Gaussian 09 GINC-KIMIK2070 CBGUSER 000259200 EM64L-G09RevD.01 21-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 281.60709999999983 0 1 AuxInfo=1/0/N:13,12,15,16,17,19,20,11,8,9,10,14,18,7,1,6,4,5,2,3/E:(4,5)(6,7)(9,10)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,17.1,18.1/rA:34ClOOO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s2;s3s8;s1s7;s7;s11;s12;;s13s14;s14;s14;s6;s16s18;s17s18;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3508.inp" -scrdir="/scratch/" chk=000259200.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 10 7 8 7 9 6 6 18 10 11 9 21 22 23 24 25 26 12 27 13 28 15 29 15 16 17 30 19 31 20 32 19 20 33 34 1.7756 1.4463 1.4485 1.4393 1.4477 1.221 1.221 1.4761 1.5317 1.503 1.5337 1.1023 1.1026 1.1025 1.1025 1.1088 1.1071 1.3382 1.0907 1.4646 1.0982 1.3424 1.0946 1.4704 1.4074 1.4088 1.0948 1.393 1.0907 1.3919 1.0906 1.4039 1.405 1.0959 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 5 2 2 2 3 3 10 2 2 2 9 9 21 3 3 3 8 8 23 1 1 1 7 7 25 7 7 12 11 11 13 12 12 15 15 15 16 13 13 14 14 14 19 14 14 20 6 6 19 16 16 18 17 17 18 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 5 18 18 3 10 11 10 11 11 9 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 12 27 27 13 28 28 15 29 29 16 17 17 14 30 30 19 31 31 20 32 32 19 20 20 18 33 33 18 34 34 109.8864 109.5565 124.6373 117.6811 117.6815 106.2428 106.5755 109.2492 107.4118 112.1531 114.7328 105.5585 106.2954 105.2229 114.028 114.2842 110.5888 105.2404 104.5817 107.2206 114.634 113.7341 110.5751 108.8777 108.6734 109.2998 110.4704 111.0793 108.3992 122.2895 113.9017 123.8085 122.6503 120.5365 116.8131 122.3556 116.2748 121.3682 120.9949 119.2718 119.7305 123.4735 121.6151 114.9087 120.3384 119.8814 119.7769 120.339 119.8956 119.7641 119.4848 119.4478 121.0674 119.2648 121.0022 119.733 119.2574 121.0521 119.6905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 9 9 9 7 7 7 4 4 5 5 2 2 2 3 3 3 11 11 11 2 2 3 3 10 10 2 2 2 21 21 21 22 22 22 7 7 27 27 11 11 28 28 12 12 29 29 16 16 17 17 15 15 17 17 15 15 16 16 14 14 31 31 14 14 32 32 6 6 20 20 6 6 19 19 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 7 7 8 8 8 7 7 7 9 9 9 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 3 10 11 9 21 22 2 10 11 8 23 24 19 20 19 20 1 25 26 1 25 26 1 25 26 12 27 12 27 12 27 3 23 24 3 23 24 3 23 24 13 28 13 28 15 29 15 29 14 30 14 30 13 30 13 30 19 31 19 31 20 32 20 32 18 33 18 33 18 34 18 34 16 33 16 33 17 34 17 34 -15.2262 -129.5509 105.9555 5.3358 -116.1142 126.5471 19.6253 133.3769 -99.6737 -16.1562 -137.3053 105.2557 -0.2166 179.8734 179.8399 -0.0702 -177.949 62.7876 -57.5411 68.5232 -50.7402 -171.0689 -56.8967 -176.1602 63.5111 -154.3837 25.8042 -36.8637 143.3242 86.0425 -93.7697 6.4741 120.8044 -110.5898 122.7709 -122.8987 5.707 -108.6539 5.6764 134.2822 -179.1683 0.7613 0.625 -179.4454 -179.9617 -0.3985 0.1062 179.6694 179.6969 0.3163 0.1557 -179.2249 43.5166 -137.065 -137.0873 42.3312 179.7386 0.4011 0.3452 -178.9924 -179.9835 0.4343 -0.5795 179.8382 0.0883 -179.8872 179.4266 -0.5489 0.3731 -179.6747 179.9559 -0.092 179.7935 -0.2307 -0.2979 179.6779 179.9756 0.0227 0.067 -179.8859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59114 LenC2= 9113 LenP2D= 28893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.26D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00336 0.00394 0.00684 0.00762 0.01081 0.01239 0.01630 0.01695 0.01778 0.01911 0.02035 0.02054 0.02068 0.02088 0.02100 0.02105 0.02130 0.02134 0.02380 0.02845 0.03028 0.04691 0.04887 0.05239 0.05462 0.05565 0.05607 0.06097 0.08403 0.09380 0.10032 0.10821 0.11018 0.11322 0.11883 0.14910 0.15284 0.15868 0.15999 0.16000 0.16001 0.16015 0.16018 0.16077 0.16149 0.16155 0.19917 0.21188 0.21872 0.21944 0.22040 0.22115 0.22467 0.22906 0.23346 0.24047 0.24468 0.25007 0.25009 0.26210 0.26947 0.27602 0.30685 0.32497 0.32795 0.32907 0.33379 0.33412 0.33446 0.33588 0.33930 0.34101 0.34148 0.34250 0.34313 0.34383 0.34757 0.34786 0.34820 0.35346 0.35776 0.36229 0.36799 0.38625 0.39331 0.41176 0.41799 0.44632 0.44841 0.45914 0.47325 0.57083 0.57979 0.75142 0.94936 RFO step: Lambda=-1.99493012D-07. 1 2 0.00092871 0.00000046 0.00000156 0.00000155 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.55130 2.85645 2.81002 2.76812 2.80407 2.44581 2.44543 2.78981 2.89962 2.85643 2.90836 2.08252 2.08959 2.07853 2.09130 2.07637 2.07664 2.58340 2.07494 2.74498 2.07678 2.60012 2.07747 2.76901 2.70230 2.69952 2.07849 2.64959 2.06813 2.65352 2.07138 2.67528 2.67010 2.06574 2.06545 1.86795 1.83947 2.16193 2.06032 2.06093 1.85197 1.83007 1.86952 1.90225 1.97472 2.02152 1.80785 1.87549 1.91043 1.98831 1.95045 1.92515 1.78677 1.86473 1.92601 1.99683 1.94951 1.93220 1.96039 1.85770 1.85435 1.91804 1.92591 1.94608 2.15771 2.00699 2.11849 2.16041 2.06156 2.06118 2.15032 2.03495 2.09791 2.15197 2.07209 2.05912 2.21479 2.05067 2.01772 2.11520 2.09498 2.07300 2.12230 2.07732 2.08356 2.07981 2.08158 2.12179 2.07749 2.12649 2.07921 2.07046 2.12917 2.08356 -0.07207 -2.08408 2.04205 -0.34180 -2.45160 1.74077 0.47723 2.43958 -1.56771 -0.68319 -2.78738 1.39410 0.00079 -3.14046 -3.14064 0.00128 -3.07978 1.13887 -1.01423 1.22666 -0.83787 -2.99097 -1.02352 -3.08805 1.04203 -2.34490 0.79601 -0.31029 2.83062 1.90403 -1.23825 0.62493 2.63502 -1.43575 2.65669 -1.61641 0.59601 -1.42996 0.58013 2.79255 3.13289 -0.01714 -0.00797 3.12518 3.13956 -0.00088 0.00641 -3.13403 3.14063 -0.00051 -0.00215 3.13989 0.01202 -3.13002 -3.12795 0.01320 -3.13748 0.00623 0.00250 -3.13697 3.13718 -0.00460 -0.00287 3.13854 -0.00012 -3.14138 3.13938 -0.00189 0.00083 -3.14085 -3.14057 0.00093 3.13990 -0.00201 -0.00204 3.13924 -3.14025 0.00143 0.00168 -3.13982 -0.00001 -0.00009 0.00007 0.00012 -0.00002 -0.00010 -0.00010 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00004 -0.00007 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00004 -0.00002 -0.00001 0.00004 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 -0.00005 0.00006 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00008 0.00005 -0.00003 -0.00008 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 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-0.00003 -0.00005 0.00005 0.00007 0.00002 0.00004 0.00002 0.00002 0.00003 0.00004 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00016 -0.00032 0.00016 0.00026 -0.00010 -0.00017 -0.00016 -0.00001 0.00005 -0.00002 0.00016 -0.00004 -0.00006 -0.00006 0.00001 0.00000 0.00001 -0.00008 0.00002 0.00007 -0.00001 -0.00004 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00037 0.00027 0.00008 -0.00005 -0.00003 -0.00002 0.00011 0.00000 -0.00004 -0.00018 0.00014 0.00004 0.00001 -0.00014 -0.00048 0.00020 0.00034 0.00041 -0.00014 -0.00002 0.00024 -0.00063 0.00016 0.00009 -0.00007 0.00000 0.00002 0.00004 -0.00009 -0.00002 -0.00003 0.00005 0.00005 0.00005 -0.00009 -0.00005 0.00000 0.00005 -0.00002 -0.00002 0.00004 -0.00006 0.00012 -0.00006 -0.00004 -0.00001 0.00005 -0.00004 0.00003 0.00001 0.00005 0.00003 -0.00008 0.00006 -0.00005 0.00000 0.00006 -0.00004 -0.00001 -0.00032 -0.00032 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0.00004 0.00008 0.00000 -0.00003 0.00005 0.00002 -0.00007 -0.00002 -0.00011 -0.00006 -0.00007 -0.00004 -0.00004 -0.00001 0.00011 0.00005 0.00007 0.00002 3.55109 2.85619 2.81015 2.76841 2.80399 2.44563 2.44525 2.78988 2.89972 2.85638 2.90845 2.08249 2.08954 2.07848 2.09130 2.07638 2.07664 2.58330 2.07497 2.74506 2.07677 2.60006 2.07748 2.76904 2.70226 2.69949 2.07847 2.64960 2.06813 2.65350 2.07137 2.67526 2.67012 2.06575 2.06546 1.86829 1.83988 2.16203 2.06027 2.06089 1.85195 1.83025 1.86944 1.90225 1.97448 2.02168 1.80780 1.87546 1.91028 1.98797 1.95055 1.92558 1.78709 1.86470 1.92586 1.99717 1.94882 1.93242 1.96055 1.85760 1.85439 1.91805 1.92589 1.94598 2.15770 2.00696 2.11853 2.16043 2.06164 2.06109 2.15031 2.03499 2.09788 2.15184 2.07214 2.05920 2.21458 2.05086 2.01774 2.11516 2.09492 2.07311 2.12223 2.07736 2.08359 2.07985 2.08158 2.12176 2.07751 2.12644 2.07924 2.07051 2.12912 2.08356 -0.07110 -2.08318 2.04270 -0.34188 -2.45125 1.74071 0.47579 2.43834 -1.56893 -0.68186 -2.78658 1.39473 0.00051 -3.14078 -3.14048 0.00141 -3.07929 1.13937 -1.01360 1.22709 -0.83743 -2.99041 -1.02291 -3.08743 1.04278 -2.34429 0.79656 -0.30987 2.83098 1.90437 -1.23797 0.62412 2.63452 -1.43625 2.65565 -1.61714 0.59528 -1.43060 0.57979 2.79221 3.13226 -0.01743 -0.00854 3.12496 3.13987 -0.00051 0.00638 -3.13401 3.14043 -0.00068 -0.00241 3.13966 0.01106 -3.13100 -3.12862 0.01251 -3.13720 0.00647 0.00249 -3.13702 3.13695 -0.00479 -0.00283 3.13861 -0.00011 -3.14141 3.13943 -0.00187 0.00076 -3.14087 -3.14068 0.00087 3.13982 -0.00205 -0.00208 3.13923 -3.14015 0.00148 0.00176 -3.13980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000023 0.003170 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.196614e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 10 7 8 7 9 6 6 18 10 11 9 21 22 23 24 25 26 12 27 13 28 15 29 15 16 17 30 19 31 20 32 19 20 33 34 1.8793 1.5116 1.487 1.4648 1.4838 1.2943 1.2941 1.4763 1.5344 1.5116 1.539 1.102 1.1058 1.0999 1.1067 1.0988 1.0989 1.3671 1.098 1.4526 1.099 1.3759 1.0994 1.4653 1.43 1.4285 1.0999 1.4021 1.0944 1.4042 1.0961 1.4157 1.413 1.0931 1.093 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 4 4 5 2 2 2 3 3 10 2 2 2 9 9 21 3 3 3 8 8 23 1 1 1 7 7 25 7 7 12 11 11 13 12 12 15 15 15 16 13 13 14 14 14 19 14 14 20 6 6 19 16 16 18 17 17 18 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 5 18 18 3 10 11 10 11 11 9 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 12 27 27 13 28 28 15 29 29 16 17 17 14 30 30 19 31 31 20 32 32 19 20 20 18 33 33 18 34 34 107.0257 105.3941 123.8694 118.0479 118.0828 106.11 104.8554 107.1153 108.9909 113.1429 115.8247 103.5823 107.4577 109.4598 113.922 111.7526 110.3031 102.3742 106.8414 110.3523 114.41 111.6989 110.7068 112.3222 106.4384 106.2462 109.8958 110.3467 111.5021 123.6274 114.9921 121.3804 123.7825 118.1187 118.0971 123.2045 116.5942 120.2013 123.2989 118.7219 117.9791 126.8983 117.4946 115.6071 121.1921 120.0335 118.7742 121.5986 119.0219 119.3794 119.1644 119.266 121.5696 119.0315 121.8386 119.1298 118.6288 121.9922 119.379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 9 9 9 7 7 7 4 4 5 5 2 2 2 3 3 3 11 11 11 2 2 3 3 10 10 2 2 2 21 21 21 22 22 22 7 7 27 27 11 11 28 28 12 12 29 29 16 16 17 17 15 15 17 17 15 15 16 16 14 14 31 31 14 14 32 32 6 6 20 20 6 6 19 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 7 7 8 8 8 7 7 7 9 9 9 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 3 10 11 9 21 22 2 10 11 8 23 24 19 20 19 20 1 25 26 1 25 26 1 25 26 12 27 12 27 12 27 3 23 24 3 23 24 3 23 24 13 28 13 28 15 29 15 29 14 30 14 30 13 30 13 30 19 31 19 31 20 32 20 32 18 33 18 33 18 34 18 34 16 33 16 33 17 34 17 -4.1293 -119.4092 117.0009 -19.5836 -140.4663 99.7389 27.3435 139.7776 -89.8232 -39.1437 -159.7051 79.876 0.0455 -179.9353 -179.9456 0.0735 -176.4585 65.2524 -58.1114 70.2826 -48.0065 -171.3702 -58.6434 -176.9325 59.7038 -134.3529 45.6079 -17.7781 162.1827 109.0926 -70.9466 35.8059 150.9754 -82.2622 152.2171 -92.6135 34.149 -81.9306 33.2388 160.0013 179.5015 -0.9822 -0.4569 179.0594 179.8837 -0.0505 0.3674 -179.5669 179.9449 -0.0293 -0.1232 179.9026 0.6886 -179.3368 -179.2183 0.7563 -179.7644 0.3571 0.1431 -179.7354 179.7474 -0.2633 -0.1644 179.8248 -0.0067 -179.9881 179.8733 -0.1081 0.0476 -179.9574 -179.9416 0.0534 179.9028 -0.1153 -0.1168 179.8651 -179.9232 0.0817 0.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.60709999999983 AuxInfo=1/0/N:13,12,15,16,17,19,20,11,8,9,10,14,18,7,1,6,4,5,2,3/E:(4,5)(6,7)(9,10)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,17.1,18.1/rA:34ClOOO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s2;s3s8;s1s7;s7;s11;s12;;s13s14;s14;s14;s6;s16s18;s17s18;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.967829 0.000000 3.074965 2.308216 0.000000 10.867832 11.662473 11.394386 0.000000 11.233315 12.020800 11.423037 2.162523 0.000000 10.444003 11.251306 10.794264 1.221007 1.221017 0.000000 2.694264 1.446273 1.439320 10.888457 11.180511 10.426238 0.000000 4.923648 1.448510 2.369716 12.318798 12.466321 11.804528 2.369621 0.000000 4.494388 2.375363 1.447697 12.064600 11.996963 11.429487 2.358484 1.533747 0.000000 1.775624 2.387866 2.395270 11.497549 11.932804 11.112634 1.531742 3.493226 3.522933 0.000000 3.108346 2.405005 2.441762 9.411633 9.757618 8.973527 1.503016 3.295206 3.261980 2.555727 0.000000 3.183460 3.631928 2.874841 8.561408 8.744927 8.023249 2.489706 4.291734 3.831073 3.342203 1.338176 0.000000 4.339226 4.826330 4.304092 7.105535 7.339686 6.582337 3.854954 5.484110 5.113763 4.653807 2.459783 1.464600 0.000000 6.340710 7.291923 6.579464 4.953192 4.952951 4.266386 6.304768 7.850171 7.340363 7.006304 4.937942 3.833742 2.478261 0.000000 4.998019 6.034223 5.148298 6.399851 6.392059 5.736678 4.949572 6.583151 5.988900 5.656054 3.681026 2.460013 1.342446 1.470420 0.000000 6.783200 7.716483 7.350026 4.129624 4.724029 3.762366 6.820451 8.451998 8.154499 7.391491 5.378250 4.484068 3.060674 1.407368 2.504829 0.000000 7.425319 8.313850 7.401389 4.723811 4.128319 3.761724 7.334670 8.693210 8.042533 8.132899 6.034130 4.868173 3.631569 1.408839 2.484508 2.435588 0.000000 9.006795 9.853043 9.330989 2.311812 2.311825 1.476149 8.985293 10.409280 9.998547 9.676253 7.549004 6.562751 5.132809 2.790240 4.260546 2.413234 2.413080 0.000000 8.151882 9.026967 8.712885 2.737999 3.575237 2.487985 8.185513 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22406 0.97373 1.01177 1.08429 0.91426 1.79708 1.80134 1.79034 0.22764 0.22748 0.22826 0.85289 0.90491 0.76669 0.82301 0.93226 0.68816 1.13233 0.85937 0.94137 0.91454 1.24032 1.05000 1.14598 0.37653 0.25586 0.36444 1.13234 0.85936 0.94368 0.90548 1.30707 1.00001 1.13098 0.43625 0.17597 0.36048 1.13259 0.85894 0.98155 0.90684 1.31764 1.02989 1.00339 0.40192 0.27089 0.28618 1.13259 0.85894 0.98150 0.90715 1.22767 1.02954 1.09372 0.34900 0.27076 0.33944 1.15949 0.83052 0.90127 0.55737 1.03193 0.97264 0.98010 0.19023 0.13191 0.20589 1.17458 0.81375 0.76492 0.44143 0.90086 0.85051 0.71126 0.08636 -0.03816 0.04115 1.17439 0.81418 0.75102 0.60168 0.95062 0.73137 0.92370 0.18591 0.07543 0.11758 1.17439 0.81418 0.75142 0.60068 0.93385 0.80388 0.86901 0.18239 0.09349 0.10219 1.17436 0.81401 0.73321 0.78744 0.90293 0.90357 0.83287 0.18626 0.16304 0.15285 1.17437 0.81398 0.75365 0.50453 0.90063 0.77915 0.93948 0.02133 0.25007 0.14209 1.17443 0.81398 0.76391 0.49391 0.91614 0.74526 0.94730 -0.01347 0.21599 0.07593 1.17442 0.81399 0.76232 0.49786 0.92235 0.75256 0.93695 0.03050 0.22203 0.08483 1.17438 0.81387 0.76291 0.41626 0.92437 0.86237 0.81467 -0.11997 -0.11407 0.03580 1.17435 0.81396 0.75381 0.53803 0.91553 0.77496 0.93664 0.04127 0.26134 0.12532 1.17436 0.81399 0.75236 0.55223 0.92677 0.88183 0.82052 0.10936 0.16049 0.18518 1.17435 0.81401 0.75162 0.55610 0.91767 0.87756 0.83461 0.05742 0.17195 0.22007 1.17436 0.81397 0.76756 0.35841 0.78563 0.92061 0.88403 -0.03515 -0.07221 0.06751 1.17437 0.81401 0.75446 0.55422 0.92789 0.87348 0.82257 0.09080 0.15746 0.19790 1.17437 0.81401 0.75435 0.55637 0.94081 0.87278 0.81061 0.12166 0.15232 0.16550 0.51644 0.25584 0.51668 0.25259 0.51533 0.24890 0.51702 0.25667 0.50374 0.21514 0.50594 0.22109 0.51372 0.22030 0.51020 0.22376 0.51663 0.23672 0.51466 0.24238 0.51608 0.22167 0.51643 0.22964 0.50673 0.21071 0.50689 0.21035 -6.8498 -2.3936 -0.6177 7.2822 -153.6612 -118.0229 -123.8665 11.9006 12.2355 -3.9160 -21.8110 13.8273 7.9837 11.9006 12.2355 -3.9160 -400.6959 -51.0403 -30.8187 15.3940 -71.0694 2.1689 59.1169 -23.2647 -20.0194 0.3381 -15610.8291 -1060.3147 -710.6915 550.4581 439.4226 215.8519 -109.8166 98.6457 -78.1977 -2333.9552 -2538.0211 -285.6894 26.7805 85.0469 68.9922 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 0 281.60709999999983 AuxInfo=1/0/N:13,12,15,16,17,19,20,11,8,9,10,14,18,7,1,6,4,5,2,3/E:(4,5)(6,7)(9,10)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,17.1,18.1/rA:34ClOOO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s2;s3s8;s1s7;s7;s11;s12;;s13s14;s14;s14;s6;s16s18;s17s18;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.144161 0.000000 3.277316 2.378939 0.000000 11.523257 11.763342 11.532270 0.000000 11.749287 12.278693 11.615663 2.283974 0.000000 10.992716 11.380141 10.909695 1.294265 1.294066 0.000000 2.841922 1.511570 1.464825 11.085732 11.442868 10.606840 0.000000 5.034187 1.487001 2.355678 12.465368 12.805879 11.993111 2.410866 0.000000 4.724502 2.377964 1.483848 11.822106 11.915958 11.214634 2.345527 1.539040 0.000000 1.879267 2.414241 2.441923 11.902641 12.307821 11.457683 1.534415 3.430677 3.589132 0.000000 3.295508 2.431970 2.484142 9.597082 10.043942 9.160314 1.511557 3.419696 3.159508 2.580687 0.000000 3.724859 3.611762 2.877544 8.696381 8.921860 8.129906 2.538193 4.272052 3.539141 3.585829 1.367076 0.000000 4.808019 4.799269 4.317813 7.248313 7.562725 6.716246 3.892554 5.511365 4.826643 4.851859 2.487420 1.452582 0.000000 6.938934 7.300518 6.615044 5.043833 5.047910 4.306071 6.398269 7.876957 7.019930 7.310086 5.028417 3.874058 2.541893 0.000000 5.661445 6.012287 5.163679 6.489142 6.472269 5.770444 5.026377 6.548916 5.635443 5.974263 3.745828 2.488410 1.375922 1.465298 0.000000 7.527980 7.654900 7.383225 4.177854 4.805245 3.775306 6.911851 8.386641 7.751408 7.771769 5.432322 4.529983 3.077967 1.429996 2.548084 0.000000 7.886995 8.473460 7.516058 4.799596 4.180999 3.772816 7.504213 8.915125 7.898755 8.415411 6.232512 4.970658 3.795338 1.428525 2.489901 2.449963 0.000000 9.578040 9.960927 9.436327 2.377284 2.377550 1.476304 9.154286 10.565666 9.766027 10.021063 7.723001 6.663916 5.261771 2.829772 4.294216 2.428300 2.422690 0.000000 8.850289 9.021490 8.776062 2.776362 3.654760 2.494123 8.310322 9.744381 9.109992 9.150125 6.825124 5.928773 4.477838 2.467306 3.826439 1.402102 2.827035 1.415695 0.000000 9.163147 9.733866 8.892182 3.652956 2.777716 2.493076 8.816044 10.209111 9.239714 9.709980 7.485862 6.278185 5.006018 2.472744 3.792527 2.835941 1.404182 1.412959 2.468828 0.000000 6.016647 2.099728 3.317648 12.470588 12.891281 12.053830 3.262867 1.102023 2.226786 4.374183 3.960409 4.774796 5.839155 8.098984 6.869356 8.509847 9.153315 10.668378 9.815863 10.385636 0.000000 5.227254 2.128251 2.806427 13.518098 13.832005 13.032481 2.994402 1.105765 2.202895 3.594973 4.258413 5.156262 6.470976 8.867520 7.501433 9.409999 9.882411 11.593644 10.781178 11.201847 1.811859 0.000000 5.287265 3.333605 2.087419 12.588312 12.525508 11.906767 3.270128 2.231052 1.099910 4.304071 4.173843 4.400669 5.681837 7.723604 6.333698 8.571294 8.466913 10.461597 9.910477 9.822645 2.840032 2.472552 0.000000 5.226872 2.832743 2.137466 10.952121 11.034678 10.341884 2.766338 2.202910 1.106670 4.219347 3.033661 3.137394 4.217360 6.244427 4.935042 6.968373 7.101503 8.915502 8.288011 8.404215 2.468600 3.107570 1.815301 0.000000 2.430554 2.685018 2.599880 12.945297 13.283638 12.466350 2.170074 3.347372 3.619982 1.098767 3.509222 4.467959 5.814939 8.265313 6.884604 8.795840 9.315332 11.017251 10.183649 10.641990 4.368295 3.168053 4.115674 4.474277 0.000000 2.427912 2.629522 3.395492 11.881277 12.481697 11.550264 2.175914 3.919218 4.368578 1.098909 2.851120 4.026085 5.101902 7.560976 6.332183 7.827489 8.766800 10.154097 9.168426 9.991329 4.706925 4.105852 5.184116 4.905205 1.816599 0.000000 3.852735 2.631302 3.444640 9.387163 10.081684 9.095729 2.211981 3.857694 3.954148 2.998455 1.098010 2.153552 2.759771 5.210830 4.130325 5.320528 6.537136 7.714660 6.661531 7.678647 4.213684 4.702178 5.026854 3.786325 3.979387 2.852316 0.000000 3.671167 3.952602 2.502700 9.197903 9.161121 8.499428 2.737511 4.317498 3.252021 3.747752 2.119627 1.098984 2.195776 4.195025 2.729731 5.120116 5.041199 7.023408 6.481869 6.422972 4.934089 5.104393 3.897110 2.923745 4.454772 4.437437 3.109814 0.000000 5.213563 4.911184 4.936823 6.918691 7.564593 6.577247 4.219040 5.800695 5.382389 5.097769 2.709215 2.179066 1.099351 2.817433 2.150244 2.803251 4.222693 5.194603 4.164235 5.237318 6.019078 6.782946 6.338205 4.781906 6.124850 5.115227 2.521097 3.142486 0.000000 5.604460 6.196216 4.935877 7.161746 6.816209 6.296205 5.102366 6.551232 5.431360 6.047739 4.054119 2.689884 2.121379 2.179442 1.099889 3.494684 2.640123 4.847291 4.646690 4.043212 6.954587 7.438676 5.967426 4.773834 6.850663 6.577842 4.676771 2.465313 3.105844 0.000000 7.112561 7.007834 7.037134 4.821344 5.766993 4.646353 6.377512 7.858299 7.404306 7.196187 4.867423 4.200160 2.799175 2.192988 2.796001 1.094406 3.448385 3.416179 2.154269 3.930284 7.951690 8.877814 8.313297 6.672290 8.246666 7.129580 4.568989 4.984693 2.158556 3.874339 0.000000 7.757821 8.503912 7.264587 5.770598 4.838348 4.654261 7.457140 8.815715 7.658253 8.369137 6.331871 4.991762 4.060090 2.182085 2.684404 3.443473 1.096125 3.417368 3.923153 2.164119 9.118684 9.730864 8.102389 6.899787 9.188651 8.848006 6.807680 4.820525 4.721104 2.362565 4.357172 0.000000 9.453194 9.486298 9.474103 2.426862 3.973191 2.688120 8.877735 10.288058 9.786483 9.674426 7.369514 6.620415 5.176019 3.467827 4.729560 2.185849 3.919741 2.169292 1.093143 3.447183 10.301614 11.330966 10.644415 8.972460 10.732795 9.578705 7.054257 7.284459 4.660699 5.630094 2.505756 5.015852 0.000000 9.958691 10.646594 9.657928 3.976788 2.433556 2.691859 9.691964 11.046411 9.993293 10.584827 8.416625 7.159649 5.961719 3.472462 4.678176 3.928566 2.189200 2.169413 3.449265 1.092991 11.235194 12.021405 10.496137 9.155988 11.482466 10.924106 8.677420 7.188293 6.276165 4.739327 5.022784 2.521159 4.332202 0.000000 0.7682023 0.0819847 0.0794974 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59114 LenC2= 9020 LenP2D= 28547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.83D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1355.83075023258 -1355.60215414335 0.228596089231 -1354.08259143327 1.519562710084 -1356.09693714262 -2.014345709348 -1356.20731446234 -0.110377319718 -1356.21217463680 -0.004860174461 -1356.21966825105 -0.007493614251 -1356.22116630512 -0.001498054075 -1356.22157022468 -0.000403919556 -1356.22164396825 -0.000073743569 -1356.22168540625 -0.000041438006 -1356.22169140339 -0.000005997141 -1356.22187106314 -0.000179659747 -1356.22187102589 0.000000037250 -1356.22187151687 -0.000000490981 -1356.22187150996 0.000000006907 -1356.22187166259 -0.000000152624 -1356.22187167805 -0.000000015466 -1356.22187167863 -0.000000000571 -1356.22187167870 -0.000000000077 -1356.22187167872 -0.000000000013 -1356.22187168 21 1.352063631134e+03 -6.237557232405e+03 2.003936472443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69492622e+00 -9.41699693e-01 -2.43028031e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015048841 0.020398715 0.033084117 -0.004149701 0.018026870 -0.014535639 0.000049136 0.007741833 0.023186819 0.031155606 0.069853794 -0.059302053 0.052545329 -0.069923827 0.041374535 -0.068362016 0.000248277 0.014820182 0.002300926 0.006345367 -0.003662486 -0.008229776 -0.005432839 -0.012880381 0.001264073 -0.012494077 0.009021123 -0.021742929 -0.000212938 -0.025067235 -0.017597133 0.001506461 -0.013075675 0.028283660 -0.004744987 0.010987132 -0.029320357 0.005212403 -0.008053922 -0.012906754 -0.000734055 0.004912293 0.023057028 -0.003291305 0.012747987 -0.001986459 0.003701778 -0.006092687 0.000505795 -0.001794521 0.005536432 -0.009609798 -0.000377999 0.002116855 0.009138206 0.008103974 -0.009122184 0.012468301 -0.008657750 0.003801931 -0.002605480 -0.007103697 0.001420339 -0.001201893 -0.006789091 0.000706897 -0.001018134 -0.005412738 -0.003960936 -0.002406094 -0.005898856 -0.003843744 0.005582039 -0.002907260 -0.001580386 0.002337512 -0.003635571 0.002175486 0.003890090 0.001947980 -0.003548560 -0.001750343 -0.000477702 -0.001584715 0.002987166 -0.000072431 -0.002542614 -0.005089517 -0.003302131 0.001299338 -0.001784890 0.002020574 -0.000044450 -0.001645343 -0.001907909 0.001736483 0.000680589 -0.001351757 0.001283120 0.000112318 0.001415415 -0.001313403 0.069923827 0.017850051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1356.25585599137 -1356.25598229879 -0.000126307416 -1356.25598191923 0.000000379562 -1356.25598350696 -0.000001587727 -1356.25617904248 -0.000195535526 -1356.25616264183 0.000016400651 -1356.25617893286 -0.000016291032 -1356.25617980223 -0.000000869368 -1356.25617995044 -0.000000148210 -1356.25617995260 -0.000000002161 -1356.25617995280 -0.000000000202 -1356.25617995283 -0.000000000025 -1356.25617995284 -0.000000000008 -1356.25617995 13 1.350785002590e+03 -6.170921108046e+03 1.971357311420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692511 -18.799259 -18.794699 -18.794665 -18.794648 -14.205735 -10.034672 -9.975898 -9.974558 -9.972912 -9.966171 -9.952275 -9.940400 -9.940309 -9.936943 -9.936475 -9.936176 -9.933834 -9.931285 -9.929874 -9.171103 -6.997190 -6.983156 -6.982789 -1.102818 -1.009571 -0.947397 -0.920432 -0.821156 -0.787215 -0.770064 -0.747866 -0.726461 -0.710094 -0.693474 -0.652118 -0.638604 -0.596498 -0.587405 -0.583202 -0.548360 -0.526686 -0.518186 -0.495359 -0.478696 -0.470186 -0.463525 -0.460312 -0.455507 -0.439339 -0.432491 -0.424418 -0.419215 -0.411386 -0.405294 -0.393306 -0.388459 -0.383555 -0.374681 -0.363887 -0.359164 -0.353917 -0.341724 -0.326793 -0.321209 -0.316601 -0.302873 -0.275215 -0.265666 -0.264229 -0.256901 -0.255558 -0.252370 -0.246371 -0.236093 -0.233369 -0.212968 -0.139428 -0.096789 -0.066994 -0.040197 -0.030173 0.010407 0.016789 0.048053 0.055490 0.074354 0.080612 0.083461 0.086818 0.094408 0.098357 0.102852 0.114238 0.115987 0.123621 0.136582 0.138192 0.140451 0.146168 0.150135 0.153771 0.167085 0.174288 0.175852 0.182187 0.187296 0.200176 0.214124 0.220039 0.231006 0.240479 0.243361 0.245851 0.262504 0.264632 0.268776 0.276039 0.284465 0.292346 0.293356 0.296112 0.302841 0.306529 0.308685 0.319030 0.325171 0.327864 0.332132 0.336904 0.350191 0.353857 0.365016 0.366014 0.370987 0.373609 0.378550 0.384698 0.400055 0.408241 0.410091 0.415892 0.432639 0.448575 0.460280 0.466460 0.471805 0.480284 0.486340 0.490306 0.506559 0.529744 0.540111 0.540886 0.553076 0.565050 0.572556 0.589190 0.612757 0.627686 0.638646 0.638882 0.678104 0.686784 0.702154 0.702794 0.710630 0.736896 0.739075 0.761444 0.778382 0.799600 0.829267 0.835341 0.839423 0.848947 0.859237 0.872054 0.883853 0.890437 0.899700 0.916220 0.934795 0.939922 0.959578 0.991443 1.008401 1.023340 1.027915 1.039476 1.051948 1.063062 1.077850 1.095894 1.109276 1.123233 1.145707 1.175677 1.182589 1.200414 1.287378 1.301331 1.314554 1.334619 1.365724 1.393508 1.426456 1.470346 1.543570 1.659546 1.743026 1.779268 5.901919 5.916530 5.923333 8.666804 22.253180 22.405678 22.446324 22.480068 22.510726 22.544994 22.556301 22.566662 22.587770 22.613723 22.700320 22.721481 22.738137 22.760141 31.347982 41.453331 41.503695 41.544196 41.557445 217.541982 137.017138 29.116955 29.116717 29.117198 29.117493 22.046900 15.960391 15.954549 15.958111 15.958598 15.956174 15.955018 15.953794 15.954177 15.954238 15.954445 15.954518 15.954327 15.954379 15.954461 21.398425 20.479410 20.497627 20.498168 2.491097 2.246436 2.816321 2.773126 1.561545 2.026641 1.717681 1.903873 1.920518 1.631176 1.738802 1.964105 1.987493 1.662444 1.689551 1.561803 1.792773 1.446936 1.335378 2.029504 1.273248 1.583903 1.696755 1.455759 1.520578 1.579306 1.695757 1.443350 1.595915 1.475054 1.207999 1.465291 1.556585 1.358766 1.501097 1.009954 1.828020 1.506159 1.438489 1.438828 1.646385 1.189097 2.400741 1.250301 2.003784 2.343100 1.608126 2.316400 2.382570 2.254429 2.263026 2.583985 1.439335 2.206550 1.806692 1.402315 2.359717 1.952537 1.513143 2.011226 2.159454 2.251986 1.249686 1.356371 1.473348 1.499978 1.619215 2.059508 1.609907 1.845343 1.396184 1.399685 1.485057 1.409700 1.345405 1.660973 1.813596 1.626186 1.740056 1.711650 1.968158 1.801130 1.660657 1.567666 1.834288 1.816636 1.357194 1.290585 1.373782 1.475224 1.482243 1.402438 1.551240 1.439484 1.433995 1.662584 1.680139 1.611866 1.683559 1.753144 1.856966 1.483554 1.473975 1.503031 1.857354 1.859039 2.040871 2.113717 1.796758 2.315667 2.056985 1.665873 1.747233 1.716079 1.981582 1.750703 1.953795 2.251317 1.880696 1.695665 2.245745 2.023465 1.642624 1.836460 2.026173 2.198568 1.947477 2.397746 2.046219 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22403 0.97404 1.01215 1.08469 0.92310 1.79921 1.79994 1.78813 0.22796 0.22789 0.22887 0.87421 0.88361 0.73310 0.90218 0.92773 0.68681 1.13249 0.85923 0.95273 0.92638 1.23243 1.04849 1.09779 0.39021 0.29140 0.34827 1.13245 0.85926 0.95101 0.92755 1.34138 0.94527 1.10995 0.47648 0.16593 0.35014 1.13276 0.85883 0.99070 0.93092 1.32090 1.01136 0.95362 0.42849 0.32757 0.26075 1.13276 0.85883 0.99065 0.93130 1.20007 1.03396 1.05179 0.36328 0.33959 0.31333 1.15966 0.83047 0.89426 0.64548 1.00352 0.95625 0.94909 0.17312 0.23053 0.13227 1.17465 0.81370 0.76247 0.48309 0.89993 0.82587 0.70480 0.08339 -0.06012 0.03483 1.17443 0.81420 0.75033 0.60520 0.92464 0.72285 0.93762 0.14154 0.07920 0.15389 1.17442 0.81415 0.75049 0.61513 0.94841 0.80471 0.83561 0.17017 0.10584 0.11315 1.17446 0.81399 0.73540 0.80408 0.90758 0.89781 0.78802 0.20272 0.16753 0.13805 1.17442 0.81400 0.75652 0.51135 0.89463 0.81245 0.88212 0.00744 0.21059 0.16870 1.17443 0.81401 0.76054 0.50881 0.91224 0.80603 0.88526 -0.00546 0.19605 0.12574 1.17442 0.81397 0.75912 0.52412 0.92074 0.79944 0.87874 0.01734 0.17458 0.12069 1.17441 0.81391 0.76275 0.42471 0.92060 0.80047 0.86567 -0.12393 0.02120 -0.19398 1.17439 0.81396 0.75455 0.55203 0.91124 0.81244 0.88413 0.02041 0.22899 0.19060 1.17436 0.81401 0.74993 0.57413 0.92685 0.81440 0.87495 0.10419 0.19547 0.13970 1.17438 0.81402 0.75195 0.56942 0.91950 0.81167 0.88015 0.07598 0.21081 0.17338 1.17439 0.81399 0.76810 0.36629 0.77669 0.87896 0.91782 -0.07311 0.08482 -0.07957 1.17438 0.81400 0.75423 0.56757 0.92469 0.80409 0.88518 0.09029 0.19071 0.16617 1.17438 0.81401 0.75371 0.57680 0.94483 0.79983 0.86996 0.12045 0.18210 0.13755 0.51267 0.25419 0.51469 0.26440 0.51316 0.24558 0.51342 0.25989 0.50700 0.20974 0.50794 0.21890 0.51150 0.23802 0.50965 0.22595 0.51629 0.26139 0.51494 0.24986 0.51629 0.24968 0.51428 0.24395 0.50667 0.20782 0.50670 0.20655 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 Cl O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.041496 -0.279426 -0.259431 -0.215895 -0.215560 0.025352 0.277382 -0.303906 -0.332073 -0.629658 -0.232223 -0.177652 -0.183153 0.534180 -0.342738 -0.367992 -0.381259 0.371613 -0.371314 -0.373626 0.233141 0.220905 0.241254 0.226692 0.283265 0.273158 0.250484 0.264395 0.222315 0.235198 0.234029 0.241772 0.285511 0.286756 0.00000 -2.96438973e+00 -1.13805879e+00 -5.17115757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5347 -2.8927 -1.3144 8.1772 -162.1963 -118.5602 -125.3376 12.3518 13.7848 -5.8631 -26.8316 16.8045 10.0271 12.3518 13.7848 -5.8631 -439.3843 -60.9720 -45.5383 16.5248 -87.0372 -28.3916 71.5650 -27.7352 -28.0410 2.2231 -16817.7369 -1048.4570 -855.0904 657.2408 473.8298 387.1858 -135.3141 152.5696 -120.1736 -2412.7483 -2722.2504 -305.1978 12.2395 109.1270 132.4963 0 -1356.25618 5.624E-9 4.308E-5 -19.9486378,12.493769,7.4548688,9.1832758,10.2486668,-4.3590584 C01 [X(C14H14Cl1N1O4)] -2.9643897 -1.1380588 -0.5171158 @ -0.000015298 -0.000000284 -0.000013606 0.000090216 0.000034641 0.000101822 0.000041499 -0.000131473 0.000019208 -0.000042569 -0.000068921 0.000070117 -0.000068384 0.000032796 -0.000073479 0.000096711 0.000056049 0.000024871 -0.000039131 0.000131676 -0.000161001 -0.000081527 -0.000071635 -0.000094622 -0.000059188 -0.000026952 0.000103311 0.000015801 -0.000006084 0.000014264 0.000030694 -0.000048379 0.000028047 -0.000071087 0.000024442 -0.000008468 0.000064755 -0.000015144 -0.000014662 0.000024783 0.000024831 0.000001109 -0.000044889 -0.000006604 -0.000007082 -0.000018326 -0.000002202 -0.000011375 0.000000944 -0.000008586 0.000014302 0.000051560 -0.000002467 -0.000024450 -0.000013444 -0.000014766 0.000023621 -0.000035258 0.000006750 -0.000004437 0.000050562 -0.000010997 0.000020846 0.000024173 0.000012692 0.000008364 0.000011462 0.000013200 0.000010903 -0.000014636 0.000023283 -0.000050942 -0.000001247 0.000008379 0.000006624 -0.000012981 0.000002561 0.000000503 -0.000002502 0.000014307 0.000000505 0.000010149 0.000006366 0.000002790 0.000007188 0.000009725 -0.000001306 0.000013390 -0.000000140 0.000003631 -0.000014831 0.000001499 0.000005044 0.000002099 0.000004367 -0.000000189 -0.000001546 0.000003707 -0.000002288 0.000000859 0.000003363 0.000008024 281.60709999999983 AuxInfo=1/0/N:13,12,15,16,17,19,20,11,8,9,10,14,18,7,1,6,4,5,2,3/E:(4,5)(6,7)(9,10)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,17.1,18.1/rA:34ClOOO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s2;s3s8;s1s7;s7;s11;s12;;s13s14;s14;s14;s6;s16s18;s17s18;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000259200 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.60709999999983 0 1 AuxInfo=1/0/N:13,12,15,16,17,19,20,11,8,9,10,14,18,7,1,6,4,5,2,3/E:(4,5)(6,7)(9,10)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,17.1,18.1/rA:34ClOOO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s2;s3s8;s1s7;s7;s11;s12;;s13s14;s14;s14;s6;s16s18;s17s18;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4588.inp" -scrdir="/scratch/" chk=000259200-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000062 0.101868 0.029437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.391601e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.5226575418 236 548 236 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.60709999999983 AuxInfo=1/0/N:13,12,15,16,17,19,20,11,8,9,10,14,18,7,1,6,4,5,2,3/E:(4,5)(6,7)(9,10)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,17.1,18.1/rA:34ClOOO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s2;s3s8;s1s7;s7;s11;s12;;s13s14;s14;s14;s6;s16s18;s17s18;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.144161 0.000000 3.277316 2.378939 0.000000 11.523257 11.763341 11.532270 0.000000 11.749286 12.278693 11.615662 2.283974 0.000000 10.992716 11.380141 10.909695 1.294265 1.294066 0.000000 2.841922 1.511570 1.464825 11.085732 11.442867 10.606840 0.000000 5.034187 1.487001 2.355678 12.465368 12.805879 11.993111 2.410866 0.000000 4.724502 2.377964 1.483848 11.822106 11.915958 11.214635 2.345527 1.539040 0.000000 1.879267 2.414242 2.441923 11.902641 12.307821 11.457683 1.534415 3.430677 3.589132 0.000000 3.295508 2.431970 2.484142 9.597081 10.043942 9.160314 1.511557 3.419697 3.159508 2.580687 0.000000 3.724857 3.611761 2.877543 8.696381 8.921860 8.129906 2.538192 4.272052 3.539141 3.585829 1.367076 0.000000 4.808018 4.799269 4.317813 7.248313 7.562725 6.716246 3.892553 5.511365 4.826643 4.851859 2.487420 1.452583 0.000000 6.938933 7.300518 6.615043 5.043834 5.047910 4.306071 6.398269 7.876958 7.019930 7.310085 5.028416 3.874058 2.541893 0.000000 5.661444 6.012287 5.163679 6.489142 6.472268 5.770444 5.026377 6.548916 5.635444 5.974264 3.745828 2.488410 1.375922 1.465297 0.000000 7.527979 7.654900 7.383225 4.177855 4.805246 3.775307 6.911850 8.386641 7.751408 7.771768 5.432321 4.529983 3.077967 1.429997 2.548083 0.000000 7.886994 8.473460 7.516058 4.799596 4.180999 3.772816 7.504213 8.915126 7.898755 8.415411 6.232512 4.970658 3.795338 1.428525 2.489901 2.449963 0.000000 9.578039 9.960926 9.436327 2.377284 2.377550 1.476304 9.154286 10.565666 9.766027 10.021062 7.723001 6.663916 5.261771 2.829772 4.294216 2.428300 2.422689 0.000000 8.850288 9.021489 8.776061 2.776363 3.654760 2.494123 8.310321 9.744380 9.109992 9.150124 6.825124 5.928773 4.477837 2.467306 3.826438 1.402102 2.827035 1.415696 0.000000 9.163146 9.733866 8.892182 3.652957 2.777716 2.493076 8.816044 10.209112 9.239714 9.709980 7.485862 6.278186 5.006018 2.472745 3.792527 2.835941 1.404182 1.412958 2.468828 0.000000 6.016647 2.099728 3.317648 12.470588 12.891281 12.053831 3.262868 1.102023 2.226785 4.374184 3.960410 4.774796 5.839156 8.098985 6.869356 8.509847 9.153315 10.668378 9.815863 10.385636 0.000000 5.227253 2.128251 2.806427 13.518097 13.832005 13.032481 2.994402 1.105765 2.202894 3.594973 4.258413 5.156262 6.470976 8.867520 7.501433 9.409998 9.882410 11.593643 10.781177 11.201847 1.811858 0.000000 5.287264 3.333605 2.087419 12.588312 12.525507 11.906767 3.270128 2.231052 1.099910 4.304071 4.173842 4.400668 5.681836 7.723603 6.333697 8.571294 8.466913 10.461596 9.910476 9.822645 2.840032 2.472552 0.000000 5.226871 2.832743 2.137466 10.952121 11.034678 10.341885 2.766338 2.202910 1.106670 4.219347 3.033662 3.137394 4.217359 6.244427 4.935043 6.968373 7.101503 8.915502 8.288010 8.404215 2.468600 3.107569 1.815300 0.000000 2.430553 2.685019 2.599880 12.945297 13.283638 12.466350 2.170075 3.347373 3.619982 1.098767 3.509222 4.467959 5.814939 8.265313 6.884605 8.795840 9.315331 11.017250 10.183648 10.641990 4.368296 3.168054 4.115674 4.474277 0.000000 2.427912 2.629522 3.395492 11.881278 12.481697 11.550264 2.175914 3.919218 4.368578 1.098909 2.851120 4.026085 5.101903 7.560976 6.332183 7.827489 8.766801 10.154097 9.168425 9.991330 4.706926 4.105852 5.184116 4.905205 1.816599 0.000000 3.852735 2.631302 3.444640 9.387163 10.081683 9.095729 2.211981 3.857694 3.954149 2.998455 1.098011 2.153552 2.759771 5.210829 4.130325 5.320528 6.537136 7.714659 6.661530 7.678647 4.213685 4.702178 5.026854 3.786325 3.979387 2.852316 0.000000 3.671166 3.952602 2.502700 9.197903 9.161121 8.499429 2.737511 4.317498 3.252021 3.747751 2.119627 1.098984 2.195776 4.195025 2.729731 5.120115 5.041199 7.023408 6.481868 6.422972 4.934089 5.104392 3.897110 2.923745 4.454771 4.437437 3.109814 0.000000 5.213562 4.911184 4.936822 6.918691 7.564593 6.577247 4.219039 5.800695 5.382389 5.097769 2.709214 2.179066 1.099351 2.817433 2.150244 2.803251 4.222693 5.194603 4.164235 5.237318 6.019079 6.782946 6.338204 4.781906 6.124850 5.115227 2.521097 3.142486 0.000000 5.604460 6.196216 4.935877 7.161746 6.816208 6.296205 5.102366 6.551233 5.431361 6.047739 4.054119 2.689884 2.121379 2.179442 1.099889 3.494684 2.640123 4.847290 4.646689 4.043212 6.954588 7.438677 5.967426 4.773835 6.850663 6.577842 4.676772 2.465313 3.105844 0.000000 7.112561 7.007834 7.037134 4.821344 5.766993 4.646353 6.377511 7.858299 7.404306 7.196186 4.867423 4.200160 2.799176 2.192988 2.796001 1.094406 3.448385 3.416179 2.154269 3.930284 7.951690 8.877814 8.313296 6.672290 8.246666 7.129580 4.568988 4.984693 2.158556 3.874338 0.000000 7.757820 8.503913 7.264588 5.770598 4.838348 4.654261 7.457140 8.815716 7.658253 8.369137 6.331872 4.991762 4.060090 2.182085 2.684404 3.443473 1.096125 3.417367 3.923153 2.164119 9.118685 9.730864 8.102389 6.899787 9.188651 8.848006 6.807681 4.820526 4.721105 2.362565 4.357172 0.000000 9.453194 9.486298 9.474103 2.426862 3.973191 2.688120 8.877734 10.288058 9.786484 9.674426 7.369514 6.620416 5.176019 3.467828 4.729560 2.185850 3.919741 2.169292 1.093143 3.447183 10.301615 11.330966 10.644415 8.972460 10.732795 9.578705 7.054256 7.284459 4.660699 5.630094 2.505757 5.015852 0.000000 9.958690 10.646593 9.657927 3.976788 2.433556 2.691859 9.691964 11.046411 9.993293 10.584827 8.416624 7.159649 5.961719 3.472462 4.678175 3.928566 2.189200 2.169412 3.449265 1.092991 11.235194 12.021404 10.496137 9.155988 11.482466 10.924106 8.677420 7.188293 6.276165 4.739327 5.022783 2.521159 4.332202 0.000000 C14H14ClNO4 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 0 281.60709999999983 AuxInfo=1/0/N:13,12,15,16,17,19,20,11,8,9,10,14,18,7,1,6,4,5,2,3/E:(4,5)(6,7)(9,10)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,17.1,18.1/rA:34ClOOO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s2;s3s8;s1s7;s7;s11;s12;;s13s14;s14;s14;s6;s16s18;s17s18;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7682024 0.0819847 0.0794974 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= 11628 NPrTT= 59114 LenC2= 9020 LenP2D= 28547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.83D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 221 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1355.85962953878 -1355.56353167888 0.296097859901 -1354.19609109003 1.367440588849 -1356.10521550570 -1.909124415672 -1356.22994807717 -0.124732571462 -1356.23489587918 -0.004947802013 -1356.24699168033 -0.012095801149 -1356.25486320533 -0.007871525003 -1356.25590115760 -0.001037952267 -1356.25605738059 -0.000156222991 -1356.25610131670 -0.000043936108 -1356.25610760336 -0.000006286663 -1356.25612671186 -0.000019108499 -1356.25612652803 0.000000183824 -1356.25612687124 -0.000000343201 -1356.25612627685 0.000000594383 -1356.25612721801 -0.000000941154 -1356.25612725811 -0.000000040104 -1356.25612725862 -0.000000000503 -1356.25612725870 -0.000000000087 -1356.25612725872 -0.000000000018 -1356.25612726 21 1.350785260599e+03 -6.170921495953e+03 1.971357450553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728732. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.39D+03 4.45D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 6.25D+02 6.18D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.36D+00 1.53D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.84D-03 7.25D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 79 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 5.31D-07 6.53D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 15 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 5.98D-11 1.28D-06. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.33D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.718 15.587 118.793 18.637 2.607 164.784 934.170 28.812 181.110 96.403 15.957 414.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2833.900S 2018-02-21T08:37:11.000+01:00 -100.69254 -18.79925 -18.79468 -18.79465 -18.79464 -14.20572 -10.03467 -9.97589 -9.97456 -9.97291 -9.96618 -9.95227 -9.94039 -9.94030 -9.93693 -9.93647 -9.93618 -9.93384 -9.93128 -9.92987 -9.17113 -6.99722 -6.98319 -6.98282 -1.10281 -1.00957 -0.94739 -0.92043 -0.82114 -0.78722 -0.77006 -0.74786 -0.72646 -0.71009 -0.69347 -0.65212 -0.63861 -0.59650 -0.58740 -0.58320 -0.54835 -0.52668 -0.51818 -0.49535 -0.47870 -0.47018 -0.46352 -0.46031 -0.45551 -0.43934 -0.43249 -0.42441 -0.41921 -0.41139 -0.40529 -0.39331 -0.38846 -0.38356 -0.37468 -0.36388 -0.35917 -0.35391 -0.34172 -0.32679 -0.32121 -0.31660 -0.30287 -0.27521 -0.26566 -0.26425 -0.25690 -0.25557 -0.25236 -0.24637 -0.23610 -0.23336 -0.21296 -0.13942 -0.09678 -0.06698 -0.04020 -0.03017 0.01041 0.01679 0.04805 0.05551 0.07435 0.08061 0.08346 0.08682 0.09441 0.09836 0.10285 0.11424 0.11598 0.12362 0.13658 0.13819 0.14045 0.14617 0.15015 0.15377 0.16710 0.17429 0.17586 0.18218 0.18730 0.20018 0.21412 0.22004 0.23101 0.24047 0.24337 0.24587 0.26251 0.26462 0.26880 0.27603 0.28448 0.29233 0.29336 0.29611 0.30285 0.30655 0.30870 0.31903 0.32520 0.32787 0.33215 0.33692 0.35020 0.35386 0.36509 0.36605 0.37099 0.37361 0.37856 0.38471 0.40007 0.40824 0.41009 0.41589 0.43268 0.44859 0.46029 0.46650 0.47182 0.48033 0.48634 0.49031 0.50656 0.52975 0.54012 0.54090 0.55309 0.56507 0.57259 0.58920 0.61276 0.62770 0.63867 0.63883 0.67812 0.68681 0.70215 0.70280 0.71062 0.73690 0.73909 0.76144 0.77839 0.79962 0.82928 0.83534 0.83943 0.84896 0.85924 0.87207 0.88386 0.89044 0.89971 0.91623 0.93478 0.93993 0.95960 0.99143 1.00840 1.02331 1.02791 1.03946 1.05194 1.06306 1.07784 1.09590 1.10928 1.12324 1.14572 1.17567 1.18257 1.20042 1.28736 1.30131 1.31453 1.33463 1.36573 1.39347 1.42647 1.47036 1.54356 1.65954 1.74304 1.77928 5.90189 5.91648 5.92336 8.66678 22.25319 22.40568 22.44633 22.48007 22.51073 22.54500 22.55630 22.56667 22.58777 22.61373 22.70033 22.72149 22.73814 22.76015 31.34800 41.45335 41.50370 41.54420 41.55746 217.54195 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 Cl O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.041507 -0.279585 -0.259511 -0.215923 -0.215583 0.025368 0.277744 -0.303781 -0.332264 -0.629575 -0.232269 -0.177620 -0.183152 0.534192 -0.342825 -0.367857 -0.381331 0.371670 -0.371393 -0.373610 0.233144 0.220859 0.241280 0.226728 0.283236 0.273141 0.250464 0.264364 0.222336 0.235235 0.233978 0.241787 0.285541 0.286719 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 Cl O O O O N C C C C C C C C C C C C C C -0.041507 -0.279585 -0.259511 -0.215923 -0.215583 0.025368 0.277744 0.150221 0.135744 -0.073198 0.018195 0.086744 0.039184 0.534192 -0.107591 -0.133878 -0.139544 0.371670 -0.085853 -0.086891 0.00000 -2.90603478e+00 -1.36063894e+00 2.42069936e-01 4.52718429e+02 1.55874179e+01 1.18792620e+02 1.86372854e+01 2.60698730e+00 1.64784448e+02 -9.8871 -5.8476 -0.0021 0.0009 0.0012 2.7014 19.6608 23.2441 39.1065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5158 23.2362 39.0991 43.7826 50.4430 70.7573 87.8013 112.1751 119.0574 146.3913 185.4673 202.5097 224.1441 226.7769 250.4158 302.0253 324.5145 337.4329 358.3257 387.6049 412.6931 468.3242 478.5450 506.1701 515.3529 571.0655 610.2609 626.5692 647.8942 653.7157 664.9857 689.4287 738.2049 755.8291 774.2797 812.8519 839.4528 841.7210 849.7728 855.7504 874.9716 889.7458 910.9314 915.7076 952.5512 972.2817 990.0271 991.6011 994.6924 1000.0397 1015.7685 1073.1371 1095.1425 1096.6823 1110.5108 1138.4842 1161.2912 1178.9140 1181.4717 1200.7765 1214.5702 1223.3453 1236.6530 1244.7976 1261.3157 1282.5532 1295.8227 1312.4637 1320.5065 1327.6791 1330.2710 1358.4259 1403.3461 1425.6446 1426.7496 1467.6309 1476.8050 1482.1513 1580.7351 1602.0459 1620.9056 1648.8445 3003.1268 3007.6257 3071.3809 3092.2373 3092.5755 3101.4829 3114.1987 3117.3455 3123.3209 3139.1174 3152.3052 3161.5955 3182.3151 3184.7363 5.5713 8.2137 6.3534 6.6911 4.6427 6.7835 3.6935 5.3522 4.9767 3.3238 6.2277 3.0139 4.0375 2.9865 3.7290 8.5603 5.4097 2.8992 4.0797 5.4366 2.9025 4.8684 4.8539 3.2497 5.8569 4.4873 2.6429 7.0058 5.1980 6.7559 4.4973 6.6799 3.9211 5.2469 7.6163 1.9568 3.8953 1.3376 2.4647 1.8660 2.5601 2.1523 2.1631 2.8421 1.1967 3.1734 1.3410 3.6295 1.3738 3.0265 1.1129 1.5805 3.1219 1.6971 1.3965 2.7099 1.1827 2.1559 1.5430 1.2582 2.1871 2.4328 1.8796 1.8785 1.2439 1.4964 1.3286 1.4231 1.2866 1.8171 1.2579 6.0352 5.1094 1.3125 2.5351 1.0916 1.0935 2.4540 7.2976 5.8814 5.8011 5.8405 1.0682 1.0593 1.0561 1.1033 1.0928 1.0883 1.0929 1.1030 1.0872 1.0903 1.0890 1.1116 1.0947 1.0957 0.0013 0.0026 0.0057 0.0076 0.0070 0.0200 0.0168 0.0397 0.0416 0.0420 0.1262 0.0728 0.1195 0.0905 0.1378 0.4601 0.3357 0.1945 0.3086 0.4812 0.2913 0.6291 0.6549 0.4906 0.9165 0.8622 0.5799 1.6205 1.2856 1.7010 1.1717 1.8707 1.2590 1.7660 2.6902 0.7617 1.6173 0.5584 1.0486 0.8051 1.1548 1.0039 1.0576 1.4041 0.6398 1.7675 0.7744 2.1026 0.8009 1.7833 0.6765 1.0724 2.2060 1.2026 1.0147 2.0695 0.9397 1.7654 1.2690 1.0689 1.9009 2.1451 1.6936 1.7149 1.1660 1.4502 1.3144 1.4443 1.3218 1.8871 1.3115 6.5617 5.9285 1.5718 3.0405 1.3852 1.4051 3.1762 10.7436 8.8936 8.9800 9.3554 5.6761 5.6458 5.8697 6.2156 6.1579 6.1682 6.2449 6.3152 6.2485 6.3302 6.3759 6.5463 6.5315 6.5478 0.3083 1.1307 0.7125 2.1145 1.3968 0.2823 4.3377 2.7335 1.4798 7.8877 4.4854 4.8355 1.2242 5.7338 0.6779 3.9293 7.5065 1.2917 8.0851 1.6295 0.0021 2.2114 15.9225 9.8587 3.3611 18.7170 2.7292 0.2418 14.3863 1.2716 22.7941 63.6657 2.1861 15.3956 20.3478 8.9936 4.7293 1.8701 11.2820 33.1483 42.1070 17.4825 2.8504 72.4062 10.0417 14.1855 8.1895 50.0567 0.0516 0.2796 90.4628 119.4265 22.5185 10.2785 16.8560 36.9181 0.4388 7.4159 294.0350 21.9703 512.1445 183.8543 75.8389 25.6212 19.3613 2.1239 1.3804 2.1041 24.6688 11.6532 0.2322 95.4300 15.8024 22.8607 16.7946 4.5911 0.6015 0.5968 6.7978 259.3050 41.2593 0.8795 43.4675 85.5076 12.4132 21.1000 2.8731 14.7595 11.8787 35.2135 12.6924 10.7984 5.9297 7.3547 0.1968 2.1529 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 -0.04 0.13 -0.04 0.05 -0.06 -0.02 -0.05 -0.03 0.00 -0.20 0.00 0.00 0.21 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.08 0.04 -0.10 -0.07 -0.04 -0.09 0.05 0.04 0.03 0.00 -0.05 -0.02 0.00 -0.02 -0.01 0.00 -0.04 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.18 0.00 -0.01 0.21 -0.01 0.00 0.01 0.00 0.00 -0.19 0.00 -0.01 0.22 0.00 -0.13 0.05 -0.13 -0.08 0.08 -0.09 -0.08 -0.06 -0.10 -0.09 -0.07 -0.11 0.04 0.05 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