Gaussian 09 GINC-KIMIK2064 CBGUSER 000294319 EM64L-G09RevD.01 23-Apr-2018 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 314.1423191999998 0 1 AuxInfo=1/0/N:20,16,22,21,19,18,11,17,13,12,10,14,15,1,2,3,4,5,6,9,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,20.2/rA:34FFFFFFONN2CCC3C3CCCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s8s9s11;s8;s1s2s3s10;s4s5s6s10;s8;s9s13;s13;s17;s16;s18;s19s21;s11;s11;s16;s16;s7;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13982.inp" -scrdir="/scratch/" chk=000294319.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 000294319 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 19 19 19 19 19 19 16 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1 1 1 1 1 0 2 2 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 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 1 2 3 4 5 6 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 16 16 16 17 18 18 19 19 20 20 20 21 21 22 14 14 14 15 15 15 10 27 12 13 16 12 17 11 14 15 12 23 24 17 18 20 25 26 19 21 28 22 29 30 31 32 22 33 34 1.3429 1.3352 1.3392 1.3374 1.3423 1.3345 1.4004 1.0192 1.4166 1.4124 1.4766 1.3519 1.4064 1.5426 1.5713 1.5718 1.4888 1.1143 1.1223 1.4389 1.4073 1.5245 1.1167 1.1144 1.4099 1.3838 1.0853 1.3827 1.0887 1.0979 1.0971 1.0994 1.4217 1.0902 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 12 13 12 7 7 7 11 11 14 10 10 10 12 12 23 8 8 9 8 8 17 1 1 1 2 2 3 4 4 4 5 5 6 8 8 8 20 20 25 9 9 13 13 13 21 17 17 22 16 16 16 30 30 31 18 18 22 19 19 21 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 27 13 16 16 17 11 14 15 14 15 15 12 23 24 23 24 24 9 11 11 17 18 18 2 3 10 3 10 10 5 6 10 6 10 10 20 25 26 25 26 26 13 19 19 21 28 28 22 29 29 30 31 32 31 32 32 22 33 33 21 34 34 112.5185 106.3385 127.9788 125.4289 106.3646 115.0922 107.4893 101.1422 111.6956 109.8876 111.0672 113.8946 110.1823 108.8051 110.8797 107.3068 105.3543 111.913 124.1028 123.9129 106.0219 132.5509 121.4216 104.815 103.8525 114.3239 104.2202 113.7816 114.6521 104.4607 104.7897 111.9942 104.5062 114.6504 115.3356 111.6553 108.3045 109.0796 110.4083 110.729 106.497 109.3242 130.5088 120.1661 117.0395 121.0595 121.9006 117.695 119.8693 122.4358 112.3612 111.1698 111.8594 107.3302 106.4348 107.385 121.9169 119.7636 118.3194 121.7608 119.8788 118.3604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 13 13 16 16 12 12 16 16 12 12 12 13 13 13 17 17 12 12 7 7 7 14 14 14 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 11 11 11 14 14 14 10 10 23 23 24 24 8 8 18 18 8 8 17 17 8 8 8 25 25 25 26 26 26 9 9 13 13 13 13 28 28 17 17 29 29 18 18 33 33 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 12 12 17 17 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 11 14 15 9 11 9 11 17 18 17 18 20 25 26 20 25 26 8 11 13 19 12 23 24 12 23 24 12 23 24 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 9 8 9 8 9 9 19 9 19 21 28 21 28 30 31 32 30 31 32 30 31 32 22 29 22 29 22 33 22 33 21 34 21 34 19 34 19 34 37.7991 -87.3377 156.163 -2.0701 -179.0983 -176.4759 6.4959 1.5 -179.3778 176.089 -4.7889 90.4875 -147.7413 -32.2162 -82.9203 38.851 154.376 1.7238 178.7586 -0.7129 179.6432 -56.292 178.3864 63.3504 66.6268 -58.6948 -173.7308 -169.6397 65.0386 -49.9973 -162.6372 -42.2503 77.5912 70.2137 -169.3995 -49.5579 -52.8517 67.5352 -172.6233 -52.3253 -171.1201 67.4 69.74 -49.0549 -170.5348 -166.1607 75.0445 -46.4354 -138.618 44.7046 -13.6676 169.6551 100.8957 -75.7817 -0.5266 179.1603 -179.7688 -0.082 -178.9902 1.2148 0.0211 -179.7739 -63.0768 176.6102 56.5707 176.3743 56.0614 -63.9782 58.6796 -61.6333 178.3271 179.6926 -0.3273 0.0813 -179.9386 0.037 -179.8695 179.8301 -0.0763 -0.0248 179.9148 179.9957 -0.0647 -0.0362 -179.9767 179.8715 -0.069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10664 LenP2D= 34308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.11D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00373 0.00468 0.00591 0.00639 0.01150 0.01185 0.01406 0.01719 0.01772 0.01904 0.01967 0.02027 0.02070 0.02139 0.02158 0.02197 0.03225 0.03835 0.04207 0.05100 0.05352 0.05547 0.05685 0.05800 0.05905 0.06659 0.07476 0.07578 0.08291 0.08612 0.08946 0.09156 0.09546 0.12860 0.13546 0.15128 0.15814 0.15963 0.16000 0.16000 0.16001 0.16023 0.16060 0.19042 0.20612 0.22000 0.22162 0.22606 0.23882 0.24053 0.24571 0.24882 0.24953 0.24996 0.25306 0.25740 0.25838 0.27050 0.27614 0.28873 0.30014 0.31041 0.31463 0.31857 0.32128 0.32207 0.33057 0.33769 0.33968 0.34037 0.34284 0.34792 0.34834 0.34971 0.35080 0.35394 0.35592 0.38745 0.39925 0.41206 0.41302 0.41742 0.43726 0.44572 0.44955 0.47188 0.48699 0.49538 0.52695 0.56811 0.56864 0.57857 0.58355 0.61289 0.88867 RFO step: Lambda=-1.06384627D-07. 1 2 3 0.00135661 0.00000109 0.00000000 0.00000090 0.00000001 0.00000001 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 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 2.69257 2.63243 2.67945 2.66399 2.69033 2.63527 2.68874 2.00864 2.62862 2.66903 2.79178 2.55476 2.65911 2.97949 2.97328 2.95475 2.84023 2.08193 2.09017 2.70998 2.66416 2.91605 2.08726 2.08634 2.66743 2.66621 2.06890 2.66345 2.06688 2.08585 2.08722 2.08541 2.69515 2.06960 2.06925 1.87818 1.86412 2.22476 2.19065 1.85597 1.99098 1.90277 1.86237 1.89960 1.87642 1.93153 1.93805 1.92060 1.86656 1.95888 1.89971 1.87653 1.95666 2.20397 2.12252 1.84877 2.30244 2.13196 1.87076 1.84121 1.97231 1.87023 1.98805 1.91286 1.85001 1.87528 1.92157 1.87119 1.95281 1.98621 1.96508 1.87705 1.89285 1.93216 1.93177 1.86098 1.89914 2.28102 2.10302 2.03716 2.13609 2.10992 2.05235 2.10669 2.12415 1.94261 1.91781 1.93792 1.88944 1.88390 1.89058 2.12199 2.08120 2.07999 2.11988 2.08541 2.07789 0.43792 -1.68926 2.50729 -0.01444 3.13665 -3.06762 0.08347 0.00790 -3.13905 3.06329 -0.08366 1.55709 -2.59293 -0.58664 -1.48047 0.65269 2.65898 0.01468 -3.13590 -0.00915 3.13726 -0.72413 -2.90379 1.34620 1.40480 -0.77486 -2.80806 -2.78549 1.31804 -0.71516 -3.11313 -0.97266 1.12213 0.98846 3.12893 -1.05947 -1.06993 1.07054 -3.11786 -1.04887 -3.10134 1.05747 1.09390 -0.95857 -3.08294 -3.11679 1.11392 -1.01045 -2.49833 0.65360 -0.34040 2.81153 1.73462 -1.39664 0.00064 3.13799 -3.13624 0.00111 -3.13578 0.01174 -0.00028 -3.13594 -1.07279 3.11762 1.02642 3.10865 1.01588 -1.07532 1.04896 -1.04381 -3.13501 3.13556 -0.00607 -0.00073 3.14082 -0.00088 -3.13927 3.13488 -0.00351 -0.00041 3.14043 3.14122 -0.00112 0.00126 -3.13959 3.13965 -0.00120 0.00000 0.00001 -0.00004 -0.00006 0.00001 0.00004 0.00004 -0.00012 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00005 0.00003 -0.00002 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 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0.00018 0.00022 0.00019 0.00020 0.00024 0.00021 0.00006 0.00011 0.00011 0.00005 0.00010 0.00009 0.00005 0.00010 0.00009 -0.00025 0.00009 -0.00022 0.00012 -0.00022 0.00013 -0.00021 -0.00016 -0.00005 0.00000 0.00022 0.00013 0.00001 -0.00008 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00006 0.00005 0.00000 -0.00001 -0.00001 -0.00006 0.00008 0.00003 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00006 0.00004 0.00001 0.00011 -0.00022 0.00011 -0.00009 -0.00007 0.00006 -0.00018 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00015 -0.00002 0.00004 -0.00001 -0.00008 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00013 -0.00003 0.00007 -0.00002 -0.00009 -0.00020 0.00016 -0.00015 0.00024 0.00001 -0.00006 -0.00010 0.00007 -0.00001 0.00000 0.00000 0.00003 0.00008 -0.00011 0.00004 -0.00003 -0.00001 0.00003 -0.00017 0.00004 -0.00014 -0.00001 0.00002 0.00026 0.00014 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-0.00038 0.00071 0.00080 -0.00049 -0.00041 -0.00096 -0.00098 -0.00105 -0.00072 -0.00074 -0.00081 -0.00066 -0.00068 -0.00074 -0.00126 -0.00154 -0.00140 -0.00126 -0.00154 -0.00139 -0.00135 -0.00164 -0.00149 -0.00136 -0.00143 -0.00145 -0.00170 -0.00177 -0.00178 -0.00144 -0.00151 -0.00153 0.00021 0.00011 0.00026 0.00016 0.00031 0.00021 0.00010 0.00003 0.00010 0.00003 -0.00006 0.00000 -0.00005 0.00001 -0.00029 -0.00031 -0.00028 -0.00029 -0.00031 -0.00029 -0.00027 -0.00029 -0.00027 -0.00007 -0.00007 0.00002 0.00002 0.00004 0.00002 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 2.69258 2.63254 2.67925 2.66409 2.69025 2.63522 2.68880 2.00845 2.62860 2.66903 2.79179 2.55478 2.65910 2.97949 2.97314 2.95473 2.84026 2.08192 2.09010 2.71000 2.66415 2.91603 2.08725 2.08633 2.66744 2.66622 2.06890 2.66345 2.06689 2.08586 2.08723 2.08542 2.69515 2.06960 2.06926 1.87807 1.86410 2.22483 2.19061 1.85589 1.99076 1.90293 1.86224 1.89984 1.87640 1.93148 1.93795 1.92069 1.86652 1.95890 1.89970 1.87657 1.95673 2.20387 2.12255 1.84875 2.30244 2.13199 1.87062 1.84125 1.97217 1.87019 1.98807 1.91311 1.85012 1.87517 1.92151 1.87116 1.95275 1.98635 1.96507 1.87706 1.89286 1.93215 1.93178 1.86097 1.89919 2.28100 2.10299 2.03716 2.13611 2.10990 2.05236 2.10670 2.12412 1.94263 1.91781 1.93789 1.88944 1.88391 1.89059 2.12198 2.08119 2.08001 2.11989 2.08539 2.07790 0.43920 -1.68827 2.50834 -0.01509 3.13591 -3.06829 0.08270 0.00821 -3.13873 3.06363 -0.08331 1.55675 -2.59329 -0.58699 -1.48084 0.65231 2.65860 0.01539 -3.13510 -0.00964 3.13685 -0.72509 -2.90477 1.34515 1.40408 -0.77560 -2.80887 -2.78615 1.31736 -0.71590 -3.11439 -0.97420 1.12073 0.98720 3.12739 -1.06087 -1.07128 1.06891 -3.11935 -1.05022 -3.10277 1.05603 1.09221 -0.96034 -3.08473 -3.11823 1.11241 -1.01198 -2.49812 0.65370 -0.34013 2.81169 1.73494 -1.39642 0.00075 3.13802 -3.13615 0.00113 -3.13585 0.01174 -0.00033 -3.13593 -1.07308 3.11732 1.02614 3.10836 1.01557 -1.07561 1.04869 -1.04410 -3.13528 3.13549 -0.00614 -0.00072 3.14084 -0.00084 -3.13924 3.13486 -0.00354 -0.00044 3.14042 3.14119 -0.00113 0.00126 -3.13961 3.13966 -0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000017 0.007786 0.001357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.787557e-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 1 2 3 4 5 6 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 16 16 16 17 18 18 19 19 20 20 20 21 21 22 14 14 14 15 15 15 10 27 12 13 16 12 17 11 14 15 12 23 24 17 18 20 25 26 19 21 28 22 29 30 31 32 22 33 34 1.4248 1.393 1.4179 1.4097 1.4237 1.3945 1.4228 1.0629 1.391 1.4124 1.4773 1.3519 1.4071 1.5767 1.5734 1.5636 1.503 1.1017 1.1061 1.4341 1.4098 1.5431 1.1045 1.104 1.4115 1.4109 1.0948 1.4094 1.0937 1.1038 1.1045 1.1035 1.4262 1.0952 1.095 -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 = 0.0001|-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 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 10 12 12 13 12 7 7 7 11 11 14 10 10 10 12 12 23 8 8 9 8 8 17 1 1 1 2 2 3 4 4 4 5 5 6 8 8 8 20 20 25 9 9 13 13 13 21 17 17 22 16 16 16 30 30 31 18 18 22 19 19 21 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 27 13 16 16 17 11 14 15 14 15 15 12 23 24 23 24 24 9 11 11 17 18 18 2 3 10 3 10 10 5 6 10 6 10 10 20 25 26 25 26 26 13 19 19 21 28 28 22 29 29 30 31 32 31 32 32 22 33 33 21 34 34 107.6115 106.8065 127.4694 125.5149 106.3392 114.0746 109.0208 106.7062 108.8388 107.511 110.6684 111.0419 110.0424 106.9457 112.2357 108.8452 107.5175 112.1082 126.278 121.6115 105.9267 131.9202 122.1524 107.1869 105.4936 113.005 107.1561 113.9071 109.5988 105.9977 107.4454 110.0978 107.2113 111.8876 113.8017 112.5907 107.547 108.452 110.7048 110.6825 106.6265 108.8125 130.6927 120.4942 116.7209 122.3889 120.8892 117.591 120.7042 121.7048 111.3034 109.8824 111.0348 108.2569 107.9393 108.3225 121.5812 119.2439 119.1747 121.4603 119.4854 119.0543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 13 13 16 16 12 12 16 16 12 12 12 13 13 13 17 17 12 12 7 7 7 14 14 14 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 11 11 11 14 14 14 10 10 23 23 24 24 8 8 18 18 8 8 17 17 8 8 8 25 25 25 26 26 26 9 9 13 13 13 13 28 28 17 17 29 29 18 18 33 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 12 12 17 17 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 11 14 15 9 11 9 11 17 18 17 18 20 25 26 20 25 26 8 11 13 19 12 23 24 12 23 24 12 23 24 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 9 8 9 8 9 9 19 9 19 21 28 21 28 30 31 32 30 31 32 30 31 32 22 29 22 29 22 33 22 33 21 34 21 34 19 34 19 25.0912 -96.7874 143.6574 -0.8272 179.717 -175.7618 4.7824 0.4526 -179.8545 175.5138 -4.7933 89.2149 -148.5642 -33.6118 -84.8248 37.3961 152.3485 0.8411 -179.674 -0.5244 179.752 -41.4898 -166.375 77.1313 80.4889 -44.3963 -160.89 -159.5966 75.5181 -40.9755 -178.3691 -55.7292 64.2932 56.6344 179.2744 -60.7032 -61.3024 61.3376 -178.64 -60.0956 -177.6938 60.5887 62.6761 -54.9221 -176.6396 -178.5789 63.823 -57.8945 -143.1436 37.4484 -19.5034 161.0886 99.3866 -80.0214 0.0368 179.7936 -179.6934 0.0634 -179.6672 0.6725 -0.016 -179.6763 -61.4663 178.6267 58.8095 178.1128 58.2058 -61.6114 60.1012 -59.8057 -179.623 179.6545 -0.3478 -0.0419 179.9558 -0.0504 -179.8667 179.6154 -0.2009 -0.0235 179.9335 179.9788 -0.0642 0.0722 -179.885 179.8886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.1423191999998 AuxInfo=1/0/N:20,16,22,21,19,18,11,17,13,12,10,14,15,1,2,3,4,5,6,9,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,20.2/rA:34FFFFFFONN2CCC3C3CCCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s8s9s11;s8;s1s2s3s10;s4s5s6s10;s8;s9s13;s13;s17;s16;s18;s19s21;s11;s11;s16;s16;s7;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.122045 0.000000 2.111441 2.110601 0.000000 4.259583 4.194083 4.850650 0.000000 2.940026 3.829856 4.332382 2.118308 0.000000 3.215919 2.801350 4.226475 2.116796 2.116617 0.000000 3.588904 2.695295 3.012174 2.614184 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0.81393 0.76266 0.36729 0.85961 0.91817 0.82878 -0.00640 0.05519 0.20324 1.17430 0.81407 0.74796 0.52285 0.89934 0.95059 0.80126 0.04125 0.17084 0.24701 1.17434 0.81405 0.75249 0.54334 0.91570 0.94869 0.77114 0.01860 0.18805 0.22290 1.17420 0.81436 0.72622 0.67979 0.93868 0.92540 0.86592 0.22949 0.19970 0.10941 1.17438 0.81412 0.75451 0.52597 0.93503 0.91314 0.77103 0.13096 -0.03242 0.23812 1.17437 0.81414 0.75448 0.51590 0.92772 0.92035 0.77570 0.07129 0.02746 0.24259 0.50341 0.23588 0.49595 0.21672 0.50854 0.26203 0.51100 0.26683 0.43995 0.16010 0.51895 0.23806 0.51493 0.22862 0.51098 0.24563 0.51101 0.25939 0.51042 0.24767 0.51766 0.25136 0.51769 0.24815 -5.6175 4.5390 1.3904 7.3547 -131.4470 -116.2357 -131.0438 1.3959 2.6239 2.9635 -5.2048 10.0064 -4.8016 1.3959 2.6239 2.9635 -103.4125 5.6921 1.2728 -34.5403 6.2226 -17.4600 10.8280 3.5543 -1.4093 -1.2688 -5816.0454 -1369.2437 -839.5574 123.4602 22.5381 85.3171 47.8921 -32.8806 40.4145 -1204.0802 -1234.6429 -398.7095 29.4670 -9.4676 19.6155 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 0 314.1423191999998 AuxInfo=1/0/N:20,16,22,21,19,18,11,17,13,12,10,14,15,1,2,3,4,5,6,9,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,20.2/rA:34FFFFFFONN2CCC3C3CCCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s8s9s11;s8;s1s2s3s10;s4s5s6s10;s8;s9s13;s13;s17;s16;s18;s19s21;s11;s11;s16;s16;s7;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267971 0.000000 2.262742 2.261908 0.000000 4.337144 4.322201 4.882482 0.000000 2.785789 3.627326 4.314667 2.262824 0.000000 3.547006 2.774844 4.316134 2.260698 2.268575 0.000000 3.712817 2.875841 2.889397 2.801388 3.669677 2.864535 0.000000 4.484747 5.465357 3.540413 5.383712 5.360711 6.253162 4.217107 0.000000 4.641137 4.636176 3.183158 4.427809 5.145838 5.204834 2.538085 2.275544 0.000000 2.501603 2.488477 2.445948 2.438642 2.476146 2.479811 1.422821 3.798439 2.918316 0.000000 2.959783 3.828280 2.933297 2.923798 2.884659 3.805690 2.518046 2.582240 2.493341 1.576676 0.000000 3.835985 4.467602 2.896760 4.124919 4.369270 4.984287 2.863147 1.391006 1.351923 2.539009 1.502984 0.000000 5.560548 6.168301 4.121202 6.315291 6.569771 7.150120 4.720787 1.412391 2.310414 4.684981 3.715060 2.250747 0.000000 1.424845 1.393022 1.417906 3.820191 3.035977 2.998366 2.441144 4.161717 3.662406 1.573392 2.561945 3.222149 5.010034 0.000000 3.035035 3.034773 3.820510 1.409722 1.423664 1.394526 2.397556 5.079099 4.283510 1.563589 2.532640 3.847550 6.082892 2.580122 0.000000 4.552952 6.057279 4.182165 6.014446 5.522475 6.851706 5.293031 1.477347 3.701987 4.535996 3.180850 2.572494 2.569372 4.689361 5.618302 0.000000 5.621887 5.706702 3.914888 5.808494 6.440188 6.580206 3.869936 2.272218 1.407138 4.246938 3.653426 2.208638 1.434059 4.738231 5.663261 3.708317 0.000000 6.725341 7.399096 5.243323 7.709072 7.901387 8.541711 6.092279 2.577412 3.652113 6.070425 5.071650 3.642170 1.409812 6.267848 7.477158 3.217530 2.489165 0.000000 6.840126 6.619027 4.920643 6.871164 7.698587 7.573994 4.736728 3.615097 2.561747 5.392238 4.992303 3.596882 2.470502 5.836223 6.793034 4.985434 1.411543 2.900702 0.000000 4.140641 5.785578 3.852789 6.719190 5.801356 7.087578 5.754304 2.513010 4.482182 4.887554 3.866191 3.422062 3.378102 4.524490 6.016824 1.543109 4.469457 3.833792 5.662369 0.000000 7.749472 8.098471 6.003006 8.512659 8.933873 9.304149 6.645908 3.777364 4.192969 6.892013 6.078265 4.582684 2.401454 7.107848 8.340008 4.604654 2.807761 1.410897 2.473624 5.152238 0.000000 7.798879 7.759526 5.867307 8.152711 8.846742 8.882815 6.079112 4.175336 3.775602 6.609282 6.046391 4.565689 2.792079 6.924991 8.047471 5.323409 2.412848 2.476359 1.409434 5.923398 1.426212 0.000000 2.501185 4.010445 3.089943 3.497474 2.708486 4.157749 3.434615 2.768636 3.390579 2.211402 1.101711 2.173922 4.099991 2.673793 2.898629 2.825686 4.363304 5.334813 5.753993 3.286414 6.495792 6.669824 0.000000 3.839495 4.618471 3.997306 2.401610 2.906034 3.923685 2.888343 3.152193 2.933048 2.173911 1.106072 2.134552 4.227833 3.479735 2.564237 3.711933 4.105336 5.560667 5.384696 4.661434 6.534304 6.462037 1.780655 0.000000 5.652950 7.134972 5.194798 6.879059 6.516097 7.879094 6.203701 2.094389 4.334106 5.547333 4.131458 3.371833 2.725489 5.773179 6.611705 1.104531 4.051437 2.926719 5.172162 2.192345 4.321757 5.255967 3.844892 4.503084 0.000000 4.351319 6.038385 4.475536 5.445923 4.852974 6.440482 5.252128 2.105697 4.032281 4.318590 2.848425 2.744945 3.399921 4.647450 5.135720 1.104044 4.343805 4.190693 5.694892 2.191694 5.554838 6.178510 2.299993 3.172693 1.771087 0.000000 4.186740 3.603466 2.925462 3.463798 4.393475 3.900030 1.062926 3.535212 1.554950 2.017274 2.481465 2.247238 3.820158 2.947913 3.244465 4.790781 2.848166 5.164861 3.691594 5.379310 5.639775 5.039530 3.494900 2.876736 5.597676 4.904398 0.000000 7.010351 7.959900 5.759885 8.282657 8.257968 9.132360 6.865900 2.942616 4.509523 6.654847 5.524779 4.224931 2.199945 6.763334 8.008664 3.054860 3.491148 1.094812 3.995446 3.547333 2.185234 3.469807 5.587001 6.014072 2.478613 4.053911 6.005257 0.000000 7.189364 6.633522 5.225672 6.849377 7.897757 7.469015 4.607467 4.453931 2.890250 5.519523 5.380245 4.141576 3.466016 6.034173 6.838952 5.887603 2.182970 3.994443 1.093748 6.553578 3.472063 2.191600 6.259531 5.708855 6.160852 6.509312 3.611667 5.089193 0.000000 3.094887 4.800997 3.025030 6.144732 5.032593 6.233960 5.150337 2.808252 4.348671 4.180133 3.425788 3.280723 3.800537 3.590458 5.271414 2.199349 4.609898 4.512000 5.847986 1.103785 5.748050 6.312529 2.769173 4.354782 3.114381 2.552113 4.946455 4.425591 6.614412 0.000000 4.696474 6.566248 4.789648 7.393904 6.266957 7.778433 6.708082 3.457382 5.523825 5.722446 4.653140 4.389993 4.337467 5.326914 6.693025 2.181839 5.511974 4.622264 6.694868 1.104511 5.965510 6.864657 3.899000 5.351201 2.519557 2.529145 6.395988 4.118350 7.615900 1.789454 0.000000 4.755030 6.116068 3.999441 7.442881 6.655485 7.708896 6.105829 2.783865 4.611027 5.433810 4.544390 3.807531 3.186181 4.955546 6.716305 2.195784 4.310708 3.343324 5.312768 1.103549 4.538589 5.383593 4.144188 5.399110 2.558139 3.111342 5.619077 3.025152 6.245132 1.785084 1.790005 0.000000 8.695434 9.099369 6.961757 9.588675 9.961996 10.382416 7.734971 4.714748 5.287291 7.959420 7.110663 5.626768 3.400169 8.114598 9.410866 5.348383 3.902642 2.167900 3.453374 5.798890 1.095183 2.180903 7.463343 7.562666 4.906223 6.329533 6.731380 2.508033 4.363366 6.491922 6.496316 5.086255 0.000000 8.773222 8.568831 6.757560 9.026173 9.825951 9.717105 6.872960 5.269008 4.706212 7.529551 7.063605 5.603050 3.886765 7.834413 8.955527 6.409198 3.410236 3.454719 2.169053 6.968396 2.179439 1.095000 7.727520 7.453823 6.301307 7.270088 5.841098 4.356748 2.523310 7.351940 7.897295 6.366060 2.491860 0.000000 0.5229087 0.1720203 0.1600456 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10643 LenP2D= 34207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.61D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1284.53582796321 -1284.50147833602 0.034349627193 -1284.87898306319 -0.377504727172 -1284.91329499669 -0.034311933495 -1284.94094834830 -0.027653351616 -1284.94609339444 -0.005145046133 -1284.94640394999 -0.000310555557 -1284.94643279878 -0.000028848784 -1284.94643679374 -0.000003994963 -1284.94662986010 -0.000193066360 -1284.94663224246 -0.000002382354 -1284.94663202075 0.000000221705 -1284.94663232316 -0.000000302410 -1284.94663234057 -0.000000017410 -1284.94663234162 -0.000000001049 -1284.94663234171 -0.000000000089 -1284.94663234176 -0.000000000054 -1284.94663234 17 1.280616318732e+03 -7.093115759719e+03 2.493299784508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. -2.21007927e+00 1.78579898e+00 5.47016589e-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 9 9 9 9 9 9 8 7 7 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 0.030539787 0.069206524 0.002106355 0.037839605 -0.050147676 -0.023589191 -0.072249622 -0.003051279 -0.010715439 -0.011026847 -0.031716113 0.059980790 0.003072331 0.073786600 0.003826323 0.036364323 -0.031505994 -0.049516836 -0.020131658 -0.032542102 0.002966727 0.003765553 -0.009444510 0.000733955 0.010270427 -0.001525302 -0.000655837 0.006310443 0.004057964 -0.003012375 0.004651430 0.015049468 0.014969145 -0.020335986 0.001810510 -0.002187512 0.006833482 -0.005478325 0.002474837 0.009513936 -0.008340029 0.030605900 -0.028524123 -0.001326546 -0.014787766 -0.002218000 0.001118517 0.009521714 0.004214044 0.008390156 0.000905751 0.015133532 0.012916868 0.003715457 0.018456791 -0.005928124 0.003341706 0.001060894 0.003479965 -0.009375402 -0.014967990 -0.010076224 -0.003358318 -0.017772490 0.002292807 -0.003443182 -0.000138729 -0.006536723 -0.001346118 0.003362893 -0.001026015 -0.008942819 0.005577106 -0.004213824 -0.001862541 -0.005422478 -0.001899199 -0.003031543 0.003684880 0.009462795 0.000797447 -0.003207957 0.006344105 -0.000400594 0.000164061 -0.003675621 -0.000121125 0.004241443 -0.002433995 0.000187270 0.000188459 0.005202530 0.001710709 -0.003649504 -0.001297501 -0.000308434 -0.003146059 0.001704970 -0.000593607 -0.002453978 -0.002658675 -0.000595450 0.073786600 0.019210171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1284.98912933271 -1284.98914805166 -0.000018718955 -1284.98914775587 0.000000295787 -1284.98914819356 -0.000000437691 -1284.98914820550 -0.000000011939 -1284.98914821970 -0.000000014199 -1284.98914821985 -0.000000000145 -1284.98914821988 -0.000000000037 -1284.98914822 8 1.279346602781e+03 -7.057329676619e+03 2.476416254340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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 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 -24.316857 -24.316776 -24.315898 -24.314326 -24.314087 -24.314002 -18.763735 -14.089344 -14.026512 -10.163631 -10.162808 -10.037356 -10.007409 -9.979275 -9.967835 -9.961673 -9.955750 -9.934451 -9.927050 -9.925919 -9.923186 -9.918469 -1.205908 -1.200876 -1.129000 -1.125481 -1.124651 -1.121214 -0.975907 -0.954588 -0.853625 -0.796408 -0.769680 -0.730524 -0.717082 -0.695530 -0.667309 -0.657483 -0.621192 -0.597875 -0.583314 -0.571317 -0.547825 -0.544542 -0.536100 -0.529094 -0.524249 -0.512934 -0.497015 -0.491513 -0.477269 -0.457340 -0.444764 -0.436198 -0.433301 -0.422941 -0.412498 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0.686312 0.706192 0.717122 0.748768 0.762162 0.791826 0.798039 0.828328 0.830555 0.838001 0.855776 0.871403 0.887321 0.893314 0.903369 0.918418 0.922250 0.928887 0.954125 0.963985 0.975420 0.981473 0.991325 1.014911 1.024586 1.041281 1.043795 1.052825 1.054495 1.064337 1.077341 1.083660 1.088238 1.115677 1.125270 1.132686 1.147577 1.157334 1.173305 1.186612 1.189156 1.198989 1.222791 1.232899 1.255713 1.281558 1.307167 1.424719 1.448429 1.496634 1.544953 1.746122 1.827339 1.856076 1.938664 1.962794 2.130423 2.150558 22.223735 22.325976 22.359142 22.463737 22.485259 22.521464 22.536177 22.560335 22.596119 22.626474 22.641113 22.661284 22.754164 31.492651 31.565795 41.573235 52.896862 52.919217 52.964028 52.971009 53.029197 53.040789 37.166500 37.166768 37.166055 37.166069 37.166686 37.166408 29.116313 22.044450 22.045163 15.964503 15.964735 15.958826 15.954661 15.958815 15.953109 15.954527 15.952967 15.954965 15.956305 15.954768 15.956350 15.956868 3.256095 3.323914 3.845745 3.883374 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1.279346602781D+03 PT6713.200S 2018-04-23T04:39:26.000+02:00 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 F F F F F F O N N 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 -0.135289 -0.103943 -0.126081 -0.113716 -0.131958 -0.105493 -0.429653 -0.227994 -0.163789 0.025566 -0.625455 0.318542 0.268714 0.330077 0.335921 -0.386978 0.023222 -0.369468 -0.349308 -0.663159 -0.224838 -0.223990 0.260704 0.287324 0.229430 0.222178 0.399946 0.242992 0.256456 0.243388 0.229605 0.241909 0.230979 0.234160 0.00000 -24.31400 -18.76374 -14.08934 -14.02651 -10.16363 -10.16281 -10.03736 -10.00741 -9.97928 -9.96784 -9.96167 -9.95575 -9.93445 -9.92705 -9.92592 -9.92319 -9.91847 -1.20591 -1.20088 -1.12900 -1.12548 -1.12465 -1.12121 -0.97591 -0.95459 -0.85362 -0.79641 -0.76968 -0.73052 -0.71708 -0.69553 -0.66731 -0.65748 -0.62119 -0.59787 -0.58331 -0.57132 -0.54782 -0.54454 -0.53610 -0.52909 -0.52425 -0.51293 -0.49702 -0.49151 -0.47727 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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 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 -24.31686 -24.31678 -24.31590 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13103 0.86123 1.03092 0.91097 1.36945 1.12414 1.41348 0.48091 0.34604 0.49877 1.13104 0.86119 1.03496 0.90486 1.29743 1.30761 1.30465 0.42578 0.42979 0.42379 1.13103 0.86122 1.03128 0.91207 1.14840 1.40858 1.35159 0.35353 0.49976 0.46098 1.13103 0.86121 1.03267 0.90788 1.41379 1.37516 1.12013 0.49241 0.47762 0.33449 1.13103 0.86123 1.03105 0.91217 1.36434 1.13579 1.40742 0.46697 0.35064 0.50034 1.13103 0.86120 1.03442 0.90709 1.25544 1.30528 1.34891 0.39555 0.42978 0.45509 1.13233 0.85940 0.94129 0.92825 1.13114 0.99275 1.31963 0.32014 0.28330 0.50713 1.15919 0.83095 0.82501 0.73980 0.97763 0.97988 1.12902 0.07566 0.08272 0.40813 1.15961 0.83045 0.85788 0.82393 0.97500 1.04704 0.94721 0.14827 0.16064 0.33534 1.17442 0.81396 0.74053 0.53218 0.86210 0.81168 0.85344 0.06311 0.03133 0.06823 1.17416 0.81411 0.71336 0.72000 0.85264 0.92502 0.93379 0.08948 0.18994 0.22214 1.17437 0.81406 0.77125 0.28647 0.89037 0.83631 0.82262 -0.11113 -0.03862 0.17635 1.17430 0.81393 0.76012 0.31684 0.87729 0.88658 0.84184 -0.09819 -0.03854 0.20621 1.17494 0.81371 0.82204 0.30470 0.68326 0.69648 0.88567 0.07774 0.07833 0.08713 1.17490 0.81372 0.81659 0.30511 0.85372 0.68265 0.73802 0.08511 0.07424 0.08913 1.17430 0.81428 0.73452 0.64856 0.97115 0.74276 0.92534 0.19971 0.07255 0.10798 1.17431 0.81394 0.76310 0.34159 0.85261 0.92453 0.83005 0.00400 0.01312 0.19196 1.17433 0.81410 0.74651 0.54435 0.89395 0.94304 0.79528 0.04180 0.16765 0.25026 1.17437 0.81407 0.75180 0.55749 0.90846 0.94425 0.76676 0.02378 0.18272 0.22659 1.17423 0.81438 0.72555 0.68819 0.93655 0.91949 0.85836 0.22496 0.19611 0.11128 1.17441 0.81414 0.75466 0.53819 0.93099 0.90531 0.76421 0.13246 -0.03193 0.24198 1.17441 0.81416 0.75479 0.52970 0.91868 0.91832 0.76734 0.06020 0.03602 0.24635 0.50755 0.21602 0.50252 0.20129 0.51341 0.25438 0.51441 0.25418 0.42540 0.17034 0.51414 0.24614 0.51214 0.23155 0.50819 0.24932 0.50801 0.26447 0.50879 0.25390 0.51497 0.25491 0.51480 0.25215 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 F F F F F F O N N 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 -0.166944 -0.121100 -0.158443 -0.146394 -0.160981 -0.123795 -0.415354 -0.207993 -0.285371 0.049015 -0.634641 0.377957 0.259618 0.375992 0.366814 -0.391149 0.090798 -0.371264 -0.350278 -0.649104 -0.224417 -0.219965 0.276433 0.296187 0.232211 0.231410 0.404255 0.239718 0.256307 0.242484 0.227513 0.237307 0.230119 0.233056 0.00000 -2.58253230e+00 2.00649615e+00 5.74543286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5641 5.1000 1.4603 8.4398 -128.5617 -117.4662 -131.8419 2.1751 2.3034 3.1491 -2.6051 8.4904 -5.8853 2.1751 2.3034 3.1491 -113.2415 19.5180 -2.5873 -42.6490 5.1503 -16.0129 9.0434 5.9182 -1.1108 -0.9361 -5681.6913 -1448.8288 -860.6368 141.6410 43.3085 122.7718 71.9176 -6.4119 65.6261 -1195.8541 -1225.7859 -413.9731 38.4794 0.8109 26.9671 0 -1284.9891482 8.03E-9 3.442E-5 -1.9368048,6.3123779,-4.3755731,1.6171072,1.7125191,2.341269 C01 [X(C13H12F6N2O1)] -2.5825323 2.0064962 0.5745433 @ 0.000010976 -0.000000712 -0.000005399 0.000011830 0.000019562 -0.000024568 0.000046965 0.000003397 -0.000008563 0.000004562 0.000006254 -0.000062536 0.000006106 0.000005148 -0.000031125 0.000045861 -0.000021441 -0.000002122 -0.000121765 -0.000058299 0.000052557 0.000051690 0.000010829 0.000009032 -0.000006253 -0.000009511 0.000059164 0.000025441 0.000078096 -0.000119255 -0.000000518 0.000042908 0.000077081 -0.000056653 -0.000052248 -0.000035126 -0.000017323 0.000002433 -0.000011033 -0.000069280 -0.000047963 0.000068273 -0.000057365 -0.000014368 0.000089240 -0.000026816 0.000000066 0.000035028 0.000031908 0.000013209 -0.000009628 0.000029872 0.000015419 0.000001338 0.000020999 0.000000518 0.000000305 0.000002044 0.000003819 0.000002021 -0.000020211 -0.000016270 -0.000005318 -0.000014468 0.000006080 -0.000002409 0.000007780 -0.000006083 0.000002587 -0.000008697 0.000011368 -0.000037976 0.000010874 -0.000002579 -0.000001303 -0.000005914 0.000002208 -0.000008684 0.000113852 0.000015063 -0.000034128 -0.000005122 0.000007201 0.000000432 -0.000004821 -0.000007955 -0.000000411 0.000007484 -0.000005985 0.000001531 -0.000001011 0.000004496 0.000000094 -0.000008752 -0.000002600 -0.000003016 -0.000003174 0.000005569 0.000002636 -0.000000100 -0.000007625 0.000001282 314.1423191999998 AuxInfo=1/0/N:20,16,22,21,19,18,11,17,13,12,10,14,15,1,2,3,4,5,6,9,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,20.2/rA:34FFFFFFONN2CCC3C3CCCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s8s9s11;s8;s1s2s3s10;s4s5s6s10;s8;s9s13;s13;s17;s16;s18;s19s21;s11;s11;s16;s16;s7;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000294319 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H12F6N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1423191999998 0 1 AuxInfo=1/0/N:20,16,22,21,19,18,11,17,13,12,10,14,15,1,2,3,4,5,6,9,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,20.2/rA:34FFFFFFONN2CCC3C3CCCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s8s9s11;s8;s1s2s3s10;s4s5s6s10;s8;s9s13;s13;s17;s16;s18;s19s21;s11;s11;s16;s16;s7;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14864.inp" -scrdir="/scratch/" chk=000294319-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 000294319 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 19 19 19 19 19 19 16 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1 1 1 1 1 0 2 2 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 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| 0.000222 0.000061 0.134754 0.029452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.048339e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2016.5777112621 244 576 244 83 83 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 34 34 34 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 0 314.1423191999998 AuxInfo=1/0/N:20,16,22,21,19,18,11,17,13,12,10,14,15,1,2,3,4,5,6,9,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,20.2/rA:34FFFFFFONN2CCC3C3CCCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s8s9s11;s8;s1s2s3s10;s4s5s6s10;s8;s9s13;s13;s17;s16;s18;s19s21;s11;s11;s16;s16;s7;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267971 0.000000 2.262742 2.261907 0.000000 4.337144 4.322201 4.882481 0.000000 2.785789 3.627327 4.314667 2.262824 0.000000 3.547006 2.774844 4.316133 2.260698 2.268575 0.000000 3.712817 2.875840 2.889396 2.801388 3.669677 2.864534 0.000000 4.484747 5.465357 3.540413 5.383712 5.360710 6.253161 4.217106 0.000000 4.641137 4.636175 3.183157 4.427809 5.145838 5.204833 2.538085 2.275544 0.000000 2.501603 2.488477 2.445947 2.438642 2.476147 2.479811 1.422821 3.798438 2.918315 0.000000 2.959784 3.828280 2.933296 2.923798 2.884660 3.805690 2.518045 2.582239 2.493340 1.576677 0.000000 3.835985 4.467602 2.896759 4.124919 4.369270 4.984287 2.863148 1.391005 1.351924 2.539009 1.502984 0.000000 5.560548 6.168300 4.121202 6.315292 6.569771 7.150120 4.720787 1.412392 2.310414 4.684981 3.715060 2.250747 0.000000 1.424845 1.393022 1.417905 3.820192 3.035977 2.998366 2.441144 4.161717 3.662406 1.573392 2.561945 3.222149 5.010034 0.000000 3.035036 3.034772 3.820510 1.409722 1.423664 1.394526 2.397556 5.079099 4.283510 1.563590 2.532641 3.847551 6.082892 2.580122 0.000000 4.552952 6.057279 4.182165 6.014446 5.522475 6.851706 5.293030 1.477348 3.701988 4.535996 3.180849 2.572493 2.569372 4.689361 5.618302 0.000000 5.621887 5.706701 3.914888 5.808494 6.440188 6.580205 3.869936 2.272217 1.407139 4.246938 3.653425 2.208638 1.434059 4.738231 5.663261 3.708317 0.000000 6.725340 7.399096 5.243323 7.709072 7.901387 8.541710 6.092279 2.577412 3.652114 6.070425 5.071649 3.642170 1.409812 6.267847 7.477157 3.217530 2.489165 0.000000 6.840127 6.619028 4.920643 6.871164 7.698587 7.573993 4.736729 3.615097 2.561748 5.392238 4.992303 3.596882 2.470502 5.836223 6.793035 4.985434 1.411543 2.900702 0.000000 4.140641 5.785578 3.852789 6.719190 5.801356 7.087578 5.754304 2.513010 4.482182 4.887554 3.866191 3.422061 3.378102 4.524491 6.016824 1.543108 4.469456 3.833791 5.662370 0.000000 7.749472 8.098471 6.003006 8.512659 8.933873 9.304148 6.645908 3.777364 4.192969 6.892013 6.078264 4.582684 2.401453 7.107847 8.340008 4.604654 2.807761 1.410897 2.473624 5.152237 0.000000 7.798879 7.759526 5.867307 8.152711 8.846743 8.882815 6.079112 4.175336 3.775602 6.609282 6.046391 4.565689 2.792079 6.924991 8.047472 5.323410 2.412848 2.476359 1.409435 5.923398 1.426212 0.000000 2.501184 4.010445 3.089943 3.497474 2.708486 4.157749 3.434615 2.768636 3.390580 2.211402 1.101711 2.173922 4.099992 2.673793 2.898629 2.825686 4.363304 5.334813 5.753994 3.286413 6.495792 6.669824 0.000000 3.839495 4.618471 3.997305 2.401611 2.906034 3.923685 2.888343 3.152193 2.933049 2.173911 1.106072 2.134553 4.227833 3.479736 2.564238 3.711933 4.105337 5.560666 5.384696 4.661434 6.534304 6.462038 1.780656 0.000000 5.652949 7.134972 5.194798 6.879059 6.516097 7.879093 6.203701 2.094389 4.334107 5.547333 4.131458 3.371832 2.725489 5.773179 6.611705 1.104531 4.051437 2.926719 5.172162 2.192344 4.321757 5.255967 3.844892 4.503083 0.000000 4.351318 6.038384 4.475535 5.445923 4.852974 6.440482 5.252127 2.105697 4.032281 4.318589 2.848424 2.744944 3.399921 4.647450 5.135720 1.104043 4.343804 4.190692 5.694892 2.191694 5.554837 6.178509 2.299992 3.172693 1.771087 0.000000 4.186740 3.603466 2.925462 3.463799 4.393476 3.900030 1.062926 3.535212 1.554950 2.017274 2.481465 2.247239 3.820158 2.947913 3.244466 4.790781 2.848166 5.164860 3.691594 5.379310 5.639775 5.039530 3.494901 2.876737 5.597676 4.904398 0.000000 7.010351 7.959899 5.759884 8.282657 8.257968 9.132359 6.865899 2.942616 4.509523 6.654846 5.524778 4.224930 2.199944 6.763334 8.008663 3.054860 3.491148 1.094812 3.995446 3.547332 2.185233 3.469806 5.587000 6.014071 2.478613 4.053910 6.005256 0.000000 7.189364 6.633521 5.225672 6.849377 7.897757 7.469014 4.607467 4.453931 2.890249 5.519522 5.380245 4.141575 3.466015 6.034172 6.838952 5.887603 2.182970 3.994443 1.093747 6.553577 3.472063 2.191600 6.259531 5.708855 6.160851 6.509311 3.611666 5.089192 0.000000 3.094886 4.800997 3.025030 6.144732 5.032593 6.233960 5.150337 2.808252 4.348672 4.180133 3.425788 3.280723 3.800538 3.590457 5.271414 2.199349 4.609898 4.512000 5.847986 1.103786 5.748050 6.312529 2.769173 4.354782 3.114382 2.552112 4.946455 4.425592 6.614412 0.000000 4.696474 6.566247 4.789648 7.393904 6.266958 7.778433 6.708081 3.457382 5.523825 5.722445 4.653140 4.389992 4.337467 5.326913 6.693025 2.181838 5.511974 4.622263 6.694868 1.104511 5.965509 6.864657 3.898999 5.351201 2.519557 2.529145 6.395988 4.118350 7.615899 1.789455 0.000000 4.755030 6.116068 3.999441 7.442881 6.655485 7.708896 6.105829 2.783866 4.611027 5.433810 4.544390 3.807531 3.186181 4.955546 6.716305 2.195784 4.310708 3.343324 5.312769 1.103549 4.538589 5.383593 4.144188 5.399110 2.558140 3.111342 5.619078 3.025152 6.245132 1.785084 1.790004 0.000000 8.695434 9.099369 6.961757 9.588675 9.961996 10.382416 7.734971 4.714748 5.287291 7.959419 7.110662 5.626767 3.400168 8.114598 9.410865 5.348383 3.902642 2.167900 3.453373 5.798890 1.095182 2.180903 7.463343 7.562665 4.906223 6.329533 6.731380 2.508033 4.363365 6.491922 6.496315 5.086255 0.000000 8.773223 8.568831 6.757561 9.026173 9.825952 9.717104 6.872961 5.269008 4.706213 7.529551 7.063605 5.603050 3.886765 7.834413 8.955527 6.409199 3.410236 3.454719 2.169053 6.968396 2.179439 1.095001 7.727520 7.453823 6.301307 7.270088 5.841098 4.356748 2.523310 7.351941 7.897295 6.366061 2.491860 0.000000 C13H12F6N2O 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 0 314.1423191999998 AuxInfo=1/0/N:20,16,22,21,19,18,11,17,13,12,10,14,15,1,2,3,4,5,6,9,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,20.2/rA:34FFFFFFONN2CCC3C3CCCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s8s9s11;s8;s1s2s3s10;s4s5s6s10;s8;s9s13;s13;s17;s16;s18;s19s21;s11;s11;s16;s16;s7;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5229088 0.1720203 0.1600456 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= 12246 NPrTT= 64044 LenC2= 10643 LenP2D= 34207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.61D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1284.55928442660 -1284.40939538972 0.149889036882 -1284.92317771864 -0.513782328913 -1284.97359681144 -0.050419092809 -1284.98373663906 -0.010139827612 -1284.98850361248 -0.004766973422 -1284.98883266689 -0.000329054414 -1284.98885864762 -0.000025980727 -1284.98915260410 -0.000293956482 -1284.98915411350 -0.000001509401 -1284.98915433048 -0.000000216984 -1284.98915512263 -0.000000792145 -1284.98915518149 -0.000000058858 -1284.98915518409 -0.000000002605 -1284.98915518443 -0.000000000336 -1284.98915518450 -0.000000000076 -1284.98915518442 0.000000000088 -1284.98915518 17 1.279346496889e+03 -7.057329885186e+03 2.476416521851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 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= 770000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.62D+02 1.24D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.03D+02 1.75D+00. 102 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 4.72D-01 6.26D-02. 102 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.83D-04 2.15D-03. 86 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 6.91D-08 2.31D-05. 14 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 8.79D-12 3.10D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.66D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 511 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.028 -9.137 161.309 12.308 -15.207 102.241 367.500 -9.786 322.853 30.858 -46.680 172.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4154.700S 2018-04-23T04:56:53.000+02:00 -24.31686 -24.31675 -24.31588 -24.31433 -24.31409 -24.31400 -18.76374 -14.08933 -14.02650 -10.16364 -10.16281 -10.03738 -10.00739 -9.97927 -9.96783 -9.96167 -9.95575 -9.93446 -9.92706 -9.92592 -9.92319 -9.91847 -1.20590 -1.20087 -1.12899 -1.12548 -1.12465 -1.12121 -0.97590 -0.95459 -0.85362 -0.79641 -0.76969 -0.73052 -0.71708 -0.69553 -0.66731 -0.65748 -0.62119 -0.59787 -0.58331 -0.57132 -0.54783 -0.54454 -0.53611 -0.52909 -0.52424 -0.51293 -0.49701 -0.49151 -0.47727 -0.45734 -0.44476 -0.43619 -0.43330 -0.42294 -0.41249 -0.40876 -0.40516 -0.40355 -0.39903 -0.39396 -0.39319 -0.38217 -0.37730 -0.37402 -0.36595 -0.36460 -0.36329 -0.36158 -0.35652 -0.35369 -0.34976 -0.34732 -0.34209 -0.33877 -0.32071 -0.31737 -0.29210 -0.25328 -0.24539 -0.23025 -0.22399 -0.07800 -0.04045 -0.02568 -0.01387 0.00557 0.02660 0.03368 0.03725 0.04755 0.05209 0.06291 0.07090 0.08050 0.08394 0.09448 0.09889 0.11152 0.11813 0.12141 0.12808 0.13554 0.13860 0.14620 0.15229 0.15428 0.17016 0.17282 0.17533 0.18756 0.19464 0.19721 0.21067 0.21609 0.22236 0.22537 0.23856 0.24999 0.25631 0.26112 0.26464 0.27609 0.27919 0.29611 0.30013 0.30714 0.31323 0.32256 0.32664 0.33705 0.33793 0.35183 0.35459 0.35948 0.36425 0.36996 0.37334 0.38051 0.38230 0.39650 0.40292 0.41390 0.41767 0.43027 0.44286 0.45376 0.46074 0.47416 0.49496 0.50331 0.50826 0.51777 0.53348 0.56071 0.58924 0.59889 0.60405 0.61328 0.62496 0.65051 0.66160 0.67490 0.68631 0.70621 0.71714 0.74877 0.76216 0.79184 0.79805 0.82832 0.83056 0.83802 0.85578 0.87136 0.88736 0.89331 0.90337 0.91842 0.92225 0.92890 0.95410 0.96398 0.97542 0.98145 0.99132 1.01491 1.02457 1.04125 1.04375 1.05282 1.05449 1.06433 1.07734 1.08365 1.08823 1.11565 1.12528 1.13270 1.14759 1.15732 1.17331 1.18662 1.18915 1.19896 1.22282 1.23290 1.25572 1.28158 1.30719 1.42477 1.44842 1.49669 1.54494 1.74610 1.82729 1.85607 1.93865 1.96280 2.13038 2.15056 22.22372 22.32597 22.35913 22.46374 22.48526 22.52145 22.53617 22.56033 22.59612 22.62648 22.64112 22.66128 22.75416 31.49267 31.56581 41.57322 52.89687 52.91923 52.96403 52.97101 53.02921 53.04079 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 F F F F F F O N N 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 -0.166946 -0.121099 -0.158472 -0.146379 -0.160865 -0.123724 -0.415177 -0.208153 -0.285418 0.048160 -0.634355 0.378195 0.259650 0.376300 0.366689 -0.391070 0.090746 -0.371244 -0.350204 -0.649145 -0.224481 -0.219894 0.276400 0.296181 0.232198 0.231384 0.404227 0.239717 0.256290 0.242464 0.227524 0.237314 0.230148 0.233038 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 F F F F F F O N N C C C C C C C C C C C C C -0.166946 -0.121099 -0.158472 -0.146379 -0.160865 -0.123724 -0.010950 -0.208153 -0.285418 0.048160 -0.061774 0.378195 0.259650 0.376300 0.366689 0.072512 0.090746 -0.131527 -0.093914 0.058158 0.005667 0.013144 0.00000 2.68907690e+00 1.70042162e+00 -9.50775143e-01 2.15027908e+02 -9.13688950e+00 1.61309119e+02 1.23082988e+01 -1.52069223e+01 1.02241106e+02 -7.5447 -3.6353 -0.0010 -0.0009 -0.0007 5.7095 18.9214 30.7869 37.8766 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5127 30.6352 37.8214 48.6679 59.9579 89.7521 108.9315 123.5721 136.9054 185.6659 199.5843 215.0344 230.5027 242.9546 259.2868 281.5563 288.4550 290.7269 300.2345 315.4310 361.4281 404.5601 412.1082 434.9190 456.6499 463.4440 484.9822 507.3146 542.7628 554.8470 567.6772 586.4286 598.3606 629.1779 652.2307 682.3305 702.0224 734.1197 755.9125 765.7225 781.7030 837.1966 857.7826 881.6066 905.6925 923.0975 940.1229 952.2930 966.2054 982.0608 986.8590 999.2982 1010.6484 1042.0272 1049.4594 1077.6069 1084.5050 1091.9752 1101.1937 1134.9990 1149.9577 1160.9732 1172.3413 1182.2683 1228.8766 1255.6427 1276.4273 1290.3838 1324.6606 1332.9662 1344.0696 1396.1537 1403.8894 1425.3533 1445.4257 1456.0676 1467.9121 1474.7337 1481.4734 1491.9709 1498.7073 1575.3185 1600.3296 1631.7945 2378.5642 2995.9441 3013.4535 3019.2162 3068.1069 3090.0020 3096.9916 3103.9829 3136.2403 3147.9200 3162.4813 3176.0923 11.8693 5.9267 8.1517 3.3504 8.8984 4.3049 5.0618 6.8793 11.0017 5.9139 1.3848 5.6359 5.7945 4.6667 7.4701 2.6058 7.3813 5.7455 5.8108 6.4252 4.7479 11.6492 3.7860 3.0612 16.7673 11.8145 15.0698 6.1273 6.2647 6.0442 5.0059 3.8587 6.2801 10.1089 7.4975 5.5887 5.1802 4.1690 1.4297 3.5506 1.3513 3.7908 1.4644 4.2818 5.0523 2.2632 1.3959 2.7860 2.4940 1.3381 2.4619 2.8520 2.0259 9.8272 9.7586 5.7786 2.5862 5.5685 2.2765 1.5281 3.6897 2.0532 1.3993 7.1511 1.9521 2.6920 1.3743 1.6787 1.7342 1.8682 1.3728 1.2107 3.7389 3.1451 2.0347 1.4567 1.0593 3.1017 1.1097 2.6159 1.4296 1.4438 4.5590 5.4692 1.0781 1.0357 1.0638 1.0608 1.1030 1.0975 1.0998 1.1021 1.0860 1.0905 1.0957 1.0996 0.0024 0.0033 0.0069 0.0047 0.0188 0.0204 0.0354 0.0619 0.1215 0.1201 0.0325 0.1535 0.1814 0.1623 0.2959 0.1217 0.3619 0.2861 0.3086 0.3767 0.3654 1.1233 0.3788 0.3412 2.0601 1.4951 2.0884 0.9291 1.0873 1.0963 0.9505 0.7818 1.3248 2.3578 1.8792 1.5330 1.5042 1.3238 0.4813 1.2266 0.4865 1.5654 0.6348 1.9608 2.4418 1.1362 0.7269 1.4886 1.3718 0.7603 1.4126 1.6780 1.2192 6.2869 6.3324 3.9536 1.7921 3.9121 1.6265 1.1598 2.8748 1.6305 1.1331 5.8892 1.7369 2.5006 1.3192 1.6469 1.7929 1.9558 1.4612 1.3905 4.3417 3.7646 2.5047 1.8197 1.3449 3.9745 1.4349 3.4308 1.8920 2.1110 6.8793 8.5803 3.5937 5.4773 5.6919 5.6976 6.1176 6.1739 6.2153 6.2563 6.2933 6.3671 6.4563 6.5351 0.2191 0.9437 0.0544 0.1104 0.2723 0.9362 2.0525 1.0115 2.3686 0.3253 0.2445 4.6782 1.2461 1.9976 0.1641 3.4673 3.0005 2.8698 0.1323 2.7017 36.5464 2.8574 6.7939 5.2520 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