Gaussian 09 GINC-KIMIK2068 CBGUSER 000186137 EM64L-G09RevD.01 9-Oct-2017 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 261.0398999999998 0 1 AuxInfo=1/0/N:8,9,13,14,17,10,12,16,15,7,11,6,2,1,5,4,3/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,15.2/rA:30ClClOON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s6;s6;s6;s4s7;s3s5;s11;s12;s12;s1s14;s2s13;s15s16;s7;s8;s8;s8;s9;s9;s9;s10;s10;s4;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16888.inp" -scrdir="/scratch/" chk=000186137.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 000186137 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 35 35 16 16 14 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 34.9688527 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 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 3 0 0 2 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 (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 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 15 16 7 11 10 27 6 11 7 8 9 10 18 19 20 21 22 23 24 25 26 12 13 14 16 28 15 29 17 17 30 1.7204 1.7202 1.4698 1.4094 1.4293 0.9891 1.4975 1.2973 1.5836 1.53 1.5289 1.5323 1.1091 1.0998 1.0949 1.0974 1.0978 1.0984 1.1004 1.1095 1.1034 1.4691 1.4042 1.4045 1.3973 1.0958 1.3962 1.0951 1.3981 1.3974 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 6 5 5 5 7 7 8 3 3 3 6 6 10 6 6 6 19 19 20 6 6 6 22 22 23 4 4 4 7 7 25 3 3 5 11 11 13 12 12 16 12 12 15 1 1 14 2 2 13 15 15 16 3 4 5 6 6 6 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 11 27 11 7 8 9 8 9 9 6 10 18 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 25 26 25 26 26 5 12 12 13 14 14 16 28 28 15 29 29 14 17 17 13 17 17 16 30 30 107.2359 110.0021 109.9946 102.9201 109.4029 109.0166 110.24 113.9241 110.9779 104.4828 105.3242 104.9059 117.5067 112.2738 111.0561 110.7776 111.7187 112.1429 107.724 106.1656 108.0481 112.1777 111.7193 110.4928 108.6468 105.8696 107.6669 109.866 103.3662 110.6314 110.8222 112.742 109.0117 115.2889 114.3096 130.4004 119.3744 119.9019 120.7237 118.5925 120.3832 121.0243 118.667 120.1951 121.1379 119.0014 118.8443 122.1544 118.9585 118.8402 122.2013 117.6611 121.1544 121.1845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 27 27 27 11 11 11 6 6 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 3 3 3 6 6 6 18 18 18 3 3 5 5 11 11 14 14 11 11 13 13 12 12 28 28 12 12 29 29 1 1 14 14 2 2 13 13 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 11 11 10 10 10 6 6 6 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 6 10 18 5 12 7 25 26 7 8 9 3 12 3 10 18 3 10 18 3 10 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 25 26 4 25 26 4 25 26 13 14 13 14 16 28 16 28 15 29 15 29 2 17 2 17 1 17 1 17 16 30 16 30 15 30 15 30 -2.6677 121.7606 -120.9529 1.8165 -178.5103 67.7918 -173.8918 -57.3253 -1.6792 115.5216 -122.9538 0.0185 -179.5905 2.6041 -113.6428 115.7388 -114.002 129.7511 -0.8673 120.4762 4.2293 -126.3891 59.4962 179.6035 -58.921 171.9864 -67.9063 53.5692 -60.8372 59.2701 -179.2544 50.1396 172.4186 -67.7388 -64.1677 58.1112 177.9539 170.702 -67.019 52.8236 169.5296 55.9269 -66.5744 -74.6823 171.715 49.2138 56.4945 -57.1082 -179.6094 179.3721 -0.654 -1.0159 178.958 -179.9723 0.0829 0.054 -179.8907 179.9803 -0.0881 -0.0462 179.8855 179.9738 -0.0253 -0.0818 179.9191 -179.9803 0.009 0.0887 -179.9219 -179.9918 -0.0145 0.0189 179.9962 179.9904 0.0131 -0.0105 -179.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 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= 9316 NPrTT= 46147 LenC2= 8019 LenP2D= 25848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.57D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00361 0.00461 0.00589 0.01125 0.01186 0.01535 0.01778 0.02044 0.02065 0.02078 0.02088 0.02109 0.02118 0.02122 0.02124 0.02129 0.03777 0.04340 0.04906 0.05035 0.05416 0.05588 0.05660 0.05755 0.06114 0.06324 0.08018 0.09597 0.11284 0.11780 0.13938 0.14943 0.15479 0.15891 0.15987 0.16000 0.16000 0.16006 0.16041 0.16076 0.16333 0.17369 0.18225 0.20798 0.21650 0.23472 0.23515 0.24507 0.24940 0.24998 0.25003 0.25346 0.26864 0.27900 0.29361 0.29759 0.30572 0.31644 0.32656 0.32736 0.33452 0.33551 0.33664 0.33750 0.33773 0.33947 0.34106 0.34157 0.34248 0.34364 0.34611 0.35305 0.35976 0.39513 0.41658 0.41937 0.43386 0.45164 0.46002 0.46109 0.48029 0.50145 0.62776 RFO step: Lambda=-4.51922760D-08. 1 2 0.00095549 0.00000040 0.00000181 0.00000179 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 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 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 3.43879 3.43899 2.85625 2.68173 2.77201 1.86996 2.86380 2.46986 2.98783 2.92840 2.91286 2.91199 2.08329 2.08528 2.08930 2.08765 2.08800 2.09008 2.08492 2.08176 2.09672 2.78611 2.68323 2.68062 2.65124 2.06520 2.65632 2.06389 2.66194 2.66672 2.06438 1.83056 1.91176 1.87375 1.81044 1.87330 1.90411 1.92442 2.02015 1.92301 1.79836 1.85465 1.86661 2.06543 1.95436 1.90838 1.92145 1.92742 1.93481 1.89791 1.88702 1.89425 1.95835 1.94141 1.89614 1.91874 1.86657 1.87924 1.94553 1.83332 1.95953 1.89146 1.93836 1.89063 2.04920 2.02389 2.21000 2.07627 2.10009 2.10682 2.06757 2.08561 2.13000 2.06678 2.09623 2.12017 2.07675 2.06723 2.13921 2.07941 2.06480 2.13898 2.04700 2.11855 2.11763 -0.28748 1.89610 -2.34999 0.15420 -3.00187 1.34661 -2.89182 -0.84091 -0.24625 1.79097 -2.40878 0.06640 -3.05897 0.32233 -1.71694 2.32231 -1.67871 2.56521 0.32127 2.40722 0.36796 -1.87598 1.00487 3.10085 -1.08226 2.96573 -1.22147 0.87860 -1.06641 1.02957 3.12964 1.10837 -3.01720 -0.95167 -0.92453 1.23308 -2.98458 -3.12250 -0.96488 1.10065 2.89177 0.88258 -1.19218 -1.38236 2.89163 0.81687 0.88286 -1.12633 3.08209 -3.12053 0.01897 0.00504 -3.13864 3.14099 -0.00027 0.00150 -3.13976 -3.13768 0.00150 0.00179 3.14097 3.13967 -0.00320 -0.00226 3.13805 3.13792 -0.00362 -0.00123 3.14042 -3.13952 0.00145 0.00202 -3.14020 -3.14137 0.00085 0.00149 -3.13947 0.00002 0.00001 0.00001 0.00003 -0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -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 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00014 -0.00004 0.00000 -0.00001 0.00003 -0.00011 0.00002 0.00013 -0.00001 0.00008 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00004 -0.00017 0.00003 0.00010 0.00006 -0.00015 0.00005 -0.00009 0.00003 0.00016 0.00003 0.00000 0.00018 -0.00024 -0.00011 0.00000 -0.00003 -0.00004 0.00003 0.00007 -0.00001 -0.00008 0.00004 0.00005 -0.00013 0.00023 -0.00010 -0.00009 0.00002 -0.00011 0.00001 0.00013 0.00005 0.00012 -0.00002 -0.00009 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00003 0.00000 0.00002 0.00000 -0.00003 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-0.00130 -0.00133 -0.00037 -0.00036 -0.00043 -0.00016 -0.00016 -0.00022 -0.00026 -0.00026 -0.00032 -0.00022 -0.00038 -0.00053 -0.00012 -0.00029 -0.00044 -0.00019 -0.00035 -0.00050 -0.00063 -0.00063 -0.00062 -0.00042 -0.00042 -0.00041 -0.00056 -0.00056 -0.00055 -0.00019 -0.00020 0.00009 0.00008 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 3.43890 3.43909 2.85627 2.68180 2.77187 1.86999 2.86372 2.46985 2.98788 2.92835 2.91294 2.91200 2.08332 2.08527 2.08931 2.08764 2.08794 2.09014 2.08491 2.08175 2.09672 2.78612 2.68322 2.68060 2.65121 2.06521 2.65629 2.06391 2.66189 2.66668 2.06439 1.83055 1.91160 1.87379 1.81054 1.87336 1.90395 1.92452 2.01997 1.92309 1.79854 1.85451 1.86657 2.06558 1.95409 1.90849 1.92142 1.92739 1.93479 1.89794 1.88709 1.89422 1.95821 1.94140 1.89624 1.91869 1.86684 1.87907 1.94570 1.83328 1.95948 1.89140 1.93829 1.89069 2.04932 2.02381 2.20995 2.07626 2.10008 2.10685 2.06753 2.08560 2.13006 2.06674 2.09623 2.12021 2.07674 2.06718 2.13926 2.07940 2.06476 2.13903 2.04696 2.11857 2.11766 -0.28642 1.89735 -2.34870 0.15348 -3.00234 1.34539 -2.89305 -0.84213 -0.24556 1.79185 -2.40785 0.06640 -3.05926 0.32129 -1.71801 2.32120 -1.67993 2.56396 0.31998 2.40596 0.36666 -1.87732 1.00450 3.10049 -1.08269 2.96557 -1.22163 0.87837 -1.06667 1.02931 3.12932 1.10815 -3.01759 -0.95221 -0.92466 1.23279 -2.98501 -3.12268 -0.96524 1.10014 2.89114 0.88195 -1.19280 -1.38278 2.89121 0.81646 0.88230 -1.12689 3.08154 -3.12072 0.01877 0.00513 -3.13856 3.14097 -0.00027 0.00148 -3.13976 -3.13767 0.00150 0.00179 3.14096 3.13970 -0.00318 -0.00226 3.13805 3.13793 -0.00361 -0.00121 3.14044 -3.13953 0.00144 0.00201 -3.14021 -3.14138 0.00084 0.00148 -3.13948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.005289 0.000956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.120753e-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 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 15 16 7 11 10 27 6 11 7 8 9 10 18 19 20 21 22 23 24 25 26 12 13 14 16 28 15 29 17 17 30 1.8197 1.8198 1.5115 1.4191 1.4669 0.9895 1.5155 1.307 1.5811 1.5496 1.5414 1.541 1.1024 1.1035 1.1056 1.1047 1.1049 1.106 1.1033 1.1016 1.1095 1.4743 1.4199 1.4185 1.403 1.0929 1.4057 1.0922 1.4086 1.4112 1.0924 -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 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 7 10 6 5 5 5 7 7 8 3 3 3 6 6 10 6 6 6 19 19 20 6 6 6 22 22 23 4 4 4 7 7 25 3 3 5 11 11 13 12 12 16 12 12 15 1 1 14 2 2 13 15 15 16 3 4 5 6 6 6 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 11 27 11 7 8 9 8 9 9 6 10 18 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 25 26 25 26 26 5 12 12 13 14 14 16 28 28 15 29 29 14 17 17 13 17 17 16 30 30 104.8835 109.5356 107.3581 103.7306 107.332 109.0973 110.2609 115.7459 110.1804 103.0384 106.2638 106.9486 118.3403 111.9766 109.3419 110.0909 110.433 110.8566 108.7424 108.118 108.5325 112.2054 111.2344 108.6406 109.9355 106.9468 107.6728 111.4707 105.0417 112.2726 108.3727 111.0599 108.3254 117.4104 115.9601 126.6236 118.9613 120.3264 120.7122 118.4629 119.4969 122.0402 118.4177 120.1054 121.4768 118.9888 118.4433 122.5679 119.1414 118.3042 122.5544 117.2845 121.3841 121.3315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 27 27 27 11 11 11 6 6 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 3 3 3 6 6 6 18 18 18 3 3 5 5 11 11 14 14 11 11 13 13 12 12 28 28 12 12 29 29 1 1 14 14 2 2 13 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 11 11 10 10 10 6 6 6 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 6 10 18 5 12 7 25 26 7 8 9 3 12 3 10 18 3 10 18 3 10 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 25 26 4 25 26 4 25 26 13 14 13 14 16 28 16 28 15 29 15 29 2 17 2 17 1 17 1 17 16 30 16 30 15 30 15 -16.4712 108.6383 -134.6448 8.8351 -171.9945 77.155 -165.6891 -48.1806 -14.1091 102.6148 -138.0129 3.8044 -175.2662 18.4681 -98.3732 133.0584 -96.1831 146.9757 18.4072 137.9237 21.0825 -107.486 57.575 177.6658 -62.009 169.9238 -69.9854 50.3398 -61.1008 58.9901 179.3152 63.5048 -172.8731 -54.5269 -52.9718 70.6503 -171.0036 -178.9059 -55.2838 63.0623 165.6862 50.5682 -68.307 -79.2036 165.6784 46.8032 50.5841 -64.534 176.5909 -178.7933 1.0871 0.289 -179.8306 179.9657 -0.0153 0.0857 -179.8952 -179.7759 0.0859 0.1025 179.9642 179.89 -0.1834 -0.1296 179.797 179.7894 -0.2074 -0.0704 179.9328 -179.8812 0.0829 0.1157 -179.9202 -179.9873 0.0485 0.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.0398999999998 AuxInfo=1/0/N:8,9,13,14,17,10,12,16,15,7,11,6,2,1,5,4,3/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,15.2/rA:30ClClOON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s6;s6;s6;s4s7;s3s5;s11;s12;s12;s1s14;s2s13;s15s16;s7;s8;s8;s8;s9;s9;s9;s10;s10;s4;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372008 0.000000 5.200637 6.383364 0.000000 8.501257 9.625228 3.654430 0.000000 6.418938 5.520836 2.287276 4.451033 0.000000 7.377009 7.017335 2.415073 3.215776 1.497504 0.000000 6.657906 7.484274 1.469850 2.424673 2.410575 1.583623 0.000000 8.270838 7.683059 3.449777 3.966988 2.470957 1.529976 2.554430 0.000000 8.386411 7.674352 3.550633 3.113528 2.464147 1.528879 2.609411 2.520548 0.000000 7.112401 8.366669 2.387196 1.429262 3.530584 2.664035 1.532262 3.789265 2.913332 0.000000 5.175517 5.168558 1.409445 4.571823 1.297280 2.292157 2.318339 3.329257 3.382675 3.368296 0.000000 3.990507 3.989966 2.418566 5.883323 2.512265 3.742486 3.677240 4.674605 4.731957 4.568083 1.469067 0.000000 4.512045 2.690582 3.713142 6.980344 3.007947 4.466971 4.798475 5.272020 5.286962 5.725495 2.480634 1.404173 0.000000 2.690353 4.510728 2.750291 6.282936 3.731446 4.723576 4.209507 5.662405 5.758083 4.895348 2.487530 1.404464 2.441172 0.000000 1.720365 3.976095 4.146443 7.648491 4.913586 6.039982 5.604358 6.937226 7.026810 6.245135 3.757607 2.408971 2.791681 1.396171 0.000000 3.976095 1.720236 4.826509 8.220347 4.401175 5.846225 6.051014 6.629643 6.654797 6.902823 3.753530 2.408754 1.397291 2.790493 2.392010 0.000000 2.689846 2.689084 5.033537 8.542987 5.216374 6.543541 6.419721 7.383616 7.442849 7.155920 4.283491 2.814434 2.446696 2.445788 1.398146 1.397433 0.000000 6.977372 8.115310 2.056536 2.679811 3.155189 2.251564 1.109132 2.566212 3.404987 2.190704 3.027550 4.290535 5.447822 4.677658 6.053232 6.655173 6.943426 0.000000 8.828238 7.537768 4.266421 4.859464 2.724460 2.178102 3.518762 1.099775 2.784417 4.699128 3.820634 5.042100 5.358861 6.190490 7.373836 6.706111 7.627104 3.650476 0.000000 9.077630 8.765075 4.065695 3.616258 3.438152 2.186211 2.875904 1.094927 2.784130 3.836113 4.222766 5.624745 6.315133 6.513401 7.835487 7.675584 8.374513 2.669182 1.772442 0.000000 7.833517 7.500668 3.359138 4.523117 2.739495 2.193342 2.766674 1.097385 3.489653 4.199447 3.292949 4.478530 5.122306 5.344532 6.570696 6.395606 7.053803 2.471514 1.756640 1.774159 0.000000 8.031911 7.378987 3.566029 3.308051 2.665298 2.193111 2.920807 3.485071 1.097791 2.859584 3.354445 4.534043 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6PZ 18 H 1S 2S 19 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|19 H 1S|2S|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 0.74382 1.22404 0.97441 1.00981 1.08895 0.92582 1.79981 1.78771 1.80142 0.22704 0.22796 0.22754 0.89189 0.73872 0.90546 0.86652 0.61918 0.93778 0.74382 1.22404 0.97440 1.00981 1.08896 0.92589 1.79728 1.79081 1.80086 0.22722 0.22773 0.22758 0.86003 0.77787 0.89833 0.81363 0.68438 0.92616 1.13237 0.85927 0.94713 0.91293 0.99707 1.14986 1.27837 0.20820 0.35048 0.45390 1.13231 0.85951 0.94479 0.89353 1.00666 1.13167 1.31826 0.26209 0.35575 0.51444 1.15978 0.83024 0.87907 0.79948 0.90220 1.09264 0.91600 -0.03087 0.27607 0.28114 1.17443 0.81389 0.73965 0.48860 0.80413 0.85226 0.89112 -0.00808 0.04534 0.01012 1.17450 0.81385 0.75023 0.57672 0.68830 0.89893 0.95229 0.02388 0.05318 0.19550 1.17423 0.81424 0.72836 0.69121 0.91972 0.91783 0.88741 0.20767 0.21503 0.17363 1.17422 0.81422 0.72656 0.70670 0.89511 0.93774 0.89079 0.16597 0.25361 0.16191 1.17438 0.81417 0.74756 0.61030 0.71445 0.95048 0.93918 0.05372 0.18175 0.17362 1.17452 0.81376 0.79594 0.30165 0.92706 0.79581 0.79439 -0.04156 0.17242 0.19374 1.17431 0.81384 0.75778 0.43209 0.89487 0.92718 0.80841 -0.09743 -0.26142 0.17939 1.17432 0.81395 0.74886 0.55832 0.90691 0.94175 0.78497 0.04179 0.20408 0.20301 1.17432 0.81396 0.74818 0.55508 0.91543 0.93328 0.78748 0.01163 0.18269 0.21312 1.17436 0.81395 0.75335 0.61044 0.93928 0.82797 0.83499 -0.03722 -0.04095 0.22832 1.17437 0.81395 0.75420 0.60135 0.91904 0.85213 0.83084 -0.03895 -0.03869 0.22880 1.17433 0.81402 0.75118 0.50967 0.95243 0.88600 0.79679 0.17919 -0.03071 0.18682 0.51371 0.22905 0.51025 0.25195 0.51297 0.26943 0.51296 0.25223 0.51214 0.24781 0.52136 0.29978 0.50887 0.23891 0.51180 0.24527 0.51710 0.28725 0.49171 0.18231 0.50550 0.19988 0.50555 0.19646 0.50816 0.21084 -1.5433 -1.1811 0.3297 1.9712 -113.0826 -120.7737 -112.9342 10.2419 -1.6144 0.9861 2.5142 -5.1768 2.6626 10.2419 -1.6144 0.9861 -94.4321 8.4308 -6.8180 -36.0265 -50.3630 7.6160 -52.4414 3.6552 -3.8451 3.6901 -6592.1451 -1836.8073 -432.2419 301.5401 -80.0413 17.6521 129.0176 -38.4799 144.6256 -1555.1635 -1167.8494 -385.0921 47.5627 -4.6275 -2.9891 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 0 261.0398999999998 AuxInfo=1/0/N:8,9,13,14,17,10,12,16,15,7,11,6,2,1,5,4,3/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,15.2/rA:30ClClOON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s6;s6;s6;s4s7;s3s5;s11;s12;s12;s1s14;s2s13;s15s16;s7;s8;s8;s8;s9;s9;s9;s10;s10;s4;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551319 0.000000 5.354952 6.525020 0.000000 8.678619 9.603882 3.750089 0.000000 6.522355 5.532866 2.330199 4.451095 0.000000 7.498056 7.044350 2.421292 3.329914 1.515457 0.000000 6.850116 7.584117 1.511464 2.486170 2.435961 1.581091 0.000000 8.151588 7.567944 3.284523 4.316613 2.469258 1.549645 2.568693 0.000000 8.705258 7.753329 3.721220 3.195125 2.490200 1.541417 2.644446 2.534843 0.000000 7.251269 8.282791 2.442059 1.466887 3.424813 2.680959 1.540957 3.921384 3.024298 0.000000 5.293638 5.276454 1.419108 4.563981 1.306995 2.277433 2.323846 3.186438 3.490801 3.269680 0.000000 4.103542 4.104794 2.453429 5.868218 2.486164 3.723731 3.706991 4.488597 4.848846 4.474797 1.474346 0.000000 4.632411 2.786892 3.753207 6.911265 2.947940 4.423892 4.809977 5.088144 5.334263 5.578266 2.493427 1.419904 0.000000 2.786871 4.632865 2.812373 6.342370 3.740431 4.743759 4.292397 5.475714 5.950261 4.896601 2.509560 1.418521 2.466921 0.000000 1.819728 4.083065 4.217865 7.700769 4.909143 6.055241 5.693256 6.735223 7.212743 6.242597 3.783409 2.426096 2.812697 1.405666 0.000000 4.084867 1.819835 4.878765 8.161611 4.348289 5.811944 6.081515 6.430515 6.723184 6.774909 3.771091 2.425549 1.402976 2.813057 2.407929 0.000000 2.781625 2.781822 5.105891 8.545033 5.193601 6.541630 6.490496 7.181559 7.582189 7.096975 4.313924 2.839650 2.467881 2.468176 1.408636 1.411169 0.000000 7.282098 8.384184 2.114560 2.666564 3.287206 2.240489 1.102431 2.596260 3.304313 2.171451 3.139117 4.451885 5.610115 4.879146 6.276256 6.844817 7.166910 0.000000 8.640494 7.324389 4.103017 5.188662 2.687797 2.189496 3.525998 1.103485 2.787805 4.803892 3.656770 4.805081 5.103635 5.950170 7.100535 6.424270 7.342098 3.685899 0.000000 9.003282 8.669854 3.930109 4.091246 3.443759 2.195457 2.896129 1.105608 2.776704 4.066840 4.112349 5.478237 6.161580 6.371969 7.679096 7.508315 8.212118 2.607016 1.795568 0.000000 7.532425 7.356371 3.039329 4.834403 2.736784 2.200194 2.741124 1.104736 3.502877 4.256850 3.056239 4.181057 4.878639 4.999148 6.217144 6.122463 6.735813 2.571602 1.787824 1.794224 0.000000 8.562420 7.705934 3.836050 2.983501 2.795758 2.210010 2.884475 3.515024 1.104920 2.738787 3.612714 4.853904 5.339600 5.888970 7.109449 6.669225 7.482460 3.731695 3.812492 3.796827 4.375941 0.000000 9.541997 8.829744 4.338725 2.937207 3.462142 2.198678 3.004768 2.757530 1.106022 3.262928 4.372859 5.796296 6.373115 6.813345 8.127875 7.768797 8.582315 3.355538 3.097670 2.539163 3.781191 1.810384 0.000000 9.135083 7.474756 4.439290 4.286059 2.667885 2.163416 3.566915 2.780139 1.103292 4.078321 3.892575 5.108179 5.309061 6.358670 7.522095 6.677818 7.697798 4.216689 2.577689 3.145154 3.789931 1.774477 1.783658 0.000000 6.808807 8.595012 2.571827 2.050382 4.157530 3.579348 2.158294 4.702956 4.110670 1.101618 3.674461 4.661776 5.905331 4.756600 6.055208 6.970019 7.072734 2.513414 5.657240 4.843717 4.831099 3.808175 4.327074 5.152392 0.000000 7.142940 7.752286 2.765931 2.148618 3.255524 2.876333 2.198724 4.343774 2.936540 1.109534 3.181191 4.242828 5.182204 4.774256 6.029282 6.346101 6.746467 3.101047 5.053052 4.654453 4.774913 2.296097 3.422613 3.867025 1.792549 0.000000 9.231491 9.594398 4.178823 0.989542 4.345460 3.165952 2.812411 4.153914 2.594425 2.025271 4.730969 6.090434 6.978086 6.755226 8.104273 8.283355 8.817226 3.121072 4.874696 3.894504 4.870653 2.365660 2.199036 3.620917 2.875056 2.359639 0.000000 5.725178 2.944584 4.097464 6.879915 2.623272 4.129854 4.861669 4.736372 4.839066 5.670895 2.693298 2.176823 1.092858 3.450784 3.905456 2.188494 3.463507 5.698315 4.550706 5.820460 4.705918 4.907270 5.900274 4.614629 6.185703 5.223794 6.793363 0.000000 2.933140 5.725027 2.444207 5.846588 4.037465 4.725723 3.928891 5.456268 5.982851 4.436407 2.730521 2.181563 3.454574 1.092165 2.184482 3.905210 3.458949 4.367390 6.109209 6.218507 4.934840 5.922108 6.722679 6.557767 4.095686 4.497207 6.395510 4.348517 0.000000 2.921524 2.919804 6.170971 9.599956 6.266291 7.629919 7.572527 8.243657 8.651901 8.144878 5.406334 3.932070 3.457111 3.458111 2.186410 2.188149 1.092421 8.233910 8.369783 9.280662 7.771335 8.529789 9.662371 8.735355 8.075129 7.771608 9.883304 4.368098 4.362867 0.000000 0.5511919 0.1852521 0.1485702 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= 203 203 203 203 203 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 46147 LenC2= 8011 LenP2D= 25728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.44D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 203 203 203 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1588.99429372131 -1589.05439957432 -0.060105853008 -1589.26012823734 -0.205728663018 -1589.20506829472 0.055059942621 -1589.31830738594 -0.113239091223 -1589.32495086731 -0.006643481367 -1589.32519294932 -0.000242082009 -1589.32524882399 -0.000055874671 -1589.32525171287 -0.000002888882 -1589.32543318154 -0.000181468667 -1589.32543344494 -0.000000263406 -1589.32543328751 0.000000157436 -1589.32543350694 -0.000000219432 -1589.32543352887 -0.000000021933 -1589.32543352970 -0.000000000826 -1589.32543352980 -0.000000000105 -1589.32543352983 -0.000000000026 -1589.32543353 17 1.584382051438e+03 -6.533070012764e+03 1.966182105180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.07190154e-01 -4.64694195e-01 1.29721987e-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 17 17 8 8 7 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 0.020458793 0.040512309 -0.010194746 0.026441795 -0.036421936 0.012799542 0.017160370 0.010814859 -0.004059828 -0.028759411 0.002398456 -0.001873331 0.006851260 -0.019630019 0.007182900 0.003200352 0.008253863 -0.005679373 -0.001009990 0.007231771 -0.001581105 0.001676122 -0.009375841 -0.003331947 0.002161048 -0.007627522 0.008191332 0.003606763 0.008963693 -0.004438779 -0.006862034 0.007424907 -0.003229848 -0.009830067 -0.005966636 0.000704012 -0.002803054 -0.008387070 0.002154626 -0.006303750 0.007774118 -0.002647669 -0.012428388 -0.023330525 0.005771669 -0.018000615 0.018963758 -0.007020082 0.005209183 0.001663739 -0.000047436 -0.005542087 -0.000960748 0.005136049 0.000250841 -0.002982711 0.002541079 -0.006566361 0.003227415 -0.000058122 0.003105277 0.003587258 -0.003110602 0.001594914 0.003706210 0.002257547 -0.004763124 -0.003701020 -0.000055139 -0.000507100 -0.002284444 -0.001919389 0.004894561 -0.005867011 0.001040682 0.007080480 -0.001381675 0.001421241 -0.001800881 0.003204748 -0.000036656 -0.000329232 0.001952388 -0.000593426 0.001045159 -0.001799156 0.000630070 0.000769174 0.000036818 0.000046730 0.040512309 0.009947507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1589.34240091933 -1589.34250256420 -0.000101644868 -1589.34250102458 0.000001539625 -1589.34257538242 -0.000074357848 -1589.34257354391 0.000001838513 -1589.34257577800 -0.000002234089 -1589.34257577345 0.000000004555 -1589.34257578811 -0.000000014667 -1589.34257578895 -0.000000000834 -1589.34257578904 -0.000000000095 -1589.34257578908 -0.000000000035 -1589.34257579 11 1.583546750428e+03 -6.496078494433e+03 1.948229224446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.25234 0.33227 0.59639 -0.26637 -0.81781 -0.52240 1.12133 -0.45427 0.07901 -0.40028 -0.08466 -0.04901 -0.89083 0.10434 -0.67242 -2.05639 -0.59296 1.67103 0.99701 0.22879 0.22612 0.00192 0.03108 0.22813 0.43741 -0.05352 0.23258 0.01034 -0.02164 0.09358 0.03546 -0.11750 0.22270 0.11780 0.65998 0.46326 1.15163 1.28197 0.13941 -0.00370 -2.53418 1.43555 1.11405 0.54261 0.37154 -0.14856 -0.16957 0.15946 0.17417 -1.45721 -0.21839 -0.13631 0.74035 0.23129 0.12107 0.06427 0.03199 0.19067 -0.24923 -0.04112 0.59268 -0.35586 -1.44366 -0.50310 -0.75998 -1.60578 0.65799 0.32510 0.18826 -0.02490 -0.27711 0.20744 -0.19932 -0.30995 -0.03050 -0.33998 -0.08387 1.04443 -1.02716 1.03416 -3.61632 0.14076 0.33498 1.26738 -1.79852 -0.39313 -0.04001 -0.09138 0.00009 0.00023 0.07693 0.00617 0.13196 0.00385 -0.36612 -0.00056 -0.09995 0.02053 0.14934 -0.00626 0.00071 0.02003 -0.10162 0.00054 0.00381 0.07886 0.01011 -0.07721 -0.00867 -0.00008 -0.00985 -0.07497 -0.00006 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 19 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|19 H 1S|2S|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 0.74384 1.22401 0.97472 1.01017 1.09023 0.92970 1.79862 1.78839 1.80040 0.22752 0.22845 0.22788 0.87207 0.74029 0.88920 0.87518 0.68989 0.93312 0.74384 1.22401 0.97472 1.01017 1.09025 0.92979 1.79718 1.79059 1.79964 0.22763 0.22827 0.22795 0.85371 0.76839 0.87941 0.84828 0.73145 0.91911 1.13245 0.85921 0.95212 0.92127 0.98400 1.16048 1.25242 0.21896 0.36817 0.43871 1.13236 0.85947 0.94766 0.90696 0.98834 1.15978 1.28587 0.27856 0.39376 0.48430 1.15988 0.83015 0.88493 0.82273 0.90126 1.05372 0.92770 0.00590 0.25735 0.27505 1.17447 0.81389 0.73731 0.51190 0.79784 0.85186 0.87917 -0.00220 0.03322 0.02088 1.17454 0.81385 0.75078 0.58408 0.68677 0.89502 0.93870 0.04914 0.04638 0.18470 1.17426 0.81424 0.72725 0.69994 0.92019 0.91352 0.87305 0.21713 0.21048 0.16006 1.17423 0.81428 0.72413 0.71586 0.89652 0.93060 0.88764 0.18413 0.25967 0.16938 1.17441 0.81418 0.74480 0.61599 0.70853 0.95015 0.92994 0.05410 0.18976 0.18481 1.17453 0.81377 0.79435 0.31007 0.91975 0.80498 0.78537 -0.05341 0.14560 0.19914 1.17434 0.81386 0.75582 0.46151 0.89181 0.90635 0.81467 -0.08991 -0.20361 0.14901 1.17435 0.81396 0.75111 0.56305 0.90586 0.92467 0.79214 0.02722 0.20025 0.20185 1.17434 0.81398 0.75004 0.56087 0.90967 0.91777 0.79685 0.01233 0.18297 0.21383 1.17449 0.81396 0.74944 0.64883 0.91488 0.79731 0.82394 -0.05405 -0.00459 0.20295 1.17449 0.81396 0.74933 0.64660 0.90336 0.81567 0.81726 -0.05633 -0.00614 0.20553 1.17436 0.81405 0.75334 0.52358 0.95675 0.86776 0.79752 0.18028 -0.01562 0.17010 0.51455 0.22781 0.50824 0.25468 0.50921 0.27571 0.51031 0.25500 0.51164 0.26315 0.51061 0.28425 0.50697 0.24100 0.51386 0.23687 0.51354 0.28342 0.48909 0.15802 0.50521 0.19397 0.50625 0.19674 0.50645 0.20818 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 Cl Cl O O N 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 -0.043683 -0.044385 -0.287801 -0.437071 -0.118672 0.181661 -0.123951 -0.710107 -0.756455 -0.366676 0.105855 0.326158 -0.354459 -0.332656 -0.067171 -0.063733 -0.222112 0.257634 0.237082 0.215082 0.234684 0.225218 0.205139 0.252029 0.249275 0.203036 0.352891 0.300812 0.297007 0.285368 0.00000 -9.00055587e-01 -4.76344817e-01 1.07856561e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2877 -1.2107 0.2741 2.6028 -113.2565 -121.7087 -113.8768 9.8497 -1.6538 1.7017 3.0242 -5.4280 2.4039 9.8497 -1.6538 1.7017 -114.8100 2.9655 -4.8115 -37.8042 -48.7920 7.9942 -57.1542 3.7967 -5.8552 7.5035 -6553.5433 -1840.5936 -577.9073 271.2550 -44.3743 29.1579 187.0113 -3.6052 208.8130 -1580.6340 -1181.8627 -409.6071 67.9368 19.4575 -6.4544 0 -1589.3425758 8.965E-9 1.928E-5 2.2483945,-4.0356147,1.7872202,7.3229817,-1.2295629,1.2651607 C01 [X(C12H13Cl2N1O2)] -0.9000556 -0.4763448 0.1078566 @ 0.000009247 0.000014442 0.000005944 0.000007441 -0.000014960 -0.000004080 0.000012720 0.000078603 -0.000002658 0.000058560 0.000038707 0.000014870 -0.000002844 -0.000012323 0.000016299 0.000010608 0.000008973 -0.000055301 -0.000009301 -0.000023887 0.000034206 0.000009922 -0.000003900 -0.000000351 0.000013607 0.000002129 0.000038643 -0.000066461 -0.000009467 0.000011777 -0.000026603 -0.000039044 -0.000009149 0.000014449 0.000006926 0.000002209 0.000006626 -0.000003898 -0.000001506 0.000007860 0.000001568 0.000006815 -0.000019261 -0.000036145 0.000018508 -0.000020304 0.000030152 -0.000019972 -0.000004169 -0.000001898 0.000000730 0.000010938 -0.000016806 -0.000011510 -0.000000784 0.000008530 -0.000007264 -0.000000740 0.000009439 -0.000003163 -0.000004067 0.000012852 -0.000004322 0.000005271 -0.000003629 -0.000016628 -0.000004424 -0.000005670 -0.000004585 -0.000012006 -0.000009839 -0.000014885 -0.000007511 -0.000001129 0.000004798 0.000005482 -0.000015423 0.000011251 0.000010460 -0.000013933 -0.000010433 -0.000004149 -0.000004161 -0.000006864 -0.000003785 0.000004876 0.000005705 0.000003221 -0.000001085 0.000000918 261.0398999999998 AuxInfo=1/0/N:8,9,13,14,17,10,12,16,15,7,11,6,2,1,5,4,3/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,15.2/rA:30ClClOON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s6;s6;s6;s4s7;s3s5;s11;s12;s12;s1s14;s2s13;s15s16;s7;s8;s8;s8;s9;s9;s9;s10;s10;s4;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000186137 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.0398999999998 0 1 AuxInfo=1/0/N:8,9,13,14,17,10,12,16,15,7,11,6,2,1,5,4,3/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,15.2/rA:30ClClOON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s6;s6;s6;s4s7;s3s5;s11;s12;s12;s1s14;s2s13;s15s16;s7;s8;s8;s8;s9;s9;s9;s10;s10;s4;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17658.inp" -scrdir="/scratch/" chk=000186137-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 000186137 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 35 35 16 16 14 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 34.9688527 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 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 3 0 0 2 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 (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| 0.000173 0.000047 0.096461 0.025760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.088751e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1374.9599634856 212 484 212 71 71 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 30 30 30 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 0 261.0398999999998 AuxInfo=1/0/N:8,9,13,14,17,10,12,16,15,7,11,6,2,1,5,4,3/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,15.2/rA:30ClClOON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s6;s6;s6;s4s7;s3s5;s11;s12;s12;s1s14;s2s13;s15s16;s7;s8;s8;s8;s9;s9;s9;s10;s10;s4;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551318 0.000000 5.354951 6.525020 0.000000 8.678619 9.603882 3.750088 0.000000 6.522355 5.532866 2.330199 4.451095 0.000000 7.498055 7.044350 2.421292 3.329914 1.515457 0.000000 6.850116 7.584117 1.511464 2.486169 2.435961 1.581091 0.000000 8.151586 7.567943 3.284522 4.316613 2.469258 1.549644 2.568693 0.000000 8.705258 7.753329 3.721220 3.195124 2.490200 1.541418 2.644446 2.534843 0.000000 7.251269 8.282791 2.442059 1.466886 3.424813 2.680959 1.540957 3.921384 3.024297 0.000000 5.293638 5.276453 1.419109 4.563981 1.306995 2.277433 2.323847 3.186438 3.490801 3.269681 0.000000 4.103541 4.104793 2.453429 5.868218 2.486165 3.723732 3.706991 4.488597 4.848847 4.474798 1.474346 0.000000 4.632411 2.786893 3.753207 6.911264 2.947940 4.423891 4.809977 5.088143 5.334263 5.578265 2.493426 1.419904 0.000000 2.786870 4.632865 2.812373 6.342370 3.740432 4.743759 4.292398 5.475714 5.950261 4.896601 2.509560 1.418521 2.466921 0.000000 1.819728 4.083065 4.217865 7.700768 4.909144 6.055241 5.693256 6.735222 7.212743 6.242597 3.783409 2.426096 2.812697 1.405666 0.000000 4.084867 1.819835 4.878765 8.161611 4.348289 5.811944 6.081515 6.430515 6.723185 6.774909 3.771091 2.425549 1.402976 2.813057 2.407929 0.000000 2.781626 2.781822 5.105892 8.545032 5.193601 6.541630 6.490497 7.181559 7.582189 7.096975 4.313923 2.839649 2.467882 2.468176 1.408637 1.411169 0.000000 7.282098 8.384184 2.114561 2.666564 3.287206 2.240489 1.102431 2.596259 3.304313 2.171451 3.139118 4.451886 5.610115 4.879146 6.276256 6.844818 7.166910 0.000000 8.640494 7.324389 4.103018 5.188662 2.687797 2.189496 3.525999 1.103485 2.787806 4.803892 3.656770 4.805082 5.103634 5.950171 7.100535 6.424270 7.342098 3.685899 0.000000 9.003281 8.669854 3.930109 4.091246 3.443759 2.195457 2.896129 1.105608 2.776704 4.066841 4.112350 5.478237 6.161580 6.371970 7.679096 7.508315 8.212119 2.607016 1.795568 0.000000 7.532424 7.356370 3.039329 4.834403 2.736783 2.200193 2.741124 1.104736 3.502877 4.256850 3.056238 4.181057 4.878638 4.999148 6.217143 6.122463 6.735813 2.571602 1.787824 1.794224 0.000000 8.562420 7.705935 3.836050 2.983500 2.795758 2.210010 2.884475 3.515023 1.104919 2.738787 3.612714 4.853904 5.339599 5.888971 7.109449 6.669225 7.482461 3.731695 3.812492 3.796827 4.375940 0.000000 9.541997 8.829744 4.338725 2.937207 3.462142 2.198678 3.004768 2.757530 1.106022 3.262928 4.372860 5.796297 6.373115 6.813346 8.127875 7.768798 8.582315 3.355538 3.097670 2.539163 3.781191 1.810384 0.000000 9.135083 7.474756 4.439291 4.286059 2.667885 2.163417 3.566915 2.780139 1.103293 4.078321 3.892575 5.108180 5.309061 6.358671 7.522095 6.677819 7.697798 4.216690 2.577689 3.145154 3.789931 1.774477 1.783658 0.000000 6.808807 8.595011 2.571826 2.050382 4.157530 3.579348 2.158293 4.702955 4.110669 1.101618 3.674461 4.661776 5.905330 4.756600 6.055207 6.970019 7.072734 2.513414 5.657240 4.843717 4.831098 3.808174 4.327074 5.152392 0.000000 7.142939 7.752285 2.765930 2.148618 3.255523 2.876333 2.198723 4.343773 2.936540 1.109534 3.181190 4.242828 5.182203 4.774256 6.029281 6.346100 6.746467 3.101047 5.053052 4.654453 4.774912 2.296097 3.422613 3.867025 1.792549 0.000000 9.231490 9.594398 4.178823 0.989542 4.345460 3.165952 2.812411 4.153914 2.594425 2.025271 4.730969 6.090434 6.978085 6.755226 8.104273 8.283355 8.817226 3.121072 4.874696 3.894504 4.870653 2.365660 2.199036 3.620917 2.875057 2.359640 0.000000 5.725177 2.944584 4.097464 6.879914 2.623272 4.129854 4.861670 4.736372 4.839066 5.670895 2.693297 2.176823 1.092857 3.450784 3.905456 2.188494 3.463506 5.698315 4.550706 5.820461 4.705918 4.907270 5.900274 4.614630 6.185702 5.223794 6.793363 0.000000 2.933139 5.725026 2.444207 5.846588 4.037465 4.725723 3.928891 5.456268 5.982851 4.436408 2.730522 2.181563 3.454574 1.092165 2.184481 3.905210 3.458949 4.367391 6.109209 6.218507 4.934840 5.922108 6.722679 6.557768 4.095686 4.497207 6.395510 4.348517 0.000000 2.921525 2.919804 6.170972 9.599956 6.266291 7.629919 7.572528 8.243657 8.651901 8.144878 5.406334 3.932070 3.457111 3.458111 2.186411 2.188149 1.092421 8.233911 8.369783 9.280662 7.771335 8.529790 9.662371 8.735356 8.075129 7.771608 9.883304 4.368097 4.362867 0.000000 C12H13Cl2NO2 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 0 261.0398999999998 AuxInfo=1/0/N:8,9,13,14,17,10,12,16,15,7,11,6,2,1,5,4,3/E:(1,2)(3,4)(8,9)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,15.2/rA:30ClClOON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s6;s6;s6;s4s7;s3s5;s11;s12;s12;s1s14;s2s13;s15s16;s7;s8;s8;s8;s9;s9;s9;s10;s10;s4;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5511919 0.1852521 0.1485702 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= 9316 NPrTT= 46147 LenC2= 8011 LenP2D= 25728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.44D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 203 203 203 203 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1589.03407261098 -1589.07766934371 -0.043596732728 -1589.26764373827 -0.189974394558 -1589.19743241305 0.070211325218 -1589.33387741511 -0.136445002059 -1589.34190267326 -0.008025258154 -1589.34222375913 -0.000321085867 -1589.34228433561 -0.000060576484 -1589.34228567963 -0.000001344018 -1589.34253831865 -0.000252639025 -1589.34253841323 -0.000000094581 -1589.34253830313 0.000000110108 -1589.34253861206 -0.000000308935 -1589.34253865697 -0.000000044912 -1589.34253865935 -0.000000002379 -1589.34253865959 -0.000000000238 -1589.34253865962 -0.000000000027 -1589.34253866 17 1.583546824133e+03 -6.496078728213e+03 1.948229401934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735039. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.08D-14 1.08D-09 XBig12= 3.90D+02 8.96D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.08D-14 1.08D-09 XBig12= 1.24D+02 2.09D+00. 90 vectors produced by pass 2 Test12= 1.08D-14 1.08D-09 XBig12= 8.40D-01 1.67D-01. 90 vectors produced by pass 3 Test12= 1.08D-14 1.08D-09 XBig12= 1.09D-03 4.86D-03. 65 vectors produced by pass 4 Test12= 1.08D-14 1.08D-09 XBig12= 1.77D-07 5.02D-05. 10 vectors produced by pass 5 Test12= 1.08D-14 1.08D-09 XBig12= 3.00D-11 4.15D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.08D-09 XBig12= 4.99D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.971 -8.988 181.027 6.592 5.467 91.974 371.144 -27.265 369.216 14.139 23.225 139.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1782.600S Mon Oct 9 23:56:52 2017 -100.71675 -100.71625 -18.81244 -18.77541 -14.00616 -10.00634 -9.98906 -9.98882 -9.97283 -9.96610 -9.95974 -9.95626 -9.94537 -9.93867 -9.93766 -9.90887 -9.90090 -9.19573 -9.19523 -7.02165 -7.02115 -7.00771 -7.00730 -7.00721 -7.00679 -1.00305 -0.94230 -0.84848 -0.83900 -0.80259 -0.77725 -0.74575 -0.70651 -0.68739 -0.67812 -0.64207 -0.62021 -0.58092 -0.56383 -0.53247 -0.51934 -0.48727 -0.48065 -0.45533 -0.45121 -0.42582 -0.42093 -0.41787 -0.40605 -0.40488 -0.39427 -0.38406 -0.37909 -0.37152 -0.36125 -0.35444 -0.34819 -0.34169 -0.33508 -0.32593 -0.32491 -0.30602 -0.29073 -0.28582 -0.28477 -0.27886 -0.25505 -0.24103 -0.23990 -0.23634 -0.22130 -0.09795 -0.06498 -0.04544 -0.00864 -0.00555 0.00466 0.04707 0.07406 0.08313 0.08902 0.09590 0.10044 0.10818 0.11392 0.11996 0.12545 0.13306 0.14165 0.14584 0.15114 0.16609 0.16821 0.17536 0.18299 0.19106 0.19812 0.19904 0.20973 0.21544 0.23520 0.25024 0.25051 0.25958 0.26846 0.27291 0.28926 0.29564 0.30485 0.31020 0.32051 0.32533 0.32562 0.32799 0.33816 0.34289 0.35020 0.35811 0.36583 0.38148 0.38465 0.38733 0.39142 0.39448 0.41280 0.41961 0.42968 0.44186 0.45103 0.46193 0.46351 0.47873 0.48959 0.50786 0.52260 0.54454 0.56782 0.57591 0.58421 0.59459 0.62113 0.62537 0.63449 0.64918 0.66243 0.67421 0.68031 0.69520 0.69554 0.73175 0.76187 0.77607 0.79527 0.80746 0.84557 0.85123 0.87114 0.89046 0.90510 0.91084 0.93395 0.95139 0.97175 0.98113 0.99232 1.00350 1.02299 1.05673 1.07031 1.08440 1.10398 1.11492 1.12200 1.13511 1.14008 1.14369 1.17420 1.21594 1.22911 1.25630 1.26821 1.33581 1.38222 1.41272 1.48086 1.65983 1.79713 5.85779 5.86772 5.88628 5.89536 5.89887 5.90612 8.76722 8.83774 22.25229 22.45092 22.47777 22.49235 22.56629 22.59233 22.61144 22.63245 22.64706 22.66617 22.66961 22.75615 31.55673 41.47352 41.54014 217.66353 217.74752 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 Cl Cl O O N 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 -0.043714 -0.044380 -0.287829 -0.437071 -0.118693 0.181739 -0.123987 -0.710170 -0.756410 -0.366702 0.105953 0.326217 -0.354485 -0.332752 -0.067175 -0.063746 -0.222133 0.257632 0.237092 0.215086 0.234687 0.225216 0.205123 0.252017 0.249283 0.203056 0.352887 0.300820 0.297062 0.285376 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 Cl Cl O O N C C C C C C C C C C C C -0.043714 -0.044380 -0.287829 -0.084185 -0.118693 0.181739 0.133645 -0.023305 -0.074053 0.085638 0.105953 0.326217 -0.053666 -0.035689 -0.067175 -0.063746 0.063243 0.00000 8.99266609e-01 -4.88735240e-01 3.69177149e-02 2.29970910e+02 -8.98837555e+00 1.81026584e+02 6.59180078e+00 5.46665990e+00 9.19739170e+01 -8.4032 -5.1938 -2.2642 0.0004 0.0020 0.0022 22.3584 45.0416 64.8455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1440 45.0283 64.8449 76.8666 129.5202 142.2810 157.1844 191.0956 202.6316 218.4272 228.0958 231.8049 251.0859 266.4750 269.8892 329.8196 333.4970 373.9756 383.5329 402.1524 408.4170 436.2408 483.8629 517.4373 519.3924 544.6398 608.2264 653.8807 699.2576 730.1958 752.1795 753.4294 841.4324 864.9577 869.7424 901.5753 911.9357 920.1769 932.3091 955.4333 970.9305 979.6180 990.1243 1001.7027 1049.0409 1092.1241 1094.9409 1105.5834 1124.9900 1169.3388 1195.4710 1223.2042 1249.7466 1253.3041 1282.1888 1308.2186 1341.9001 1369.6109 1374.4842 1378.5386 1393.1967 1406.0830 1433.1839 1456.2542 1464.7246 1472.4127 1480.8656 1493.1480 1560.5852 1590.8656 1614.6422 2980.7673 2981.5738 2984.5912 3070.3061 3076.9282 3083.0623 3089.7966 3094.7027 3098.3603 3182.4501 3185.7300 3189.6009 3579.6965 5.6454 7.0016 5.3346 5.6870 4.3681 5.6379 14.7849 4.4738 4.5911 1.3106 2.5114 2.4606 2.1234 6.7418 1.5347 1.2187 2.6892 7.8528 3.8531 3.2932 7.9759 4.4308 3.8980 5.4041 4.6522 4.0611 4.4755 3.9487 3.5311 5.7855 3.5656 10.1463 3.5991 7.9211 1.4547 7.2242 1.4312 1.4187 1.5990 2.1041 2.4032 6.3796 1.4755 1.7986 3.9647 2.3776 1.6345 2.0543 1.3636 2.1259 2.2854 2.0908 1.2079 1.6677 3.6912 1.3931 1.2704 1.2388 1.2098 9.7644 1.2187 3.0099 3.8028 1.0494 1.0619 1.0638 1.0599 1.0519 7.6261 9.1445 8.9534 1.0659 1.0375 1.0357 1.0876 1.1000 1.1001 1.0980 1.0975 1.0993 1.0932 1.0938 1.0938 1.0660 0.0016 0.0084 0.0132 0.0198 0.0432 0.0672 0.2152 0.0963 0.1111 0.0368 0.0770 0.0779 0.0789 0.2821 0.0659 0.0781 0.1762 0.6471 0.3339 0.3138 0.7839 0.4968 0.5377 0.8525 0.7394 0.7098 0.9755 0.9947 1.0173 1.8175 1.1886 3.3935 1.5014 3.4916 0.6483 3.4598 0.7013 0.7077 0.8189 1.1317 1.3348 3.6071 0.8523 1.0633 2.5706 1.6709 1.1546 1.4794 1.0168 1.7127 1.9244 1.8432 1.1115 1.5434 3.5754 1.4047 1.3479 1.3692 1.3466 10.9329 1.3937 3.5061 4.6021 1.3112 1.3423 1.3588 1.3695 1.3817 10.9428 13.6358 13.7528 5.5800 5.4341 5.4358 6.0408 6.1359 6.1610 6.1758 6.1930 6.2175 6.5233 6.5403 6.5562 8.0483 0.1843 0.0026 0.5375 0.7203 2.9128 1.8043 0.8708 0.4045 0.0104 5.9277 9.9446 4.3221 13.3528 0.0295 10.5881 116.8114 15.0209 3.7581 1.1349 6.5980 6.1481 0.4560 6.4599 0.4089 6.1558 6.2896 2.5488 3.5059 25.2394 23.6612 12.4227 100.9438 25.0261 9.3613 27.8187 89.9807 13.3605 11.3103 2.2711 22.3588 134.9222 1.8491 1.2299 5.9684 22.8424 0.6421 8.3479 5.4600 23.5100 62.4592 15.5025 3.3008 2.1756 31.6757 138.9303 11.1445 9.8458 13.7861 23.0779 1.3788 12.5417 61.2421 43.6493 2.0245 0.5356 9.1048 13.9376 15.4561 147.9662 98.4946 14.7219 30.1588 32.0749 23.7894 9.3360 23.8660 40.4102 13.7583 8.5406 31.8303 3.7356 1.6847 1.6358 5.9870 17 17 8 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