Gaussian 09 GINC-KIMIK2032 CBGUSER 000227609 EM64L-G09RevD.01 7-Jan-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 255.63759999999985 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,9,4,6,7,8,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:32ClNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s2s3;s4;s5;s1s2;s3s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1326.inp" -scrdir="/scratch/" chk=000227609.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 000227609 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 35 14 14 12 12 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 34.9688527 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 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 4 5 8 5 9 6 20 21 7 10 11 12 13 9 22 14 23 15 24 16 25 17 26 18 27 18 28 19 29 19 30 31 32 1.6838 1.4725 1.4152 1.4068 1.3596 1.3918 1.5126 1.1199 1.1191 1.4666 1.401 1.4036 1.4047 1.4032 1.3961 1.0767 1.3981 1.0907 1.3971 1.0889 1.397 1.0912 1.3971 1.0912 1.398 1.0896 1.3988 1.0891 1.3989 1.0891 1.3989 1.0889 1.0887 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 2 2 2 6 6 20 2 2 3 4 4 10 5 5 12 1 1 2 3 3 8 6 6 14 6 6 15 7 7 16 7 7 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 5 8 8 9 6 20 21 20 21 21 3 7 7 10 11 11 12 13 13 2 9 9 8 22 22 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 18 28 28 19 29 29 19 30 30 15 31 31 17 32 32 128.1125 125.8201 106.0672 107.0539 113.2145 109.3657 108.0518 109.0443 110.7359 106.1826 110.2095 124.2212 125.5478 121.3185 118.8662 119.7927 119.0101 120.7805 120.1959 123.3467 129.3936 107.2495 109.4156 122.0508 128.5336 119.9529 120.3753 119.6713 119.9933 120.3787 119.628 119.6912 119.7686 120.5348 119.6776 120.1479 120.1694 120.2544 119.7166 120.029 120.1823 119.8424 119.9753 120.1625 119.8061 120.0304 120.2067 119.7742 120.0173 119.8235 120.0992 120.0773 120.0577 119.9579 119.9829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 8 8 4 4 5 5 9 9 5 5 2 2 20 20 21 21 2 2 3 3 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 1 1 2 2 6 6 23 23 6 6 24 24 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 5 5 5 5 8 8 8 8 5 5 9 9 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 20 21 6 20 21 3 7 3 7 1 9 1 9 2 7 8 22 10 11 10 11 10 11 12 13 12 13 14 23 14 23 15 24 15 24 16 25 16 25 17 26 17 26 3 22 3 22 18 27 18 27 18 28 18 28 19 29 19 29 19 30 19 30 15 31 15 31 14 31 14 31 17 32 17 32 16 32 16 32 -86.1955 151.9955 36.8282 93.6059 -28.2031 -143.3704 -179.4859 -1.0926 0.6817 179.075 0.732 179.6681 -179.4306 -0.4945 -0.59 -178.9571 0.2681 -179.7581 -45.4628 136.2706 76.526 -101.7406 -166.9902 14.7432 -123.8527 57.4834 54.2941 -124.3699 -178.4446 1.8115 -0.1938 -179.9377 178.2079 -1.8834 -0.0857 179.823 -179.6508 -0.489 -0.9789 178.183 179.6546 0.4733 1.0065 -178.1749 179.0027 -0.9689 0.1528 -179.8189 0.3087 -179.7375 -179.9456 0.0082 0.2522 -179.82 -179.6572 0.2706 0.2882 179.9181 -178.8671 0.7628 -0.3442 -179.8494 178.8369 -0.6682 -0.1427 179.8698 179.9036 -0.0839 -0.1383 179.8492 179.934 -0.0785 0.3715 179.9237 -179.2576 0.2947 -0.3436 -179.8957 179.1603 -0.3918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 10440 NPrTT= 53087 LenC2= 9455 LenP2D= 30957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.68D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00596 0.00696 0.01395 0.01541 0.01845 0.02024 0.02055 0.02078 0.02084 0.02092 0.02098 0.02104 0.02106 0.02110 0.02112 0.02113 0.02115 0.02117 0.02121 0.02151 0.02163 0.02310 0.02493 0.02815 0.04935 0.05559 0.06338 0.07177 0.10650 0.13801 0.15768 0.15915 0.15947 0.15967 0.15997 0.15999 0.16001 0.16004 0.16013 0.16060 0.16210 0.18213 0.21779 0.21922 0.22000 0.22123 0.22577 0.23201 0.23462 0.24113 0.24786 0.24858 0.25393 0.27404 0.28682 0.31547 0.31752 0.32160 0.33937 0.34445 0.34708 0.34866 0.34915 0.34924 0.34940 0.34948 0.34966 0.35003 0.35398 0.36463 0.36613 0.37329 0.41499 0.41522 0.41643 0.41933 0.43242 0.43960 0.44977 0.45287 0.45590 0.45756 0.45825 0.46071 0.46193 0.46475 0.49283 0.52532 0.54582 RFO step: Lambda=-2.07958769D-07. 1 2 3 0.00204067 0.00000177 0.00000000 0.00000100 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.37940 2.78123 2.66657 2.65294 2.57111 2.63726 2.89130 2.08940 2.08794 2.78394 2.67351 2.67900 2.69080 2.68933 2.62773 2.05261 2.67252 2.07056 2.66737 2.07426 2.66190 2.06813 2.66828 2.06891 2.66959 2.07038 2.67380 2.07052 2.67564 2.07047 2.67042 2.07039 2.07023 2.07030 2.25150 2.17952 1.84786 1.86632 2.00321 1.88300 1.87200 1.90726 1.92643 1.86664 1.92577 2.20481 2.15227 2.13354 2.06949 2.08009 2.05137 2.15875 2.07244 2.12292 2.27908 1.88107 1.90369 2.13418 2.24531 2.09964 2.09258 2.09092 2.10396 2.09059 2.08863 2.10494 2.06486 2.11336 2.10093 2.10525 2.07574 2.09996 2.08787 2.09535 2.09575 2.09155 2.09586 2.10000 2.08827 2.09491 2.10269 2.08470 2.09566 2.08694 2.09857 2.09766 2.08502 2.09925 2.09886 -1.75315 2.39939 0.39397 1.50234 -0.62831 -2.63374 -3.03403 0.08033 0.01049 3.12484 -0.08398 3.04277 -3.13363 -0.00687 -0.00984 -3.12517 0.00534 -3.13215 0.18327 -2.97077 2.30072 -0.85333 -1.93436 1.19479 -2.61544 0.56459 0.49559 -2.60757 3.12604 -0.02635 -0.00303 3.12777 -3.12328 0.02194 0.00625 -3.13171 -3.12623 0.00778 -0.02111 3.11290 3.13009 0.04310 0.02737 -3.05963 3.12608 -0.01995 0.00112 3.13828 -0.00196 3.13774 -3.13277 0.00693 -0.00449 -3.14037 3.13347 -0.00240 -0.00049 -3.13980 -3.13428 0.00958 -0.01215 -3.13584 3.07576 -0.04793 0.00376 3.14064 -3.13593 0.00095 -0.00055 -3.13743 3.13531 -0.00157 0.01607 -3.13682 -3.12780 0.00249 -0.00977 -3.14006 3.11380 -0.01649 0.00007 -0.00006 -0.00009 0.00005 0.00002 0.00003 0.00006 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00003 0.00002 0.00004 0.00003 0.00003 0.00000 0.00000 0.00003 0.00000 0.00002 0.00004 0.00004 -0.00001 0.00001 0.00008 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00004 -0.00010 0.00007 0.00009 -0.00006 -0.00003 0.00003 -0.00003 0.00000 -0.00006 0.00006 0.00000 -0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 -0.00007 -0.00006 -0.00005 0.00002 0.00009 0.00004 0.00009 0.00001 -0.00020 -0.00004 0.00001 -0.00006 -0.00007 0.00004 -0.00003 -0.00003 -0.00002 -0.00005 -0.00001 -0.00003 0.00000 -0.00001 0.00005 -0.00003 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00009 0.00014 -0.00010 -0.00008 -0.00001 -0.00001 0.00015 0.00003 -0.00022 0.00007 0.00013 -0.00022 0.00008 0.00015 -0.00009 -0.00005 0.00010 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0.00001 -0.00004 -0.00009 0.00012 -0.00003 0.00007 0.00011 -0.00007 -0.00004 0.00012 0.00006 0.00003 0.00006 0.00013 0.00001 0.00007 0.00004 0.00000 0.00004 0.00007 0.00003 0.00004 0.00006 0.00005 0.00002 0.00002 0.00016 0.00005 0.00006 0.00003 0.00006 0.00003 0.00002 0.00003 -0.00014 -0.00002 0.00006 0.00007 0.00007 0.00018 0.00003 -0.00014 -0.00019 0.00006 -0.00005 -0.00017 0.00022 0.00021 -0.00011 -0.00010 0.00007 0.00000 -0.00006 -0.00006 0.00012 -0.00005 -0.00004 0.00016 -0.00011 0.00012 -0.00008 -0.00005 0.00002 0.00001 -0.00003 0.00008 -0.00003 -0.00005 0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00005 -0.00013 0.00007 -0.00003 0.00003 0.00000 0.00001 -0.00004 0.00003 -0.00007 0.00001 0.00006 0.00001 0.00000 0.00000 -0.00217 -0.00217 -0.00234 -0.00100 -0.00100 -0.00117 0.00106 0.00124 0.00006 0.00025 -0.00137 -0.00097 -0.00042 -0.00002 -0.00008 -0.00025 0.00007 -0.00013 0.00220 0.00225 0.00237 0.00242 0.00225 0.00230 0.00073 0.00045 0.00093 0.00065 0.00026 -0.00009 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-0.00008 0.00012 0.00002 -0.00003 0.00001 0.00008 -0.00021 0.00012 -0.00004 0.00002 0.00002 0.00000 -0.00006 0.00006 -0.00013 0.00002 0.00011 0.00003 -0.00002 -0.00001 -0.00227 -0.00229 -0.00261 -0.00045 -0.00047 -0.00079 0.00161 0.00157 0.00007 0.00003 -0.00174 -0.00153 -0.00026 -0.00004 -0.00008 -0.00002 0.00005 -0.00029 -0.00030 -0.00024 -0.00012 -0.00007 -0.00027 -0.00022 0.00077 0.00097 0.00072 0.00091 0.00047 0.00053 0.00041 0.00048 -0.00037 -0.00050 -0.00032 -0.00045 0.00051 0.00030 0.00032 0.00011 -0.00050 -0.00046 -0.00031 -0.00027 0.00024 0.00060 0.00000 0.00036 -0.00015 -0.00029 -0.00022 -0.00036 -0.00005 0.00014 0.00008 0.00027 -0.00011 -0.00011 0.00011 0.00011 0.00008 0.00003 0.00003 -0.00002 -0.00021 -0.00019 -0.00007 -0.00005 0.00031 0.00029 0.00012 0.00010 -0.00012 0.00007 -0.00012 0.00007 0.00014 -0.00005 0.00019 0.00000 3.37976 2.78112 2.66643 2.65301 2.57110 2.63741 2.89145 2.08943 2.08791 2.78386 2.67353 2.67903 2.69080 2.68939 2.62777 2.05265 2.67253 2.07055 2.66736 2.07432 2.66190 2.06817 2.66833 2.06900 2.66957 2.07040 2.67391 2.07055 2.67567 2.07048 2.67047 2.07040 2.07023 2.07031 2.25127 2.17965 1.84782 1.86632 2.00327 1.88317 1.87218 1.90715 1.92603 1.86677 1.92586 2.20442 2.15257 2.13389 2.06929 2.07994 2.05154 2.15854 2.07247 2.12264 2.27929 1.88114 1.90358 2.13439 2.24521 2.09977 2.09256 2.09080 2.10400 2.09067 2.08851 2.10497 2.06489 2.11330 2.10089 2.10518 2.07586 2.09999 2.08784 2.09536 2.09584 2.09135 2.09599 2.09996 2.08829 2.09493 2.10268 2.08464 2.09572 2.08682 2.09859 2.09777 2.08505 2.09923 2.09885 -1.75542 2.39710 0.39136 1.50189 -0.62879 -2.63453 -3.03242 0.08190 0.01056 3.12487 -0.08573 3.04125 -3.13389 -0.00692 -0.00991 -3.12519 0.00539 -3.13244 0.18298 -2.97101 2.30059 -0.85340 -1.93463 1.19457 -2.61466 0.56556 0.49631 -2.60665 3.12651 -0.02581 -0.00261 3.12825 -3.12365 0.02144 0.00594 -3.13215 -3.12572 0.00808 -0.02079 3.11301 3.12959 0.04264 0.02706 -3.05990 3.12632 -0.01934 0.00112 3.13864 -0.00211 3.13745 -3.13299 0.00657 -0.00454 -3.14022 3.13356 -0.00213 -0.00059 -3.13991 -3.13418 0.00969 -0.01207 -3.13581 3.07579 -0.04794 0.00355 3.14045 -3.13600 0.00090 -0.00023 -3.13714 3.13543 -0.00147 0.01595 -3.13675 -3.12792 0.00256 -0.00963 -3.14012 3.11399 -0.01649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000025 0.008858 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.126369e-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 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 4 5 8 5 9 6 20 21 7 10 11 12 13 9 22 14 23 15 24 16 25 17 26 18 27 18 28 19 29 19 30 31 32 1.7883 1.4718 1.4111 1.4039 1.3606 1.3956 1.53 1.1057 1.1049 1.4732 1.4148 1.4177 1.4239 1.4231 1.3905 1.0862 1.4142 1.0957 1.4115 1.0977 1.4086 1.0944 1.412 1.0948 1.4127 1.0956 1.4149 1.0957 1.4159 1.0956 1.4131 1.0956 1.0955 1.0956 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 4 4 5 5 2 2 2 6 6 20 2 2 3 4 4 10 5 5 12 1 1 2 3 3 8 6 6 14 6 6 15 7 7 16 7 7 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 5 8 8 9 6 20 21 20 21 21 3 7 7 10 11 11 12 13 13 2 9 9 8 22 22 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 18 28 28 19 29 29 19 30 30 15 31 31 17 32 32 129.0015 124.8775 105.8748 106.9325 114.7753 107.8882 107.2578 109.278 110.3762 106.9509 110.3384 126.3264 123.316 122.2427 118.5729 119.1806 117.5349 123.6872 118.7423 121.6342 130.5818 107.7773 109.0736 122.2794 128.6466 120.3005 119.8958 119.8008 120.5478 119.7819 119.67 120.604 118.3078 121.0867 120.3744 120.622 118.9311 120.319 119.6264 120.0545 120.0779 119.8373 120.0841 120.3211 119.6491 120.0297 120.475 119.4446 120.0724 119.5731 120.2392 120.1871 119.4628 120.2784 120.2556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 4 4 8 8 4 4 5 5 9 9 5 5 2 2 20 20 21 21 2 2 3 3 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 1 1 2 2 6 6 23 23 6 6 24 24 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 5 5 5 5 8 8 8 8 5 5 9 9 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 6 20 21 6 20 21 3 7 3 7 1 9 1 9 2 7 8 22 10 11 10 11 10 11 12 13 12 13 14 23 14 23 15 24 15 24 16 25 16 25 17 26 17 26 3 22 3 22 18 27 18 27 18 28 18 28 19 29 19 29 19 30 19 30 15 31 15 31 14 31 14 31 17 32 17 32 16 32 16 -100.4479 137.4749 22.5726 86.0775 -35.9997 -150.9021 -173.8371 4.6025 0.6008 179.0403 -4.8119 174.338 -179.5438 -0.3939 -0.5637 -179.0593 0.3061 -179.4592 10.5007 -170.2126 131.8213 -48.892 -110.8304 68.4563 -149.8535 32.3485 28.3955 -149.4025 179.1091 -1.5095 -0.1735 179.208 -178.9506 1.2573 0.3584 -179.4337 -179.1199 0.4456 -1.2096 178.356 179.3411 2.4692 1.5681 -175.3038 179.1113 -1.1428 0.0643 179.8102 -0.1123 179.779 -179.4944 0.3969 -0.2574 -179.9297 179.5349 -0.1375 -0.0278 -179.8975 -179.5812 0.5491 -0.6964 -179.6702 176.2279 -2.7459 0.2154 179.9453 -179.6755 0.0544 -0.0313 -179.7614 179.6402 -0.0899 0.921 -179.7265 -179.2099 0.1426 -0.5597 -179.9124 178.4077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.63759999999985 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,9,4,6,7,8,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:32ClNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s2s3;s4;s5;s1s2;s3s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.723639 0.000000 3.924439 2.276121 0.000000 3.201233 1.472516 3.705609 0.000000 3.882438 1.415185 1.359627 2.596810 0.000000 3.883801 2.492399 4.501444 1.512572 3.409298 0.000000 5.229085 2.547154 2.513548 3.149358 1.466564 3.751565 0.000000 1.683757 1.406780 2.275540 2.563591 2.254722 3.434668 3.672800 0.000000 2.787070 2.256736 1.391827 3.685540 2.212628 4.508867 3.638148 1.396085 0.000000 3.655502 2.991883 4.692391 2.540450 3.906950 1.401046 4.515355 3.455367 4.461807 0.000000 5.242658 3.663687 5.565060 2.511526 4.335688 1.403583 4.227922 4.771287 5.779248 2.426340 0.000000 6.193680 3.625601 3.127268 4.234624 2.474259 5.031922 1.404661 4.617705 4.368137 5.888354 5.394250 0.000000 5.844237 3.192103 3.610258 3.333957 2.495180 3.375799 1.403175 4.441044 4.614651 4.148865 3.472596 2.434054 0.000000 4.898551 4.340211 5.864222 3.819899 5.098941 2.423551 5.515196 4.794367 5.698563 1.398092 2.796497 6.905855 4.860736 0.000000 6.169861 4.827516 6.583720 3.800536 5.435749 2.425363 5.286166 5.812628 6.778371 2.798114 1.397077 6.493758 4.303754 2.419981 0.000000 7.486426 4.837063 4.466102 5.194221 3.756944 5.807035 2.422513 5.941009 5.739981 6.755234 5.857834 1.396981 2.802436 7.617069 6.839407 0.000000 7.201033 4.522309 4.815119 4.493086 3.770414 4.455658 2.421152 5.805145 5.928846 5.314627 4.164513 2.801466 1.397088 5.835746 4.819485 2.423620 0.000000 6.029840 5.102852 6.714333 4.314027 5.759507 2.802007 5.850920 5.824851 6.746509 2.424593 2.423552 7.175414 4.931252 1.398009 1.398834 7.658095 5.620484 0.000000 7.924104 5.200933 5.163044 5.301084 4.262067 5.566941 2.795649 6.440934 6.402330 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4.803655 2.812170 3.592684 3.449043 1.094821 3.754588 4.368308 3.918869 2.165183 4.439511 3.434663 3.772782 2.305506 5.855198 2.817031 4.099527 4.345825 0.000000 5.638787 4.955224 6.144685 4.752176 5.484029 3.442759 5.840085 5.379752 6.080587 2.175387 3.915124 7.141514 5.280471 1.095600 3.438237 7.847011 6.210728 2.178603 7.449470 5.463144 5.347445 6.769847 2.500393 5.012742 7.733337 4.340758 0.000000 6.355283 5.950638 8.074462 4.709657 6.971038 3.447031 7.163305 6.670695 7.915077 3.920596 2.175270 8.535777 6.310351 3.438149 1.095673 9.090293 7.048078 2.180985 8.431592 4.831869 4.981831 8.801046 5.016239 2.499995 9.268872 5.264498 4.346553 0.000000 8.541450 5.907749 4.981613 6.497227 4.647520 7.359698 3.449800 6.820987 6.341856 7.481758 8.360156 2.170618 3.921336 8.561792 9.336344 1.095644 3.437913 9.430761 2.181256 7.269568 5.824267 7.036415 6.951440 8.544549 2.515759 5.014243 8.881653 10.176194 0.000000 7.909657 5.248147 5.869480 4.953627 4.720814 4.992787 3.448245 6.597953 6.899717 5.116599 5.493578 3.917660 2.171406 5.711485 6.048707 3.438502 1.095602 6.151457 2.179193 5.913115 4.187702 7.917660 5.153330 5.799133 5.011756 2.480625 6.154552 6.703797 4.346888 0.000000 6.688153 6.257044 7.979493 5.466002 7.066144 3.936695 7.294785 6.830580 7.848445 3.445354 3.442068 8.671083 6.452380 2.180516 2.181962 9.242239 7.210162 1.095519 8.597735 5.915487 5.924651 8.628673 4.347065 4.345912 9.389716 5.368093 2.513105 2.514995 10.328315 6.866481 0.000000 9.183283 6.390709 6.227607 6.496443 5.415405 6.967887 3.943887 7.610520 7.515893 7.099070 7.671038 3.442904 3.445099 7.898620 8.413248 2.183850 2.181116 8.520789 1.095554 7.383870 5.656917 8.405998 6.851660 7.868202 4.356459 4.336279 8.249812 9.110594 2.516586 2.514179 9.284973 0.000000 0.4311279 0.2730204 0.1846091 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= 218 218 219 219 219 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 53087 LenC2= 9367 LenP2D= 30452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.61D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1185.68636602729 -1185.61202230088 0.074343726413 -1185.83729510283 -0.225272801947 -1185.93816912034 -0.100874017510 -1185.97163939793 -0.033470277595 -1185.97520639632 -0.003566998387 -1185.97542166799 -0.000215271675 -1185.97546312222 -0.000041454222 -1185.97547259166 -0.000009469445 -1185.97547807214 -0.000005480477 -1185.97547781763 0.000000254507 -1185.97547858960 -0.000000771971 -1185.97547879904 -0.000000209442 -1185.97547884121 -0.000000042170 -1185.97547884272 -0.000000001507 -1185.97547884302 -0.000000000298 -1185.97547884304 -0.000000000024 -1185.97547884304 0.000000000006 -1185.97547884 18 1.181726976664e+03 -5.665402867787e+03 1.854785369032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.97198556e-01 1.20385903e+00 7.13009999e-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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.048840533 -0.017505993 0.020141611 -0.001778179 -0.005083420 -0.002460417 -0.005283253 0.005298815 0.001824505 -0.005317756 -0.000712890 0.012882857 0.008829386 -0.012680751 -0.000495338 -0.005390239 -0.001332661 0.008506164 0.007701012 -0.010426489 0.000510255 -0.048316772 0.013082470 -0.019903100 0.002389010 0.009970521 0.005994189 0.001083147 -0.008271190 -0.002987298 -0.001057999 0.001551435 0.003779827 -0.004988313 -0.006927852 0.001172366 0.007331393 0.003864346 -0.001861802 0.006074342 -0.004194846 -0.007586214 0.000024639 0.010934117 0.002562958 -0.009813952 -0.002546072 0.002949703 0.003518521 0.009463576 -0.002933129 0.005827500 0.007599739 -0.005311265 -0.006537982 0.009080388 0.000542970 -0.006143242 -0.000671698 -0.006557438 0.005836197 -0.003932534 -0.005825793 0.000667163 -0.006713731 -0.002663345 -0.000088869 -0.002293284 -0.000794177 -0.003886915 0.000663008 0.003632542 0.000531623 -0.002407059 0.000622082 0.001021363 0.000209547 -0.001210945 0.002566260 -0.001173286 -0.002996789 -0.000352473 0.004489570 0.000807049 -0.004179501 -0.000421910 0.001533143 0.001370265 0.004149544 -0.001599428 0.002506550 0.003180267 -0.002493809 -0.002983460 0.003758323 0.000218064 0.048840533 0.009283991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1185.98826434520 -1185.98834161012 -0.000077264917 -1185.98834107061 0.000000539506 -1185.98829126662 0.000049803986 -1185.98829077998 0.000000486647 -1185.98829159122 -0.000000811241 -1185.98829169898 -0.000000107761 -1185.98829172867 -0.000000029696 -1185.98829172958 -0.000000000905 -1185.98829172969 -0.000000000112 -1185.98829172969 0.000000000001 -1185.98829173 11 1.181013061644e+03 -5.614836796500e+03 1.829909464136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.727131 -14.076908 -13.994313 -9.988251 -9.970383 -9.964001 -9.931781 -9.928840 -9.927920 -9.918060 -9.917744 -9.916300 -9.915451 -9.915141 -9.912541 -9.911567 -9.911045 -9.909843 -9.907248 -9.205934 -7.032102 -7.017637 -7.017369 -0.954027 -0.833844 -0.801193 -0.785672 -0.782126 -0.714930 -0.708398 -0.685207 -0.679353 -0.658189 -0.644608 -0.571397 -0.563624 -0.557283 -0.549215 -0.535408 -0.510153 -0.488023 -0.474628 -0.453254 -0.434901 -0.427300 -0.416754 -0.411300 -0.405579 -0.397019 -0.393552 -0.386907 -0.382602 -0.375344 -0.374439 -0.368685 -0.335132 -0.327221 -0.318426 -0.314182 -0.311504 -0.308990 -0.303490 -0.293731 -0.251670 -0.246331 -0.236915 -0.232963 -0.229650 -0.221538 -0.194071 -0.065062 -0.051719 -0.047087 -0.041587 -0.023174 -0.006618 0.018892 0.076212 0.078883 0.082932 0.093667 0.099637 0.102302 0.120264 0.125405 0.129112 0.131571 0.134371 0.139079 0.142980 0.145905 0.152122 0.160678 0.168392 0.176767 0.192804 0.198094 0.202287 0.212307 0.219192 0.225241 0.238809 0.248080 0.254624 0.264296 0.267933 0.274825 0.278562 0.289682 0.295802 0.299702 0.311427 0.313618 0.321966 0.325571 0.333579 0.338281 0.345768 0.352656 0.356571 0.357709 0.363286 0.365184 0.370272 0.375052 0.388382 0.394927 0.396318 0.397687 0.407136 0.410167 0.417895 0.420741 0.425675 0.429904 0.436926 0.442205 0.453301 0.464327 0.469314 0.480008 0.482125 0.496357 0.511025 0.520082 0.529405 0.541797 0.552583 0.577306 0.599761 0.606300 0.610179 0.624906 0.626894 0.630170 0.638779 0.643402 0.655126 0.680069 0.682201 0.690366 0.694522 0.708696 0.722902 0.736973 0.748067 0.779906 0.799385 0.831294 0.873023 0.897269 0.901651 0.914202 0.922666 0.941081 0.950890 0.965837 0.983022 0.984681 0.988039 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-0.06643 -1.11573 -0.74305 0.31822 0.50218 -0.32192 0.15361 -0.50293 0.33584 -0.16551 -0.07839 -0.19495 -0.50611 0.22859 0.18381 0.35829 -0.24208 0.44896 -0.49541 0.68304 -0.10131 0.27276 -0.28026 -0.12148 0.19847 0.20364 -0.59507 0.38353 -2.64372 -0.40049 0.74507 -1.04357 -1.47722 -1.16856 -0.02827 2.14675 0.55637 -0.61143 -1.21968 -1.43703 1.11074 0.88117 0.46042 0.00267 -0.00455 0.00624 -0.01174 -0.04354 0.05245 0.02589 0.10696 -0.03926 0.00793 -0.01046 -0.02983 -0.04708 0.00008 0.01861 -0.02693 0.03106 0.07521 -0.00286 -0.03697 0.00098 -0.00543 -0.00242 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|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 0.74384 1.22400 0.97505 1.00906 1.09751 0.91464 1.78440 1.80236 1.80051 0.22857 0.22700 0.22764 0.69146 0.92187 0.89320 0.61960 0.93203 0.92172 1.15922 0.83099 0.82651 0.71871 1.00370 0.98305 1.08984 0.12331 0.10035 0.32684 1.15984 0.83024 0.89095 0.77316 1.04979 0.91969 0.92953 0.23251 0.01578 0.30011 1.17425 0.81415 0.72804 0.71572 0.92922 0.83819 0.89588 0.17691 0.11992 0.15457 1.17434 0.81404 0.76901 0.33106 0.81642 0.90493 0.84553 0.01433 0.02023 0.18185 1.17441 0.81401 0.75802 0.37827 0.82935 0.84112 0.91097 0.04056 0.01418 -0.18779 1.17434 0.81392 0.75457 0.44076 0.91169 0.90850 0.79066 -0.15573 -0.17937 0.21762 1.17439 0.81413 0.75334 0.51181 0.80459 0.83960 0.91041 -0.02932 0.06148 0.21986 1.17433 0.81423 0.75879 0.47869 0.82499 0.94714 0.84278 0.09228 0.17188 0.20775 1.17438 0.81404 0.75139 0.55531 0.84492 0.86190 0.90918 0.18901 0.19679 0.06912 1.17438 0.81409 0.74988 0.55594 0.83664 0.84692 0.93304 0.13298 0.13483 0.19706 1.17440 0.81400 0.75484 0.56253 0.90509 0.95575 0.74565 0.05256 0.17409 0.22622 1.17437 0.81398 0.75132 0.55668 0.94685 0.90709 0.76394 0.16193 0.01771 0.24388 1.17442 0.81413 0.75587 0.52977 0.82554 0.83758 0.93856 0.11221 0.09245 0.16006 1.17442 0.81415 0.75602 0.52601 0.83538 0.85086 0.91580 0.17349 0.18169 -0.00546 1.17441 0.81414 0.75497 0.52933 0.94078 0.91294 0.75163 0.14396 -0.03735 0.24565 1.17441 0.81412 0.75384 0.53368 0.91483 0.93691 0.75487 -0.02684 0.16585 0.24733 1.17442 0.81417 0.75577 0.53439 0.84020 0.84842 0.91390 0.18371 0.15389 0.01748 1.17442 0.81417 0.75648 0.52687 0.92527 0.92359 0.75148 0.06681 0.05069 0.24277 0.50851 0.23494 0.50913 0.22026 0.51189 0.22055 0.51434 0.22315 0.51577 0.25483 0.51153 0.21879 0.51674 0.22604 0.51549 0.25249 0.51585 0.25468 0.51574 0.25505 0.51607 0.25481 0.51550 0.25225 0.51572 0.25349 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 Cl N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.014448 -0.162532 -0.101587 -0.546843 0.128259 0.426899 0.323039 -0.060298 -0.312859 -0.366035 -0.375761 -0.365132 -0.337738 -0.240588 -0.222359 -0.230480 -0.269002 -0.236361 -0.232541 0.256542 0.270606 0.267567 0.262510 0.229400 0.269680 0.257215 0.232017 0.229467 0.229211 0.229113 0.232250 0.230788 0.00000 4.33929288e-01 1.22401900e+00 4.84682065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1029 3.1111 1.2319 3.5233 -110.8379 -114.8571 -114.4512 1.2726 -1.7385 -0.4245 2.5442 -1.4751 -1.0691 1.2726 -1.7385 -0.4245 -98.0707 58.5291 -38.6867 -3.8470 61.6833 -17.3390 13.0469 24.6566 -16.2353 6.9067 -4291.4181 -2584.4190 -564.9019 24.8424 -112.3002 -55.3984 201.0493 -118.8010 183.0092 -1114.8348 -878.9769 -565.9250 28.9209 -38.9181 20.5725 0 -1185.9882917 8.773E-9 3.638E-5 1.8915498,-1.0966639,-0.7948859,0.9461145,-1.2925464,-0.3155769 C01 [X(C16H13Cl1N2)] 0.4339293 1.224019 0.4846821 @ 0.000076097 0.000023922 0.000012897 0.000010524 0.000128234 -0.000021649 -0.000008074 0.000023673 -0.000009833 -0.000139690 -0.000114781 0.000093073 0.000040761 -0.000021545 -0.000008952 -0.000029381 -0.000045793 -0.000081023 0.000046217 -0.000025082 0.000037261 -0.000057944 -0.000078365 -0.000018538 -0.000043432 -0.000015000 -0.000049819 0.000035102 0.000022420 0.000029000 0.000016207 0.000005904 0.000010904 -0.000012034 0.000035032 0.000021383 0.000021988 0.000011697 0.000003670 0.000017303 0.000024639 -0.000006923 -0.000026922 -0.000012099 0.000049759 -0.000014376 -0.000032617 -0.000007415 -0.000023175 0.000018960 -0.000008818 0.000017400 -0.000001566 -0.000089196 -0.000006974 0.000011487 -0.000007160 0.000018121 0.000010299 -0.000010063 0.000030975 0.000034965 -0.000023497 0.000016911 -0.000031273 0.000024221 -0.000019346 0.000020083 -0.000005918 -0.000005010 0.000021190 0.000024644 -0.000009185 -0.000014516 0.000000717 0.000039729 -0.000000400 0.000008690 0.000001130 -0.000008614 -0.000004320 0.000000846 0.000000490 0.000030655 -0.000008954 -0.000001089 0.000000500 0.000014596 0.000005913 0.000004462 0.000007399 -0.000003540 -0.000002847 -0.000006808 0.000007373 0.000004135 255.63759999999985 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,9,4,6,7,8,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:32ClNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s2s3;s4;s5;s1s2;s3s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000227609 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H13ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.63759999999985 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,9,4,6,7,8,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:32ClNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s2s3;s4;s5;s1s2;s3s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1682.inp" -scrdir="/scratch/" chk=000227609-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 000227609 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 35 14 14 12 12 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 34.9688527 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 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000266 0.000073 0.105967 0.030444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.039033e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.9259851551 224 520 224 70 70 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 32 32 32 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 0 255.63759999999985 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,9,4,6,7,8,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:32ClNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s2s3;s4;s5;s1s2;s3s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.793279 0.000000 4.028186 2.275279 0.000000 3.201004 1.471764 3.705999 0.000000 3.966660 1.411090 1.360569 2.602170 0.000000 3.702928 2.528699 4.632143 1.530010 3.562416 0.000000 5.329073 2.573790 2.494654 3.211685 1.473196 4.026954 0.000000 1.788299 1.403873 2.269254 2.549494 2.246282 3.396862 3.681602 0.000000 2.892568 2.257539 1.395575 3.677236 2.214678 4.549444 3.636131 1.390533 0.000000 4.015871 2.914118 4.540504 2.579171 3.667600 1.414759 4.159697 3.569958 4.484707 0.000000 4.575702 3.820240 6.003891 2.534857 4.885770 1.417664 5.195590 4.634753 5.877125 2.442763 0.000000 6.388443 3.764893 2.940825 4.512871 2.477360 5.439298 1.423909 4.662201 4.272822 5.561531 6.576234 0.000000 5.910598 3.165520 3.751253 3.224787 2.553696 3.619757 1.423134 4.476222 4.733679 3.759087 4.567303 2.449839 0.000000 5.071667 4.325985 5.851634 3.872449 5.028639 2.453682 5.390103 4.880081 5.767468 1.414236 2.819546 6.765643 4.778952 0.000000 5.527482 4.981485 7.047328 3.842929 5.974643 2.456874 6.222737 5.706087 6.906209 2.824941 1.411512 7.619537 5.435578 2.443489 0.000000 7.698072 4.986576 4.330116 5.497768 3.782563 6.292698 2.460484 6.004425 5.672979 6.419375 7.285944 1.408618 2.825723 7.492108 8.244040 0.000000 7.308842 4.552995 4.917501 4.503034 3.834107 4.812756 2.459917 5.863212 6.029208 4.947677 5.545278 2.822186 1.411993 5.770074 6.287336 2.443342 0.000000 5.744168 5.188870 6.986769 4.370540 6.037798 2.841177 6.308869 5.811819 6.863676 2.452113 2.448714 7.705831 5.529452 1.412687 1.414911 8.339444 6.390825 0.000000 8.104374 5.312230 5.158843 5.498625 4.319996 6.037778 2.848339 6.517478 6.430105 6.170953 6.847485 2.450044 2.452460 7.071192 7.665799 1.415889 1.413126 7.769867 0.000000 2.818295 2.094817 4.274263 1.105665 3.361161 2.163435 4.114808 2.703063 3.969394 3.347863 2.747983 5.302271 4.245958 4.532843 4.109976 6.325558 5.471536 4.842120 6.401108 0.000000 4.215137 2.086079 3.991880 1.104890 2.720707 2.176903 2.829829 3.366827 4.283023 3.242266 2.897949 4.031607 2.649353 4.457737 4.212598 4.826507 3.750138 4.851436 4.714645 1.776405 0.000000 3.272258 3.318506 2.178655 4.698604 3.248675 5.512126 4.612342 2.236049 1.086194 5.357463 6.817075 5.078809 5.762391 6.556920 7.795635 6.473522 7.024062 7.686777 7.335919 4.881970 5.345982 0.000000 3.846687 2.546230 3.698546 2.798550 3.027468 2.178842 3.656234 3.058715 3.703457 1.095695 3.437890 4.980502 3.539966 2.177348 3.920590 5.937718 4.801132 3.442262 5.872870 3.650124 3.472775 4.533249 0.000000 4.833310 4.162261 6.411579 2.722967 5.260968 2.181845 5.529325 4.989129 6.274732 3.438504 1.097653 6.831393 4.946717 3.917170 2.175103 7.505066 5.844833 3.441063 7.078263 2.608643 2.876415 7.221953 4.346927 0.000000 6.323095 3.972969 2.606138 4.955976 2.646241 6.015549 2.168686 4.576528 3.919232 6.123481 7.225054 1.094407 3.433844 7.391368 8.324932 2.184924 3.916390 8.401544 3.448360 5.618416 4.616841 4.556425 5.436058 7.460602 0.000000 5.492261 2.961946 4.078776 2.701604 2.812651 2.700692 2.193450 4.285307 4.803655 2.812169 3.592684 3.449043 1.094820 3.754588 4.368309 3.918869 2.165182 4.439511 3.434663 3.772783 2.305506 5.855199 2.817032 4.099527 4.345826 0.000000 5.638787 4.955224 6.144685 4.752176 5.484029 3.442759 5.840085 5.379752 6.080587 2.175387 3.915124 7.141513 5.280471 1.095600 3.438237 7.847011 6.210727 2.178604 7.449470 5.463144 5.347445 6.769847 2.500392 5.012742 7.733337 4.340758 0.000000 6.355283 5.950638 8.074461 4.709657 6.971038 3.447031 7.163304 6.670695 7.915077 3.920597 2.175271 8.535777 6.310351 3.438149 1.095673 9.090293 7.048078 2.180984 8.431592 4.831869 4.981832 8.801046 5.016238 2.499995 9.268872 5.264498 4.346553 0.000000 8.541450 5.907748 4.981612 6.497227 4.647520 7.359698 3.449800 6.820987 6.341855 7.481757 8.360155 2.170618 3.921336 8.561792 9.336344 1.095644 3.437913 9.430760 2.181256 7.269568 5.824267 7.036415 6.951440 8.544548 2.515759 5.014243 8.881653 10.176194 0.000000 7.909657 5.248146 5.869479 4.953627 4.720814 4.992788 3.448245 6.597953 6.899716 5.116599 5.493578 3.917659 2.171406 5.711485 6.048707 3.438502 1.095601 6.151457 2.179192 5.913115 4.187702 7.917660 5.153331 5.799133 5.011756 2.480625 6.154552 6.703798 4.346888 0.000000 6.688153 6.257044 7.979492 5.466002 7.066145 3.936694 7.294785 6.830580 7.848445 3.445354 3.442068 8.671083 6.452380 2.180516 2.181962 9.242239 7.210162 1.095519 8.597734 5.915487 5.924651 8.628673 4.347065 4.345912 9.389717 5.368093 2.513106 2.514995 10.328314 6.866481 0.000000 9.183284 6.390710 6.227607 6.496444 5.415406 6.967888 3.943888 7.610520 7.515893 7.099070 7.671038 3.442904 3.445099 7.898620 8.413249 2.183851 2.181117 8.520789 1.095555 7.383871 5.656918 8.405998 6.851661 7.868203 4.356460 4.336279 8.249812 9.110595 2.516586 2.514179 9.284973 0.000000 C16H13ClN2 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 0 255.63759999999985 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,9,4,6,7,8,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:32ClNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s2s3;s4;s5;s1s2;s3s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4311279 0.2730204 0.1846092 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= 10440 NPrTT= 53087 LenC2= 9367 LenP2D= 30452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.61D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1185.71994997825 -1185.51281097176 0.207139006486 -1185.83622785000 -0.323416878241 -1185.94849659177 -0.112268741770 -1185.98154778007 -0.033051188291 -1185.98770762893 -0.006159848867 -1185.98823128629 -0.000523657353 -1185.98828654840 -0.000055262118 -1185.98829791702 -0.000011368616 -1185.98829933119 -0.000001414171 -1185.98829811304 0.000001218146 -1185.98829989059 -0.000001777542 -1185.98829994486 -0.000000054275 -1185.98829999707 -0.000000052209 -1185.98829999859 -0.000000001515 -1185.98829999874 -0.000000000152 -1185.98829999875 -0.000000000010 -1185.98830000 17 1.181013016036e+03 -5.614836496387e+03 1.829909195197e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237408. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.09D-14 1.01D-09 XBig12= 4.77D+02 1.29D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.09D-14 1.01D-09 XBig12= 8.88D+01 1.98D+00. 96 vectors produced by pass 2 Test12= 1.09D-14 1.01D-09 XBig12= 7.30D-01 2.12D-01. 96 vectors produced by pass 3 Test12= 1.09D-14 1.01D-09 XBig12= 5.10D-04 2.22D-03. 80 vectors produced by pass 4 Test12= 1.09D-14 1.01D-09 XBig12= 1.25D-07 2.98D-05. 13 vectors produced by pass 5 Test12= 1.09D-14 1.01D-09 XBig12= 1.26D-11 2.52D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.01D-09 XBig12= 2.44D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 480 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.468 6.090 206.790 -4.475 9.818 127.608 433.645 2.295 397.144 -20.566 30.768 254.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2497.600S Sun Jan 7 17:28:44 2018 -100.72715 -14.07689 -13.99431 -9.98827 -9.97038 -9.96400 -9.93177 -9.92885 -9.92793 -9.91805 -9.91773 -9.91630 -9.91544 -9.91513 -9.91255 -9.91158 -9.91106 -9.90985 -9.90726 -9.20595 -7.03211 -7.01765 -7.01738 -0.95403 -0.83384 -0.80120 -0.78567 -0.78213 -0.71493 -0.70840 -0.68520 -0.67936 -0.65819 -0.64461 -0.57140 -0.56362 -0.55728 -0.54921 -0.53541 -0.51015 -0.48803 -0.47462 -0.45326 -0.43490 -0.42730 -0.41676 -0.41130 -0.40558 -0.39702 -0.39355 -0.38691 -0.38260 -0.37535 -0.37444 -0.36869 -0.33514 -0.32721 -0.31842 -0.31419 -0.31150 -0.30900 -0.30350 -0.29374 -0.25167 -0.24634 -0.23691 -0.23296 -0.22965 -0.22154 -0.19408 -0.06507 -0.05171 -0.04709 -0.04159 -0.02318 -0.00662 0.01889 0.07621 0.07889 0.08295 0.09365 0.09964 0.10230 0.12026 0.12541 0.12911 0.13156 0.13437 0.13907 0.14297 0.14590 0.15212 0.16068 0.16838 0.17677 0.19283 0.19810 0.20229 0.21230 0.21917 0.22524 0.23879 0.24807 0.25463 0.26429 0.26793 0.27478 0.27861 0.28965 0.29581 0.29972 0.31141 0.31359 0.32194 0.32557 0.33357 0.33827 0.34579 0.35263 0.35654 0.35770 0.36326 0.36518 0.37029 0.37504 0.38835 0.39496 0.39629 0.39768 0.40722 0.41017 0.41791 0.42072 0.42562 0.42991 0.43692 0.44220 0.45329 0.46433 0.46929 0.47998 0.48213 0.49635 0.51102 0.52008 0.52941 0.54181 0.55258 0.57729 0.59979 0.60626 0.61017 0.62488 0.62689 0.63018 0.63877 0.64342 0.65513 0.68009 0.68218 0.69036 0.69453 0.70871 0.72291 0.73696 0.74807 0.77994 0.79941 0.83130 0.87303 0.89727 0.90166 0.91420 0.92267 0.94108 0.95090 0.96585 0.98300 0.98468 0.98806 1.00004 1.03473 1.05999 1.07121 1.10891 1.11710 1.12434 1.14424 1.16158 1.19119 1.20392 1.25585 1.26018 1.29208 1.30857 1.33573 1.38221 1.48251 1.48863 1.50551 1.55993 5.86692 5.88423 5.89687 8.87850 22.28832 22.30689 22.39515 22.51053 22.52583 22.54458 22.55343 22.59674 22.60856 22.62650 22.64885 22.67228 22.68211 22.69236 22.76704 22.77746 31.46500 31.56482 217.79474 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 Cl N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.014410 -0.162378 -0.101551 -0.546928 0.128212 0.427043 0.323013 -0.060447 -0.312793 -0.366135 -0.375744 -0.365134 -0.337708 -0.240584 -0.222385 -0.230467 -0.269112 -0.236396 -0.232541 0.256562 0.270571 0.267558 0.262552 0.229359 0.269711 0.257198 0.232000 0.229500 0.229205 0.229164 0.232269 0.230797 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 Cl N N C C C C C C C C C C C C C C C C -0.014410 -0.162378 -0.101551 -0.019796 0.128212 0.427043 0.323013 -0.060447 -0.045235 -0.103582 -0.146385 -0.095424 -0.080510 -0.008584 0.007115 -0.001261 -0.039948 -0.004127 -0.001744 0.00000 4.79015287e-01 -1.12270289e+00 -6.57249318e-01 2.42468334e+02 6.09040935e+00 2.06789674e+02 -4.47507677e+00 9.81790059e+00 1.27607547e+02 -13.3323 -4.1969 -0.0019 -0.0017 -0.0015 2.6488 9.8561 34.3642 49.3280 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.5841 34.2102 49.3120 60.2345 81.9805 105.8052 165.4805 172.4430 229.1021 254.7032 281.4060 289.3008 312.3512 382.4889 400.5685 409.1041 444.3958 456.2969 492.2088 547.0687 571.6022 611.5341 615.6875 622.8463 680.5596 698.2085 700.9250 704.4143 736.1269 764.6879 774.6913 796.0163 812.0358 853.1534 859.1840 879.5068 907.8732 932.5497 976.9854 981.4366 983.8865 989.6674 989.7103 1000.1328 1000.3064 1023.1625 1027.1953 1055.4658 1081.7426 1086.5416 1110.1919 1170.3051 1174.1627 1174.5996 1190.4145 1194.9496 1198.1154 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0.0369 0.0879 0.0891 0.1596 0.2213 0.4157 0.1436 0.3248 0.3678 0.2665 0.2879 0.8033 0.3385 0.6601 0.7636 1.0404 1.3107 1.4249 1.2886 1.6931 1.6314 0.6915 0.5467 0.4395 2.1362 0.6884 1.6083 0.5139 0.5360 0.5498 1.5558 0.7625 0.7216 0.9421 0.9367 1.1141 1.7198 3.0965 0.8060 0.7989 1.7776 1.4035 1.9129 1.2028 1.1319 1.3740 1.7392 0.8798 0.9058 0.9285 1.0561 1.8773 2.2232 2.4789 1.5236 1.6432 2.0220 1.6376 4.1643 8.4523 4.7581 3.2008 2.6572 2.8985 1.5182 7.0064 2.8796 5.6740 8.9058 9.1259 9.2692 9.1401 5.6299 6.0535 6.2195 6.2510 6.2652 6.3095 6.3382 6.3889 6.4107 6.4506 6.5078 6.5172 6.8314 0.0150 0.0813 0.2722 0.9348 0.2644 0.0719 0.7342 1.1699 0.6954 3.1969 1.6067 2.2150 3.2897 4.2083 0.1117 0.1869 8.8482 8.1190 6.1825 5.7909 7.7274 1.2106 0.2470 2.8394 3.9504 16.0902 21.0804 41.2007 71.6651 1.2951 49.6210 2.5643 28.4925 0.3105 0.8581 14.3434 8.7856 2.5111 14.6185 13.4013 1.3379 1.0954 0.7671 1.6416 2.0456 0.8631 9.4113 12.0752 11.7043 5.9342 1.2621 8.4550 0.4004 0.5284 3.2720 0.7195 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