Gaussian 09 GINC-KIMIK2020 CBGUSER 000294320 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 316.1350191999998 0 1 AuxInfo=1/0/N:22,21,20,19,11,18,17,16,15,12,10,13,14,1,2,3,4,5,6,9,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,20.2/rA:33FFFFFFOON2CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s7s9s11;s1s2s3s10;s4s5s6s10;s7;s9s15;;s17;s15s17;s16s18;s17;s18;s11;s11;s8;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7229.inp" -scrdir="/scratch/" chk=000294320.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294320 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 19 19 19 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 0 0 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 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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 10 11 11 11 15 15 16 17 17 17 18 18 19 20 21 21 21 22 22 22 13 13 13 14 14 14 12 15 10 25 12 16 11 13 14 12 23 24 16 19 20 18 19 21 20 22 26 27 28 29 30 31 32 33 1.3385 1.337 1.339 1.3399 1.3391 1.3335 1.443 1.3973 1.4106 1.0043 1.3134 1.4209 1.5387 1.5713 1.567 1.4766 1.1219 1.1223 1.427 1.3886 1.3982 1.4302 1.4001 1.4933 1.3969 1.4949 1.0865 1.0899 1.1005 1.1007 1.0985 1.0987 1.1 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 12 8 8 8 11 11 13 10 10 10 12 12 23 7 7 9 1 1 1 2 2 3 4 4 4 5 5 6 7 7 16 9 9 15 18 18 19 17 17 20 15 15 17 16 16 18 17 17 17 28 28 29 18 18 18 31 31 32 7 8 9 10 10 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 15 25 16 11 13 14 13 14 14 12 23 24 23 24 24 9 11 11 2 3 10 3 10 10 5 6 10 6 10 10 16 19 19 15 20 20 19 21 21 20 22 22 17 26 26 18 27 27 28 29 30 29 30 30 31 32 33 32 33 33 103.6297 111.8634 106.1133 113.3646 107.1413 101.494 111.9134 110.9919 111.4512 113.8293 110.9407 109.4475 109.1289 108.2062 104.8696 113.7572 113.5534 132.6754 104.5924 104.7921 114.7498 104.2791 114.8254 112.4937 104.2675 104.5639 113.7551 105.4908 114.5073 113.2442 108.3083 128.2506 123.4405 108.1844 132.266 119.5486 121.2384 119.9935 118.768 121.3199 119.808 118.872 116.3924 121.4278 122.1798 118.0601 120.0013 121.9384 111.3839 111.3155 112.9136 107.1748 106.8835 106.8452 112.669 111.3865 111.4492 106.7667 106.8192 107.4393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 25 25 25 16 16 12 12 8 8 8 13 13 13 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 11 11 11 13 13 13 10 10 23 23 24 24 7 7 19 19 7 7 16 16 9 9 15 15 19 19 21 21 18 18 21 21 18 18 18 19 19 19 17 17 22 22 17 17 17 20 20 20 7 7 7 7 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 12 12 15 15 10 10 10 12 12 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 9 11 16 19 11 13 14 7 11 15 20 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 7 9 7 9 7 9 9 20 9 20 17 26 17 26 18 27 18 27 20 22 20 22 15 26 15 26 28 29 30 28 29 30 16 27 16 27 31 32 33 31 32 33 0.8319 179.6483 -0.7976 179.4849 37.9051 -86.0596 156.9875 -0.4961 -179.0202 -0.0395 -179.669 -65.2216 171.2341 55.9877 56.1001 -67.4443 177.3093 -178.6908 57.7648 -57.4815 171.6656 -67.0738 51.9841 46.8172 168.0778 -72.8644 -78.138 43.1225 162.1804 -76.4841 163.743 42.7279 44.279 -75.4939 163.4909 169.7473 49.9744 -71.0407 64.8791 -116.5945 -170.5982 7.9282 -57.0194 121.507 0.559 -179.7561 -179.7069 -0.022 179.7179 -0.277 0.0394 -179.9555 179.5906 -0.2684 -0.0048 -179.8638 0.0066 179.9297 -179.9539 -0.0308 -0.0312 179.9636 179.9297 -0.0755 -59.5425 60.0082 -179.8163 120.496 -119.9532 0.2222 0.012 179.8681 -179.9118 -0.0557 179.9134 -60.1317 59.8466 -0.1616 119.7933 -120.2284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 62623 LenC2= 9912 LenP2D= 31785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.63D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00351 0.00575 0.00812 0.00844 0.00903 0.01464 0.01516 0.01571 0.01711 0.01813 0.01889 0.01925 0.01977 0.02121 0.02146 0.02167 0.03133 0.04529 0.04823 0.05359 0.05955 0.07159 0.07178 0.07179 0.07223 0.07467 0.07863 0.08378 0.08647 0.08780 0.09342 0.13079 0.15479 0.15941 0.15963 0.16000 0.16000 0.16000 0.16000 0.16001 0.16067 0.16566 0.18097 0.20405 0.23163 0.23753 0.23993 0.24286 0.24946 0.24999 0.25000 0.25000 0.25004 0.25045 0.25153 0.25622 0.26193 0.27005 0.28062 0.31279 0.31541 0.32015 0.32763 0.33013 0.33571 0.33615 0.33662 0.33698 0.33818 0.33839 0.34051 0.34819 0.35190 0.35416 0.38202 0.38331 0.40746 0.41337 0.42338 0.43783 0.44337 0.45343 0.45930 0.47216 0.48081 0.51278 0.55656 0.57443 0.57542 0.57885 0.59408 0.60843 RFO step: Lambda=-1.76978185D-06. 1 2 3 0.00184449 0.00000266 0.00000000 0.00000211 0.00000008 0.00000008 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 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 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 2.66620 2.64420 2.67187 2.66762 2.67558 2.62956 2.74865 2.68452 2.72249 1.89021 2.48180 2.69533 2.95761 2.97014 2.95119 2.82247 2.08103 2.08863 2.67989 2.63912 2.66032 2.72471 2.68091 2.86758 2.67344 2.86937 2.06609 2.06698 2.09147 2.09152 2.08365 2.08339 2.09163 2.09141 1.80360 1.90326 1.84249 1.98074 1.90287 1.83010 1.92490 1.88978 1.93359 1.98481 1.93426 1.85498 1.88741 1.90968 1.89066 1.99016 2.01500 2.27779 1.87309 1.86351 1.96827 1.86758 1.97767 1.90768 1.86015 1.86950 1.92500 1.88056 1.93747 1.98555 1.87565 2.25055 2.15696 1.91278 2.28445 2.08593 2.10611 2.09518 2.08190 2.10420 2.09308 2.08591 2.04079 2.13080 2.11160 2.07239 2.09964 2.11116 1.94625 1.94564 1.94533 1.86078 1.88126 1.88068 1.94033 1.94867 1.94845 1.87943 1.88050 1.86261 0.00878 3.13009 -0.01251 3.13682 0.63541 -1.51748 2.69441 -0.00116 -3.11866 -0.00718 3.14094 -1.01450 3.13813 1.08757 1.12628 -1.00427 -3.05483 -3.03860 1.11403 -0.93654 2.97109 -1.17976 0.90122 0.78530 2.91763 -1.28458 -1.30674 0.82560 2.90657 -1.22267 3.00282 0.87826 0.89716 -1.16054 2.99809 3.01009 0.95238 -1.17217 0.90643 -2.25954 3.06270 -0.10327 -1.16456 1.95265 0.01276 -3.13451 -3.13606 -0.00014 3.13338 -0.00796 0.00065 -3.14068 3.13420 -0.00365 -0.00032 -3.13817 0.00028 3.14066 3.14138 -0.00142 -0.00071 3.14063 3.14137 -0.00047 -1.03499 1.04257 -3.13838 2.10612 -2.09951 0.00273 0.00025 3.13807 -3.14014 -0.00231 3.13222 -1.05170 1.03172 -0.01058 2.08870 -2.11107 0.00029 0.00031 0.00025 0.00016 0.00024 0.00039 -0.00005 0.00009 0.00008 0.00018 0.00007 0.00008 0.00000 0.00012 -0.00010 0.00022 -0.00002 0.00009 -0.00008 -0.00005 -0.00003 0.00000 -0.00005 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00013 0.00012 0.00007 0.00010 0.00001 -0.00007 -0.00004 -0.00003 0.00003 0.00029 -0.00010 -0.00006 -0.00014 -0.00004 0.00006 -0.00014 0.00021 -0.00007 -0.00002 0.00000 -0.00007 -0.00001 0.00010 0.00000 0.00006 -0.00002 -0.00002 0.00008 -0.00014 0.00004 -0.00007 0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00010 0.00003 -0.00005 -0.00004 0.00005 0.00003 0.00002 -0.00011 -0.00003 0.00007 0.00005 -0.00009 -0.00004 -0.00001 -0.00003 0.00002 0.00004 -0.00004 0.00002 0.00004 0.00006 0.00005 0.00010 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00004 -0.00005 -0.00003 -0.00005 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00004 0.00010 0.00002 0.00006 -0.00002 0.00003 -0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00010 0.00030 0.00013 0.00037 0.00012 0.00011 0.00034 0.00015 -0.00008 0.00018 -0.00010 0.00005 0.00063 -0.00031 -0.00060 0.00004 0.00006 -0.00004 -0.00009 -0.00004 -0.00005 -0.00008 -0.00003 0.00001 -0.00002 -0.00001 -0.00006 -0.00005 -0.00006 -0.00005 -0.00008 -0.00007 -0.00007 -0.00005 -0.00001 0.00023 0.00015 0.00016 0.00015 -0.00022 -0.00001 -0.00023 0.00014 0.00007 -0.00038 -0.00019 -0.00007 0.00019 0.00041 -0.00016 -0.00005 0.00019 -0.00039 0.00004 0.00003 -0.00013 0.00020 0.00022 -0.00014 -0.00006 0.00013 -0.00010 -0.00013 0.00027 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00006 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00003 -0.00005 -0.00002 0.00008 -0.00002 -0.00010 0.00005 0.00005 0.00003 -0.00001 0.00004 -0.00002 -0.00008 0.00001 -0.00001 0.00006 0.00156 0.00071 -0.00090 -0.00057 -0.00012 -0.00033 -0.00046 -0.00151 -0.00049 0.00086 0.00064 -0.00082 -0.00050 -0.00068 -0.00052 -0.00020 -0.00038 -0.00049 -0.00017 -0.00035 0.00345 0.00311 0.00323 0.00315 0.00281 0.00293 0.00335 0.00302 0.00313 -0.00099 -0.00082 -0.00079 -0.00104 -0.00087 -0.00084 -0.00111 -0.00094 -0.00091 0.00296 0.00193 0.00247 0.00144 0.00303 0.00200 0.00009 0.00028 -0.00021 -0.00003 -0.00032 -0.00027 0.00005 0.00010 0.00024 0.00018 0.00000 -0.00005 0.00004 0.00015 -0.00002 0.00010 -0.00006 -0.00011 -0.00001 -0.00006 0.00053 0.00051 0.00047 0.00048 0.00046 0.00042 -0.00001 0.00005 -0.00012 -0.00007 0.00033 0.00036 0.00036 0.00044 0.00047 0.00048 0.00039 0.00018 0.00032 -0.00007 0.00033 0.00046 -0.00050 0.00000 0.00031 0.00002 0.00021 0.00004 -0.00088 0.00068 0.00057 0.00030 -0.00018 0.00021 -0.00003 -0.00001 0.00003 0.00014 0.00000 0.00004 0.00000 0.00007 0.00009 0.00007 0.00008 0.00003 0.00007 0.00006 0.00008 0.00006 0.00020 0.00002 -0.00011 0.00021 -0.00003 -0.00001 -0.00003 0.00004 -0.00020 0.00036 0.00004 0.00024 -0.00059 0.00011 -0.00016 -0.00001 0.00038 -0.00039 0.00054 -0.00029 -0.00022 0.00019 0.00011 -0.00032 0.00019 -0.00016 -0.00027 0.00043 -0.00003 -0.00013 -0.00015 0.00011 0.00004 0.00005 -0.00003 -0.00003 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00003 0.00016 -0.00019 -0.00009 0.00002 -0.00015 -0.00006 0.00012 0.00018 -0.00016 -0.00010 0.00003 0.00016 0.00019 -0.00010 0.00082 -0.00023 -0.00025 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0.00005 0.00006 -0.00066 -0.00081 -0.00071 -0.00078 -0.00092 -0.00083 -0.00001 0.00022 -0.00012 0.00011 -0.00062 -0.00056 -0.00073 -0.00050 -0.00045 -0.00062 2.66669 2.64467 2.67232 2.66791 2.67603 2.63013 2.74849 2.68467 2.72272 1.89041 2.48191 2.69542 2.95737 2.97051 2.95115 2.82281 2.08092 2.08880 2.67977 2.63906 2.66030 2.72477 2.68089 2.86763 2.67341 2.86942 2.06612 2.06700 2.09149 2.09150 2.08365 2.08338 2.09165 2.09142 1.80380 1.90351 1.84253 1.98111 1.90298 1.82988 1.92487 1.88959 1.93354 1.98524 1.93392 1.85502 1.88675 1.90997 1.89091 1.99000 2.01533 2.27759 1.87324 1.86326 1.96808 1.86765 1.97798 1.90757 1.86019 1.86928 1.92486 1.88090 1.93731 1.98569 1.87549 2.25067 2.15699 1.91284 2.28437 2.08596 2.10609 2.09518 2.08191 2.10419 2.09308 2.08592 2.04078 2.13088 2.11153 2.07236 2.09978 2.11104 1.94615 1.94556 1.94523 1.86076 1.88141 1.88085 1.94021 1.94855 1.94841 1.87960 1.88068 1.86257 0.01116 3.13056 -0.01367 3.13580 0.63715 -1.51605 2.69597 -0.00368 -3.11892 -0.00552 -3.14096 -1.01591 3.13752 1.08681 1.12527 -1.00449 -3.05520 -3.03983 1.11360 -0.93711 2.97199 -1.17857 0.90261 0.78566 2.91829 -1.28371 -1.30607 0.82655 2.90773 -1.22692 2.99869 0.87372 0.89312 -1.16445 2.99376 3.00585 0.94828 -1.17670 0.90858 -2.25967 3.06423 -0.10402 -1.16295 1.95199 0.01254 -3.13440 -3.13641 -0.00016 3.13328 -0.00807 0.00071 -3.14065 3.13461 -0.00347 -0.00032 -3.13840 0.00033 3.14082 3.14131 -0.00138 -0.00078 3.14058 3.14142 -0.00041 -1.03565 1.04177 -3.13909 2.10534 -2.10043 0.00190 0.00024 3.13829 -3.14026 -0.00221 3.13160 -1.05226 1.03099 -0.01108 2.08824 -2.11169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000077 0.008592 0.001844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.106096e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 7 8 8 9 9 10 10 10 11 11 11 15 15 16 17 17 17 18 18 19 20 21 21 21 22 22 22 13 13 13 14 14 14 12 15 10 25 12 16 11 13 14 12 23 24 16 19 20 18 19 21 20 22 26 27 28 29 30 31 32 33 1.4109 1.3993 1.4139 1.4116 1.4159 1.3915 1.4545 1.4206 1.4407 1.0003 1.3133 1.4263 1.5651 1.5717 1.5617 1.4936 1.1012 1.1053 1.4181 1.3966 1.4078 1.4419 1.4187 1.5175 1.4147 1.5184 1.0933 1.0938 1.1068 1.1068 1.1026 1.1025 1.1068 1.1067 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 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 12 10 12 8 8 8 11 11 13 10 10 10 12 12 23 7 7 9 1 1 1 2 2 3 4 4 4 5 5 6 7 7 16 9 9 15 18 18 19 17 17 20 15 15 17 16 16 18 17 17 17 28 28 29 18 18 18 31 31 32 7 8 9 10 10 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 15 25 16 11 13 14 13 14 14 12 23 24 23 24 24 9 11 11 2 3 10 3 10 10 5 6 10 6 10 10 16 19 19 15 20 20 19 21 21 20 22 22 17 26 26 18 27 27 28 29 30 29 30 30 31 32 33 32 33 33 103.3388 109.0487 105.5666 113.4881 109.0262 104.8571 110.2887 108.2764 110.7866 113.7212 110.8248 106.2822 108.1404 109.4167 108.327 114.028 115.4512 130.508 107.3199 106.7712 112.7735 107.0047 113.3122 109.3018 106.5785 107.1146 110.2941 107.7483 111.0091 113.7637 107.4667 128.9472 123.5846 109.5943 130.8896 119.515 120.6711 120.0451 119.2839 120.5616 119.9245 119.5139 116.9287 122.0857 120.9856 118.739 120.3002 120.9604 111.512 111.477 111.459 106.6146 107.7884 107.7552 111.1729 111.6505 111.6382 107.6832 107.7448 106.7199 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 25 25 25 16 16 12 12 8 8 8 13 13 13 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 11 11 11 13 13 13 10 10 23 23 24 24 7 7 19 19 7 7 16 16 9 9 15 15 19 19 21 21 18 18 21 21 18 18 18 19 19 19 17 17 22 22 17 17 17 20 20 7 7 7 7 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 15 15 10 10 10 12 12 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 9 11 16 19 11 13 14 7 11 15 20 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 7 9 7 9 7 9 9 20 9 20 17 26 17 26 18 27 18 27 20 22 20 22 15 26 15 26 28 29 30 28 29 30 16 27 16 27 31 32 33 31 32 0.5033 179.3407 -0.7169 179.7266 36.4065 -86.9454 154.3785 -0.0666 -178.6858 -0.4116 -180.0372 -58.1263 179.8018 62.3133 64.5312 -57.5406 -175.0291 -174.0992 63.829 -53.6595 170.2311 -67.5951 51.636 44.9942 167.1679 -73.6009 -74.8706 47.3032 166.5343 -70.0536 172.0487 50.3206 51.4035 -66.4943 171.7777 172.4653 54.5676 -67.1605 51.9344 -129.4623 175.4795 -5.9172 -66.7245 111.8788 0.7311 -179.5941 -179.683 -0.0082 179.5295 -0.4559 0.0374 -179.9479 179.5765 -0.2092 -0.0182 -179.8039 0.0161 179.9467 179.9878 -0.0816 -0.0406 179.9449 179.9875 -0.027 -59.3004 59.7351 -179.8159 120.6716 -120.2928 0.1562 0.0141 179.7984 -179.9168 -0.1325 179.4628 -60.2578 59.1133 -0.6059 119.6735 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.1350191999998 AuxInfo=1/0/N:22,21,20,19,11,18,17,16,15,12,10,13,14,1,2,3,4,5,6,9,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,20.2/rA:33FFFFFFOON2CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s7s9s11;s1s2s3s10;s4s5s6s10;s7;s9s15;;s17;s15s17;s16s18;s17;s18;s11;s11;s8;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.116793 0.000000 2.121237 2.112711 0.000000 4.331079 4.208344 4.842456 0.000000 2.976654 3.122645 4.253387 2.114931 0.000000 3.911435 2.820831 4.177985 2.114747 2.127317 0.000000 4.344225 4.798024 3.217307 4.727657 5.355569 5.247907 0.000000 3.609221 2.917098 2.745925 2.885141 3.522321 2.561500 2.875511 0.000000 3.596649 5.002725 3.338623 5.403488 5.317321 6.029316 2.309556 4.260895 0.000000 2.453888 2.453685 2.423176 2.437656 2.447352 2.425494 3.050382 1.410646 3.614076 0.000000 2.909036 3.771905 3.097053 2.847746 3.133708 3.732783 2.442382 2.465597 2.556228 1.538710 0.000000 3.323693 4.330795 2.892049 4.261078 4.485891 4.926770 1.442960 3.049034 1.313373 2.526609 1.476575 0.000000 1.338494 1.336984 1.338999 3.789728 2.933549 3.097313 3.663883 2.401139 3.687044 1.571300 2.577065 3.026654 0.000000 3.192379 2.887354 3.761728 1.339873 1.339133 1.333529 4.463166 2.307867 4.964073 1.566972 2.559399 3.897108 2.593312 0.000000 5.054852 5.684924 3.778167 6.093954 6.553824 6.543893 1.397326 4.144481 2.306692 4.276989 3.596208 2.232692 4.548350 5.763011 0.000000 4.689544 5.804928 3.851821 6.441712 6.546809 6.959249 2.289488 4.834031 1.420853 4.550498 3.652620 2.186231 4.571183 6.022149 1.427045 0.000000 7.067592 7.647903 5.596172 8.442082 8.878674 8.783132 3.714954 6.305268 4.190966 6.576427 5.953493 4.538859 6.625592 8.091716 2.369959 2.798045 0.000000 6.822592 7.749699 5.653572 8.712927 8.890114 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224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 O 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 1.13095 0.86126 1.02991 0.89255 1.41180 1.20319 1.33213 0.48815 0.34121 0.42814 1.13096 0.86126 1.03121 0.88966 1.28791 1.40692 1.25175 0.39394 0.47732 0.37847 1.13095 0.86126 1.02890 0.89688 1.19451 1.40856 1.34458 0.33232 0.48384 0.44549 1.13095 0.86126 1.02992 0.89134 1.40794 1.23619 1.30337 0.48196 0.36613 0.41270 1.13095 0.86126 1.02996 0.89091 1.32529 1.27040 1.35198 0.42880 0.38481 0.44880 1.13096 0.86124 1.03162 0.89219 1.31199 1.39579 1.23773 0.41317 0.47418 0.35120 1.13238 0.85925 0.95102 0.91202 1.04095 1.19391 1.19038 0.23852 0.38049 0.40721 1.13227 0.85946 0.93961 0.91957 1.09927 1.16198 1.20594 0.30929 0.38191 0.41096 1.15981 0.83022 0.89233 0.76220 0.91837 1.03910 0.95488 -0.04821 0.22238 0.27169 1.17438 0.81394 0.74413 0.53145 0.87937 0.81212 0.85508 0.13069 0.02853 0.03562 1.17413 0.81416 0.71413 0.71972 0.86132 0.97372 0.88865 0.09454 0.25701 0.11465 1.17449 0.81383 0.78623 0.34127 0.91050 0.79235 0.80456 -0.11236 0.11026 0.17334 1.17464 0.81381 0.82753 0.19792 0.72507 0.87410 0.77575 0.07630 0.08919 0.08898 1.17462 0.81382 0.82298 0.19944 0.90651 0.73330 0.73672 0.09424 0.09107 0.08116 1.17434 0.81382 0.77095 0.29327 0.77943 0.89656 0.89730 -0.04384 0.05294 0.10477 1.17430 0.81393 0.76178 0.38402 0.88803 0.88612 0.84167 -0.03938 0.11266 0.16988 1.17437 0.81391 0.75708 0.38910 0.90535 0.87147 0.81427 -0.07281 -0.11740 0.06863 1.17435 0.81392 0.75542 0.38455 0.90804 0.86985 0.82112 -0.05561 -0.11591 0.05990 1.17428 0.81401 0.74568 0.56408 0.90401 0.90911 0.84481 0.17340 0.22915 0.24225 1.17433 0.81396 0.74965 0.56852 0.90440 0.90212 0.83324 0.17627 0.22747 0.21357 1.17415 0.81428 0.72299 0.73499 0.90794 0.92725 0.91735 0.18720 0.23184 0.21071 1.17415 0.81428 0.72283 0.73451 0.89743 0.92228 0.93249 0.17322 0.22475 0.23482 0.49320 0.21814 0.49346 0.22256 0.45967 0.14348 0.51545 0.21698 0.51445 0.21603 0.50978 0.25820 0.50957 0.25703 0.51373 0.24604 0.51344 0.24360 0.51042 0.25895 0.51065 0.26009 6.7533 -1.4793 -0.8066 6.9603 -118.1973 -126.7733 -126.3661 -1.4817 8.6433 -0.9887 5.5816 -2.9944 -2.5872 -1.4817 8.6433 -0.9887 142.5442 19.8474 -3.0321 10.9123 26.3595 -0.2532 -9.8860 1.5404 2.6379 -13.7486 -7929.2351 -989.0765 -756.5404 -161.7670 43.6524 -147.3204 16.3736 7.2971 38.6203 -1539.8459 -1515.8876 -281.4929 -23.7200 -3.1713 -51.7015 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 0 316.1350191999998 AuxInfo=1/0/N:22,21,20,19,11,18,17,16,15,12,10,13,14,1,2,3,4,5,6,9,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,20.2/rA:33FFFFFFOON2CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s7s9s11;s1s2s3s10;s4s5s6s10;s7;s9s15;;s17;s15s17;s16s18;s17;s18;s11;s11;s8;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263621 0.000000 2.267363 2.261448 0.000000 4.358671 4.270645 4.873318 0.000000 2.842468 3.234659 4.293861 2.266706 0.000000 3.875368 2.748095 4.257725 2.255027 2.267619 0.000000 4.376110 4.783694 3.097365 4.622206 5.267110 5.279932 0.000000 3.706058 2.984430 2.770097 2.879940 3.644050 2.739633 2.743912 0.000000 3.831704 5.271760 3.486221 5.353676 5.257982 6.158798 2.322940 4.294146 0.000000 2.485503 2.483727 2.436910 2.441496 2.455408 2.475192 3.001743 1.440681 3.705007 0.000000 2.867922 3.821519 3.081425 2.822954 2.990483 3.795517 2.492715 2.514447 2.550264 1.565100 0.000000 3.426634 4.459209 2.910027 4.198048 4.400973 5.011145 1.454521 3.035774 1.313310 2.561469 1.493588 0.000000 1.410892 1.399250 1.413892 3.817999 2.925046 3.084139 3.631509 2.454029 3.887592 1.571730 2.574069 3.107835 0.000000 3.157963 2.901594 3.798313 1.411643 1.415858 1.391504 4.411242 2.380811 5.001269 1.561700 2.534061 3.893018 2.579039 0.000000 5.185981 5.785042 3.756800 6.011257 6.503909 6.634407 1.420585 4.080344 2.324244 4.294436 3.651564 2.255462 4.616699 5.762019 0.000000 4.910058 6.034809 3.955536 6.359455 6.490118 7.074322 2.288782 4.819397 1.426307 4.607834 3.661424 2.182775 4.736442 6.039509 1.418134 0.000000 7.267745 7.816254 5.640508 8.381467 8.872063 8.922596 3.769897 6.283713 4.229244 6.636693 6.033119 4.586939 6.754981 8.132768 2.399498 2.824753 0.000000 7.085193 8.020686 5.786673 8.657074 8.881140 9.277946 4.186898 6.808083 3.808783 6.862407 6.053859 4.560794 6.852907 8.353032 2.786662 2.428684 1.441857 0.000000 6.412618 6.748333 4.701992 7.116746 7.762753 7.639021 2.542176 4.951108 3.661861 5.442071 4.968592 3.632526 5.721162 6.905232 1.396561 2.480443 1.418678 2.485656 0.000000 5.990549 7.212909 5.044897 7.749857 7.784607 8.444604 3.619255 6.185056 2.577788 5.976681 5.019495 3.566166 5.950131 7.413654 2.441318 1.407781 2.480875 1.414722 2.884872 0.000000 8.654547 9.004156 6.868301 9.644948 10.251621 10.113591 5.069648 7.413820 5.744670 7.938306 7.444897 6.035573 8.048828 9.424831 3.794886 4.342147 1.517460 2.563704 2.534038 3.865457 0.000000 8.339395 9.366919 7.114353 10.134296 10.269584 10.751418 5.703372 8.311326 5.107151 8.324478 7.481282 5.996555 8.218200 9.814024 4.305006 3.820382 2.562973 1.518406 3.869917 2.534457 2.959091 0.000000 2.533319 4.039941 3.489477 3.194524 2.706267 4.143428 3.408738 3.454020 2.692016 2.210823 1.101235 2.113699 2.803923 2.810112 4.367259 4.036614 6.663081 6.463413 5.744780 5.269454 8.133125 7.797390 0.000000 3.878306 4.606956 4.057140 2.351548 3.258776 3.924721 2.812500 2.750857 3.197751 2.154323 1.105253 2.133062 3.503065 2.655557 4.033130 4.189262 6.385731 6.502194 5.262214 5.541008 7.742750 7.941302 1.788782 0.000000 4.042486 3.608713 2.709288 3.585243 4.402304 3.734125 1.876219 1.000258 3.767595 2.004174 2.546822 2.554188 2.854510 3.231809 3.162755 4.055092 5.314290 5.908509 3.963324 5.390105 6.426975 7.417093 3.590850 2.799884 0.000000 6.884977 6.883073 5.015722 7.166268 8.025180 7.597282 2.875863 4.858696 4.505037 5.621213 5.365966 4.206092 6.001618 7.014434 2.183548 3.474191 2.192048 3.481911 1.093327 3.978189 2.751041 4.753270 6.267477 5.553748 3.867963 0.000000 6.176336 7.662784 5.566919 8.237998 8.058972 8.968869 4.463695 6.908721 2.896401 6.503144 5.446081 4.102790 6.377184 7.871078 3.436892 2.175324 3.478130 2.188599 3.978646 1.093800 4.750414 2.752281 5.481387 6.009777 6.196482 5.071952 0.000000 9.446964 9.926854 7.781058 10.261580 10.950787 10.911384 5.741082 8.209219 6.258264 8.694785 8.056259 6.635878 8.902799 10.148102 4.449010 4.854771 2.181581 2.881482 3.277358 4.219777 1.106757 2.913934 8.709574 8.264648 7.213150 3.527665 4.989536 0.000000 8.942084 9.270796 7.108097 10.341757 10.771632 10.633953 5.741054 7.983589 6.255291 8.467202 8.057963 6.633051 8.383932 9.994293 4.446885 4.854345 2.181163 2.883865 3.274784 4.221326 1.106783 2.918283 8.692248 8.471521 7.026187 3.524049 4.990850 1.774931 0.000000 8.873743 8.964937 6.952124 9.525991 10.300585 9.928484 5.096206 7.198966 6.190615 7.910699 7.567930 6.255737 8.108152 9.351067 4.013097 4.862097 2.177770 3.486627 2.623283 4.657598 1.102622 4.052796 8.367507 7.793893 6.215185 2.375401 5.630310 1.785025 1.784669 0.000000 8.330887 9.587300 7.368052 10.365754 10.327531 11.027837 6.146153 8.733691 5.124097 8.568749 7.625092 6.185390 8.395833 10.018235 4.820935 4.025428 3.483628 2.174919 4.659490 2.621450 4.052077 1.102482 7.787750 8.127719 7.898124 5.631047 2.374348 3.974156 3.983066 5.138958 0.000000 8.685598 9.563725 7.305226 10.724752 10.783983 11.142756 6.218263 8.689838 5.774354 8.770167 8.085194 6.602965 8.517817 10.301004 4.820429 4.473347 2.888939 2.184211 4.229784 3.272908 2.928391 1.106843 8.430023 8.623421 7.798193 4.999554 3.519776 3.044230 2.474039 3.991232 1.783786 0.000000 9.211224 10.203190 7.963817 10.649101 10.967999 11.408645 6.217419 8.896044 5.785083 8.992110 8.087611 6.609742 9.032348 10.452683 4.821199 4.479194 2.881011 2.183969 4.224684 3.280152 2.911511 1.106726 8.454699 8.423290 7.964608 4.991539 3.532999 2.453150 3.029216 3.973603 1.784392 1.776170 0.000000 0.6931521 0.1295159 0.1273001 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= 230 230 230 230 230 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 62623 LenC2= 9846 LenP2D= 31540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.00D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 232 232 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1304.36520337026 -1304.32433377319 0.040869597068 -1304.71044383661 -0.386110063424 -1304.73281002413 -0.022366187522 -1304.78450602985 -0.051696005711 -1304.78986849647 -0.005362466627 -1304.79029308309 -0.000424586618 -1304.79034781456 -0.000054731469 -1304.79035478560 -0.000006971036 -1304.79034143563 0.000013349964 -1304.79034204862 -0.000000612990 -1304.79034194331 0.000000105313 -1304.79034212510 -0.000000181788 -1304.79034214329 -0.000000018194 -1304.79034214397 -0.000000000678 -1304.79034214408 -0.000000000114 -1304.79034214407 0.000000000015 -1304.79034214 17 1.300676642589e+03 -7.045038998894e+03 2.453429481120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.65694812e+00 -5.82017541e-01 -3.17359805e-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 9 9 9 9 9 9 8 8 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 -0.007358583 0.045672525 -0.055817408 -0.053271224 -0.007268960 0.043843854 0.067063009 -0.010144837 0.025671711 0.013401307 -0.054738184 -0.043337277 -0.020222633 0.063009170 -0.030851966 -0.023656220 -0.011625344 0.060912588 -0.007004084 -0.005281365 0.004021073 0.018687414 -0.021937743 0.017995695 -0.003154221 0.004945698 -0.004370692 -0.007526247 0.002246074 -0.000879623 -0.011411263 0.003879629 -0.029524955 0.007019740 0.001997331 -0.001463632 -0.010324707 -0.023888157 -0.019147202 0.028322230 0.010448854 0.011067072 0.006562834 0.007651557 -0.002725604 -0.011015970 -0.012025583 0.004720499 0.002073326 -0.000328297 0.000720800 0.002753159 0.000928435 0.000139625 -0.008664894 -0.002873873 -0.000735639 -0.008746297 0.004680478 -0.005889679 0.009192434 -0.004160483 0.005507034 0.009276238 0.005355340 -0.000575291 0.004975309 -0.003810325 0.009787296 -0.002519577 0.006507165 0.008955324 -0.006662968 0.002300678 -0.002467618 0.001054764 -0.003774587 0.002772609 0.001378354 0.002144407 -0.000909549 0.004246560 0.000235466 -0.001830419 0.003073844 0.002611477 0.002059703 -0.002742072 -0.002214262 0.000619939 -0.002315356 0.001772307 -0.001850002 0.003107758 0.000262890 0.003891248 0.004408037 -0.002577485 -0.000309516 0.067063009 0.019062436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1304.82749718875 -1304.82759015527 -0.000092966516 -1304.82758449211 0.000005663153 -1304.82759158974 -0.000007097630 -1304.82763383124 -0.000042241493 -1304.82763389585 -0.000000064612 -1304.82763429179 -0.000000395939 -1304.82763456109 -0.000000269305 -1304.82763462141 -0.000000060313 -1304.82763462177 -0.000000000368 -1304.82763462186 -0.000000000087 -1304.82763462195 -0.000000000087 -1304.82763462 12 1.299180368088e+03 -6.990631704371e+03 2.427284526992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.325671 -24.325436 -24.325141 -24.324792 -24.324163 -24.323814 -18.863795 -18.806681 -14.036289 -10.177498 -10.174142 -10.053834 -10.026703 -9.988542 -9.967095 -9.960192 -9.942226 -9.937315 -9.935081 -9.928492 -9.911216 -9.908413 -1.217193 -1.211768 -1.138494 -1.136309 -1.134693 -1.133697 -1.053918 -0.992463 -0.883744 -0.810752 -0.789326 -0.740816 -0.718130 -0.701732 -0.669206 -0.654714 -0.632959 -0.604477 -0.572405 -0.571129 -0.562174 -0.561462 -0.549091 -0.537047 -0.534174 -0.524530 -0.502594 -0.484275 -0.480738 -0.463172 -0.442912 -0.432284 -0.425405 -0.420978 -0.417623 -0.412473 -0.408247 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1.565477 1.824649 1.746230 1.598355 1.684070 2.766107 1.549424 1.858440 2.529042 1.713284 1.605155 2.085736 1.935374 2.492137 2.457920 2.716000 2.708825 2.268153 1.695650 1.468010 1.651814 1.576485 1.599762 2.057166 1.597065 1.479619 2.882620 3.090333 2.790255 2.082446 2.034960 2.994332 2.483589 2.604405 3.200086 2.873502 1.127838 3.228532 2.937779 3.385978 2.393717 2.209125 1.575010 1.507363 1.814445 1.622429 1.985776 1.474866 2.460662 1.998114 1.402596 1.347344 1.819337 1.623547 2.280277 2.562619 3.082129 3.355069 3.422303 3.374815 3.323192 3.742557 1.663001 1.449676 1.874038 1.954307 1.284789 1.576191 1.913795 1.574627 1.692459 1.691788 0.986498 2.148693 1.660058 1.399262 1.557037 1.398298 1.903299 2.258026 0.789879 1.933003 2.658461 1.278296 1.299524 1.540218 1.809187 1.769306 1.443341 1.392693 1.737681 1.429101 1.565550 1.981549 1.955640 1.854519 1.922963 2.318649 2.018018 2.054253 1.661997 1.810421 1.970787 1.848692 2.010723 1.954938 1.737409 1.605126 1.952223 1.778999 2.319405 2.122000 2.132484 2.235149 2.067413 1.875093 1.911086 2.348592 2.402107 1.747611 2.254640 1.800422 2.400544 2.080300 2.270365 2.949208 2.704462 2.555456 2.227010 2.728018 2.725995 2.258348 2.681439 2.950223 2.440092 2.956082 3.031033 3.137539 2.629508 3.018934 2.941498 3.027142 2.865061 2.919731 3.045448 3.001897 3.076807 3.088203 2.995638 2.989729 3.170451 3.043624 3.178591 2.647920 3.173354 3.164473 3.150636 2.989327 3.141320 3.194390 3.083784 3.107683 2.954086 3.262193 3.029239 3.171564 3.283744 3.212404 2.606735 3.490310 2.967694 3.387783 3.295980 2.656766 3.109383 3.366785 2.811295 2.687607 3.003548 2.950157 4.131212 5.263051 5.569163 6.350626 6.270404 6.449927 6.452306 6.443681 6.525539 57.397857 57.408345 57.390456 57.409706 57.407424 57.404137 57.406355 57.393035 57.389172 57.405075 57.386509 57.395765 57.384825 80.067050 105.843050 105.843086 135.438202 135.437742 135.433539 135.431500 135.435237 135.431611 1.299180368088D+03 PT2835.100S 2018-04-23T04:21:54.000+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 F F F F F F O O 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 -0.119294 -0.109402 -0.127295 -0.121764 -0.123164 -0.100068 -0.306121 -0.420269 -0.002775 -0.005305 -0.612039 0.205532 0.356722 0.346134 0.260462 0.006984 0.396011 0.384378 -0.600800 -0.563519 -0.828694 -0.830774 0.288655 0.283981 0.396845 0.267568 0.269521 0.232023 0.233396 0.240233 0.242953 0.230623 0.229260 0.00000 -24.32381 -18.86379 -18.80668 -14.03629 -10.17750 -10.17414 -10.05383 -10.02670 -9.98854 -9.96709 -9.96019 -9.94223 -9.93732 -9.93508 -9.92849 -9.91122 -9.90841 -1.21719 -1.21177 -1.13849 -1.13631 -1.13469 -1.13370 -1.05392 -0.99246 -0.88374 -0.81075 -0.78933 -0.74082 -0.71813 -0.70173 -0.66921 -0.65471 -0.63296 -0.60448 -0.57241 -0.57113 -0.56217 -0.56146 -0.54909 -0.53705 -0.53417 -0.52453 -0.50259 -0.48428 -0.48074 -0.46317 -0.44291 -0.43228 -0.42541 -0.42098 -0.41762 -0.41247 -0.40825 -0.40656 -0.40339 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.32567 -24.32544 -24.32514 -24.32479 -24.32416 -24.32381 -18.86379 -18.80668 -14.03629 -10.17750 -10.17414 -10.05383 -10.02670 -9.98854 -9.96709 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 O 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 1.13104 0.86121 1.03261 0.91053 1.40270 1.19203 1.31293 0.49204 0.36458 0.44480 1.13104 0.86120 1.03445 0.90641 1.25648 1.41725 1.23521 0.40473 0.48817 0.39287 1.13103 0.86122 1.03183 0.91295 1.15243 1.41084 1.34490 0.35341 0.49150 0.46190 1.13103 0.86121 1.03256 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-0.000013130 -0.000005102 -0.000012965 -0.000011114 0.000021047 316.1350191999998 AuxInfo=1/0/N:22,21,20,19,11,18,17,16,15,12,10,13,14,1,2,3,4,5,6,9,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,20.2/rA:33FFFFFFOON2CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s7s9s11;s1s2s3s10;s4s5s6s10;s7;s9s15;;s17;s15s17;s16s18;s17;s18;s11;s11;s8;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000294320 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H11F6NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.1350191999998 0 1 AuxInfo=1/0/N:22,21,20,19,11,18,17,16,15,12,10,13,14,1,2,3,4,5,6,9,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,20.2/rA:33FFFFFFOON2CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s7s9s11;s1s2s3s10;s4s5s6s10;s7;s9s15;;s17;s15s17;s16s18;s17;s18;s11;s11;s8;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7849.inp" -scrdir="/scratch/" chk=000294320-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294320 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 19 19 19 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 0 0 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 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| 0.000342 0.000125 0.087526 0.019601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.434880e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1959.3391228544 242 572 242 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 33 33 33 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 0 316.1350191999998 AuxInfo=1/0/N:22,21,20,19,11,18,17,16,15,12,10,13,14,1,2,3,4,5,6,9,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,20.2/rA:33FFFFFFOON2CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s7s9s11;s1s2s3s10;s4s5s6s10;s7;s9s15;;s17;s15s17;s16s18;s17;s18;s11;s11;s8;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263621 0.000000 2.267363 2.261449 0.000000 4.358672 4.270645 4.873318 0.000000 2.842468 3.234658 4.293861 2.266707 0.000000 3.875368 2.748094 4.257725 2.255028 2.267619 0.000000 4.376110 4.783694 3.097365 4.622205 5.267110 5.279931 0.000000 3.706058 2.984430 2.770097 2.879940 3.644050 2.739633 2.743912 0.000000 3.831703 5.271760 3.486221 5.353675 5.257982 6.158798 2.322940 4.294146 0.000000 2.485503 2.483727 2.436911 2.441496 2.455408 2.475191 3.001743 1.440681 3.705007 0.000000 2.867922 3.821519 3.081426 2.822954 2.990483 3.795516 2.492715 2.514447 2.550264 1.565100 0.000000 3.426634 4.459209 2.910027 4.198048 4.400973 5.011145 1.454521 3.035775 1.313310 2.561469 1.493588 0.000000 1.410891 1.399250 1.413893 3.818000 2.925046 3.084138 3.631510 2.454030 3.887593 1.571731 2.574070 3.107836 0.000000 3.157962 2.901594 3.798314 1.411643 1.415858 1.391505 4.411242 2.380811 5.001269 1.561700 2.534061 3.893018 2.579039 0.000000 5.185980 5.785042 3.756800 6.011256 6.503909 6.634406 1.420585 4.080344 2.324244 4.294436 3.651564 2.255461 4.616699 5.762019 0.000000 4.910057 6.034809 3.955536 6.359455 6.490118 7.074321 2.288782 4.819397 1.426307 4.607834 3.661424 2.182774 4.736442 6.039509 1.418134 0.000000 7.267745 7.816255 5.640508 8.381467 8.872064 8.922596 3.769898 6.283714 4.229245 6.636694 6.033119 4.586939 6.754982 8.132768 2.399498 2.824753 0.000000 7.085193 8.020687 5.786673 8.657074 8.881140 9.277946 4.186899 6.808084 3.808783 6.862407 6.053859 4.560794 6.852907 8.353032 2.786663 2.428684 1.441858 0.000000 6.412618 6.748334 4.701992 7.116746 7.762754 7.639021 2.542177 4.951108 3.661862 5.442071 4.968593 3.632526 5.721163 6.905233 1.396562 2.480443 1.418678 2.485656 0.000000 5.990549 7.212910 5.044897 7.749857 7.784607 8.444604 3.619256 6.185056 2.577789 5.976682 5.019495 3.566166 5.950132 7.413654 2.441318 1.407781 2.480875 1.414721 2.884872 0.000000 8.654546 9.004156 6.868300 9.644948 10.251621 10.113590 5.069648 7.413820 5.744670 7.938307 7.444896 6.035573 8.048829 9.424831 3.794886 4.342147 1.517459 2.563703 2.534037 3.865456 0.000000 8.339395 9.366919 7.114352 10.134296 10.269584 10.751418 5.703373 8.311326 5.107151 8.324478 7.481281 5.996555 8.218201 9.814024 4.305005 3.820382 2.562973 1.518406 3.869917 2.534457 2.959091 0.000000 2.533319 4.039941 3.489478 3.194524 2.706268 4.143428 3.408738 3.454021 2.692017 2.210823 1.101236 2.113700 2.803923 2.810112 4.367259 4.036615 6.663082 6.463414 5.744781 5.269455 8.133125 7.797390 0.000000 3.878305 4.606956 4.057141 2.351547 3.258776 3.924721 2.812499 2.750857 3.197751 2.154323 1.105253 2.133063 3.503066 2.655557 4.033129 4.189262 6.385732 6.502194 5.262215 5.541008 7.742750 7.941302 1.788782 0.000000 4.042487 3.608714 2.709288 3.585243 4.402305 3.734125 1.876219 1.000258 3.767596 2.004175 2.546822 2.554188 2.854511 3.231810 3.162755 4.055092 5.314290 5.908509 3.963324 5.390105 6.426975 7.417093 3.590851 2.799885 0.000000 6.884976 6.883073 5.015721 7.166268 8.025180 7.597282 2.875863 4.858697 4.505037 5.621214 5.365966 4.206092 6.001619 7.014434 2.183548 3.474191 2.192047 3.481911 1.093326 3.978189 2.751041 4.753269 6.267478 5.553748 3.867963 0.000000 6.176336 7.662784 5.566918 8.237997 8.058972 8.968869 4.463695 6.908721 2.896401 6.503143 5.446081 4.102789 6.377184 7.871077 3.436892 2.175323 3.478131 2.188599 3.978646 1.093801 4.750413 2.752281 5.481387 6.009776 6.196481 5.071952 0.000000 9.446964 9.926854 7.781057 10.261580 10.950788 10.911384 5.741082 8.209220 6.258264 8.694785 8.056259 6.635878 8.902800 10.148102 4.449011 4.854772 2.181581 2.881482 3.277358 4.219777 1.106757 2.913934 8.709575 8.264648 7.213150 3.527665 4.989536 0.000000 8.942084 9.270796 7.108097 10.341757 10.771633 10.633953 5.741055 7.983589 6.255292 8.467203 8.057963 6.633051 8.383933 9.994294 4.446886 4.854345 2.181163 2.883865 3.274784 4.221326 1.106784 2.918283 8.692249 8.471522 7.026187 3.524049 4.990850 1.774931 0.000000 8.873742 8.964937 6.952123 9.525990 10.300585 9.928483 5.096206 7.198966 6.190615 7.910700 7.567929 6.255736 8.108153 9.351068 4.013097 4.862097 2.177769 3.486628 2.623283 4.657597 1.102622 4.052796 8.367507 7.793894 6.215184 2.375401 5.630309 1.785025 1.784669 0.000000 8.330887 9.587301 7.368052 10.365754 10.327532 11.027837 6.146153 8.733691 5.124097 8.568749 7.625092 6.185390 8.395834 10.018235 4.820936 4.025429 3.483628 2.174919 4.659490 2.621450 4.052077 1.102482 7.787751 8.127719 7.898124 5.631047 2.374349 3.974156 3.983067 5.138958 0.000000 8.685598 9.563724 7.305225 10.724751 10.783983 11.142755 6.218263 8.689837 5.774354 8.770166 8.085193 6.602964 8.517817 10.301003 4.820428 4.473347 2.888939 2.184210 4.229783 3.272907 2.928390 1.106843 8.430023 8.623420 7.798192 4.999553 3.519776 3.044229 2.474039 3.991231 1.783787 0.000000 9.211224 10.203191 7.963817 10.649101 10.968000 11.408645 6.217420 8.896045 5.785083 8.992111 8.087612 6.609742 9.032349 10.452684 4.821200 4.479194 2.881011 2.183969 4.224684 3.280152 2.911511 1.106727 8.454699 8.423290 7.964608 4.991539 3.532999 2.453150 3.029216 3.973603 1.784393 1.776170 0.000000 C13H11F6NO2 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 0 316.1350191999998 AuxInfo=1/0/N:22,21,20,19,11,18,17,16,15,12,10,13,14,1,2,3,4,5,6,9,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,20.2/rA:33FFFFFFOON2CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s7s9s11;s1s2s3s10;s4s5s6s10;s7;s9s15;;s17;s15s17;s16s18;s17;s18;s11;s11;s8;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6931520 0.1295159 0.1273001 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 62623 LenC2= 9846 LenP2D= 31540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.00D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 232 232 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1304.38518220177 -1304.27876154588 0.106420655893 -1304.76193846894 -0.483176923069 -1304.78386072084 -0.021922251899 -1304.82047537829 -0.036614657450 -1304.82713949723 -0.006664118938 -1304.82748174114 -0.000342243905 -1304.82752137618 -0.000039635043 -1304.82752664716 -0.000005270979 -1304.82762478685 -0.000098139694 -1304.82762530890 -0.000000522050 -1304.82762524344 0.000000065459 -1304.82762543315 -0.000000189702 -1304.82762544850 -0.000000015355 -1304.82762544994 -0.000000001440 -1304.82762544992 0.000000000025 -1304.82762544994 -0.000000000022 -1304.82762545 17 1.299180509217e+03 -6.990631682911e+03 2.427284425390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467285. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 4.02D+02 1.36D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.28D+02 1.68D+00. 99 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 6.43D-01 8.72D-02. 99 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 4.65D-04 2.35D-03. 83 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.01D-07 2.26D-05. 17 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.31D-11 3.68D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 5.12D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 499 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.721 2.659 137.249 16.032 -19.268 107.574 381.452 12.808 285.380 33.172 -58.232 188.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2604.400S 2018-04-23T04:32:54.000+02:00 -24.32567 -24.32544 -24.32514 -24.32478 -24.32417 -24.32381 -18.86380 -18.80667 -14.03630 -10.17750 -10.17414 -10.05384 -10.02670 -9.98854 -9.96709 -9.96019 -9.94224 -9.93732 -9.93508 -9.92849 -9.91122 -9.90841 -1.21719 -1.21177 -1.13850 -1.13631 -1.13469 -1.13370 -1.05392 -0.99246 -0.88375 -0.81076 -0.78933 -0.74082 -0.71813 -0.70174 -0.66921 -0.65471 -0.63296 -0.60448 -0.57241 -0.57113 -0.56217 -0.56147 -0.54909 -0.53705 -0.53417 -0.52453 -0.50260 -0.48428 -0.48074 -0.46317 -0.44291 -0.43229 -0.42541 -0.42098 -0.41762 -0.41247 -0.40825 -0.40656 -0.40339 -0.40099 -0.38671 -0.38482 -0.38316 -0.37751 -0.37409 -0.37112 -0.37086 -0.36556 -0.36372 -0.36090 -0.36014 -0.35611 -0.33502 -0.33312 -0.32630 -0.31988 -0.30949 -0.27633 -0.26310 -0.23677 -0.22864 -0.08657 -0.05104 -0.03206 -0.02439 -0.00481 0.02067 0.02240 0.02791 0.03586 0.04287 0.06423 0.06760 0.08510 0.09418 0.09885 0.10240 0.10888 0.11335 0.12276 0.12498 0.12844 0.14086 0.14244 0.14693 0.14966 0.15657 0.16659 0.17659 0.18277 0.18689 0.20063 0.20722 0.22204 0.22374 0.22976 0.24241 0.26050 0.26236 0.26762 0.26775 0.28645 0.29145 0.29768 0.30496 0.31478 0.32324 0.33424 0.34316 0.34354 0.34769 0.35168 0.35692 0.36534 0.37297 0.38248 0.38721 0.39027 0.39426 0.40154 0.41269 0.43436 0.44588 0.44826 0.45366 0.46024 0.46700 0.48591 0.50482 0.51407 0.51702 0.53743 0.56457 0.57808 0.60188 0.61168 0.62908 0.64052 0.64691 0.66139 0.69467 0.71050 0.71894 0.73205 0.74811 0.76353 0.77989 0.79803 0.80321 0.83098 0.83609 0.84909 0.86346 0.86868 0.87673 0.88999 0.91383 0.93212 0.94544 0.96248 0.96978 0.98010 0.99053 0.99993 1.01390 1.01821 1.03021 1.03545 1.04956 1.05518 1.06461 1.07780 1.09035 1.10257 1.11619 1.12715 1.13490 1.14250 1.16834 1.17416 1.18901 1.20536 1.21524 1.23332 1.28482 1.31590 1.35556 1.38503 1.42266 1.45895 1.70759 1.76606 1.83552 1.84533 1.90655 1.92888 2.13555 2.14778 22.20782 22.31522 22.35213 22.44226 22.49642 22.51363 22.56914 22.60186 22.62210 22.63032 22.65667 22.68394 22.77159 31.51877 41.49834 41.52381 52.90097 52.91239 52.94425 52.95291 53.01932 53.03947 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 F F F F F F O O 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 -0.144501 -0.127792 -0.152063 -0.147121 -0.151178 -0.117468 -0.346315 -0.413177 -0.010014 0.029454 -0.594479 0.221515 0.386912 0.381174 0.293915 -0.001847 0.372287 0.360186 -0.577560 -0.546462 -0.814297 -0.816455 0.299370 0.292863 0.397180 0.262172 0.265602 0.231434 0.232897 0.236318 0.238822 0.230261 0.228365 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 O N C C C C C C C C C C C C C -0.144501 -0.127792 -0.152063 -0.147121 -0.151178 -0.117468 -0.346315 -0.015997 -0.010014 0.029454 -0.002246 0.221515 0.386912 0.381174 0.293915 -0.001847 0.372287 0.360186 -0.315389 -0.280860 -0.113647 -0.119007 0.00000 2.65974695e+00 -4.36312783e-01 -4.17538777e-01 2.36721128e+02 2.65897192e+00 1.37248536e+02 1.60321617e+01 -1.92677944e+01 1.07573645e+02 -5.2888 -4.4303 -0.0006 0.0003 0.0009 5.6256 26.1705 33.4095 39.9026 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1265 33.0050 39.8967 50.8636 78.9677 100.9103 119.3399 142.3188 148.9941 166.0568 176.9151 195.2028 222.3417 248.2618 255.1948 274.9905 297.1759 302.9705 316.0608 327.2027 330.9408 360.6224 374.3627 406.6987 436.2984 442.4265 448.5744 460.4400 472.5168 488.6413 523.1116 552.9185 568.5914 581.0110 621.2551 642.6702 654.6294 693.2925 714.3542 727.8873 753.1368 758.0961 812.4648 847.5975 864.5991 868.2748 893.9055 915.6594 979.6616 999.8332 1000.8206 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