Gaussian 09 GINC-KIMIK2020 CBGUSER 000264578 EM64L-G09RevD.01 26-Feb-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 398.58479999999986 0 1 AuxInfo=1/0/N:24,19,23,18,16,13,22,14,17,15,12,21,20,11,3,2,1,10,9,8,5,6,7,4/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,21.1,22.1/rA:35ClClClSO1O1OONN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;;;s4;s9;s4;s1s11;s11;;s2s13;s12;s3s15s16;s14;s14;s7;s8s18s20;s10s14;s19s20;s7;s13;s9;s16;s18;s19;s22;s23;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22633.inp" -scrdir="/scratch/" chk=000264578.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 000264578 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 35 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 4 7 7 8 8 9 9 10 11 11 12 13 13 14 14 14 15 16 16 18 18 19 19 20 20 22 23 24 24 24 12 15 17 5 6 9 11 20 24 21 32 10 26 22 12 13 16 15 25 18 19 22 17 17 27 21 28 23 29 21 23 30 31 33 34 35 1.7177 1.7066 1.7087 1.4409 1.4371 1.7422 1.7398 1.3832 1.4475 1.371 0.998 1.3578 1.03 1.3056 1.3962 1.4041 1.4028 1.3963 1.1027 1.4086 1.4011 1.4771 1.4049 1.3941 1.0935 1.3921 1.0915 1.4029 1.0885 1.4246 1.3906 1.0988 1.0864 1.094 1.094 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 20 21 4 4 10 9 4 4 12 1 1 11 11 11 15 18 18 19 2 2 13 12 12 17 3 3 15 14 14 21 14 14 23 7 7 21 8 8 18 10 10 14 19 19 20 7 7 7 33 33 34 4 4 4 4 4 4 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 9 11 9 11 11 24 32 10 26 26 22 12 13 13 11 16 16 15 25 25 19 22 22 13 17 17 17 27 27 15 16 16 21 28 28 23 29 29 21 23 23 18 20 20 14 30 30 20 31 31 33 34 35 34 35 35 120.3188 101.8442 111.1126 109.824 108.6353 103.69 117.254 110.9164 113.8368 122.8111 122.7332 120.9623 124.736 116.223 119.0401 121.8598 116.6137 121.5264 120.1211 120.291 119.5877 120.2776 120.9907 118.7286 119.9844 119.9825 120.033 118.7677 120.6798 120.5525 119.8258 119.6649 120.5093 119.0328 121.1881 119.7791 120.8566 120.2496 118.8928 112.403 127.3614 120.2356 117.3071 122.2165 120.4764 118.9201 125.8612 115.2173 119.1206 119.6132 121.2661 110.2128 110.2659 101.719 112.0218 111.0796 111.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 11 11 5 5 6 6 9 9 24 24 20 20 20 32 32 4 26 9 9 4 4 13 13 4 4 12 12 1 1 11 11 11 11 25 25 19 19 22 22 18 18 22 22 18 18 19 19 2 2 13 13 12 12 27 27 14 14 28 28 14 14 29 29 7 7 23 23 7 7 21 21 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 8 8 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 20 20 24 24 24 21 21 10 10 22 22 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 23 10 26 10 26 10 26 12 13 12 13 12 13 21 23 33 34 35 18 20 22 22 14 30 1 16 1 16 15 25 15 25 17 27 17 27 2 17 2 17 21 28 21 28 23 29 23 29 10 30 10 30 3 16 3 16 3 15 3 15 8 20 8 20 20 31 20 31 8 18 8 18 19 31 19 31 170.6873 -18.1156 -60.7122 110.4849 55.2271 -133.5759 -24.2713 156.0908 -158.8016 21.5605 84.4223 -95.2156 178.7426 -1.3092 62.6056 -61.5803 -179.5027 179.6231 -0.3743 175.1079 3.9031 178.528 -1.0339 -0.149 179.779 179.4794 -0.5926 -179.8283 -0.0248 0.512 -179.6845 -179.6856 0.2411 0.3828 -179.6905 179.8405 -0.2335 0.0357 179.9616 0.1733 -179.8116 179.5303 -0.4546 -0.2353 -179.8716 -179.6067 0.757 29.9866 -150.4058 -150.6466 28.961 -0.0697 179.9471 -179.9956 0.0212 179.9253 -0.0915 -0.0015 179.9817 179.9653 -0.0372 -0.0496 179.9479 0.1552 -179.8013 179.7964 -0.1601 -0.0906 179.912 179.9571 -0.0403 -179.9624 -0.0066 -0.0178 179.938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 82343 LenC2= 12958 LenP2D= 38514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.79D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00783 0.00996 0.01024 0.01199 0.01677 0.01738 0.01747 0.01826 0.01924 0.02002 0.02011 0.02022 0.02049 0.02062 0.02064 0.02075 0.02087 0.02090 0.02096 0.02097 0.02110 0.02127 0.02136 0.02147 0.02183 0.02864 0.04101 0.05729 0.09982 0.10113 0.10610 0.10858 0.11693 0.13236 0.15926 0.15972 0.15997 0.16001 0.16003 0.16006 0.16011 0.16023 0.16399 0.16717 0.17420 0.18884 0.21480 0.21972 0.22394 0.23000 0.23536 0.24186 0.24329 0.24685 0.24871 0.24983 0.25003 0.25030 0.25094 0.25311 0.25437 0.25556 0.26120 0.27474 0.31328 0.33461 0.33858 0.33919 0.34322 0.34359 0.34423 0.34527 0.34636 0.34986 0.35013 0.35177 0.35287 0.39064 0.40037 0.41599 0.41651 0.42001 0.43010 0.43852 0.44794 0.45098 0.45766 0.46050 0.46387 0.46669 0.47472 0.48436 0.48678 0.50893 0.52010 0.62872 0.67616 0.99714 RFO step: Lambda= 0.00000000D+00. 1 2 0.00114283 0.00000034 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.40676 3.40478 3.40604 3.06397 3.07669 3.71553 3.58942 2.65616 2.76979 2.63696 1.87865 2.58319 1.98255 2.49826 2.65754 2.65354 2.66462 2.65925 2.07068 2.69401 2.68609 2.76340 2.67136 2.66406 2.06535 2.64194 2.06527 2.66928 2.07122 2.70486 2.66094 2.09370 2.06728 2.09057 2.09067 2.07747 2.11106 1.82340 1.96537 1.97022 1.83574 1.72116 2.05897 1.89770 1.93085 1.82183 2.07641 2.10863 2.16261 1.99578 2.12471 2.14741 2.05876 2.07701 2.08018 2.08030 2.12270 2.08774 2.12065 2.07474 2.07482 2.11987 2.08849 2.09007 2.09787 2.09524 2.11521 2.06208 2.10589 2.09125 2.09694 2.09499 2.10734 2.09060 2.08524 1.97062 2.20919 2.10338 2.09865 2.08784 2.09670 2.12236 2.11955 2.04080 2.07996 2.09315 2.11007 1.93360 1.93394 1.83948 1.91922 1.91822 1.91801 -2.90961 -0.65621 -0.58343 1.66997 1.34645 -2.68333 -0.74570 2.38168 -3.07841 0.04897 1.16872 -1.98708 3.14135 -0.00249 1.06952 -1.06569 -3.13964 3.13629 -0.00599 2.63944 0.53136 3.07759 -0.02979 -0.02684 3.12058 3.12998 -0.00579 -3.12030 0.01705 0.00743 -3.13841 -3.13432 0.00508 0.00174 3.14114 3.14152 -0.00499 0.00428 3.14096 -0.00531 3.13908 3.12539 -0.01341 0.00623 -3.13756 -3.12476 0.01464 0.02578 3.13463 -3.12663 -0.01777 -0.00357 3.13767 -3.14011 0.00112 -3.14142 0.00052 0.00236 -3.13888 -3.14099 0.00129 -0.00219 3.14009 -0.00303 3.13925 3.14075 -0.00016 0.00052 3.14143 -3.13898 0.00193 -3.14025 0.00065 -0.00106 3.13984 0.00001 -0.00001 -0.00001 0.00006 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 0.00000 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 0.00004 0.00001 0.00001 0.00011 0.00006 -0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00005 -0.00006 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00004 -0.00005 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00006 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-0.00009 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00005 -0.00001 -0.00003 0.00010 -0.00009 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00029 0.00031 0.00027 0.00030 0.00031 0.00033 -0.00009 -0.00005 -0.00009 -0.00005 -0.00009 -0.00005 0.00003 0.00007 -0.00010 -0.00010 -0.00010 0.00004 -0.00001 -0.00003 0.00000 0.00005 0.00008 -0.00003 0.00009 -0.00007 0.00005 -0.00005 -0.00002 -0.00001 0.00002 0.00006 0.00004 -0.00005 -0.00008 0.00004 -0.00003 0.00001 -0.00006 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00005 0.00007 0.00002 -0.00003 0.00002 -0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00004 0.00008 0.00003 0.00004 -0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00003 0.00013 0.00003 -0.00018 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 -0.00003 -0.00001 -0.00002 0.00007 0.00000 0.00000 0.00009 -0.00013 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00092 0.00087 0.00093 0.00088 0.00095 0.00089 0.00002 0.00007 -0.00003 0.00002 -0.00004 0.00001 0.00019 0.00025 -0.00025 -0.00024 -0.00024 0.00007 0.00000 -0.00026 -0.00015 -0.00006 0.00005 -0.00009 0.00008 -0.00015 0.00003 -0.00005 -0.00006 0.00000 -0.00001 0.00012 0.00009 -0.00004 -0.00007 0.00008 -0.00001 0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00014 -0.00024 -0.00015 -0.00025 -0.00005 -0.00010 0.00004 -0.00001 -0.00001 0.00003 0.00002 0.00007 -0.00006 0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00010 0.00003 0.00004 -0.00002 -0.00005 -0.00002 0.00001 0.00004 3.40680 3.40477 3.40602 3.06410 3.07671 3.71535 3.58941 2.65615 2.76979 2.63694 1.87864 2.58315 1.98255 2.49828 2.65753 2.65355 2.66461 2.65926 2.07068 2.69400 2.68609 2.76339 2.67136 2.66407 2.06535 2.64194 2.06527 2.66928 2.07122 2.70486 2.66094 2.09370 2.06728 2.09057 2.09067 2.07747 2.11112 1.82332 1.96535 1.97021 1.83572 1.72123 2.05897 1.89770 1.93094 1.82170 2.07639 2.10860 2.16264 1.99576 2.12469 2.14738 2.05874 2.07704 2.08017 2.08030 2.12270 2.08774 2.12065 2.07474 2.07480 2.11987 2.08850 2.09005 2.09788 2.09526 2.11521 2.06208 2.10589 2.09124 2.09694 2.09500 2.10734 2.09061 2.08523 1.97063 2.20919 2.10337 2.09863 2.08785 2.09670 2.12235 2.11955 2.04081 2.07996 2.09314 2.11008 1.93360 1.93394 1.83949 1.91922 1.91822 1.91800 -2.90869 -0.65534 -0.58250 1.67085 1.34740 -2.68244 -0.74569 2.38174 -3.07844 0.04900 1.16868 -1.98707 3.14153 -0.00224 1.06927 -1.06594 -3.13988 3.13636 -0.00598 2.63918 0.53121 3.07753 -0.02974 -0.02693 3.12066 3.12983 -0.00576 -3.12035 0.01698 0.00743 -3.13842 -3.13419 0.00517 0.00170 3.14106 -3.14159 -0.00500 0.00437 3.14096 -0.00530 3.13906 3.12539 -0.01343 0.00621 -3.13758 -3.12477 0.01463 0.02564 3.13439 -3.12678 -0.01803 -0.00362 3.13757 -3.14008 0.00111 -3.14143 0.00055 0.00239 -3.13882 -3.14104 0.00131 -0.00222 3.14013 -0.00302 3.13923 3.14076 -0.00018 0.00062 3.14146 -3.13894 0.00190 -3.14030 0.00063 -0.00105 3.13989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000006 0.005768 0.001143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.243817e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 4 7 7 8 8 9 9 10 11 11 12 13 13 14 14 14 15 16 16 18 18 19 19 20 20 22 23 24 24 24 12 15 17 5 6 9 11 20 24 21 32 10 26 22 12 13 16 15 25 18 19 22 17 17 27 21 28 23 29 21 23 30 31 33 34 35 1.8028 1.8017 1.8024 1.6214 1.6281 1.9662 1.8994 1.4056 1.4657 1.3954 0.9941 1.367 1.0491 1.322 1.4063 1.4042 1.4101 1.4072 1.0958 1.4256 1.4214 1.4623 1.4136 1.4098 1.0929 1.3981 1.0929 1.4125 1.096 1.4313 1.4081 1.1079 1.094 1.1063 1.1063 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 9 20 21 4 4 10 9 4 4 12 1 1 11 11 11 15 18 18 19 2 2 13 12 12 17 3 3 15 14 14 21 14 14 23 7 7 21 8 8 18 10 10 14 19 19 20 7 7 7 33 33 34 4 4 4 4 4 4 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 9 11 9 11 11 24 32 10 26 26 22 12 13 13 11 16 16 15 25 25 19 22 22 13 17 17 17 27 27 15 16 16 21 28 28 23 29 29 21 23 23 18 20 20 14 30 30 20 31 31 33 34 35 34 35 35 120.955 104.4731 112.6076 112.8854 105.18 98.615 117.9704 108.7303 110.6294 104.3834 118.9695 120.8158 123.9082 114.3497 121.737 123.0373 117.9581 119.0038 119.1855 119.1923 121.6218 119.6186 121.5045 118.8741 118.8784 121.4594 119.6615 119.7523 120.199 120.0486 121.1927 118.1485 120.6588 119.8197 120.1458 120.0343 120.7415 119.7827 119.4757 112.908 126.5772 120.5146 120.2436 119.6246 120.1318 121.6022 121.4413 116.9292 119.173 119.9288 120.8982 110.7874 110.8067 105.3944 109.9634 109.9058 109.8936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 11 11 5 5 6 6 9 9 24 24 20 20 20 32 32 4 26 9 9 4 4 13 13 4 4 12 12 1 1 11 11 11 11 25 25 19 19 22 22 18 18 22 22 18 18 19 19 2 2 13 13 12 12 27 27 14 14 28 28 14 14 29 29 7 7 23 23 7 7 21 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 8 8 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 20 20 24 24 24 21 21 10 10 22 22 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 10 26 10 26 10 26 12 13 12 13 12 13 21 23 33 34 35 18 20 22 22 14 30 1 16 1 16 15 25 15 25 17 27 17 27 2 17 2 17 21 28 21 28 23 29 23 29 10 30 10 30 3 16 3 16 3 15 3 15 8 20 8 20 20 31 20 31 8 18 8 18 19 31 19 -166.7084 -37.598 -33.4282 95.6822 77.146 -153.7436 -42.7257 136.4601 -176.3799 2.8059 66.9628 -113.8515 179.9859 -0.1427 61.2789 -61.0597 -179.8882 179.6962 -0.3431 151.2286 30.4447 176.3328 -1.707 -1.5378 178.7961 179.3345 -0.3316 -178.7798 0.9768 0.4256 -179.8178 -179.5832 0.2909 0.0999 179.974 -180.0044 -0.2859 0.2451 179.9636 -0.3045 179.8558 179.0714 -0.7684 0.357 -179.769 -179.0353 0.8388 1.4771 179.6013 -179.1426 -1.0183 -0.2043 179.7752 -179.9153 0.0642 -179.9902 0.0297 0.1355 -179.8447 -179.9653 0.0741 -0.1254 179.9141 -0.1737 179.8655 179.9518 -0.0089 0.0298 179.9905 -179.8504 0.1104 -179.9231 0.0373 -0.0605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.58479999999986 AuxInfo=1/0/N:24,19,23,18,16,13,22,14,17,15,12,21,20,11,3,2,1,10,9,8,5,6,7,4/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,21.1,22.1/rA:35ClClClSO1O1OONN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;;;s4;s9;s4;s1s11;s11;;s2s13;s12;s3s15s16;s14;s14;s7;s8s18s20;s10s14;s19s20;s7;s13;s9;s16;s18;s19;s22;s23;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.205509 0.000000 5.335904 3.107577 0.000000 3.294339 5.349697 6.249566 0.000000 2.860336 6.515934 6.954835 1.440860 0.000000 4.641071 5.244036 6.786750 1.437077 2.496361 0.000000 10.232240 7.468083 9.115607 8.737238 10.014852 8.666412 0.000000 9.039090 5.528293 7.843845 7.026896 8.425744 6.640636 2.685290 0.000000 3.808803 6.023528 6.881690 1.742177 2.478248 2.607394 7.724664 6.424678 0.000000 4.620334 5.433472 6.600069 2.605937 3.698481 3.073481 6.377730 5.115320 1.357832 0.000000 2.726085 3.996874 4.512729 1.739828 2.628503 2.586519 8.436911 6.767697 2.738049 3.051189 0.000000 1.717674 4.489129 3.983115 2.782914 3.104929 3.879656 9.122809 7.715106 3.534547 3.948572 1.396200 0.000000 4.015428 2.691405 3.995753 2.675303 3.844317 2.863521 7.754483 5.857601 3.539264 3.353727 1.404074 2.413298 0.000000 6.628166 6.153147 7.504673 4.979622 6.088437 5.204185 4.172388 3.649215 3.664361 2.398302 5.102678 5.851804 4.973049 0.000000 4.499166 1.706579 2.698394 3.990195 5.021802 4.242581 7.840199 6.067985 4.741409 4.412639 2.426642 2.782554 1.396260 5.633541 0.000000 2.660284 3.996614 2.687280 4.078523 4.491271 5.002384 9.210447 7.893920 4.751750 4.896103 2.442439 1.402806 2.811491 6.437617 2.430227 0.000000 3.960950 2.698580 1.708732 4.541397 5.279385 5.135765 8.591321 7.128298 5.240911 5.079351 2.804008 2.407060 2.426260 6.329592 1.404873 1.394150 0.000000 7.150378 5.395471 7.246590 5.172590 6.469470 5.073114 3.634144 2.359823 4.240526 2.898966 5.157950 6.082995 4.658938 1.408586 5.230622 6.548503 6.158392 0.000000 7.438499 7.149835 8.216799 6.199787 7.195591 6.552340 3.726737 4.161147 4.751179 3.605929 6.240729 6.797543 6.166844 1.401122 6.671493 7.271284 7.204227 2.436678 0.000000 9.005080 6.870794 8.440989 7.493645 8.727854 7.507984 1.383162 2.447785 6.391539 5.057762 7.289820 7.984996 6.746010 2.798234 6.982666 8.200728 7.721010 2.445218 2.408394 0.000000 8.340253 5.806942 7.739042 6.504597 7.826960 6.345457 2.333359 1.371009 5.619088 4.268217 6.327840 7.185867 5.656715 2.413572 5.981886 7.461365 6.899586 1.392098 2.790629 1.424598 0.000000 5.550207 6.306395 7.429546 3.849793 4.792886 4.277135 5.649387 4.871489 2.317875 1.305635 4.284075 5.024817 4.524040 1.477121 5.431166 5.869134 6.037482 2.511703 2.476814 4.274808 3.776236 0.000000 8.603246 7.476989 8.664551 7.364866 8.453400 7.597016 2.486185 3.705535 6.032431 4.797069 7.253591 7.814877 6.966764 2.438742 7.288998 8.116439 7.859897 2.830869 1.402871 1.390552 2.440938 3.776297 0.000000 11.143508 8.702330 10.071310 9.879090 11.089792 9.919048 1.447492 4.131819 8.734847 7.421149 9.570439 10.143262 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6.658779 2.669503 0.000000 3.533702 6.482087 7.113169 1.966176 2.843978 3.001066 7.815864 6.522746 0.000000 4.547782 6.183305 7.153418 2.761940 4.018739 3.189948 6.468303 5.184389 1.366967 0.000000 2.827028 4.078513 4.593564 1.899440 2.933351 2.806809 9.071362 7.030354 2.931310 3.400018 0.000000 1.802779 4.631925 4.083585 2.926757 3.460327 4.143150 9.790360 7.833820 3.498135 4.132979 1.406309 0.000000 4.135540 2.770466 4.111724 2.789086 4.034040 2.920186 8.742183 6.441070 3.887929 3.931839 1.404192 2.454986 0.000000 6.754414 7.423374 8.621848 5.120289 6.385563 5.106967 4.223569 3.722911 3.691061 2.431511 5.617796 6.305130 5.803283 0.000000 4.632464 1.801734 2.808239 4.124592 5.240048 4.310379 9.182018 6.747584 5.045273 5.004153 2.424697 2.830353 1.407216 6.649320 0.000000 2.760759 4.123400 2.762880 4.220577 4.815017 5.218045 10.183332 8.085652 4.752643 5.163996 2.426708 1.410054 2.828910 7.091045 2.453198 0.000000 4.081975 2.811242 1.802401 4.686868 5.553553 5.279206 9.893999 7.578665 5.396208 5.529765 2.791529 2.438977 2.438745 7.241949 1.413624 1.409760 0.000000 7.051924 6.465161 7.951996 5.297438 6.767057 5.037935 3.667868 2.422186 4.267514 2.901602 5.461316 6.245920 5.304892 1.425606 5.981317 6.828607 6.705496 0.000000 7.887091 8.786566 9.920297 6.389359 7.530293 6.382000 3.766859 4.218725 4.820030 3.700517 6.989825 7.606858 7.222874 1.421418 8.049254 8.395081 8.594483 2.460844 0.000000 9.307465 8.534324 10.019385 7.667423 9.066170 7.328801 1.405578 2.443477 6.456105 5.124342 7.904355 8.617253 7.713300 2.825493 8.276194 9.123175 8.961174 2.452017 2.432495 0.000000 8.367036 7.109864 8.724066 6.645449 8.140659 6.247571 2.364459 1.395421 5.663924 4.297933 6.716256 7.487898 6.395135 2.443177 6.911794 7.932147 7.663636 1.398055 2.823417 1.431349 0.000000 5.566469 7.270351 8.239659 3.978504 5.076369 4.271466 5.685718 4.941885 2.338352 1.322024 4.710691 5.345801 5.198469 1.462327 6.203097 6.327267 6.701383 2.519829 2.483195 4.287306 3.791169 0.000000 9.098958 9.283423 10.562294 7.561815 8.802391 7.390265 2.513415 3.732216 6.109326 4.891885 8.025185 8.672130 8.072907 2.463385 8.777041 9.330273 9.375645 2.848141 1.412522 1.408107 2.465419 3.787162 0.000000 11.689094 10.674115 12.165178 10.110827 11.483097 9.711355 1.465710 4.133635 8.851446 7.545556 10.354659 11.034595 10.112934 5.166785 10.589183 11.471086 11.257178 4.906691 4.346635 2.460987 3.721692 6.599295 2.936686 0.000000 4.988773 2.923832 4.998020 2.829755 4.199576 2.331804 8.374537 6.048771 4.035905 3.902771 2.161799 3.436200 1.095758 5.600976 2.190406 3.924297 3.444018 5.019788 7.011249 7.383557 6.052356 5.104803 7.798753 9.754391 0.000000 3.966334 7.457653 8.075027 2.447717 2.810117 3.429829 8.272152 7.226286 1.049122 2.087694 3.780150 4.281662 4.804052 4.065616 6.013263 5.606439 6.344591 4.882939 4.984499 6.882013 6.251797 2.617093 6.349483 9.195344 4.882697 0.000000 2.878829 4.984908 2.880068 5.100892 5.496113 6.226881 10.884894 8.879540 5.459250 5.942158 3.421570 2.175576 3.921825 7.809879 3.441739 1.092939 2.173702 7.618937 9.047071 9.831836 8.699735 7.026741 9.989500 12.130783 5.017231 6.245404 0.000000 6.430882 5.392086 7.000073 4.604171 6.159790 4.297604 4.527350 2.660584 3.897143 2.603115 4.568089 5.425339 4.270957 2.188989 4.924686 5.952316 5.726918 1.092895 3.452804 3.444552 2.162982 2.755228 3.941036 5.857474 3.979488 4.672477 6.807646 0.000000 7.961264 9.579835 10.548500 6.614723 7.563449 6.754591 4.674388 5.314768 4.902965 4.011622 7.384568 7.922791 7.795413 2.183904 8.695629 8.809958 9.162308 3.453952 1.096045 3.424702 3.919451 2.692232 2.172583 5.018811 7.632201 4.853779 9.404196 4.359465 0.000000 5.757645 8.265606 9.045334 4.424210 5.221693 4.888359 6.274016 5.887945 2.610449 2.122109 5.362200 5.869072 6.040630 2.198509 7.086829 6.941814 7.482465 3.491909 2.662978 4.872844 4.640943 1.107940 4.073580 6.998901 5.996659 2.468652 7.552387 3.848936 2.398291 0.000000 9.986997 10.370672 11.594236 8.522657 9.690533 8.374330 2.813889 4.622416 6.995203 5.845561 9.053365 9.663236 9.148175 3.452037 9.858285 10.337222 10.425374 3.942090 2.175749 2.182101 3.462469 4.657884 1.093960 2.651879 8.877124 7.134572 10.958742 5.034984 2.497646 4.749413 0.000000 9.897520 7.432305 9.266661 8.182421 9.751167 7.603263 2.113725 0.994138 7.440292 6.087203 8.022256 8.805334 7.420180 4.399246 7.680195 9.023373 8.492862 3.235734 4.625714 2.441047 1.956128 5.722385 3.843868 3.508192 7.015857 8.102972 9.789527 3.622549 5.703068 6.596558 4.558312 0.000000 11.580034 11.020026 12.230120 10.292808 11.612639 10.063735 2.126759 4.659134 8.879678 7.622352 10.492684 11.049435 10.360004 5.228894 10.808584 11.469551 11.352052 5.145539 4.278160 2.777578 4.093309 6.607170 2.922065 1.106283 10.107107 9.201421 12.048041 6.137295 4.820837 6.905656 2.446426 4.128781 0.000000 11.928921 11.132860 12.755975 10.143249 11.452903 9.676655 2.127040 4.659598 8.887015 7.618069 10.584339 11.338625 10.394115 5.226398 10.996681 11.892178 11.728035 5.144299 4.277142 2.776349 4.092565 6.599095 2.921076 1.106335 9.964049 9.122714 12.592885 6.135883 4.820319 6.899364 2.446348 4.127535 1.812065 0.000000 12.561452 11.093841 12.658082 10.965172 12.385182 10.493185 2.052406 4.514415 9.791531 8.461343 11.120889 11.813710 10.774823 6.133544 11.164286 12.168177 11.856130 5.710744 5.406884 3.337187 4.415404 7.584914 4.005808 1.099351 10.392325 10.183596 12.831352 6.578293 6.112357 8.042940 3.746906 3.705804 1.805714 1.805622 0.000000 0.2152306 0.0843130 0.0692615 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= 267 268 268 269 269 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 82343 LenC2= 12430 LenP2D= 36663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.70D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 266 266 266 266 266 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2726.22095138577 -2726.07848442897 0.142466956806 -2726.60653612711 -0.528051698140 -2726.59625665627 0.010279470842 -2726.82138206571 -0.225125409445 -2726.87032616139 -0.048944095678 -2726.87652319210 -0.006197030709 -2726.87761129167 -0.001088099571 -2726.87775108526 -0.000139793588 -2726.87775447005 -0.000003384795 -2726.87775744215 -0.000002972098 -2726.87782499323 -0.000067551086 -2726.87782861034 -0.000003617102 -2726.87782725637 0.000001353970 -2726.87782883318 -0.000001576811 -2726.87782887059 -0.000000037418 -2726.87782887081 -0.000000000219 -2726.87782887110 -0.000000000286 -2726.87782887117 -0.000000000066 -2726.87782887114 0.000000000030 -2726.87782887 20 2.720137997530e+03 -1.174332845702e+04 3.645364245904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281456 IEndB= 281456 NGot= 939524096 MDV= 939346011 LenX= 939346011 LenY= 939259134 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. 2.28624159e+00 9.49733253e-01 -1.92148986e+00 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 17 17 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.019299419 -0.025480321 -0.034271019 0.021317966 0.030005037 0.032437673 -0.006637137 0.044963529 -0.012799357 0.065087518 0.051662725 -0.087381439 -0.138599009 -0.112874682 -0.068274254 0.041337275 -0.003654302 0.190870600 0.002213722 0.005506285 0.007568280 0.010613203 0.016032622 0.016433091 0.032060906 -0.004062771 -0.018057025 0.003916001 0.001467254 0.002892075 0.002577984 0.055127189 -0.003919324 0.005284913 0.015499130 0.006745467 0.005994338 -0.002159087 0.008564278 -0.012352352 -0.011467857 -0.000885473 -0.011825540 -0.025445754 -0.016175515 -0.000428011 -0.001508075 0.000427908 0.001875616 -0.027830883 0.003903394 -0.002591824 0.000993696 0.000480857 0.005256469 -0.004369584 -0.006243029 -0.009925896 0.000850792 0.012057294 -0.006571612 -0.006774428 -0.006678622 0.011656546 0.011360817 0.001855977 0.003183719 -0.001681168 -0.007253608 0.003219665 0.008922705 0.011265086 -0.003312277 -0.000048222 -0.004874079 -0.009659293 -0.000483529 0.001847604 0.000170303 -0.000961133 0.000573242 -0.000410865 -0.000434008 0.000377975 -0.001148734 -0.003197907 -0.003899354 -0.005774477 -0.004653601 -0.004395511 0.003952798 0.000650530 -0.003577562 -0.003497944 -0.003412728 -0.001894059 0.000569488 0.002086404 -0.008108972 0.005210406 -0.005372741 -0.003686340 0.006535557 0.000744062 -0.005926259 0.190870600 0.031685689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2726.97170522037 -2726.97171322308 -0.000008002710 -2726.97171115102 0.000002072054 -2726.97171333534 -0.000002184320 -2726.97171339871 -0.000000063362 -2726.97171340469 -0.000000005988 -2726.97171340652 -0.000000001823 -2726.97171340660 -0.000000000079 -2726.97171340661 -0.000000000014 -2726.97171340660 0.000000000007 -2726.97171341 10 2.717726382174e+03 -1.149205100760e+04 3.521623610382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281456 IEndB= 281456 NGot= 939524096 MDV= 939346011 LenX= 939346011 LenY= 939259134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733928 -100.730863 -100.729411 -88.307476 -18.824556 -18.795244 -18.782129 -18.782004 -14.078002 -14.055453 -10.012050 -10.010651 -10.006054 -9.987306 -9.984673 -9.978546 -9.974990 -9.962643 -9.962118 -9.959792 -9.932005 -9.927663 -9.923283 -9.912807 -9.212797 -9.209703 -9.208254 -7.898876 -7.039065 -7.036139 -7.034598 -7.024768 -7.023960 -7.021514 -7.020841 -7.020136 -7.019426 -5.918793 -5.917090 -5.915854 -1.003016 -0.989970 -0.970876 -0.944445 -0.895317 -0.868424 -0.829215 -0.805443 -0.799438 -0.779835 -0.764031 -0.728044 -0.706670 -0.695201 -0.692604 -0.664015 -0.641383 -0.601496 -0.592193 -0.571126 -0.560682 -0.555848 -0.516856 -0.500229 -0.495249 -0.487756 -0.475175 -0.466763 -0.451599 -0.443817 -0.437900 -0.437842 -0.424101 -0.417863 -0.412920 -0.410128 -0.404213 -0.392772 -0.387919 -0.381210 -0.373805 -0.369233 -0.364169 -0.351088 -0.348310 -0.324410 -0.314367 -0.310253 -0.308876 -0.307247 -0.304616 -0.296190 -0.294480 -0.285137 -0.282889 -0.264581 -0.263881 -0.257762 -0.251345 -0.245461 -0.243279 -0.241991 -0.213662 -0.192619 -0.126100 -0.099970 -0.085435 -0.083663 -0.067295 -0.049437 -0.042639 -0.033982 -0.018759 -0.003199 0.003018 0.005031 0.018260 0.054352 0.058288 0.070387 0.075774 0.082571 0.094536 0.101352 0.120248 0.126071 0.133549 0.137998 0.145473 0.148400 0.152957 0.159442 0.177776 0.180530 0.187122 0.192907 0.210137 0.212610 0.227605 0.231941 0.245224 0.251650 0.253442 0.255543 0.269143 0.284621 0.290406 0.292655 0.301521 0.309609 0.313302 0.320454 0.323821 0.326671 0.334827 0.338534 0.344617 0.350298 0.354746 0.355744 0.358844 0.364451 0.370823 0.374864 0.377673 0.385742 0.387609 0.389813 0.403319 0.404696 0.410910 0.418058 0.421047 0.423337 0.427495 0.450674 0.469069 0.479410 0.489010 0.489856 0.494785 0.499822 0.511883 0.515510 0.525508 0.538815 0.562458 0.567579 0.581339 0.591630 0.599186 0.608891 0.610951 0.624743 0.631343 0.636538 0.642058 0.649908 0.669882 0.673960 0.677355 0.682511 0.694264 0.697001 0.705372 0.708392 0.717802 0.728216 0.736391 0.760159 0.776890 0.784063 0.793677 0.795241 0.808424 0.821047 0.841554 0.845352 0.864516 0.872344 0.884996 0.907101 0.913097 0.926427 0.936730 0.953720 0.970534 0.983464 0.989145 0.995142 1.007659 1.018376 1.024950 1.035424 1.056783 1.078355 1.086397 1.097940 1.121782 1.140306 1.143807 1.179293 1.191963 1.215527 1.248624 1.271554 1.332594 1.352837 1.415013 1.425339 1.485041 1.570887 1.721156 1.763951 5.052156 5.077296 5.116833 5.831483 5.833046 5.861622 5.868935 5.870190 5.885568 5.894038 5.902688 5.936437 7.370434 8.711354 8.839865 8.889713 22.201049 22.244645 22.469143 22.488785 22.502571 22.542271 22.551207 22.590880 22.616176 22.639504 22.643351 22.710326 22.741272 22.767543 31.367037 31.499964 41.419302 41.433028 41.514912 41.529936 191.614208 217.599722 217.745872 217.805879 137.016851 137.016811 137.016848 121.097997 29.116859 29.116808 29.118414 29.118686 22.047907 22.046442 15.955936 15.955954 15.955696 15.953249 15.955770 15.955346 15.958438 15.953876 15.953551 15.954587 15.954942 15.954690 15.954914 15.953481 21.398300 21.398376 21.398350 18.406729 20.478598 20.478436 20.478554 20.497875 20.498425 20.498117 20.498472 20.498010 20.498465 17.468638 17.474706 17.477291 2.479298 2.516686 2.654936 2.160738 2.858908 1.841599 2.422285 2.681954 1.627063 2.575331 1.959748 2.115722 1.849366 2.240626 1.838618 1.799843 2.498586 1.604483 1.744162 1.587540 2.139684 1.664494 1.580318 1.701964 1.595350 1.488341 1.679298 1.697725 1.891211 1.964236 1.505084 1.266406 2.038584 1.493529 1.236283 2.383373 1.313872 1.424736 2.066748 1.287432 1.825030 1.521618 1.585292 1.642253 1.653011 1.867706 2.144280 1.727558 1.963323 1.883791 2.038273 2.117867 2.332452 2.457604 2.199993 2.145691 1.876686 2.274400 2.017023 1.972629 2.006102 2.024195 1.695530 1.883329 2.905212 2.071734 1.684295 1.934261 2.622289 2.731105 1.606918 2.958483 3.023988 1.845211 2.793876 1.931970 2.973276 1.788052 1.712539 1.347858 1.716457 1.485521 1.447052 1.837303 1.498868 1.357072 1.524901 1.963135 1.676184 1.171814 1.605411 1.224983 1.830610 1.430197 2.047257 1.664473 1.114824 1.372939 1.534444 1.628380 1.415950 1.537988 1.797116 1.396300 1.758609 1.491757 1.403477 1.497580 1.568973 1.505847 1.666198 1.726224 1.623445 2.058768 2.103338 1.897293 1.791483 2.032436 1.735915 1.934399 2.206207 1.933260 1.830114 1.641592 2.154738 1.806672 2.085651 1.745514 2.137864 1.878966 2.279124 1.732610 2.337470 2.126100 2.211439 2.423372 2.269008 2.146137 2.580402 2.047294 2.216402 2.032256 2.505650 2.603373 2.513723 2.459585 2.605617 2.682946 2.607179 2.434685 2.359827 3.051317 2.607833 2.560192 2.737474 2.887027 2.631772 2.858613 2.768765 2.661909 2.603023 2.575229 2.764544 3.051798 2.691748 2.627027 2.693939 2.644931 2.728846 2.643498 2.522048 2.592955 2.803167 2.793339 2.797433 2.783752 2.802039 2.777434 3.074978 2.985569 2.841277 2.977425 2.843937 2.893012 2.744735 3.014514 2.975899 2.781634 3.054627 3.011630 2.926860 2.900228 2.501909 2.703511 3.270699 2.915523 2.881767 3.437251 3.065830 3.518498 3.052176 3.769582 3.036856 3.480164 2.730763 2.960734 2.952538 3.403201 3.237938 4.438679 3.903772 4.614004 5.113823 5.355956 13.834957 13.869123 13.885813 16.524143 16.517785 16.512314 16.512989 16.574304 16.575648 16.560237 16.531395 16.506832 29.748259 34.811598 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74385 1.22398 0.97513 1.00937 1.09881 0.92182 1.80185 1.79526 1.78989 0.22734 0.22749 0.22821 0.91229 0.83239 0.76116 0.93215 0.78458 0.70131 0.74385 1.22399 0.97498 1.00969 1.09651 0.92108 1.80191 1.79460 1.79061 0.22747 0.22768 0.22819 0.91180 0.82274 0.77001 0.93748 0.77777 0.71390 0.74385 1.22399 0.97494 1.00981 1.09594 0.92169 1.80003 1.78372 1.80339 0.22765 0.22867 0.22701 0.88751 0.68271 0.93453 0.90529 0.58302 0.94130 0.74110 1.22728 0.97891 1.00405 1.15316 0.59015 1.79722 1.79663 1.79584 0.20928 0.20914 0.20915 0.69971 0.69582 0.68536 0.42857 0.43570 0.38098 1.13290 0.85884 0.98461 1.01754 1.02730 1.02135 1.20199 0.39562 0.38619 0.47911 1.13288 0.85885 0.98417 1.01204 1.13752 1.24300 0.87313 0.45765 0.49915 0.30925 1.13228 0.85945 0.93756 0.90302 0.97373 1.20655 1.25903 0.17471 0.41774 0.45173 1.13230 0.85944 0.94872 0.90008 1.14121 1.10311 1.21231 0.34083 0.34352 0.44590 1.15980 0.83048 0.86792 0.89200 0.95131 0.99299 0.95204 0.20177 0.22354 0.38955 1.15978 0.83028 0.88973 0.74832 0.88359 1.03752 0.97485 -0.05011 0.24058 0.27741 1.17441 0.81388 0.74394 0.57552 0.85737 0.80878 0.90977 0.15045 -0.00822 -0.07544 1.17444 0.81393 0.74110 0.71450 0.85091 0.87099 0.82837 0.14579 0.01990 -0.01404 1.17437 0.81399 0.75574 0.54619 0.81638 0.88209 0.92060 0.19154 -0.10428 0.19766 1.17435 0.81402 0.75786 0.39912 0.90307 0.87025 0.83811 -0.16261 -0.11247 0.01066 1.17442 0.81396 0.74068 0.66850 0.86102 0.87003 0.82492 0.14627 0.01379 -0.03406 1.17436 0.81405 0.75479 0.50463 0.83313 0.87855 0.91052 0.20172 -0.04857 0.14795 1.17447 0.81394 0.74641 0.66396 0.83885 0.79239 0.91290 0.14407 -0.00020 -0.00532 1.17430 0.81403 0.74697 0.57521 0.93713 0.86452 0.83509 0.16741 0.15437 0.19606 1.17436 0.81405 0.74723 0.57582 0.90218 0.87889 0.83358 0.08053 0.20702 0.21564 1.17440 0.81400 0.77035 0.31043 0.80770 0.86188 0.87770 -0.04933 0.08133 0.13731 1.17440 0.81395 0.77059 0.32216 0.94991 0.79570 0.80393 -0.01641 0.07341 0.13635 1.17439 0.81410 0.76630 0.52606 0.86408 0.88728 0.84022 0.02578 0.22927 0.23435 1.17431 0.81413 0.74645 0.51926 0.93823 0.86333 0.83965 0.12458 0.10097 0.19383 1.17436 0.81431 0.74946 0.68835 0.72009 0.97010 0.94155 0.08118 0.20517 0.17861 0.49639 0.17597 0.48560 0.22115 0.50470 0.20382 0.50646 0.20353 0.51472 0.25854 0.51267 0.26768 0.51435 0.24269 0.47219 0.14599 0.51102 0.25875 0.51094 0.25824 0.51232 0.23936 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl Cl S O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.033095 0.025756 0.024942 0.961968 -0.505461 -0.507627 -0.315799 -0.427413 -0.461396 0.008054 0.049539 -0.145881 -0.194281 0.507645 -0.079537 -0.171130 -0.081464 -0.465110 -0.429305 0.214216 0.176018 -0.361834 -0.314746 -0.523173 0.327639 0.293250 0.291488 0.290008 0.226735 0.219655 0.242960 0.381816 0.230228 0.230823 0.248320 0.00000 2.90881002e+00 4.39710902e-01 -1.61342063e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3935 1.1176 -4.1009 8.5282 -124.7818 -172.5664 -169.6211 -11.1257 -1.0928 8.0352 30.8746 -16.9100 -13.9647 -11.1257 -1.0928 8.0352 742.0563 -129.6946 -18.7324 188.1517 51.0871 -59.7504 123.0524 -37.6955 -37.4329 16.5311 -11493.9969 -4204.0292 -1667.0196 605.0264 106.9548 410.6569 -362.2122 227.6743 -405.2459 -3159.6621 -2571.0388 -956.5130 -148.4481 121.8668 132.0563 0 -2726.9717134 4.865E-9 1.078E-5 22.9545347,-12.572146,-10.3823887,-8.2716502,-0.8124984,5.9740005 C01 [X(C14H11Cl3N2O4S1)] 2.90881 0.4397109 -1.6134206 @ 0.000002520 -0.000008230 -0.000001989 -0.000000026 -0.000001371 -0.000013178 0.000004172 -0.000012448 -0.000004708 0.000056871 0.000025215 0.000003894 -0.000037531 -0.000039231 -0.000008905 0.000004518 0.000007929 0.000003838 -0.000003322 -0.000006983 -0.000000121 0.000002100 -0.000003154 -0.000010771 0.000001085 0.000028810 0.000026603 -0.000027535 -0.000016562 -0.000001400 -0.000008077 -0.000001263 -0.000013108 -0.000005550 0.000007230 0.000015886 0.000007670 0.000002237 0.000001079 -0.000001650 0.000002009 -0.000000906 -0.000001394 0.000008186 0.000005405 0.000000131 -0.000006053 -0.000006918 -0.000004943 0.000015054 -0.000003141 -0.000002053 0.000001092 -0.000000820 -0.000000632 -0.000004681 0.000003920 0.000004296 0.000008803 -0.000004895 0.000000514 0.000006827 0.000006844 0.000012190 -0.000009436 0.000008004 -0.000000598 -0.000000103 0.000000999 0.000002007 0.000002256 -0.000005446 -0.000001115 0.000004061 0.000000699 -0.000000057 -0.000003141 0.000010357 0.000000485 -0.000004070 -0.000002072 0.000000045 0.000001494 -0.000001651 0.000001005 -0.000002360 0.000003684 -0.000001607 -0.000001656 0.000001233 -0.000000321 -0.000003046 0.000000988 -0.000003773 0.000001640 -0.000006061 -0.000001110 -0.000002302 -0.000002063 0.000000483 0.000002016 -0.000000326 0.000001204 0.000001230 -0.000004955 398.58479999999986 AuxInfo=1/0/N:24,19,23,18,16,13,22,14,17,15,12,21,20,11,3,2,1,10,9,8,5,6,7,4/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,21.1,22.1/rA:35ClClClSO1O1OONN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;;;s4;s9;s4;s1s11;s11;;s2s13;s12;s3s15s16;s14;s14;s7;s8s18s20;s10s14;s19s20;s7;s13;s9;s16;s18;s19;s22;s23;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000264578 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H11Cl3N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 398.58479999999986 0 1 AuxInfo=1/0/N:24,19,23,18,16,13,22,14,17,15,12,21,20,11,3,2,1,10,9,8,5,6,7,4/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,21.1,22.1/rA:35ClClClSO1O1OONN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;;;s4;s9;s4;s1s11;s11;;s2s13;s12;s3s15s16;s14;s14;s7;s8s18s20;s10s14;s19s20;s7;s13;s9;s16;s18;s19;s22;s23;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23623.inp" -scrdir="/scratch/" chk=000264578-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 000264578 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 35 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000032 0.097000 0.028698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.487090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2525.7292868001 294 668 294 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.58479999999986 AuxInfo=1/0/N:24,19,23,18,16,13,22,14,17,15,12,21,20,11,3,2,1,10,9,8,5,6,7,4/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,21.1,22.1/rA:35ClClClSO1O1OONN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;;;s4;s9;s4;s1s11;s11;;s2s13;s12;s3s15s16;s14;s14;s7;s8s18s20;s10s14;s19s20;s7;s13;s9;s16;s18;s19;s22;s23;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.434169 0.000000 5.502226 3.287444 0.000000 3.449647 5.527745 6.489189 0.000000 3.296011 6.744454 7.306735 1.621382 0.000000 5.010781 5.252073 7.015375 1.628114 2.827591 0.000000 10.578043 9.216907 10.799716 8.936849 10.381528 8.494782 0.000000 8.947806 6.597841 8.442766 7.209241 8.786936 6.658779 2.669503 0.000000 3.533702 6.482088 7.113168 1.966176 2.843978 3.001066 7.815864 6.522746 0.000000 4.547782 6.183306 7.153418 2.761941 4.018740 3.189948 6.468303 5.184389 1.366967 0.000000 2.827028 4.078514 4.593564 1.899440 2.933351 2.806810 9.071362 7.030354 2.931310 3.400018 0.000000 1.802779 4.631925 4.083585 2.926756 3.460327 4.143150 9.790360 7.833820 3.498135 4.132979 1.406308 0.000000 4.135539 2.770467 4.111723 2.789087 4.034040 2.920186 8.742183 6.441070 3.887929 3.931839 1.404192 2.454985 0.000000 6.754413 7.423374 8.621848 5.120289 6.385564 5.106967 4.223569 3.722911 3.691061 2.431511 5.617796 6.305130 5.803283 0.000000 4.632464 1.801734 2.808239 4.124592 5.240048 4.310380 9.182019 6.747585 5.045273 5.004154 2.424698 2.830353 1.407216 6.649320 0.000000 2.760759 4.123400 2.762880 4.220577 4.815018 5.218045 10.183333 8.085653 4.752643 5.163997 2.426708 1.410054 2.828909 7.091045 2.453197 0.000000 4.081975 2.811243 1.802401 4.686868 5.553553 5.279207 9.894000 7.578666 5.396208 5.529766 2.791529 2.438977 2.438745 7.241949 1.413624 1.409759 0.000000 7.051924 6.465162 7.951997 5.297439 6.767058 5.037936 3.667867 2.422186 4.267514 2.901602 5.461316 6.245920 5.304892 1.425606 5.981318 6.828607 6.705497 0.000000 7.887091 8.786567 9.920298 6.389360 7.530294 6.382000 3.766859 4.218725 4.820030 3.700518 6.989825 7.606858 7.222874 1.421418 8.049255 8.395081 8.594484 2.460844 0.000000 9.307464 8.534324 10.019385 7.667423 9.066170 7.328800 1.405579 2.443477 6.456105 5.124342 7.904355 8.617252 7.713300 2.825492 8.276194 9.123175 8.961174 2.452017 2.432495 0.000000 8.367036 7.109864 8.724067 6.645449 8.140660 6.247571 2.364459 1.395421 5.663924 4.297933 6.716256 7.487898 6.395135 2.443177 6.911795 7.932147 7.663636 1.398055 2.823417 1.431348 0.000000 5.566468 7.270351 8.239659 3.978503 5.076369 4.271466 5.685718 4.941885 2.338352 1.322024 4.710690 5.345800 5.198469 1.462328 6.203097 6.327267 6.701383 2.519830 2.483196 4.287306 3.791170 0.000000 9.098957 9.283423 10.562294 7.561816 8.802392 7.390266 2.513415 3.732215 6.109327 4.891885 8.025185 8.672130 8.072907 2.463385 8.777041 9.330273 9.375645 2.848141 1.412522 1.408107 2.465419 3.787163 0.000000 11.689093 10.674115 12.165178 10.110827 11.483097 9.711355 1.465709 4.133635 8.851446 7.545556 10.354659 11.034594 10.112934 5.166785 10.589183 11.471086 11.257178 4.906690 4.346634 2.460987 3.721691 6.599296 2.936685 0.000000 4.988774 2.923832 4.998020 2.829756 4.199577 2.331805 8.374537 6.048771 4.035905 3.902771 2.161799 3.436200 1.095758 5.600976 2.190406 3.924297 3.444019 5.019789 7.011249 7.383556 6.052356 5.104803 7.798753 9.754391 0.000000 3.966333 7.457653 8.075027 2.447717 2.810118 3.429829 8.272152 7.226285 1.049122 2.087693 3.780149 4.281662 4.804052 4.065616 6.013263 5.606439 6.344591 4.882939 4.984499 6.882012 6.251797 2.617092 6.349482 9.195343 4.882697 0.000000 2.878829 4.984908 2.880068 5.100892 5.496113 6.226882 10.884894 8.879540 5.459250 5.942158 3.421570 2.175576 3.921825 7.809879 3.441738 1.092939 2.173702 7.618937 9.047071 9.831835 8.699735 7.026741 9.989500 12.130782 5.017231 6.245404 0.000000 6.430882 5.392086 7.000073 4.604172 6.159791 4.297604 4.527350 2.660584 3.897143 2.603116 4.568089 5.425339 4.270957 2.188989 4.924686 5.952316 5.726919 1.092896 3.452805 3.444552 2.162982 2.755229 3.941036 5.857474 3.979487 4.672477 6.807646 0.000000 7.961263 9.579835 10.548500 6.614723 7.563449 6.754591 4.674388 5.314768 4.902965 4.011621 7.384567 7.922790 7.795412 2.183903 8.695629 8.809958 9.162308 3.453952 1.096045 3.424702 3.919451 2.692232 2.172584 5.018811 7.632201 4.853778 9.404196 4.359465 0.000000 5.757645 8.265607 9.045335 4.424211 5.221694 4.888359 6.274016 5.887945 2.610450 2.122110 5.362200 5.869072 6.040630 2.198510 7.086830 6.941815 7.482466 3.491909 2.662978 4.872844 4.640943 1.107940 4.073580 6.998901 5.996660 2.468652 7.552387 3.848937 2.398290 0.000000 9.986997 10.370673 11.594237 8.522658 9.690534 8.374330 2.813889 4.622416 6.995203 5.845562 9.053365 9.663236 9.148175 3.452037 9.858285 10.337223 10.425374 3.942089 2.175748 2.182101 3.462469 4.657884 1.093960 2.651879 8.877124 7.134572 10.958742 5.034984 2.497646 4.749412 0.000000 9.897519 7.432305 9.266661 8.182421 9.751167 7.603263 2.113726 0.994137 7.440292 6.087202 8.022255 8.805333 7.420179 4.399246 7.680195 9.023373 8.492862 3.235734 4.625714 2.441047 1.956127 5.722386 3.843868 3.508192 7.015856 8.102971 9.789527 3.622549 5.703068 6.596558 4.558312 0.000000 11.580033 11.020027 12.230121 10.292809 11.612640 10.063735 2.126759 4.659134 8.879678 7.622352 10.492684 11.049435 10.360005 5.228894 10.808585 11.469552 11.352053 5.145539 4.278159 2.777578 4.093309 6.607171 2.922064 1.106282 10.107107 9.201421 12.048042 6.137296 4.820837 6.905656 2.446426 4.128781 0.000000 11.928920 11.132860 12.755974 10.143248 11.452903 9.676654 2.127039 4.659597 8.887015 7.618068 10.584339 11.338625 10.394114 5.226397 10.996681 11.892178 11.728035 5.144298 4.277141 2.776348 4.092564 6.599095 2.921076 1.106336 9.964049 9.122713 12.592885 6.135883 4.820318 6.899363 2.446347 4.127535 1.812064 0.000000 12.561452 11.093841 12.658082 10.965173 12.385183 10.493185 2.052406 4.514415 9.791531 8.461343 11.120888 11.813709 10.774823 6.133543 11.164287 12.168177 11.856130 5.710744 5.406883 3.337188 4.415403 7.584914 4.005808 1.099351 10.392324 10.183595 12.831352 6.578293 6.112357 8.042940 3.746905 3.705805 1.805713 1.805622 0.000000 C14H11Cl3N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.58479999999986 AuxInfo=1/0/N:24,19,23,18,16,13,22,14,17,15,12,21,20,11,3,2,1,10,9,8,5,6,7,4/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,21.1,22.1/rA:35ClClClSO1O1OONN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;;;s4;s9;s4;s1s11;s11;;s2s13;s12;s3s15s16;s14;s14;s7;s8s18s20;s10s14;s19s20;s7;s13;s9;s16;s18;s19;s22;s23;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2152306 0.0843130 0.0692615 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= 16653 NPrTT= 82343 LenC2= 12430 LenP2D= 36663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.70D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 266 266 266 266 266 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2726.29081349220 -2725.65121275146 0.639600740733 -2726.00252935201 -0.351316600549 -2725.42883310363 0.573696248382 -2726.71365750187 -1.284824398243 -2726.77140117159 -0.057743669717 -2726.96020442795 -0.188803256356 -2726.95518760609 0.005016821856 -2726.95925896016 -0.004071354069 -2726.97130038561 -0.012041425454 -2726.97138581926 -0.000085433650 -2726.97142969385 -0.000043874588 -2726.97171990386 -0.000290210008 -2726.97172227353 -0.000002369668 -2726.97171945272 0.000002820811 -2726.97172319051 -0.000003737791 -2726.97172442677 -0.000001236257 -2726.97172445690 -0.000000030131 -2726.97172445730 -0.000000000399 -2726.97172445749 -0.000000000195 -2726.97172445765 -0.000000000155 -2726.97172445762 0.000000000028 -2726.97172446 22 2.717726131829e+03 -1.149205034856e+04 3.521623205473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281932 IEndB= 281932 NGot= 939524096 MDV= 939345535 LenX= 939345535 LenY= 939258658 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523448 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= 630000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 1.56D+03 2.89D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 4.36D+02 3.07D+00. 105 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 2.02D+00 1.27D-01. 105 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 3.21D-03 5.38D-03. 96 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 1.37D-06 1.25D-04. 33 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 1.53D-10 1.53D-06. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 2.75D-14 3.43D-08. 1 vectors produced by pass 7 Test12= 1.98D-14 1.00D-09 XBig12= 7.11D-17 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 553 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.778 28.934 293.802 -8.404 18.216 170.581 741.116 126.730 639.156 -28.611 73.511 386.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3835.200S 2018-02-26T18:46:31.000+01:00 -100.73393 -100.73086 -100.72941 -88.30749 -18.82456 -18.79525 -18.78213 -18.78201 -14.07799 -14.05547 -10.01205 -10.01065 -10.00606 -9.98731 -9.98469 -9.97855 -9.97499 -9.96265 -9.96213 -9.95980 -9.93201 -9.92767 -9.92329 -9.91281 -9.21280 -9.20970 -9.20825 -7.89888 -7.03907 -7.03613 -7.03460 -7.02477 -7.02396 -7.02151 -7.02084 -7.02014 -7.01942 -5.91880 -5.91710 -5.91586 -1.00302 -0.98997 -0.97088 -0.94445 -0.89532 -0.86843 -0.82921 -0.80544 -0.79944 -0.77984 -0.76404 -0.72805 -0.70667 -0.69520 -0.69261 -0.66402 -0.64139 -0.60150 -0.59219 -0.57113 -0.56068 -0.55585 -0.51686 -0.50023 -0.49525 -0.48776 -0.47518 -0.46676 -0.45160 -0.44382 -0.43790 -0.43784 -0.42410 -0.41786 -0.41292 -0.41013 -0.40422 -0.39277 -0.38792 -0.38121 -0.37381 -0.36924 -0.36417 -0.35109 -0.34831 -0.32441 -0.31437 -0.31025 -0.30888 -0.30725 -0.30462 -0.29619 -0.29448 -0.28514 -0.28289 -0.26458 -0.26388 -0.25776 -0.25135 -0.24546 -0.24328 -0.24200 -0.21366 -0.19262 -0.12610 -0.09997 -0.08544 -0.08366 -0.06730 -0.04944 -0.04264 -0.03398 -0.01876 -0.00320 0.00303 0.00503 0.01826 0.05435 0.05829 0.07039 0.07577 0.08257 0.09453 0.10135 0.12024 0.12606 0.13354 0.13801 0.14547 0.14840 0.15295 0.15944 0.17778 0.18054 0.18712 0.19289 0.21013 0.21262 0.22760 0.23194 0.24516 0.25163 0.25344 0.25554 0.26914 0.28462 0.29039 0.29266 0.30150 0.30961 0.31330 0.32049 0.32386 0.32669 0.33483 0.33853 0.34460 0.35029 0.35476 0.35573 0.35884 0.36445 0.37080 0.37484 0.37767 0.38575 0.38760 0.38978 0.40332 0.40464 0.41091 0.41807 0.42105 0.42335 0.42750 0.45067 0.46908 0.47939 0.48900 0.48988 0.49481 0.49985 0.51188 0.51550 0.52550 0.53880 0.56245 0.56757 0.58130 0.59162 0.59918 0.60890 0.61093 0.62473 0.63135 0.63653 0.64206 0.64993 0.66988 0.67395 0.67735 0.68251 0.69427 0.69701 0.70536 0.70839 0.71780 0.72823 0.73638 0.76016 0.77689 0.78406 0.79369 0.79524 0.80843 0.82105 0.84154 0.84536 0.86451 0.87233 0.88502 0.90711 0.91309 0.92642 0.93672 0.95374 0.97057 0.98347 0.98913 0.99514 1.00767 1.01837 1.02495 1.03541 1.05676 1.07836 1.08639 1.09793 1.12181 1.14028 1.14381 1.17930 1.19193 1.21554 1.24865 1.27154 1.33261 1.35283 1.41502 1.42533 1.48502 1.57089 1.72115 1.76395 5.05216 5.07728 5.11680 5.83148 5.83305 5.86168 5.86895 5.87019 5.88558 5.89403 5.90267 5.93643 7.37041 8.71136 8.83988 8.88972 22.20105 22.24464 22.46914 22.48879 22.50256 22.54226 22.55120 22.59087 22.61617 22.63950 22.64334 22.71032 22.74127 22.76754 31.36704 31.49995 41.41929 41.43302 41.51491 41.52993 191.61420 217.59972 217.74588 217.80588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl Cl S O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.033017 0.025706 0.024956 0.962015 -0.505461 -0.507665 -0.315773 -0.427417 -0.461366 0.008085 0.049466 -0.145561 -0.194431 0.507665 -0.079402 -0.171242 -0.081463 -0.465269 -0.429261 0.214036 0.176077 -0.361948 -0.314617 -0.523179 0.327612 0.293249 0.291525 0.290036 0.226739 0.219671 0.242992 0.381822 0.230233 0.230828 0.248325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl S O O O O N N C C C C C C C C C C C C C C 0.033017 0.025706 0.024956 0.962015 -0.505461 -0.507665 -0.315773 -0.045595 -0.168117 0.008085 0.049466 -0.145561 0.133181 0.507665 -0.079402 0.120283 -0.081463 -0.175233 -0.202522 0.214036 0.176077 -0.142276 -0.071625 0.186207 0.00000 2.91337210e+00 1.53796072e-01 -1.65700225e+00 3.95778282e+02 2.89339045e+01 2.93801842e+02 -8.40408456e+00 1.82160333e+01 1.70581413e+02 -0.0021 -0.0020 0.0011 0.2105 1.9065 4.0859 7.8687 16.7833 19.2841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7347 16.7126 19.2811 41.0072 45.5542 60.9403 86.9247 108.1203 116.0857 122.2191 139.0617 161.1979 176.1085 178.0472 182.0162 194.9586 201.8399 206.9023 222.7104 230.7141 242.9262 264.9062 294.9490 314.0810 315.6105 329.4269 367.2824 388.7002 397.9454 425.6116 451.3051 454.9064 465.7149 475.2052 488.8697 496.9293 515.0745 550.7717 573.8389 604.0308 609.6437 618.0147 659.9719 698.3359 724.5670 733.8352 744.0575 788.7601 792.3057 798.6306 817.2179 866.8344 896.2901 911.9021 918.7243 932.4159 949.2672 967.3272 991.5826 995.6440 1014.3597 1092.4394 1116.5087 1124.1848 1131.0062 1150.2801 1163.0215 1196.4791 1227.6197 1236.3153 1266.3590 1268.4403 1293.9908 1305.8076 1371.5600 1378.2274 1407.6847 1417.1060 1437.3857 1466.4590 1470.6982 1481.3688 1495.9462 1549.8863 1554.8148 1568.2143 1586.9446 1628.4821 2972.0794 2993.3342 3065.0583 3132.9718 3134.6202 3148.3837 3164.5691 3180.1418 3182.2573 3185.6935 3516.6766 11.1885 8.5962 6.6264 7.7285 9.0368 9.3406 5.4703 6.6681 7.9380 12.1920 11.4716 6.0802 11.8573 20.0675 3.2828 4.9405 3.1479 6.5492 5.5233 1.5670 8.3033 9.1190 5.4147 20.8796 10.8112 5.7075 12.1850 7.3445 4.9743 6.2469 3.0934 4.8660 6.1719 5.7573 6.3124 1.1038 6.3877 4.0686 9.3242 10.1388 6.2284 3.9976 7.5542 3.5324 3.7898 5.1007 2.7735 3.9398 1.6749 2.8356 11.0852 1.4871 1.4093 1.4318 1.3813 1.6278 12.1959 2.9818 7.8925 8.2699 4.0666 1.7645 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