480 1.01575 -1.06035 -3.13890 3.12467 -0.05246 0.00047 3.10652 -3.12133 0.02362 0.00280 -3.13543 0.53570 2.66257 -1.44067 -2.65766 -0.53079 1.64916 -0.00539 3.13297 -3.11103 0.02733 -0.00099 -3.14034 3.13722 -0.00213 -3.13919 0.00742 0.00559 -3.13099 -3.14081 -0.00423 -0.00143 3.13516 -2.07235 0.01544 2.10861 1.06193 -3.13346 -1.04030 0.00000 0.00002 -0.00002 0.00006 0.00007 0.00002 -0.00003 -0.00013 0.00002 0.00001 -0.00001 -0.00006 -0.00011 0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00011 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 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0.00010 -0.00001 0.00002 0.00003 0.00000 -0.00006 -0.00009 0.00162 0.00157 0.00166 0.00158 0.00153 0.00162 0.00004 -0.00002 -0.00003 0.00012 0.00009 -0.00002 -0.00013 -0.00011 0.00001 0.00009 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00000 0.00000 -0.00004 -0.00005 -0.00003 -0.00004 -0.00003 -0.00007 -0.00009 -0.00003 0.00008 -0.00002 0.00004 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 -0.00003 -0.00015 -0.00001 0.00005 -0.00013 -0.00011 0.00004 -0.00003 0.00002 -0.00018 0.00018 -0.00003 0.00001 0.00000 0.00002 -0.00005 0.00013 -0.00008 0.00000 0.00000 -0.00002 0.00006 -0.00004 -0.00001 0.00008 -0.00016 0.00007 -0.00004 0.00006 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00020 0.00003 -0.00019 0.00002 0.00007 -0.00002 -0.00004 0.00003 0.00006 -0.00009 -0.00003 -0.00002 0.00005 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00016 0.00001 0.00016 0.00001 0.00008 -0.00009 -0.00015 -0.00018 0.00011 -0.00001 0.00010 0.00010 0.00012 0.00061 -0.00050 -0.00060 0.00000 -0.00001 -0.00013 0.00063 0.00009 -0.00072 -0.00073 -0.00081 0.00057 0.00057 0.00048 -0.00179 -0.00177 -0.00318 -0.00315 0.00006 0.00078 0.00142 0.00214 0.00019 -0.00060 -0.00007 0.00031 0.00040 0.00064 0.00072 0.00070 0.00074 0.00082 0.00080 0.00077 0.00085 0.00082 -0.00012 -0.00002 0.00006 -0.00003 0.00007 0.00016 -0.00004 0.00006 0.00014 0.00009 0.00021 0.00006 0.00018 0.00006 0.00031 0.00009 0.00034 -0.00084 -0.00086 -0.00096 -0.00153 -0.00154 -0.00165 -0.00018 -0.00004 -0.00030 -0.00016 -0.00012 0.00003 -0.00037 -0.00022 0.00013 0.00015 -0.00001 0.00001 0.00002 0.00000 -0.00012 -0.00015 0.00194 0.00190 0.00203 0.00184 0.00180 0.00193 3.44407 3.45432 2.65846 2.66824 2.67666 2.66443 2.82027 2.55176 2.39258 2.85340 2.74180 2.62901 2.63822 2.53838 2.50837 2.92013 2.91163 2.08717 2.68251 2.67788 2.08799 2.08843 2.08588 2.08743 2.08765 2.08771 2.92170 2.07945 2.08067 2.66612 2.06788 2.66860 2.06795 2.65773 2.06651 2.65682 2.06655 2.83203 1.45297 2.01670 2.07623 2.05289 2.14047 1.95789 1.97459 1.93199 1.95119 1.81043 1.96029 1.89410 1.90898 2.09072 2.09828 2.09405 1.91227 1.94734 1.93493 1.88205 1.88678 1.89871 1.94280 1.90327 1.95335 1.88342 1.89850 1.88018 2.15777 2.09636 2.02777 1.92055 1.89648 1.80077 1.97734 1.92708 1.93321 2.09830 2.08208 2.10226 2.10117 2.08527 2.09673 2.06487 2.12066 2.09765 2.06213 2.12438 2.09668 2.07003 2.06731 2.14584 2.07257 2.02009 2.19038 2.01922 2.13330 2.13065 1.86690 1.85948 1.96321 1.86960 1.93250 1.96633 -3.12064 0.00393 -0.00519 3.12943 1.14166 -1.03255 -3.08516 -3.04763 0.11280 1.18213 -1.01752 -3.07254 -1.78776 2.29578 0.24076 -1.60161 1.52258 1.35922 -1.79978 -0.03044 -3.11753 -2.99355 0.20254 -0.00214 -0.00202 3.12124 0.00538 -3.12925 3.04456 -1.15570 0.96352 -1.04407 1.03885 -3.12511 1.06862 -3.13164 -1.01242 -0.97929 -3.05529 1.14942 3.11984 1.04384 -1.03464 1.01571 -1.06029 -3.13877 3.12477 -0.05225 0.00053 3.10670 -3.12127 0.02393 0.00289 -3.13509 0.53486 2.66171 -1.44162 -2.65919 -0.53233 1.64751 -0.00557 3.13293 -3.11133 0.02718 -0.00111 -3.14031 3.13685 -0.00235 -3.13906 0.00757 0.00558 -3.13097 -3.14079 -0.00423 -0.00155 3.13501 -2.07041 0.01734 2.11063 1.06377 -3.13167 -1.03837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000023 0.006364 0.001831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.127045e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 5 6 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 23 22 23 21 24 24 24 16 22 15 11 12 15 10 22 23 13 14 25 17 18 26 27 28 29 30 31 16 32 33 19 34 20 35 21 36 21 37 24 1.8225 1.828 1.4068 1.4119 1.4164 1.41 1.4925 1.3504 1.2661 1.5099 1.4509 1.3912 1.3961 1.3433 1.3274 1.5453 1.5408 1.1045 1.4195 1.4171 1.1049 1.1052 1.1038 1.1046 1.1048 1.1048 1.5461 1.1004 1.101 1.4109 1.0943 1.4122 1.0943 1.4064 1.0936 1.4059 1.0936 1.4987 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 22 16 11 11 12 10 9 8 8 8 13 13 14 8 8 17 11 11 11 26 26 27 11 11 11 29 29 30 7 7 8 6 6 6 15 15 32 12 12 19 12 12 20 17 17 21 18 18 21 2 2 19 1 1 6 1 1 10 3 3 3 4 4 5 1 6 8 8 8 9 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 22 12 15 15 22 23 13 14 25 14 25 25 17 18 18 26 27 28 27 28 28 29 30 31 30 31 31 8 16 16 15 32 33 32 33 33 19 34 34 20 35 35 21 36 36 21 37 37 19 20 20 6 9 9 10 24 24 4 5 23 5 23 23 83.2498 115.5455 118.9665 117.6282 122.6381 112.1803 113.1347 110.7049 111.7846 103.7314 112.3162 108.5238 109.3756 119.7924 120.2151 119.985 109.5649 111.574 110.8646 107.8301 108.107 108.7889 111.31 109.0588 111.915 107.9138 108.7722 107.7273 123.6306 120.1147 116.1832 110.041 108.6612 103.1653 113.2917 110.4246 110.7637 120.2196 119.2958 120.453 120.3868 119.4741 120.1388 118.3096 121.5062 120.1839 118.1503 121.7204 120.1291 118.6041 118.4478 122.9475 118.7586 115.7425 125.4905 115.692 122.2246 122.0822 106.9738 106.5506 112.4776 107.1205 110.718 112.6563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 23 23 22 22 22 22 22 16 16 12 12 12 15 15 15 11 11 15 15 11 11 12 12 22 10 10 9 9 8 8 8 14 14 14 25 25 25 8 8 8 13 13 13 25 25 25 8 8 18 18 8 8 17 17 7 7 7 8 8 8 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 37 1 1 1 10 10 1 1 1 1 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 22 22 23 23 16 16 16 22 22 11 11 11 11 11 11 12 12 12 12 15 15 15 15 10 22 22 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 6 9 10 24 15 32 33 1 9 13 14 25 13 14 25 17 18 17 18 7 16 7 16 23 1 6 1 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 34 19 34 20 35 20 35 6 32 33 6 32 33 21 36 21 36 21 37 21 37 2 20 2 20 2 19 2 19 3 4 5 3 4 -178.8065 0.1898 -0.2685 179.3375 65.4123 -59.1603 -176.7596 -174.6527 6.4577 67.7725 -58.2579 -175.9969 -102.4639 131.5058 13.7668 -91.6628 87.3385 78.0593 -102.9394 -1.7473 -178.6658 -171.5993 11.4822 -0.1331 -0.0814 178.8379 0.291 -179.3156 174.4039 -66.258 55.1656 -59.8634 59.4747 -179.1017 61.1837 -179.4782 -58.0546 -56.1022 -175.0539 65.8534 178.7549 59.8032 -59.2895 58.1984 -60.7533 -179.846 179.0306 -3.0057 0.027 177.9907 -178.839 1.3536 0.1604 -179.6471 30.6935 152.554 -82.5441 -152.2725 -30.412 94.4899 -0.3088 179.5061 -178.2487 1.5661 -0.0569 -179.9282 179.7492 -0.1221 -179.8622 0.425 0.3204 -179.3923 -179.9553 -0.2422 -0.0819 179.6313 -118.737 0.8849 120.8142 60.8439 -179.5342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.22731279999977 AuxInfo=1/0/N:13,14,19,20,17,18,16,11,21,12,15,23,22,24,2,3,4,5,10,9,8,7,6,1/E:(1,2)(3,4)(5,6)(16,17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.2,20.2,22.1/rA:37SFFFFOO1NN2N2CC3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s8;s11;s11;s7s8;s6s15;s12;s12;s17;s18;s2s19s20;s1s6s9;s1s10;s3s4s5s23;s11;s13;s13;s13;s14;s14;s14;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.832626 0.000000 3.759356 9.641333 0.000000 2.867120 10.722531 2.121491 0.000000 3.765945 10.250859 2.122153 2.121984 0.000000 2.654413 7.148061 5.924822 5.487483 5.944040 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0.81431 0.72690 0.68310 0.93439 0.93129 0.86320 0.23577 0.21223 0.11723 1.17421 0.81430 0.72650 0.68770 0.86874 0.93211 0.92672 0.12546 0.22188 0.22451 1.17445 0.81408 0.78909 0.24384 0.83359 0.89325 0.79482 0.11173 0.04323 0.13427 1.17438 0.81399 0.75022 0.67692 0.65345 0.94998 0.99820 0.04336 0.12821 0.20392 1.17438 0.81394 0.75799 0.52923 0.87299 0.89656 0.85275 0.17621 0.04749 0.12830 1.17438 0.81399 0.75518 0.53136 0.85131 0.89650 0.87581 0.14907 0.06453 0.20744 1.17431 0.81411 0.74934 0.55445 0.85551 0.90791 0.88581 0.14438 0.12696 0.20315 1.17431 0.81413 0.74898 0.54692 0.87814 0.90521 0.86621 0.20932 0.11202 0.13982 1.17445 0.81398 0.78627 0.27424 0.89208 0.72911 0.90355 0.03259 0.04630 0.01102 1.17444 0.81399 0.79850 0.37874 0.85688 0.84131 0.85576 0.11670 0.22179 0.04311 1.17430 0.81414 0.77344 0.50086 0.89364 0.90168 0.83906 0.02249 0.29563 0.12330 1.17460 0.81392 0.82879 0.17578 0.86162 0.74501 0.78711 0.09205 0.05582 0.06120 0.50020 0.24247 0.51212 0.26127 0.51384 0.25831 0.51169 0.24663 0.51396 0.26304 0.51206 0.25818 0.51387 0.25548 0.50654 0.22639 0.50561 0.24151 0.50584 0.19553 0.51499 0.22168 0.51002 0.22040 0.51118 0.22571 -4.5050 -1.1390 -2.4903 5.2720 -144.1188 -153.0510 -147.5808 -7.7952 -1.7574 7.7858 4.1314 -4.8008 0.6694 -7.7952 -1.7574 7.7858 -8.8162 -11.7606 -19.0834 40.7078 9.5222 -68.0539 -5.3585 -32.8976 9.1606 -19.4757 -9219.4479 -2491.1235 -1645.0370 -675.6080 -570.3740 -736.3159 166.3739 -596.7522 102.9295 -1942.3927 -1823.8891 -692.0792 93.3892 -172.2643 -179.3256 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 0 350.22731279999977 AuxInfo=1/0/N:13,14,19,20,17,18,16,11,21,12,15,23,22,24,2,3,4,5,10,9,8,7,6,1/E:(1,2)(3,4)(5,6)(16,17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.2,20.2,22.1/rA:37SFFFFOO1NN2N2CC3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s8;s11;s11;s7s8;s6s15;s12;s12;s17;s18;s2s19s20;s1s6s9;s1s10;s3s4s5s23;s11;s13;s13;s13;s14;s14;s14;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.172133 0.000000 3.887571 9.807029 0.000000 2.982865 11.080192 2.273158 0.000000 3.904559 10.468507 2.261784 2.273749 0.000000 2.741025 7.321120 5.984097 5.656122 6.013055 0.000000 4.450203 7.761241 7.301439 6.900199 6.498958 2.788531 0.000000 5.775352 5.649898 7.873408 8.120265 7.416859 3.709498 2.342982 0.000000 2.693018 6.798987 4.281696 4.654212 4.287112 2.394595 3.411989 3.686505 0.000000 2.684626 7.646248 3.010705 3.649080 3.003726 3.573194 4.467953 4.867401 1.396084 0.000000 6.687582 6.502022 8.579196 8.777614 7.775840 4.932978 2.807214 1.509906 4.654468 5.610525 0.000000 6.337982 4.199147 8.037356 8.621201 7.931081 4.216533 3.663034 1.450911 3.977544 5.146045 2.550863 0.000000 6.831649 6.614614 8.025641 8.467152 7.119307 5.578880 3.675670 2.513457 4.596979 5.227371 1.545257 3.150259 0.000000 8.121610 6.479112 10.055342 10.303651 9.302025 6.122692 4.049235 2.525968 6.066217 7.079645 1.540763 3.082242 2.563180 0.000000 4.627052 6.518571 7.237445 7.175984 6.768381 2.489921 1.266095 1.391221 3.019721 4.284525 2.482651 2.493583 3.416897 3.652312 0.000000 4.109969 6.179885 6.912324 6.892508 6.896260 1.492493 2.440884 2.494858 2.788703 4.174524 3.888310 2.872604 4.731394 4.890726 1.546146 0.000000 6.141432 3.700514 7.172346 8.087924 7.277365 4.472427 4.396299 2.483312 3.540032 4.478803 3.419728 1.419520 3.401176 4.148240 3.277326 3.417268 0.000000 7.449417 3.698793 9.296574 9.879442 9.307415 5.069223 4.624165 2.486492 5.236151 6.460322 3.387791 1.417074 4.216445 3.294103 3.465272 3.604392 2.456377 0.000000 7.106036 2.419029 7.747446 8.925423 8.162650 5.484764 5.755668 3.777152 4.558275 5.368313 4.669476 2.453889 4.584115 5.121799 4.582572 4.449672 1.410857 2.837854 0.000000 8.272323 2.416642 9.759986 10.587660 10.026647 5.987990 5.935089 3.781351 5.982006 7.117321 4.646762 2.454963 5.221261 4.453980 4.722456 4.599666 2.840863 1.412174 2.470952 0.000000 8.091237 1.406811 9.036507 10.129265 9.487272 6.137556 6.373607 4.243104 5.666293 6.619256 5.134577 2.792337 5.337417 5.212567 5.139160 4.922708 2.418804 2.417501 1.406437 1.405942 0.000000 1.822498 7.513105 4.684212 4.487739 4.699813 1.350393 3.164115 4.053746 1.343251 2.273610 5.124743 4.529526 5.396445 6.495187 2.984273 2.406104 4.419542 5.627856 5.443803 6.472257 6.362231 0.000000 1.827960 8.799843 2.420271 2.398803 2.421193 3.753577 4.947340 5.821401 2.273138 1.327379 6.572412 6.236937 6.303064 8.073281 4.992556 4.748254 5.696288 7.509268 6.587630 8.217230 7.783982 2.424823 0.000000 2.917081 9.951185 1.411910 1.416381 1.409967 5.220006 6.292414 7.198978 3.695962 2.474142 7.821798 7.601175 7.366494 9.342333 6.427554 6.246726 6.942586 8.905041 7.748548 9.558726 9.014909 3.910796 1.498727 0.000000 6.425916 7.506383 8.613639 8.531474 7.610156 4.803254 2.238925 2.071561 4.769034 5.688210 1.104468 3.406485 2.166124 2.173229 2.438129 3.971718 4.295993 4.235639 5.619478 5.574282 6.117818 5.030514 6.475527 7.702535 0.000000 7.624206 7.505595 8.731186 9.095503 7.604985 6.507741 4.335108 3.464666 5.540589 6.049252 2.179964 4.173081 1.104937 2.806625 4.304175 5.713576 4.466794 5.108802 5.578065 6.106826 6.273999 6.306898 7.060745 8.018167 2.503017 0.000000 7.319686 5.791288 8.179111 8.893465 7.500738 6.010583 4.482284 2.838980 4.852314 5.457108 2.205711 2.933920 1.105181 2.834540 3.955766 5.054376 2.909138 3.904568 3.862654 4.662405 4.610266 5.801718 6.655507 7.697804 3.099542 1.786095 0.000000 5.958813 6.953013 6.997746 7.413401 6.018925 5.072521 3.380334 2.739774 3.801932 4.263358 2.195728 3.459810 1.103817 3.521829 3.255911 4.487855 3.447250 4.733512 4.708480 5.723684 5.676733 4.668827 5.304690 6.305479 2.501667 1.788131 1.796013 0.000000 8.278724 6.739040 10.567672 10.671302 9.871093 6.058968 4.052517 2.770967 6.424552 7.559785 2.198009 3.364552 3.527022 1.104643 3.677180 4.782188 4.645091 3.266633 5.581457 4.492954 5.483362 6.648339 8.464831 9.806757 2.518789 3.813689 3.855106 4.370465 0.000000 8.805319 7.385432 10.640548 10.837564 9.693004 6.979993 4.653485 3.469020 6.816617 7.717216 2.169348 4.118515 2.797103 1.104753 4.490266 5.843643 5.061990 4.369048 6.030747 5.458005 6.166548 7.274053 8.688205 9.876918 2.501263 2.586548 3.169593 3.801757 1.786462 0.000000 8.583558 5.635094 10.250315 10.721718 9.670595 6.542424 4.808726 2.856247 6.314019 7.314495 2.205723 2.864809 2.836985 1.104808 4.173550 5.215350 3.789553 2.845390 4.515141 3.752242 4.465236 6.876821 8.413090 9.674413 3.106804 3.177041 2.660974 3.853508 1.796196 1.784477 0.000000 4.437642 5.223872 6.711680 7.036348 6.966189 2.118839 3.321429 2.671790 2.686934 4.042660 4.160720 2.477353 4.805671 5.096072 2.224185 1.100417 2.696417 3.193614 3.526539 3.926136 4.034143 2.675632 4.792119 6.259488 4.504602 5.870813 4.889714 4.583870 5.102269 6.109925 5.192256 0.000000 4.785960 6.472860 7.853807 7.692971 7.874571 2.046526 2.924572 3.049270 3.848282 5.217857 4.392544 3.385908 5.471253 5.142833 2.188812 1.101001 4.171932 3.722930 5.069751 4.709156 5.270331 3.263482 5.677477 7.170895 4.409220 6.401846 5.807874 5.368101 4.795456 6.117132 5.493565 1.811671 0.000000 5.464120 4.594032 6.220586 7.171836 6.228476 4.230406 4.159668 2.693779 2.777635 3.526714 3.488232 2.175446 3.144864 4.530056 3.227861 3.477550 1.094256 3.442519 2.180103 3.934681 3.418729 3.868436 4.798317 5.972105 4.222714 4.204892 2.787276 2.859703 5.136117 5.327879 4.341249 2.871080 4.425324 0.000000 7.843767 4.589715 10.035374 10.419875 9.920703 5.307721 4.585713 2.702632 5.843804 7.132164 3.425613 2.175241 4.557225 3.032240 3.570074 3.817264 3.444420 1.094326 3.932112 2.177991 3.415987 6.050712 8.094126 9.529666 4.110364 5.329301 4.431092 5.168119 2.654883 4.086253 2.767474 3.682630 3.674849 4.339818 0.000000 7.288484 2.645702 7.378489 8.798257 7.975929 6.018351 6.494619 4.670932 4.765563 5.327417 5.502039 3.454538 5.175742 6.050445 5.378341 5.179536 2.190655 3.931143 1.093564 3.452439 2.172676 5.774113 6.554807 7.566231 6.431786 6.133333 4.390815 5.160998 6.592956 6.893439 5.433665 4.202845 5.885374 2.537101 5.025435 0.000000 9.201056 2.641106 10.786588 11.593628 11.098688 6.811168 6.773451 4.677340 7.006096 8.170207 5.467679 3.456196 6.143942 5.036381 5.588080 5.406945 3.934158 2.194112 3.452163 1.093590 2.171666 7.408936 9.239276 10.597087 6.362220 6.960606 5.589000 6.725203 4.919495 5.995427 4.293257 4.787000 5.335973 5.028000 2.536667 4.339410 0.000000 0.3399150 0.1047557 0.0958613 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= 259 259 259 259 259 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 12432 LenP2D= 38854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.13D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 256 257 257 257 257 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1651.38980965169 -1650.77903784181 0.610771809877 -1651.51431447869 -0.735276636873 -1651.62515751309 -0.110843034405 -1651.76237725262 -0.137219739524 -1651.81256246180 -0.050185209179 -1651.82018506931 -0.007622607514 -1651.82140376435 -0.001218695038 -1651.82153838094 -0.000134616597 -1651.82156300483 -0.000024623882 -1651.82160697704 -0.000043972215 -1651.82160151347 0.000005463575 -1651.82160994213 -0.000008428665 -1651.82161028843 -0.000000346304 -1651.82161078915 -0.000000500714 -1651.82161082720 -0.000000038052 -1651.82161082802 -0.000000000817 -1651.82161082817 -0.000000000151 -1651.82161082818 -0.000000000015 -1651.82161083 19 1.646818284692e+03 -8.436439779038e+03 2.864173120018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77239005e+00 -4.48115631e-01 -9.79774858e-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 16 9 9 9 9 8 8 7 7 7 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 0.026971641 0.007610511 -0.030172069 -0.018333134 -0.052406554 0.017248987 0.004782134 -0.063200394 0.033582686 0.048704915 0.014031716 -0.051775558 -0.019868465 0.054208005 0.042156984 -0.000379311 -0.001695682 -0.007454955 0.031972249 0.061687560 -0.017977294 0.003571716 -0.004000840 0.002622998 -0.034625492 -0.004677377 -0.034323795 0.023275084 0.002273478 0.038168961 0.004984071 0.006710585 -0.010688294 0.003537237 0.012207493 -0.005750957 0.005515596 0.001537411 0.006117104 -0.005219987 0.002421492 -0.001640329 -0.035188618 -0.045029719 0.018759140 -0.005286434 -0.010722481 -0.011676115 0.006530043 0.008126284 0.005153159 -0.001306479 0.003298999 -0.003468538 0.002354467 -0.002920860 0.004421386 -0.004763821 -0.002089878 -0.003487595 0.012108206 0.033060229 -0.010600052 0.004420095 0.000096640 0.020569354 -0.009251038 -0.001847881 0.003649447 -0.025326901 -0.004289135 -0.010741809 -0.003837777 -0.014389861 0.004897147 -0.003093726 0.005240951 0.000424818 -0.003781101 -0.004724599 0.001111847 0.004290954 0.000492648 -0.000530009 0.000332506 0.000189328 -0.005825469 -0.000774314 0.004884094 0.002365705 -0.001181419 -0.004416247 0.003324048 -0.001653101 0.003426393 -0.000874970 -0.005710986 0.000135454 0.005796275 -0.001433561 -0.000599112 -0.003075454 0.000213243 0.001742389 -0.001715555 -0.000875015 -0.002890629 0.000960753 -0.001673475 -0.003480407 0.000448016 0.063200394 0.018520928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1651.85578968610 -1651.85582179339 -0.000032107287 -1651.85582191890 -0.000000125518 -1651.85582200144 -0.000000082531 -1651.85582206423 -0.000000062791 -1651.85582207221 -0.000000007979 -1651.85582207318 -0.000000000973 -1651.85582207331 -0.000000000136 -1651.85582207331 0.000000000008 -1651.85582207 9 1.645251308584e+03 -8.365396268615e+03 2.829790210540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V -88.173739 -24.324258 -24.318025 -24.317771 -24.291587 -18.857497 -18.752934 -14.083681 -14.068888 -14.055302 -10.180502 -10.057738 -10.023147 -10.014134 -10.013486 -9.996063 -9.975111 -9.953757 -9.945062 -9.943407 -9.941210 -9.939721 -9.901610 -9.895833 -7.774244 -5.795569 -5.792353 -5.785447 -1.206927 -1.131338 -1.126421 -1.120693 -1.050049 -0.989351 -0.966902 -0.883360 -0.808875 -0.808064 -0.783628 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0.309235 0.315168 0.319309 0.323708 0.328636 0.334501 0.340349 0.348315 0.349020 0.357757 0.368472 0.373458 0.376701 0.380680 0.388291 0.389934 0.394068 0.402219 0.405309 0.415989 0.429692 0.443427 0.456287 0.465355 0.468410 0.479403 0.480411 0.492016 0.501370 0.505323 0.517984 0.522494 0.534334 0.545296 0.563393 0.569188 0.577900 0.587447 0.598345 0.608404 0.625163 0.630625 0.634348 0.673756 0.685837 0.695585 0.707723 0.717478 0.741645 0.746810 0.763112 0.768567 0.781146 0.815724 0.821751 0.831292 0.856787 0.874264 0.875369 0.882550 0.887114 0.893083 0.901498 0.903754 0.918623 0.925608 0.934758 0.936381 0.956661 0.963567 0.974133 0.979018 1.009623 1.023175 1.035261 1.044354 1.068742 1.073704 1.078038 1.090144 1.103713 1.107518 1.114962 1.134641 1.154007 1.165529 1.183277 1.199304 1.218214 1.260878 1.282307 1.346294 1.380557 1.400591 1.449192 1.468054 1.506200 1.695804 1.744019 1.769329 1.837303 1.922909 2.159285 5.040540 5.053511 5.135918 7.390939 22.207795 22.258733 22.381245 22.426569 22.468278 22.475202 22.515164 22.540417 22.549968 22.593162 22.618773 22.644930 22.661788 22.745496 31.399044 31.487852 31.533621 41.492552 41.552802 52.887652 52.907898 52.975315 53.039515 191.650746 121.095889 37.166744 37.166747 37.166821 37.167806 29.115486 29.117300 22.046842 22.046723 22.045620 15.966022 15.954427 15.957198 15.957694 15.952789 15.956654 15.956166 15.959921 15.954503 15.954556 15.954349 15.954082 15.956437 15.956478 18.393481 17.456739 17.460387 17.472094 3.287607 3.866443 3.874153 3.668495 2.469389 2.049465 2.461645 2.030086 1.634566 2.137323 2.240431 1.529680 1.623032 1.877118 2.113409 2.160152 1.351103 2.118684 2.033345 1.637518 1.804223 1.971160 2.711944 1.787367 2.301404 1.707663 2.288825 1.476330 1.620166 1.518927 1.341808 1.842886 1.499980 1.366915 1.730298 1.260317 2.094025 1.320801 2.980657 3.109732 1.631537 1.704498 3.150885 2.589450 3.036217 2.225518 1.901130 2.156933 3.516242 1.259873 1.782026 1.684648 1.696446 1.783870 2.207342 1.370633 1.242463 1.997093 1.878813 1.304946 2.005550 2.133020 1.822277 2.039894 2.295324 2.217103 1.458377 1.730471 2.343904 2.259048 2.323672 2.726274 3.590701 2.768339 2.976243 2.384635 2.309527 2.124867 3.197952 1.749307 1.271176 1.157329 2.379386 1.750494 1.347012 1.370647 1.630613 1.320762 1.382427 1.063962 1.482192 1.056211 1.352768 1.641898 1.275551 1.233765 1.316170 1.699266 1.360360 2.248990 1.713736 1.423431 1.831250 1.656964 1.552958 1.551344 1.402027 1.564415 1.983693 1.701598 1.694459 1.495772 1.522244 1.571993 1.588717 1.495929 2.016776 1.782714 2.333947 1.608398 1.843959 1.471362 1.976998 2.226934 2.220227 1.934378 2.272642 2.041999 2.309343 1.985999 1.780170 2.128480 2.379492 2.377890 2.317136 2.566111 2.497149 2.135843 2.551847 2.138306 2.752465 2.688946 2.205791 2.132822 2.128276 1.846829 2.287141 1.846590 1.990314 2.457596 2.523476 2.216052 2.419434 2.705680 2.342809 2.129150 2.341598 2.314624 2.283884 2.234365 2.220979 2.371753 2.664571 2.850520 3.182136 2.897431 2.649841 2.748051 2.618946 2.774369 2.784034 3.222278 3.029425 2.828431 3.088853 2.937549 2.749098 2.849055 2.852615 2.840639 2.841010 3.394460 3.260699 3.035796 3.081631 2.883198 3.004248 3.003194 3.009891 2.883663 2.879791 2.975395 3.382407 2.838167 3.086720 3.376909 2.975704 2.667777 2.679976 2.781854 3.309120 2.793132 2.702751 2.721870 2.699480 3.435423 3.488204 2.881203 2.990947 3.317828 3.817349 4.016969 5.230337 5.305924 6.292494 6.282212 6.412705 6.473322 13.831961 13.889029 13.864041 29.789468 57.406001 57.405810 57.402399 57.406033 57.388095 57.405557 57.407369 57.402814 57.393346 57.389792 57.397215 57.382474 57.397792 57.384285 80.093239 80.044107 80.070879 105.842657 105.843189 135.442291 135.438656 135.434517 135.432680 495.289253 1.645251308584D+03 PT5956.500S Thu Oct 5 05:23:05 2017 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 S F F F F O O N N N 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 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5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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7.0401 4.9519 -6.2935 1.3416 -9.6768 -1.1556 7.0401 -7.6998 -5.2925 -13.1849 43.0367 17.4997 -73.1772 -10.6158 -32.7129 9.2157 -21.4222 -9506.5049 -2640.7080 -1669.2447 -808.6325 -525.3517 -878.1899 141.2870 -557.2702 69.6978 -2043.6598 -1860.4259 -706.7853 92.0075 -152.4619 -208.4280 0 -1651.8558221 8.249E-9 4.498E-5 3.6816116,-4.6790319,0.9974203,-7.1944911,-0.8591451,5.2341697 C01 [X(C14H13F4N3O2S1)] -1.8812711 -0.4036995 -1.0217589 @ -0.000000704 0.000007499 -0.000036849 0.000008632 0.000021191 0.000005046 0.000049439 -0.000019759 0.000046040 0.000074529 0.000020790 -0.000019739 0.000023153 -0.000000741 0.000036004 0.000063400 0.000028795 0.000105581 0.000004229 0.000019459 -0.000001970 0.000077517 0.000000905 -0.000023927 0.000067618 0.000029722 0.000123325 -0.000058285 0.000015138 -0.000124607 -0.000026452 -0.000005032 0.000001148 -0.000004074 0.000034909 0.000010650 -0.000010065 -0.000016527 0.000017442 -0.000038635 -0.000017313 -0.000007367 -0.000029686 -0.000076914 0.000029473 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AuxInfo=1/0/N:13,14,19,20,17,18,16,11,21,12,15,23,22,24,2,3,4,5,10,9,8,7,6,1/E:(1,2)(3,4)(5,6)(16,17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.2,20.2,22.1/rA:37SFFFFOO1NN2N2CC3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s8;s11;s11;s7s8;s6s15;s12;s12;s17;s18;s2s19s20;s1s6s9;s1s10;s3s4s5s23;s11;s13;s13;s13;s14;s14;s14;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000086429 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H13F4N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.22731279999977 0 1 AuxInfo=1/0/N:13,14,19,20,17,18,16,11,21,12,15,23,22,24,2,3,4,5,10,9,8,7,6,1/E:(1,2)(3,4)(5,6)(16,17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.2,20.2,22.1/rA:37SFFFFOO1NN2N2CC3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s8;s11;s11;s7s8;s6s15;s12;s12;s17;s18;s2s19s20;s1s6s9;s1s10;s3s4s5s23;s11;s13;s13;s13;s14;s14;s14;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3032.inp" -scrdir="/scratch/" chk=000086429-Freq.chk nprocshared=4 mem=3GB #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 000086429 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 32 19 19 19 19 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000070 0.143686 0.028304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.314954e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2238.4989734034 274 640 274 93 93 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 37 37 37 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 0 350.22731279999977 AuxInfo=1/0/N:13,14,19,20,17,18,16,11,21,12,15,23,22,24,2,3,4,5,10,9,8,7,6,1/E:(1,2)(3,4)(5,6)(16,17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.2,20.2,22.1/rA:37SFFFFOO1NN2N2CC3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s8;s11;s11;s7s8;s6s15;s12;s12;s17;s18;s2s19s20;s1s6s9;s1s10;s3s4s5s23;s11;s13;s13;s13;s14;s14;s14;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.172132 0.000000 3.887570 9.807028 0.000000 2.982865 11.080192 2.273157 0.000000 3.904559 10.468507 2.261784 2.273748 0.000000 2.741025 7.321120 5.984096 5.656122 6.013055 0.000000 4.450204 7.761241 7.301438 6.900200 6.498958 2.788531 0.000000 5.775351 5.649898 7.873407 8.120265 7.416858 3.709498 2.342982 0.000000 2.693018 6.798987 4.281696 4.654213 4.287113 2.394595 3.411990 3.686504 0.000000 2.684625 7.646249 3.010704 3.649080 3.003726 3.573194 4.467954 4.867401 1.396084 0.000000 6.687582 6.502022 8.579195 8.777615 7.775840 4.932978 2.807213 1.509907 4.654468 5.610526 0.000000 6.337982 4.199147 8.037355 8.621202 7.931081 4.216533 3.663034 1.450911 3.977544 5.146045 2.550864 0.000000 6.831649 6.614613 8.025640 8.467152 7.119307 5.578880 3.675670 2.513457 4.596978 5.227372 1.545257 3.150259 0.000000 8.121609 6.479112 10.055341 10.303651 9.302024 6.122692 4.049234 2.525968 6.066216 7.079645 1.540763 3.082243 2.563180 0.000000 4.627052 6.518571 7.237444 7.175984 6.768381 2.489921 1.266095 1.391221 3.019721 4.284525 2.482651 2.493583 3.416897 3.652312 0.000000 4.109969 6.179884 6.912323 6.892508 6.896260 1.492493 2.440885 2.494858 2.788703 4.174524 3.888311 2.872604 4.731394 4.890725 1.546147 0.000000 6.141432 3.700515 7.172345 8.087924 7.277364 4.472427 4.396298 2.483311 3.540032 4.478803 3.419728 1.419520 3.401175 4.148240 3.277325 3.417268 0.000000 7.449417 3.698793 9.296573 9.879443 9.307415 5.069223 4.624165 2.486492 5.236151 6.460323 3.387791 1.417074 4.216445 3.294103 3.465272 3.604392 2.456377 0.000000 7.106036 2.419029 7.747446 8.925424 8.162650 5.484764 5.755668 3.777152 4.558274 5.368313 4.669476 2.453890 4.584115 5.121799 4.582572 4.449672 1.410858 2.837854 0.000000 8.272323 2.416642 9.759985 10.587660 10.026646 5.987990 5.935089 3.781351 5.982005 7.117321 4.646762 2.454963 5.221261 4.453980 4.722456 4.599666 2.840863 1.412175 2.470952 0.000000 8.091237 1.406811 9.036507 10.129265 9.487272 6.137556 6.373607 4.243104 5.666292 6.619256 5.134577 2.792337 5.337417 5.212567 5.139160 4.922708 2.418805 2.417502 1.406437 1.405942 0.000000 1.822498 7.513105 4.684211 4.487740 4.699813 1.350393 3.164116 4.053745 1.343251 2.273610 5.124743 4.529526 5.396445 6.495186 2.984273 2.406104 4.419542 5.627857 5.443803 6.472257 6.362230 0.000000 1.827959 8.799843 2.420270 2.398803 2.421193 3.753578 4.947341 5.821401 2.273139 1.327379 6.572412 6.236938 6.303064 8.073281 4.992556 4.748254 5.696288 7.509268 6.587631 8.217230 7.783982 2.424824 0.000000 2.917080 9.951185 1.411910 1.416381 1.409966 5.220006 6.292414 7.198977 3.695963 2.474141 7.821798 7.601174 7.366494 9.342333 6.427554 6.246725 6.942585 8.905041 7.748548 9.558726 9.014909 3.910796 1.498726 0.000000 6.425916 7.506382 8.613638 8.531474 7.610156 4.803254 2.238924 2.071561 4.769034 5.688211 1.104467 3.406485 2.166124 2.173228 2.438129 3.971718 4.295992 4.235638 5.619478 5.574282 6.117818 5.030514 6.475527 7.702534 0.000000 7.624206 7.505596 8.731185 9.095503 7.604985 6.507741 4.335108 3.464667 5.540589 6.049252 2.179963 4.173081 1.104937 2.806625 4.304175 5.713576 4.466793 5.108803 5.578065 6.106827 6.274000 6.306898 7.060744 8.018166 2.503018 0.000000 7.319686 5.791288 8.179110 8.893465 7.500737 6.010583 4.482284 2.838981 4.852314 5.457108 2.205711 2.933921 1.105180 2.834541 3.955766 5.054376 2.909137 3.904569 3.862655 4.662405 4.610267 5.801719 6.655507 7.697804 3.099542 1.786095 0.000000 5.958814 6.953013 6.997746 7.413401 6.018925 5.072521 3.380334 2.739774 3.801932 4.263359 2.195728 3.459811 1.103817 3.521829 3.255912 4.487855 3.447249 4.733513 4.708480 5.723684 5.676733 4.668828 5.304690 6.305479 2.501667 1.788131 1.796012 0.000000 8.278724 6.739040 10.567672 10.671303 9.871093 6.058968 4.052517 2.770967 6.424552 7.559786 2.198009 3.364553 3.527021 1.104643 3.677181 4.782189 4.645090 3.266633 5.581457 4.492955 5.483362 6.648339 8.464832 9.806757 2.518789 3.813689 3.855106 4.370465 0.000000 8.805319 7.385432 10.640548 10.837565 9.693005 6.979993 4.653485 3.469021 6.816617 7.717217 2.169348 4.118515 2.797103 1.104753 4.490267 5.843643 5.061990 4.369048 6.030747 5.458006 6.166549 7.274054 8.688205 9.876918 2.501263 2.586548 3.169593 3.801758 1.786462 0.000000 8.583558 5.635094 10.250314 10.721719 9.670596 6.542424 4.808726 2.856248 6.314019 7.314496 2.205724 2.864810 2.836985 1.104809 4.173550 5.215351 3.789553 2.845390 4.515142 3.752242 4.465236 6.876822 8.413090 9.674413 3.106805 3.177041 2.660974 3.853508 1.796195 1.784478 0.000000 4.437642 5.223872 6.711679 7.036349 6.966189 2.118839 3.321429 2.671789 2.686934 4.042661 4.160720 2.477352 4.805671 5.096072 2.224184 1.100417 2.696417 3.193613 3.526539 3.926136 4.034143 2.675632 4.792120 6.259488 4.504602 5.870813 4.889714 4.583871 5.102269 6.109925 5.192256 0.000000 4.785960 6.472860 7.853807 7.692971 7.874571 2.046526 2.924572 3.049269 3.848281 5.217856 4.392544 3.385907 5.471252 5.142832 2.188812 1.101000 4.171932 3.722930 5.069751 4.709156 5.270331 3.263482 5.677477 7.170894 4.409219 6.401845 5.807874 5.368101 4.795456 6.117132 5.493565 1.811671 0.000000 5.464121 4.594032 6.220586 7.171837 6.228477 4.230406 4.159669 2.693779 2.777635 3.526714 3.488232 2.175447 3.144864 4.530056 3.227861 3.477551 1.094256 3.442519 2.180103 3.934680 3.418728 3.868436 4.798318 5.972106 4.222714 4.204892 2.787276 2.859704 5.136117 5.327879 4.341249 2.871081 4.425324 0.000000 7.843766 4.589715 10.035373 10.419876 9.920703 5.307721 4.585712 2.702632 5.843804 7.132164 3.425612 2.175241 4.557224 3.032239 3.570074 3.817264 3.444421 1.094327 3.932113 2.177992 3.415988 6.050712 8.094126 9.529666 4.110363 5.329301 4.431092 5.168119 2.654883 4.086254 2.767474 3.682630 3.674849 4.339818 0.000000 7.288484 2.645702 7.378489 8.798257 7.975929 6.018351 6.494619 4.670932 4.765563 5.327418 5.502039 3.454538 5.175742 6.050445 5.378341 5.179536 2.190656 3.931143 1.093564 3.452438 2.172675 5.774113 6.554808 7.566231 6.431786 6.133333 4.390815 5.160998 6.592956 6.893439 5.433665 4.202845 5.885374 2.537101 5.025435 0.000000 9.201056 2.641106 10.786588 11.593629 11.098688 6.811168 6.773451 4.677340 7.006096 8.170207 5.467679 3.456196 6.143942 5.036381 5.588080 5.406945 3.934158 2.194112 3.452163 1.093590 2.171666 7.408936 9.239276 10.597087 6.362220 6.960607 5.589001 6.725204 4.919495 5.995428 4.293257 4.787000 5.335973 5.028000 2.536667 4.339410 0.000000 C14H13F4N3O2S 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 0 350.22731279999977 AuxInfo=1/0/N:13,14,19,20,17,18,16,11,21,12,15,23,22,24,2,3,4,5,10,9,8,7,6,1/E:(1,2)(3,4)(5,6)(16,17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.2,20.2,22.1/rA:37SFFFFOO1NN2N2CC3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s8;s11;s11;s7s8;s6s15;s12;s12;s17;s18;s2s19s20;s1s6s9;s1s10;s3s4s5s23;s11;s13;s13;s13;s14;s14;s14;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3399150 0.1047557 0.0958613 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= 15225 NPrTT= 78357 LenC2= 12432 LenP2D= 38854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.13D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 257 257 257 257 257 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1651.41626553305 -1650.69988161537 0.716383917676 -1651.54334103002 -0.843459414641 -1651.64526999958 -0.101928969569 -1651.79829734468 -0.153027345093 -1651.84479576536 -0.046498420683 -1651.85351297683 -0.008717211475 -1651.85539072967 -0.001877752839 -1651.85567157661 -0.000280846938 -1651.85569997472 -0.000028398111 -1651.85584788727 -0.000147912549 -1651.85584530076 0.000002586514 -1651.85584953683 -0.000004236075 -1651.85585049536 -0.000000958525 -1651.85585095929 -0.000000463928 -1651.85585098535 -0.000000026061 -1651.85585098645 -0.000000001108 -1651.85585098657 -0.000000000120 -1651.85585098662 -0.000000000043 -1651.85585099 19 1.645251329138e+03 -8.365396321675e+03 2.829790168147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247588 IEndB= 247588 NGot= 402653184 MDV= 402497587 LenX= 402497587 LenY= 402422070 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 4.41D+02 7.11D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.72D+02 3.26D+00. 111 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 8.83D-01 9.62D-02. 111 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.60D-03 5.23D-03. 88 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 6.39D-07 8.44D-05. 25 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 6.87D-11 7.84D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 1.30D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 560 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.779 12.390 181.109 -11.215 13.483 159.023 441.121 49.659 351.698 -20.700 67.496 323.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5437.900S Thu Oct 5 05:46:01 2017 -88.17375 -24.32426 -24.31802 -24.31777 -24.29159 -18.85750 -18.75293 -14.08368 -14.06889 -14.05529 -10.18050 -10.05773 -10.02314 -10.01413 -10.01351 -9.99607 -9.97511 -9.95375 -9.94506 -9.94340 -9.94121 -9.93972 -9.90161 -9.89582 -7.77426 -5.79558 -5.79237 -5.78546 -1.20693 -1.13134 -1.12642 -1.12069 -1.05005 -0.98935 -0.96690 -0.88336 -0.80886 -0.80807 -0.78363 -0.73409 -0.71682 -0.70933 -0.69236 -0.69189 -0.63375 -0.60231 -0.59400 -0.59304 -0.58546 -0.55997 -0.53378 -0.53153 -0.53011 -0.52273 -0.49609 -0.48785 -0.48074 -0.46511 -0.45354 -0.44331 -0.43336 -0.42563 -0.41681 -0.41307 -0.41009 -0.40764 -0.40436 -0.40284 -0.39431 -0.39043 -0.38047 -0.37915 -0.37070 -0.36852 -0.36510 -0.36183 -0.35803 -0.35390 -0.35058 -0.34392 -0.33799 -0.33087 -0.32565 -0.31736 -0.30839 -0.29984 -0.29705 -0.26466 -0.25962 -0.25771 -0.25190 -0.22928 -0.22220 -0.11614 -0.07570 -0.07074 -0.06952 -0.06031 -0.04930 -0.02608 0.02639 0.02909 0.03430 0.05373 0.06022 0.06970 0.07093 0.07624 0.08492 0.09455 0.10505 0.10915 0.11416 0.11949 0.12351 0.12858 0.13330 0.14146 0.14360 0.14692 0.15851 0.16419 0.17265 0.17539 0.18393 0.18784 0.19799 0.20860 0.21244 0.21543 0.22026 0.23420 0.24209 0.25924 0.26196 0.26852 0.27092 0.27589 0.27926 0.28044 0.28657 0.29377 0.30204 0.30922 0.31516 0.31929 0.32371 0.32864 0.33449 0.34035 0.34832 0.34901 0.35774 0.36845 0.37346 0.37668 0.38068 0.38826 0.38993 0.39407 0.40221 0.40532 0.41599 0.42971 0.44342 0.45629 0.46533 0.46842 0.47939 0.48041 0.49199 0.50142 0.50528 0.51800 0.52244 0.53430 0.54528 0.56337 0.56920 0.57789 0.58748 0.59835 0.60839 0.62517 0.63063 0.63434 0.67376 0.68582 0.69558 0.70771 0.71750 0.74165 0.74682 0.76312 0.76857 0.78114 0.81574 0.82176 0.83131 0.85677 0.87427 0.87535 0.88254 0.88711 0.89306 0.90151 0.90375 0.91861 0.92560 0.93472 0.93636 0.95666 0.96357 0.97411 0.97900 1.00957 1.02314 1.03527 1.04436 1.06871 1.07370 1.07803 1.09011 1.10369 1.10750 1.11496 1.13464 1.15401 1.16545 1.18329 1.19929 1.21816 1.26088 1.28232 1.34634 1.38055 1.40059 1.44920 1.46807 1.50621 1.69579 1.74402 1.76937 1.83734 1.92292 2.15935 5.04054 5.05350 5.13590 7.39094 22.20779 22.25874 22.38125 22.42657 22.46827 22.47520 22.51517 22.54042 22.54996 22.59316 22.61878 22.64494 22.66179 22.74550 31.39904 31.48785 31.53363 41.49255 41.55280 52.88765 52.90790 52.97531 53.03952 191.65074 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 S F F F F O O N N N 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 0.370355 -0.197695 -0.143143 -0.158403 -0.140425 -0.176990 -0.252261 -0.240931 -0.083239 -0.010023 -0.063532 0.332938 -0.675800 -0.686636 0.178313 -0.389309 -0.264035 -0.315875 -0.380255 -0.369764 0.329880 -0.060167 -0.224672 0.392540 0.261628 0.221402 0.221518 0.243360 0.218221 0.227421 0.226219 0.268840 0.257790 0.293223 0.258255 0.268248 0.263003 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 23 24 S F F F F O O N N N C C C C C C C C C C C C C C 0.370355 -0.197695 -0.143143 -0.158403 -0.140425 -0.176990 -0.252261 -0.240931 -0.083239 -0.010023 0.198096 0.332938 0.010480 -0.014774 0.178313 0.137322 0.029187 -0.057620 -0.112007 -0.106761 0.329880 -0.060167 -0.224672 0.392540 0.00000 2.05205537e+00 -2.67772571e-01 -6.81070201e-01 2.46779220e+02 1.23902436e+01 1.81108663e+02 -1.12148138e+01 1.34825962e+01 1.59023237e+02 -5.9209 -0.0005 0.0013 0.0016 1.1090 4.7663 11.8957 16.7906 22.4931 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9972 16.4506 22.3943 36.3074 42.4019 50.9534 54.7199 73.9134 87.5090 106.8355 121.1246 158.8607 184.1871 199.1773 216.7933 226.5870 256.3742 261.0854 279.9210 290.6062 299.1609 332.8623 352.5794 365.4031 376.5647 382.9123 407.0592 419.6084 445.6276 478.2487 482.7570 486.5760 492.4841 559.3095 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