Gaussian 09 GINC-KIMIK2074 CBGUSER 000153699 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 317.0600999999998 0 1 AuxInfo=1/0/N:21,19,12,13,17,18,11,20,9,8,16,10,14,15,2,1,7,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32ClClOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5;;s3;s7s8;s8s9;s9;s10s12;s3;s4s6s8;s1s14;s14;s16;s17;s2s18s19;s4;s11;s12;s13;s17;s7;s18;s19;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18084.inp" -scrdir="/scratch/" chk=000153699.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000153699 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 11 12 12 13 14 14 16 17 17 18 18 19 19 21 21 21 16 20 9 14 15 21 7 32 15 10 26 10 11 15 11 12 13 22 13 23 24 16 17 18 19 25 20 27 20 28 29 30 31 1.7251 1.721 1.3613 1.3847 1.3668 1.4316 1.3709 0.9723 1.2362 1.4126 1.0114 1.3949 1.3949 1.4578 1.3949 1.3948 1.3948 1.087 1.395 1.0866 1.0867 1.3839 1.3847 1.3947 1.3948 1.0862 1.3949 1.0881 1.3949 1.0869 1.0939 1.0932 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 15 7 5 5 10 10 10 11 3 3 11 7 7 8 8 8 9 9 9 13 10 10 12 3 3 16 4 4 6 1 1 14 14 14 19 16 16 20 17 17 20 2 2 18 4 4 4 29 29 30 3 4 5 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 20 20 20 21 21 21 21 21 21 14 21 32 10 26 26 11 15 15 11 12 12 8 13 13 9 22 22 13 23 23 12 24 24 16 17 17 6 8 8 14 18 18 19 25 25 20 27 27 20 28 28 18 19 19 29 30 31 30 31 31 117.693 116.7375 101.8697 122.3992 116.6908 120.9073 119.9984 121.2949 118.7068 120.011 119.983 120.006 120.8845 119.1123 120.0032 119.9959 120.2217 119.7451 120.002 120.3095 119.6885 119.9945 121.6038 118.4016 120.4863 117.9643 121.5494 124.2505 111.4471 124.3024 121.7225 119.0451 119.2324 119.2125 121.6084 119.175 120.006 120.0722 119.9218 120.0036 119.1894 120.8068 120.0399 119.964 119.9961 110.1584 108.1394 110.1564 108.8077 110.7033 108.8138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 21 21 15 15 15 32 32 5 5 26 26 11 11 15 15 10 10 15 15 10 10 11 11 3 3 12 12 3 3 11 11 7 7 8 8 9 9 23 23 3 3 17 17 3 3 16 16 1 1 14 14 14 14 25 25 16 16 27 27 17 17 28 28 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 14 14 15 15 21 21 21 7 7 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 12 16 17 6 8 29 30 31 10 26 8 13 8 13 7 13 7 13 9 22 9 22 4 6 4 6 8 22 8 22 13 23 13 23 12 24 12 24 10 24 10 24 1 18 1 18 19 25 19 25 20 27 20 27 20 28 20 28 2 19 2 19 2 18 2 18 44.9768 -134.9999 -120.0061 60.0382 -0.0027 -179.949 -61.2501 179.9562 61.1562 114.4898 -66.1041 178.7538 -1.2647 -0.6278 179.3536 179.9763 -0.005 -0.0365 179.9822 -0.004 177.767 -179.9915 -2.2205 149.9583 -29.988 -30.0544 149.9994 -179.9702 2.2481 0.0064 -177.7753 179.9768 0.0178 0.0002 -179.9589 -179.9701 -0.0298 0.0116 179.9518 -0.0092 -179.9513 179.9501 0.008 0.0324 -179.96 179.9865 -0.0059 179.952 0.692 -0.0033 -179.2633 -179.9776 -0.0034 0.015 179.9892 0.0033 -179.8365 179.2815 -0.5584 179.9297 -0.0151 -0.0445 -179.9893 -179.939 0.0058 -0.1018 179.8431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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= 12246 NPrTT= 61897 LenC2= 10274 LenP2D= 32320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.54D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00962 0.01044 0.01283 0.01494 0.01791 0.01922 0.02026 0.02105 0.02135 0.02155 0.02156 0.02157 0.02157 0.02158 0.02160 0.02164 0.02168 0.02189 0.02203 0.02223 0.02234 0.02265 0.02293 0.02749 0.03641 0.05956 0.10331 0.10759 0.14568 0.15230 0.15921 0.15986 0.15999 0.16004 0.16016 0.16025 0.16053 0.16128 0.17320 0.20209 0.22387 0.22491 0.23290 0.23567 0.24039 0.24423 0.24692 0.24792 0.24971 0.24985 0.25034 0.25181 0.25366 0.25624 0.28575 0.33088 0.33338 0.34359 0.34399 0.34519 0.35063 0.35179 0.35200 0.35214 0.35256 0.35526 0.37191 0.37867 0.40303 0.41195 0.42376 0.42640 0.43329 0.44169 0.45542 0.45742 0.46454 0.46489 0.46537 0.47083 0.47332 0.48525 0.49470 0.50349 0.52096 0.53744 0.55358 0.74517 0.86967 RFO step: Lambda=-4.02716642D-07. 1 2 3 0.00183240 0.00000239 0.00000000 0.00000183 0.00000062 0.00000062 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 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 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 3.42118 3.44258 2.69484 2.65040 2.63141 2.80001 2.75498 1.88081 2.40247 2.63570 1.95551 2.72825 2.68740 2.78517 2.64589 2.67570 2.69637 2.06549 2.64792 2.06760 2.06340 2.67873 2.67649 2.65967 2.66604 2.06668 2.66121 2.06460 2.66002 2.06587 2.08386 2.07639 2.08376 2.10588 2.01971 1.81707 2.02117 1.98648 2.04424 2.08771 2.09454 2.10028 2.13966 2.03131 2.10654 2.10004 2.10990 2.07235 2.09681 2.06767 2.11852 2.09552 2.07637 2.11124 2.10653 2.07045 2.10602 2.04359 2.16298 2.07473 2.12003 1.97806 2.18504 2.08940 2.07660 2.11718 2.10521 2.08695 2.09099 2.06722 2.10007 2.11589 2.07710 2.10051 2.10555 2.07346 2.08483 2.12489 1.92348 1.82601 1.92533 1.93975 1.90601 1.94238 0.86256 -2.39269 -2.77998 0.42862 -0.00869 3.12143 -1.09103 3.10561 1.01501 2.03839 -1.79982 2.79432 -0.39319 0.37292 -2.81458 3.06357 -0.03309 -0.11678 3.06974 0.00075 3.12201 -3.10195 0.01930 3.13500 -0.01857 -0.04563 3.08399 3.05402 -0.06663 0.03087 -3.08979 -3.05974 0.07034 -0.02951 3.10058 -3.06161 0.10021 0.03479 -3.08658 -0.00397 3.11698 -3.13383 -0.01287 0.05655 -3.08433 3.13466 -0.00622 3.08223 -0.05159 0.00876 -3.12506 3.14142 0.00406 -0.00088 -3.13824 -0.00417 -3.13805 3.12963 -0.00425 -3.13526 0.00569 0.00205 -3.14018 3.13775 -0.00320 -0.01158 3.13066 0.00006 -0.00003 -0.00021 -0.00006 0.00006 -0.00002 -0.00009 0.00008 0.00003 0.00007 0.00002 0.00008 0.00001 0.00007 0.00002 0.00010 0.00010 0.00002 -0.00002 0.00002 0.00000 0.00017 0.00000 -0.00004 0.00002 0.00002 0.00005 0.00003 0.00003 0.00002 0.00003 0.00001 0.00003 0.00006 0.00000 0.00010 0.00005 0.00000 -0.00002 0.00004 0.00001 -0.00005 0.00003 -0.00001 -0.00003 0.00006 0.00000 -0.00006 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00004 -0.00001 -0.00003 0.00004 -0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00005 -0.00002 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 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 -0.00016 -0.00036 -0.00046 -0.00022 -0.00004 -0.00020 -0.00095 0.00014 0.00002 -0.00008 -0.00002 -0.00004 0.00008 0.00036 0.00005 0.00025 0.00019 0.00005 -0.00003 0.00005 0.00004 0.00039 -0.00001 -0.00002 0.00004 0.00004 0.00012 0.00011 0.00011 0.00007 0.00009 0.00006 0.00010 0.00019 0.00006 0.00074 0.00042 0.00060 0.00013 0.00008 0.00001 -0.00009 0.00009 0.00003 -0.00008 0.00018 -0.00014 -0.00004 0.00000 0.00007 -0.00007 0.00005 -0.00008 0.00003 -0.00001 0.00003 -0.00002 -0.00004 0.00010 -0.00004 -0.00005 -0.00006 0.00011 0.00005 0.00015 -0.00020 0.00008 -0.00003 -0.00005 0.00032 -0.00026 -0.00006 0.00011 -0.00010 -0.00001 0.00011 0.00017 -0.00028 0.00012 0.00008 0.00007 0.00001 -0.00023 -0.00002 -0.00142 -0.00096 -0.00040 -0.00069 -0.00002 -0.00037 0.00031 0.00019 0.00014 -0.00328 -0.00176 0.00154 0.00153 -0.00023 -0.00024 0.00011 0.00012 0.00040 0.00041 -0.00005 -0.00013 -0.00035 -0.00043 -0.00050 -0.00087 -0.00021 -0.00057 0.00042 0.00050 -0.00007 0.00001 -0.00034 -0.00069 0.00012 -0.00023 -0.00006 0.00017 -0.00007 0.00017 -0.00005 -0.00029 0.00031 0.00007 -0.00037 -0.00035 -0.00009 -0.00007 0.00039 0.00048 0.00009 0.00018 -0.00001 -0.00005 -0.00004 -0.00007 -0.00001 -0.00008 -0.00010 -0.00016 0.00015 0.00012 0.00019 0.00016 -0.00012 -0.00010 -0.00006 -0.00003 0.00019 0.00006 -0.00009 0.00000 0.00011 0.00003 -0.00015 0.00004 0.00003 0.00004 0.00000 0.00013 -0.00006 -0.00019 -0.00002 0.00001 0.00011 0.00001 -0.00003 0.00000 -0.00004 0.00006 -0.00003 -0.00009 0.00001 0.00001 0.00002 -0.00001 -0.00006 -0.00001 0.00001 -0.00003 0.00000 0.00017 -0.00003 0.00009 0.00052 0.00012 0.00043 0.00013 -0.00011 -0.00002 0.00007 -0.00001 -0.00010 -0.00001 0.00021 -0.00019 0.00002 -0.00003 0.00001 0.00011 -0.00013 0.00002 0.00003 -0.00009 0.00006 -0.00003 0.00012 -0.00010 0.00011 -0.00007 -0.00004 -0.00013 0.00005 0.00008 0.00005 -0.00007 0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00006 0.00001 0.00001 -0.00004 0.00005 0.00005 -0.00009 0.00004 0.00148 0.00107 -0.00096 -0.00091 -0.00056 -0.00025 0.00030 0.00025 0.00021 -0.00234 -0.00080 0.00100 0.00118 -0.00047 -0.00028 0.00039 0.00021 0.00036 0.00017 -0.00016 0.00001 -0.00012 0.00005 -0.00125 -0.00092 -0.00128 -0.00095 -0.00042 -0.00060 -0.00001 -0.00018 0.00050 0.00051 0.00012 0.00012 -0.00028 -0.00042 -0.00009 -0.00023 -0.00007 0.00007 -0.00007 0.00007 0.00000 0.00004 -0.00004 0.00000 -0.00010 -0.00003 -0.00005 0.00002 0.00010 0.00001 0.00006 -0.00003 0.00004 0.00004 -0.00003 -0.00003 -0.00006 -0.00007 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00003 -0.00030 -0.00055 -0.00022 0.00007 -0.00017 -0.00110 0.00018 0.00005 -0.00004 -0.00002 0.00008 0.00003 0.00017 0.00003 0.00026 0.00030 0.00005 -0.00007 0.00006 0.00000 0.00045 -0.00004 -0.00011 0.00006 0.00005 0.00013 0.00009 0.00005 0.00006 0.00010 0.00003 0.00010 0.00036 0.00003 0.00083 0.00094 0.00072 0.00055 0.00022 -0.00010 -0.00011 0.00016 0.00002 -0.00018 0.00017 0.00007 -0.00023 0.00002 0.00004 -0.00006 0.00016 -0.00021 0.00005 0.00002 -0.00006 0.00004 -0.00007 0.00022 -0.00014 0.00006 -0.00012 0.00007 -0.00008 0.00020 -0.00012 0.00013 -0.00010 -0.00003 0.00030 -0.00022 -0.00007 0.00010 -0.00010 0.00000 0.00004 0.00023 -0.00027 0.00012 0.00004 0.00012 0.00006 -0.00032 0.00001 0.00006 0.00011 -0.00136 -0.00160 -0.00058 -0.00062 0.00060 0.00045 0.00035 -0.00562 -0.00256 0.00254 0.00272 -0.00069 -0.00052 0.00050 0.00032 0.00076 0.00058 -0.00021 -0.00012 -0.00047 -0.00038 -0.00175 -0.00179 -0.00148 -0.00152 0.00000 -0.00010 -0.00007 -0.00017 0.00016 -0.00019 0.00024 -0.00011 -0.00034 -0.00025 -0.00016 -0.00006 -0.00012 -0.00022 0.00024 0.00014 -0.00037 -0.00031 -0.00013 -0.00007 0.00029 0.00044 0.00004 0.00020 0.00008 -0.00004 0.00002 -0.00011 0.00002 -0.00004 -0.00013 -0.00019 0.00009 0.00005 0.00021 0.00018 -0.00011 -0.00007 -0.00005 -0.00001 3.42121 3.44229 2.69429 2.65017 2.63148 2.79984 2.75388 1.88099 2.40252 2.63566 1.95549 2.72833 2.68742 2.78534 2.64592 2.67596 2.69667 2.06554 2.64786 2.06766 2.06340 2.67918 2.67645 2.65956 2.66610 2.06673 2.66134 2.06469 2.66008 2.06593 2.08395 2.07642 2.08386 2.10625 2.01974 1.81790 2.02211 1.98720 2.04479 2.08793 2.09445 2.10017 2.13982 2.03133 2.10637 2.10021 2.10997 2.07212 2.09683 2.06771 2.11847 2.09569 2.07615 2.11128 2.10655 2.07039 2.10606 2.04352 2.16320 2.07458 2.12008 1.97793 2.18511 2.08932 2.07680 2.11707 2.10535 2.08685 2.09096 2.06752 2.09984 2.11581 2.07720 2.10041 2.10556 2.07350 2.08506 2.12462 1.92361 1.82604 1.92545 1.93981 1.90569 1.94239 0.86262 -2.39258 -2.78134 0.42702 -0.00927 3.12081 -1.09043 3.10606 1.01536 2.03276 -1.80239 2.79686 -0.39047 0.37223 -2.81510 3.06407 -0.03277 -0.11602 3.07033 0.00054 3.12189 -3.10243 0.01892 3.13325 -0.02036 -0.04711 3.08247 3.05402 -0.06673 0.03080 -3.08995 -3.05958 0.07016 -0.02927 3.10047 -3.06195 0.09996 0.03463 -3.08664 -0.00410 3.11676 -3.13359 -0.01274 0.05618 -3.08464 3.13453 -0.00629 3.08252 -0.05115 0.00880 -3.12486 3.14150 0.00402 -0.00086 -3.13834 -0.00414 -3.13809 3.12950 -0.00444 -3.13518 0.00574 0.00226 -3.14000 3.13764 -0.00327 -0.01163 3.13065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000037 0.007680 0.001833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.026695e-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 1 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 11 12 12 13 14 14 16 17 17 18 18 19 19 21 21 21 16 20 9 14 15 21 7 32 15 10 26 10 11 15 11 12 13 22 13 23 24 16 17 18 19 25 20 27 20 28 29 30 31 1.8104 1.8217 1.426 1.4025 1.3925 1.4817 1.4579 0.9953 1.2713 1.3948 1.0348 1.4437 1.4221 1.4738 1.4001 1.4159 1.4269 1.093 1.4012 1.0941 1.0919 1.4175 1.4163 1.4074 1.4108 1.0936 1.4083 1.0925 1.4076 1.0932 1.1027 1.0988 1.1027 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 9 15 7 5 5 10 10 10 11 3 3 11 7 7 8 8 8 9 9 9 13 10 10 12 3 3 16 4 4 6 1 1 14 14 14 19 16 16 20 17 17 20 2 2 18 4 4 4 29 29 30 3 4 5 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 20 20 20 21 21 21 21 21 21 14 21 32 10 26 26 11 15 15 11 12 12 8 13 13 9 22 22 13 23 23 12 24 24 16 17 17 6 8 8 14 18 18 19 25 25 20 27 27 20 28 28 18 19 19 29 30 31 30 31 31 120.6583 115.7208 104.1102 115.8044 113.8167 117.1261 119.617 120.0084 120.3371 122.5933 116.3856 120.696 120.3234 120.8886 118.7369 120.1384 118.4686 121.3824 120.0647 118.9671 120.9649 120.6954 118.6282 120.6661 117.089 123.9295 118.873 121.4687 113.3342 125.1935 119.7139 118.9804 121.3057 120.6199 119.5737 119.805 118.4433 120.325 121.2313 119.0088 120.3504 120.6393 118.8006 119.4522 121.7472 110.2074 104.6224 110.3134 111.1395 109.2064 111.2902 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 21 21 15 15 15 32 32 5 5 26 26 11 11 15 15 10 10 15 15 10 10 11 11 3 3 12 12 3 3 11 11 7 7 8 8 9 9 23 23 3 3 17 17 3 3 16 16 1 1 14 14 14 14 25 25 16 16 27 27 17 17 28 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 14 14 15 15 21 21 21 7 7 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 12 16 17 6 8 29 30 31 10 26 8 13 8 13 7 13 7 13 9 22 9 22 4 6 4 6 8 22 8 22 13 23 13 23 12 24 12 24 10 24 10 24 1 18 1 18 19 25 19 25 20 27 20 27 20 28 20 28 2 19 2 19 2 18 2 49.4212 -137.0913 -159.281 24.558 -0.498 178.8446 -62.5113 177.9383 58.1558 116.7909 -103.1223 160.1027 -22.5279 21.3668 -161.2638 175.5294 -1.8961 -6.6912 175.8833 0.0431 178.878 -177.7289 1.106 179.6223 -1.0638 -2.6144 176.6995 174.9826 -3.8176 1.7685 -177.0317 -175.3104 4.0304 -1.6908 177.65 -175.4171 5.7417 1.9933 -176.8479 -0.2277 178.5898 -179.5551 -0.7376 3.2401 -176.7191 179.6028 -0.3563 176.5985 -2.9559 0.5017 -179.0526 179.99 0.2329 -0.0506 -179.8077 -0.2387 -179.797 179.3146 -0.2437 -179.6374 0.3261 0.1175 -179.9191 179.7797 -0.1835 -0.6633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.0600999999998 AuxInfo=1/0/N:21,19,12,13,17,18,11,20,9,8,16,10,14,15,2,1,7,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32ClClOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5;;s3;s7s8;s8s9;s9;s10s12;s3;s4s6s8;s1s14;s14;s16;s17;s2s18s19;s4;s11;s12;s13;s17;s7;s18;s19;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.386378 0.000000 3.005975 5.873537 0.000000 5.759437 6.867805 4.908012 0.000000 8.788890 10.860168 6.391728 5.490057 0.000000 7.139082 9.075080 5.926069 2.301853 4.023922 0.000000 7.752802 9.773351 5.563425 4.128759 1.370857 2.759082 0.000000 5.474730 7.595184 3.658842 2.334642 3.706901 2.384271 2.442164 0.000000 3.973335 6.608490 1.361276 4.075171 5.060695 4.757840 4.202165 2.415966 0.000000 6.419475 8.605170 4.150976 3.585911 2.439215 2.940108 1.412576 1.394946 2.789701 0.000000 4.154637 6.519070 2.387070 2.706500 4.855114 3.561143 3.714312 1.394922 1.394854 2.416077 0.000000 5.198365 7.748083 2.386669 4.900465 4.221418 5.059277 3.700003 2.789745 1.394781 2.415973 2.415967 0.000000 6.303601 8.673170 3.658657 4.705428 2.826505 4.312744 2.420360 2.416061 2.416015 1.394836 2.789859 1.394966 0.000000 2.720609 4.489093 1.384705 4.829508 7.277320 6.329387 6.329714 4.201682 2.349998 4.948718 2.858364 3.515329 4.673590 0.000000 6.113726 7.888237 4.841377 1.366835 4.247492 1.236238 2.877472 1.457800 3.739169 2.486701 2.454485 4.247301 3.760440 5.137149 0.000000 1.725135 4.000337 2.403499 5.190109 8.357472 6.871522 7.312851 5.006438 3.421679 5.953536 3.632592 4.699675 5.827246 1.383859 5.701576 0.000000 4.012719 3.999694 2.373396 4.964809 7.307243 6.587712 6.411547 4.478623 2.930390 5.120272 3.353055 3.840039 4.854106 1.384696 5.368557 2.416136 0.000000 2.694022 2.703865 3.670015 5.648753 9.359724 7.610608 8.262732 5.921835 4.596669 6.957671 4.629028 5.871035 6.936202 2.396991 6.419121 1.394748 2.789756 0.000000 4.514758 2.702859 3.650420 5.442678 8.435411 7.355571 7.477022 5.483048 4.243780 6.259720 4.413223 5.208577 6.141528 2.397515 6.125439 2.789771 1.394803 2.415998 0.000000 3.995182 1.720957 4.152617 5.766572 9.394797 7.833752 8.336057 6.129442 4.927641 7.090941 4.956811 6.082095 7.070637 2.768136 6.611667 2.415977 2.416008 1.394898 1.394911 0.000000 6.733450 7.449757 6.264923 1.431608 6.408027 2.718833 5.074879 3.662920 5.493100 4.812699 4.113834 6.318094 6.034315 6.071160 2.382951 6.244720 6.171874 6.507635 6.437965 6.601300 0.000000 3.549580 5.849479 2.625871 2.415748 5.820021 3.818895 4.595788 2.157235 2.152104 3.402358 1.086960 3.399004 3.876368 2.664480 2.664307 3.053960 3.286274 3.913765 4.097762 4.364803 3.691881 0.000000 5.490525 8.076463 2.634476 5.955597 4.855751 6.128147 4.569716 3.876296 2.157708 3.398540 3.402696 1.086563 2.151272 3.813750 5.333861 5.019205 4.113607 6.205725 5.499212 6.406007 7.380103 4.298546 0.000000 7.247136 9.591390 4.521643 5.679833 2.506502 5.032847 2.669452 3.411363 3.389727 2.171422 3.876234 2.137491 1.086682 5.587766 4.654213 6.788444 5.694066 7.907846 6.991107 7.995796 6.958622 4.962657 2.450033 0.000000 4.882441 4.848139 2.620329 5.117347 6.671081 6.494762 5.911567 4.311161 2.831982 4.686026 3.408336 3.375323 4.285256 2.161893 5.328745 3.405908 1.086195 3.875824 2.145317 3.394672 6.388861 3.656928 3.581094 5.006441 0.000000 8.092686 9.949100 6.153598 3.789054 2.036615 2.081300 1.011421 2.668556 4.808522 2.118032 4.054598 4.526282 3.341982 6.793992 2.548019 7.669277 6.867472 8.532011 7.819389 8.600059 4.494047 4.768147 5.465882 3.678219 6.450908 0.000000 2.834718 2.852062 4.555395 6.242196 10.255686 8.235075 9.115852 6.719447 5.499877 7.829079 5.443128 6.811051 7.868638 3.385488 7.089670 2.156416 3.877829 1.088074 3.401565 2.154950 6.945117 4.615855 7.152645 8.860550 4.963881 9.328649 0.000000 5.601664 2.865845 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AuxInfo=1/0/N:21,19,12,13,17,18,11,20,9,8,16,10,14,15,2,1,7,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32ClClOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5;;s3;s7s8;s8s9;s9;s10s12;s3;s4s6s8;s1s14;s14;s16;s17;s2s18s19;s4;s11;s12;s13;s17;s7;s18;s19;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554083 0.000000 2.972305 6.035585 0.000000 7.089752 8.019657 5.047249 0.000000 9.178343 11.620064 6.423438 5.663135 0.000000 8.630589 9.980315 6.155813 2.324565 3.954326 0.000000 8.462996 10.482752 5.654354 4.270850 1.457874 2.661066 0.000000 6.430497 8.287166 3.769345 2.395212 3.736282 2.438923 2.462312 0.000000 4.324480 6.936226 1.426049 4.144725 5.059515 4.879264 4.231595 2.445872 0.000000 7.077623 9.275787 4.260719 3.734054 2.416814 2.936298 1.394753 1.443726 2.838943 0.000000 5.065152 7.058786 2.478939 2.744762 4.880303 3.699563 3.751308 1.422109 1.400147 2.477106 0.000000 5.201847 8.080243 2.415184 5.026998 4.202716 5.147747 3.732119 2.837254 1.415918 2.457757 2.447303 0.000000 6.520771 9.165404 3.709749 4.863310 2.807305 4.356672 2.454505 2.470043 2.440519 1.426858 2.832887 1.401221 0.000000 2.798400 4.636571 1.402530 5.211995 7.472422 6.687548 6.542891 4.444921 2.457734 5.181751 3.062544 3.603018 4.819828 0.000000 7.411327 8.788530 4.988796 1.392481 4.283368 1.271332 2.889552 1.473848 3.794281 2.526844 2.512352 4.310010 3.820782 5.451587 0.000000 1.810412 4.095179 2.405648 6.207419 8.760170 7.876865 7.861849 5.699816 3.700721 6.485680 4.281794 4.797213 6.082033 1.417525 6.617229 0.000000 4.111400 4.108333 2.488104 4.973508 7.540003 6.467713 6.479136 4.424875 2.965023 5.230515 3.216561 4.063935 5.065987 1.416335 5.271763 2.440141 0.000000 2.779852 2.788152 3.711290 6.887012 9.920019 8.738177 8.933268 6.703811 4.901014 7.591914 5.309316 6.037156 7.281513 2.462430 7.472578 1.407439 2.833004 0.000000 4.629944 2.796760 3.763293 5.786334 8.852526 7.480106 7.733724 5.648751 4.365936 6.542604 4.484748 5.467636 6.450113 2.455991 6.299576 2.819550 1.410809 2.459802 0.000000 4.086268 1.821737 4.214314 6.679490 9.938012 8.539771 8.853916 6.658212 5.142986 7.592587 5.367749 6.292463 7.414883 2.814855 7.311211 2.419109 2.428554 1.408251 1.407624 0.000000 8.329336 8.850630 6.485081 1.481702 6.563586 2.710818 5.197736 3.753185 5.624996 4.958326 4.225502 6.480953 6.204820 6.552107 2.434189 7.447108 6.230537 7.990686 6.857519 7.702694 0.000000 4.847652 6.426708 2.751529 2.351024 5.843948 3.975832 4.625340 2.167704 2.179211 3.459410 1.093010 3.445257 3.925409 2.909937 2.705583 3.946142 2.989545 4.807770 4.048778 4.825917 3.749158 0.000000 5.050391 8.247647 2.600527 6.084565 4.856241 6.226740 4.626681 3.930923 2.168528 3.455074 3.427467 1.094129 2.176730 3.808291 5.403203 4.837459 4.419529 6.097855 5.769622 6.468815 7.548278 4.336779 0.000000 7.299374 10.087932 4.584183 5.839527 2.441865 5.023238 2.678838 3.454772 3.435159 2.172814 3.924322 2.171722 1.091904 5.740174 4.693335 6.967497 6.002502 8.186452 7.376503 8.341060 7.117880 5.016482 2.521102 0.000000 4.973222 4.969313 2.747717 4.513329 6.716875 5.735126 5.630596 3.758956 2.685147 4.470637 2.790837 3.618782 4.403158 2.175089 4.619501 3.432094 1.093641 3.926590 2.172613 3.421424 5.795500 2.795227 4.119134 5.322995 0.000000 8.924555 10.802613 6.214377 3.886480 2.101104 1.886216 1.034813 2.645769 4.803274 2.081424 4.054592 4.529258 3.352426 7.025095 2.513216 8.309388 6.923076 9.334573 8.114034 9.225245 4.570088 4.755636 5.491351 3.667685 6.094765 0.000000 2.907692 2.928228 4.578884 7.775588 10.894155 9.692174 9.932239 7.680436 5.844601 8.577609 6.272140 6.956588 8.235770 3.450637 8.421794 2.174232 3.925536 1.092538 3.451866 2.184557 8.819533 5.732064 6.946119 9.122556 5.019117 10.320537 0.000000 5.723107 2.932510 4.659612 5.992200 9.131386 7.615407 7.963515 6.003914 5.046223 6.888831 5.014547 6.073328 6.909011 3.447068 6.517597 3.912732 2.178099 3.448554 1.093211 2.178298 6.939761 4.588523 6.436479 7.812140 2.506797 8.306155 4.353858 0.000000 8.750865 9.754713 6.978572 2.130781 6.522682 2.725253 5.276610 4.101602 6.075823 5.172570 4.706554 6.830898 6.451465 7.204203 2.744444 8.062946 7.047423 8.705392 7.763087 8.548528 1.102729 4.327008 7.896509 7.297571 6.635491 4.527546 9.493596 7.927584 0.000000 8.158111 8.304421 6.631473 2.055421 7.550092 3.777119 6.165408 4.450341 5.978413 5.772628 4.613424 7.004325 6.917209 6.500585 3.309939 7.235624 6.155475 7.622205 6.592166 7.306580 1.098778 3.900890 8.030646 7.893134 5.876291 5.607005 8.377098 6.663772 1.815839 0.000000 9.127265 9.242747 7.086535 2.132073 6.556435 2.661327 5.179695 4.095414 6.131768 5.150205 4.749525 6.878141 6.467359 7.120386 2.714646 8.111508 6.618024 8.602820 7.195916 8.165932 1.102680 4.396195 7.960151 7.315142 6.047084 4.500359 9.483875 7.124334 1.797762 1.817433 0.000000 9.790064 11.915186 6.945521 6.206469 0.995280 4.433451 1.955364 4.309185 5.586226 2.987690 5.447337 4.673729 3.289475 7.921360 4.826454 9.257457 7.855112 10.363074 9.122236 10.280259 7.069693 6.417407 5.260235 2.799292 6.954038 2.594300 11.369591 9.307657 7.112396 8.064785 6.925964 0.000000 0.3879691 0.1172433 0.1022280 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= 236 236 236 236 236 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 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= 12246 NPrTT= 61897 LenC2= 10019 LenP2D= 31367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.23D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 236 236 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1814.12734820794 -1814.14452499185 -0.017176783907 -1814.35264777127 -0.208122779420 -1813.49316678363 0.859480987643 -1814.38051152415 -0.887344740521 -1814.46876726648 -0.088255742337 -1814.47115628854 -0.002389022058 -1814.47132499119 -0.000168702651 -1814.47142047217 -0.000095480978 -1814.47142750401 -0.000007031841 -1814.47142746620 0.000000037806 -1814.47142947065 -0.000002004445 -1814.47142809628 0.000001374373 -1814.47142992928 -0.000001833003 -1814.47142998900 -0.000000059720 -1814.47142999062 -0.000000001617 -1814.47142999062 -0.000000000006 -1814.47142999065 -0.000000000024 -1814.47142999 18 1.809400649158e+03 -8.006406520454e+03 2.517982155032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206102 IEndB= 206102 NGot= 402653184 MDV= 402525475 LenX= 402525475 LenY= 402463530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30720123e-01 7.45225639e-01 -1.55468666e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005325614 -0.005406228 0.038149251 -0.033246107 0.025545512 -0.015858151 -0.027493764 -0.029343537 0.022596127 -0.020737654 -0.005470893 -0.003607294 0.022413261 -0.029628019 0.000228190 0.036582037 0.022227400 0.002322234 -0.052593691 0.029504235 0.018800895 -0.013581803 0.016033046 0.004520235 0.022972965 0.015399711 -0.005913543 0.054388090 -0.003153349 -0.013581152 -0.008068009 -0.003456058 0.002537444 0.003812274 -0.010551588 -0.002943910 -0.005807170 -0.021852966 -0.001149214 0.016906184 -0.008916426 -0.000210316 -0.015001751 -0.020221825 -0.001962031 -0.013773036 0.008108456 -0.016844731 -0.008408238 0.005457195 -0.017320639 -0.011672776 0.006642403 0.005229152 0.002406356 -0.001171530 -0.015528454 0.022628655 -0.016996819 0.011839108 0.000661295 0.020965232 0.002747385 -0.001806159 0.004340802 -0.001061733 -0.003413526 -0.004762950 0.000289455 0.005884355 0.000502569 -0.000814249 0.005323601 -0.002920635 0.000163021 0.003765984 0.008621144 0.012104288 -0.002338179 0.001526936 0.003171147 -0.002177395 0.001499519 -0.004814250 0.005486281 0.003622830 0.004616993 -0.006111495 -0.002001296 -0.001579858 0.006862203 0.003379968 -0.001567438 0.010811598 -0.007522841 -0.024557962 0.054388090 0.015686486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1814.51451441208 -1814.51491489578 -0.000400483700 -1814.51489513840 0.000019757375 -1814.51491942935 -0.000024290945 -1814.51511600177 -0.000196572419 -1814.51511425067 0.000001751103 -1814.51511728634 -0.000003035670 -1814.51511826633 -0.000000979998 -1814.51511856355 -0.000000297217 -1814.51511856861 -0.000000005059 -1814.51511856871 -0.000000000100 -1814.51511856874 -0.000000000029 -1814.51511856872 0.000000000017 -1814.51511857 13 1.807798177695e+03 -7.869566610405e+03 2.450555960105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206102 IEndB= 206102 NGot= 402653184 MDV= 402525475 LenX= 402525475 LenY= 402463530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22401 0.97481 1.00988 1.09301 0.92302 1.80379 1.79871 1.78480 0.22701 0.22793 0.22879 0.93925 0.86859 0.69421 0.95672 0.89412 0.62116 0.74383 1.22402 0.97461 1.01037 1.08864 0.92843 1.78760 1.79943 1.80046 0.22848 0.22798 0.22754 0.73073 0.87662 0.89367 0.67402 0.91514 0.91879 1.13226 0.85940 0.94023 0.90727 0.96191 1.24029 1.24816 0.16564 0.40764 0.42025 1.13238 0.85931 0.94959 0.89403 1.17948 0.98049 1.26035 0.38575 0.17640 0.46782 1.13253 0.85924 0.96496 0.93656 1.15005 1.11058 1.11284 0.40535 0.37013 0.35597 1.13250 0.85921 0.96762 0.87474 1.04917 1.28288 1.05118 0.24022 0.44824 0.40586 1.15937 0.83087 0.84179 0.79135 0.88735 0.90003 1.21855 0.11975 0.15028 0.47324 1.17424 0.81392 0.74232 0.47848 0.90740 0.87187 0.85858 -0.11285 -0.09093 0.24122 1.17438 0.81404 0.76579 0.32172 0.75803 0.94892 0.84573 -0.04252 -0.11206 0.17852 1.17440 0.81388 0.76641 0.37999 0.83659 0.94651 0.78377 -0.05239 -0.08983 0.16201 1.17432 0.81395 0.74791 0.57992 0.91576 0.94019 0.77504 0.14111 0.13511 0.23376 1.17439 0.81405 0.75454 0.56422 0.91150 0.94282 0.75953 0.05270 0.17199 0.22289 1.17432 0.81412 0.74890 0.53171 0.92034 0.91294 0.79892 0.11159 0.08073 0.25555 1.17441 0.81401 0.77267 0.26937 0.80782 0.83108 0.90550 -0.12780 0.14830 -0.06680 1.17459 0.81382 0.79973 0.25220 0.81932 0.88853 0.74573 0.07962 0.04989 0.17090 1.17442 0.81391 0.73690 0.74089 0.93765 0.84098 0.77588 0.06725 0.20326 0.01523 1.17433 0.81413 0.75185 0.51242 0.93699 0.81751 0.87744 0.13915 0.20618 0.08141 1.17435 0.81406 0.75258 0.51342 0.92751 0.80764 0.89037 0.12831 0.15483 0.03310 1.17438 0.81410 0.75282 0.52476 0.88570 0.81199 0.91960 -0.04441 0.21548 0.15895 1.17447 0.81403 0.74748 0.65142 0.80268 0.83550 0.90327 -0.02594 0.18805 0.01825 1.17437 0.81431 0.75234 0.67264 0.96705 0.67870 0.98150 0.18590 0.06729 0.20192 0.50760 0.18563 0.51056 0.22613 0.51008 0.22489 0.51036 0.21532 0.46984 0.16960 0.50681 0.21185 0.51062 0.23068 0.50982 0.24599 0.51269 0.25113 0.50952 0.24679 0.48333 0.14733 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 Cl O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.013625 -0.050355 -0.283056 -0.285594 -0.398207 -0.311628 -0.372577 0.115768 0.347454 0.278664 -0.457084 -0.368632 -0.349113 0.471451 0.205658 -0.306384 -0.311401 -0.196182 -0.213365 -0.109205 -0.496017 0.306775 0.263306 0.265026 0.274319 0.360555 0.281345 0.258696 0.244197 0.236180 0.243692 0.369342 0.00000 9.54326576e-01 4.46497809e-01 -9.89545266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4257 1.1349 -2.5152 3.6739 -141.9531 -121.5270 -133.9678 -4.5435 -8.3209 6.4900 -9.4705 10.9556 -1.4852 -4.5435 -8.3209 6.4900 279.3096 65.8737 -18.6819 111.2946 -33.6740 -25.2932 86.6093 11.2562 -5.2048 21.5164 -9802.7746 -1952.5339 -1071.7898 -388.5204 -405.0737 -222.6243 276.0086 87.6222 236.0652 -2006.1039 -1727.3424 -567.7436 217.2504 11.1170 -126.9774 0 -1814.5151186 4.635E-9 7.091E-5 -7.0410611,8.1452473,-1.1041862,-3.3780083,-6.1863781,4.8251827 C01 [X(C14H11Cl2N1O4)] 0.9543266 0.4464978 -0.9895453 @ 0.000020657 -0.000027760 0.000051269 0.000019369 -0.000012248 0.000028516 0.000151955 0.000092085 -0.000087684 -0.000055732 0.000056906 -0.000028208 -0.000067419 0.000147842 -0.000022761 0.000025772 0.000023790 0.000014109 0.000132052 -0.000106395 0.000076672 -0.000110777 -0.000074298 0.000027871 -0.000308697 -0.000013191 0.000099760 0.000072236 0.000081773 -0.000059345 0.000040775 0.000028458 0.000015794 0.000122150 -0.000023113 -0.000042161 -0.000087713 -0.000116127 0.000031670 0.000240477 -0.000043007 -0.000071223 0.000054692 0.000011276 -0.000029156 -0.000230624 0.000025301 0.000066063 -0.000047940 0.000017146 0.000023255 0.000110191 -0.000020057 -0.000000072 0.000016286 -0.000016717 0.000021303 -0.000092458 0.000057142 -0.000073685 -0.000060892 -0.000054394 0.000021231 -0.000014236 0.000008499 0.000000413 -0.000019809 -0.000011008 0.000009400 0.000006848 0.000013022 -0.000010887 0.000017708 -0.000010275 -0.000001715 -0.000006839 0.000020602 0.000010470 -0.000017568 -0.000008522 0.000022720 0.000002298 0.000007544 -0.000013137 0.000041392 0.000011841 -0.000001309 -0.000009243 0.000002330 0.000000496 0.000031705 0.000016270 -0.000015244 0.000023384 -0.000084716 -0.000064424 317.0600999999998 AuxInfo=1/0/N:21,19,12,13,17,18,11,20,9,8,16,10,14,15,2,1,7,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32ClClOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5;;s3;s7s8;s8s9;s9;s10s12;s3;s4s6s8;s1s14;s14;s16;s17;s2s18s19;s4;s11;s12;s13;s17;s7;s18;s19;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000153699 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H11Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.0600999999998 0 1 AuxInfo=1/0/N:21,19,12,13,17,18,11,20,9,8,16,10,14,15,2,1,7,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32ClClOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5;;s3;s7s8;s8s9;s9;s10s12;s3;s4s6s8;s1s14;s14;s16;s17;s2s18s19;s4;s11;s12;s13;s17;s7;s18;s19;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6958.inp" -scrdir="/scratch/" chk=000153699-Freq.chk nprocshared=8 mem=21GB #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 000153699 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000243 0.000065 0.064163 0.021428 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.326670e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1796.6973094928 248 572 248 84 84 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 0 317.0600999999998 AuxInfo=1/0/N:21,19,12,13,17,18,11,20,9,8,16,10,14,15,2,1,7,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32ClClOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5;;s3;s7s8;s8s9;s9;s10s12;s3;s4s6s8;s1s14;s14;s16;s17;s2s18s19;s4;s11;s12;s13;s17;s7;s18;s19;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554083 0.000000 2.972305 6.035585 0.000000 7.089751 8.019657 5.047249 0.000000 9.178342 11.620064 6.423438 5.663135 0.000000 8.630589 9.980316 6.155814 2.324565 3.954326 0.000000 8.462996 10.482753 5.654354 4.270851 1.457875 2.661066 0.000000 6.430497 8.287167 3.769346 2.395213 3.736282 2.438923 2.462311 0.000000 4.324479 6.936226 1.426049 4.144725 5.059516 4.879265 4.231595 2.445872 0.000000 7.077623 9.275788 4.260720 3.734055 2.416814 2.936298 1.394753 1.443726 2.838944 0.000000 5.065152 7.058786 2.478940 2.744762 4.880303 3.699563 3.751308 1.422109 1.400147 2.477106 0.000000 5.201846 8.080243 2.415184 5.026998 4.202716 5.147747 3.732119 2.837254 1.415917 2.457758 2.447302 0.000000 6.520770 9.165404 3.709749 4.863310 2.807305 4.356672 2.454505 2.470042 2.440519 1.426858 2.832886 1.401221 0.000000 2.798399 4.636571 1.402529 5.211995 7.472422 6.687548 6.542891 4.444921 2.457733 5.181751 3.062544 3.603017 4.819828 0.000000 7.411326 8.788531 4.988797 1.392481 4.283369 1.271332 2.889552 1.473848 3.794282 2.526844 2.512352 4.310010 3.820782 5.451587 0.000000 1.810411 4.095179 2.405648 6.207420 8.760170 7.876865 7.861850 5.699817 3.700721 6.485680 4.281795 4.797212 6.082033 1.417525 6.617229 0.000000 4.111400 4.108334 2.488104 4.973508 7.540002 6.467713 6.479136 4.424875 2.965023 5.230515 3.216561 4.063934 5.065987 1.416336 5.271763 2.440142 0.000000 2.779853 2.788152 3.711290 6.887012 9.920019 8.738178 8.933269 6.703812 4.901014 7.591914 5.309317 6.037156 7.281513 2.462431 7.472578 1.407439 2.833005 0.000000 4.629945 2.796761 3.763292 5.786334 8.852526 7.480106 7.733724 5.648751 4.365936 6.542604 4.484748 5.467635 6.450113 2.455991 6.299576 2.819550 1.410809 2.459802 0.000000 4.086269 1.821737 4.214314 6.679490 9.938012 8.539771 8.853916 6.658212 5.142986 7.592587 5.367750 6.292463 7.414883 2.814856 7.311211 2.419110 2.428555 1.408252 1.407624 0.000000 8.329336 8.850631 6.485082 1.481702 6.563586 2.710818 5.197736 3.753186 5.624997 4.958326 4.225503 6.480953 6.204820 6.552107 2.434189 7.447109 6.230536 7.990687 6.857520 7.702694 0.000000 4.847652 6.426708 2.751530 2.351024 5.843948 3.975832 4.625339 2.167703 2.179211 3.459410 1.093010 3.445256 3.925408 2.909937 2.705582 3.946142 2.989545 4.807770 4.048778 4.825917 3.749158 0.000000 5.050390 8.247647 2.600526 6.084565 4.856240 6.226740 4.626681 3.930923 2.168528 3.455074 3.427467 1.094129 2.176730 3.808290 5.403202 4.837458 4.419528 6.097854 5.769621 6.468815 7.548278 4.336778 0.000000 7.299374 10.087932 4.584183 5.839528 2.441865 5.023238 2.678838 3.454772 3.435159 2.172814 3.924322 2.171722 1.091905 5.740174 4.693335 6.967497 6.002502 8.186452 7.376502 8.341061 7.117880 5.016481 2.521101 0.000000 4.973221 4.969313 2.747716 4.513329 6.716875 5.735127 5.630596 3.758957 2.685147 4.470637 2.790837 3.618782 4.403158 2.175089 4.619501 3.432094 1.093640 3.926590 2.172612 3.421424 5.795500 2.795227 4.119133 5.322995 0.000000 8.924555 10.802613 6.214377 3.886480 2.101104 1.886217 1.034812 2.645768 4.803274 2.081424 4.054592 4.529258 3.352425 7.025095 2.513217 8.309388 6.923075 9.334573 8.114034 9.225245 4.570088 4.755635 5.491350 3.667685 6.094765 0.000000 2.907692 2.928228 4.578884 7.775587 10.894154 9.692174 9.932238 7.680436 5.844600 8.577609 6.272140 6.956588 8.235769 3.450637 8.421793 2.174231 3.925536 1.092537 3.451866 2.184557 8.819533 5.732064 6.946119 9.122556 5.019116 10.320537 0.000000 5.723107 2.932510 4.659611 5.992200 9.131386 7.615407 7.963515 6.003914 5.046223 6.888831 5.014548 6.073328 6.909011 3.447069 6.517597 3.912732 2.178098 3.448554 1.093210 2.178298 6.939761 4.588523 6.436479 7.812140 2.506798 8.306155 4.353858 0.000000 8.750864 9.754713 6.978573 2.130781 6.522682 2.725253 5.276610 4.101602 6.075823 5.172570 4.706554 6.830898 6.451464 7.204203 2.744444 8.062946 7.047422 8.705392 7.763087 8.548528 1.102730 4.327008 7.896509 7.297571 6.635491 4.527547 9.493596 7.927584 0.000000 8.158110 8.304421 6.631474 2.055421 7.550092 3.777119 6.165408 4.450342 5.978414 5.772628 4.613425 7.004325 6.917209 6.500585 3.309939 7.235624 6.155475 7.622204 6.592166 7.306579 1.098779 3.900890 8.030646 7.893134 5.876292 5.607006 8.377097 6.663772 1.815839 0.000000 9.127264 9.242748 7.086536 2.132073 6.556435 2.661327 5.179694 4.095414 6.131768 5.150204 4.749524 6.878140 6.467359 7.120386 2.714646 8.111508 6.618023 8.602820 7.195916 8.165932 1.102680 4.396195 7.960150 7.315141 6.047085 4.500359 9.483874 7.124334 1.797762 1.817433 0.000000 9.790063 11.915186 6.945521 6.206470 0.995280 4.433451 1.955364 4.309185 5.586226 2.987690 5.447337 4.673730 3.289475 7.921360 4.826455 9.257457 7.855112 10.363074 9.122236 10.280259 7.069694 6.417407 5.260235 2.799291 6.954039 2.594300 11.369590 9.307657 7.112397 8.064786 6.925964 0.000000 C14H11Cl2NO4 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 0 317.0600999999998 AuxInfo=1/0/N:21,19,12,13,17,18,11,20,9,8,16,10,14,15,2,1,7,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32ClClOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5;;s3;s7s8;s8s9;s9;s10s12;s3;s4s6s8;s1s14;s14;s16;s17;s2s18s19;s4;s11;s12;s13;s17;s7;s18;s19;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3879691 0.1172433 0.1022280 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= 12246 NPrTT= 61897 LenC2= 10019 LenP2D= 31367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.23D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 236 236 236 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1814.20746290072 -1814.18082662458 0.026636276146 -1814.39742235334 -0.216595728761 -1814.32931628360 0.068106069737 -1814.50429299443 -0.174976710829 -1814.51322001199 -0.008927017560 -1814.51461527103 -0.001395259035 -1814.51489978805 -0.000284517027 -1814.51493294466 -0.000033156607 -1814.51509854254 -0.000165597884 -1814.51509724662 0.000001295923 -1814.51509892793 -0.000001681304 -1814.51509907448 -0.000000146555 -1814.51509913760 -0.000000063122 -1814.51509914394 -0.000000006336 -1814.51509914440 -0.000000000462 -1814.51509914441 -0.000000000010 -1814.51509914452 -0.000000000113 -1814.51509914 18 1.807798234511e+03 -7.869566591052e+03 2.450555947904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605128. IVT= 207002 IEndB= 207002 NGot= 2818572288 MDV= 2341686161 LenX= 2341686161 LenY= 2341624216 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= 30876 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= 2818571716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484407866. 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= 30876 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= 1.39D-14 1.01D-09 XBig12= 6.25D+02 1.23D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.39D-14 1.01D-09 XBig12= 2.21D+02 3.55D+00. 96 vectors produced by pass 2 Test12= 1.39D-14 1.01D-09 XBig12= 8.66D-01 9.14D-02. 96 vectors produced by pass 3 Test12= 1.39D-14 1.01D-09 XBig12= 1.01D-03 3.04D-03. 86 vectors produced by pass 4 Test12= 1.39D-14 1.01D-09 XBig12= 2.46D-07 3.68D-05. 18 vectors produced by pass 5 Test12= 1.39D-14 1.01D-09 XBig12= 5.24D-11 6.40D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.01D-09 XBig12= 6.90D-15 6.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 491 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.893 -21.253 203.917 -18.887 -3.233 133.473 513.999 -39.189 402.122 -58.336 -17.304 244.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1979.700S Fri Sep 1 09:05:43 2017 -100.71081 -100.71036 -18.81965 -18.81894 -18.81828 -18.77343 -14.06667 -10.04225 -9.99468 -9.98113 -9.97820 -9.97751 -9.97433 -9.95982 -9.94227 -9.93850 -9.93517 -9.93390 -9.92920 -9.92859 -9.92239 -9.18964 -9.18934 -7.01582 -7.01522 -7.00165 -7.00126 -7.00101 -7.00090 -1.02009 -1.00147 -0.99997 -0.94028 -0.83330 -0.82883 -0.79695 -0.77747 -0.76000 -0.72303 -0.69788 -0.69277 -0.67008 -0.65767 -0.60161 -0.59339 -0.57099 -0.55054 -0.53436 -0.50747 -0.50340 -0.49004 -0.46929 -0.45853 -0.44762 -0.43947 -0.43483 -0.42225 -0.41685 -0.40607 -0.40447 -0.39909 -0.38741 -0.38618 -0.38228 -0.37436 -0.36520 -0.35801 -0.34886 -0.34002 -0.32853 -0.32081 -0.31509 -0.30763 -0.28434 -0.27781 -0.27527 -0.27197 -0.27062 -0.26256 -0.24937 -0.24225 -0.23971 -0.21593 -0.18726 -0.09651 -0.06471 -0.05526 -0.04314 -0.03851 -0.00599 -0.00344 -0.00224 0.03175 0.05489 0.06279 0.07550 0.08342 0.09170 0.10372 0.11289 0.12434 0.13520 0.13690 0.14459 0.14676 0.15961 0.16446 0.16564 0.17068 0.18704 0.19124 0.20359 0.21511 0.21627 0.22581 0.23102 0.24414 0.25859 0.26157 0.26808 0.26903 0.27141 0.28323 0.28925 0.29619 0.30231 0.31385 0.32073 0.32651 0.33572 0.34232 0.34614 0.35149 0.35759 0.35961 0.36422 0.36948 0.37847 0.38145 0.38938 0.39305 0.39489 0.40026 0.40506 0.41315 0.41961 0.42350 0.43653 0.44548 0.45406 0.46246 0.47299 0.47891 0.49726 0.50164 0.51876 0.52350 0.53760 0.55014 0.57428 0.59221 0.59789 0.60325 0.60727 0.62470 0.63371 0.63574 0.65608 0.66443 0.67115 0.68129 0.68790 0.69541 0.71358 0.73035 0.73902 0.75085 0.75329 0.77063 0.78082 0.79923 0.81039 0.82595 0.83510 0.85953 0.86260 0.87148 0.88890 0.90844 0.91397 0.94368 0.95313 0.96162 0.97406 0.99093 1.00225 1.00778 1.03449 1.03821 1.04839 1.06589 1.08129 1.11164 1.13073 1.14433 1.14870 1.18310 1.19489 1.22955 1.25742 1.29068 1.36229 1.40731 1.42125 1.46300 1.57774 1.67475 1.72761 1.80511 5.86460 5.87534 5.89468 5.90071 5.90669 5.91160 8.77245 8.85718 22.22737 22.27341 22.48033 22.48583 22.49848 22.55238 22.56085 22.58958 22.61690 22.65646 22.66583 22.70060 22.75218 22.76352 31.47504 41.41852 41.50093 41.54125 41.56661 217.66719 217.76853 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 Cl O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.013649 -0.050370 -0.283053 -0.285606 -0.398198 -0.311624 -0.372619 0.115786 0.347352 0.278745 -0.457164 -0.368705 -0.348992 0.471398 0.205622 -0.306397 -0.311273 -0.196130 -0.213399 -0.109185 -0.496029 0.306843 0.263329 0.264991 0.274303 0.360564 0.281329 0.258706 0.244202 0.236188 0.243690 0.369344 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O O O N C C C C C C C C C C C C C C -0.013649 -0.050370 -0.283053 -0.285606 -0.028854 -0.311624 -0.012055 0.115786 0.347352 0.278745 -0.150321 -0.105376 -0.084000 0.471398 0.205622 -0.306397 -0.036970 0.085199 0.045307 -0.109185 0.228051 0.00000 1.01293110e+00 6.63547741e-01 -7.89519303e-01 2.88892715e+02 -2.12527070e+01 2.03916509e+02 -1.88866304e+01 -3.23291438e+00 1.33472861e+02 -3.8175 -3.4231 0.0012 0.0013 0.0018 3.4060 10.5867 22.1932 36.0290 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 10.3285 22.1876 36.0263 64.4981 92.3702 95.0684 99.2570 123.5504 144.1095 148.5615 164.6503 170.3133 194.5202 197.0005 231.4649 284.1022 304.7125 312.4949 333.2311 349.3849 364.0834 373.2730 389.2244 410.5075 435.2908 438.6918 445.4659 522.1162 539.8242 558.2785 609.9035 631.4680 655.5107 674.4616 682.9880 707.3525 712.0792 743.0364 752.7670 805.2155 809.9370 834.8423 844.8079 861.3544 885.8204 918.8269 945.0587 950.0182 965.1805 974.4208 1028.6491 1054.5213 1081.4513 1114.5152 1129.9259 1143.1187 1149.9501 1161.8921 1218.7374 1232.0733 1247.0846 1265.5564 1283.7226 1336.0548 1356.9798 1374.9771 1385.8255 1398.7083 1421.4697 1431.7966 1452.3788 1454.8336 1463.5729 1487.6850 1568.9347 1575.5289 1577.3217 1593.5054 1631.3341 3007.2288 3110.2210 3151.5628 3159.9917 3163.2031 3177.2477 3179.6167 3183.9150 3190.9863 3351.4052 3500.3543 8.1487 7.8152 9.6027 4.4280 2.9847 1.7304 4.8992 3.0567 11.2833 5.7255 5.8170 6.1166 9.0844 6.9708 7.4007 5.4279 2.4211 3.7335 3.1250 3.2038 7.8402 7.9966 8.0676 8.0726 4.5426 4.3495 4.1185 4.5408 4.4261 5.0049 5.0022 6.6847 6.2526 4.6835 4.8802 2.4089 5.3731 6.0136 5.9228 3.6911 1.4997 1.5739 2.7678 1.3865 7.6859 1.4261 1.3434 4.8029 1.3659 4.1571 4.0689 3.4973 2.4804 1.2594 1.3643 1.3270 1.4785 2.5843 1.9949 3.0196 1.4636 1.8298 1.7011 1.5466 4.8774 2.6397 5.5078 2.5832 4.1521 1.4444 1.0521 2.6397 1.0535 3.1578 8.4034 6.6643 5.0031 7.3650 6.9311 1.0294 1.1047 1.1049 1.0883 1.0898 1.0922 1.0963 1.0938 1.0952 1.0806 1.0685 0.0005 0.0023 0.0073 0.0109 0.0150 0.0092 0.0284 0.0275 0.1381 0.0745 0.0929 0.1045 0.2025 0.1594 0.2336 0.2581 0.1324 0.2148 0.2045 0.2304 0.6123 0.6565 0.7201 0.8015 0.5071 0.4932 0.4815 0.7293 0.7599 0.9191 1.0963 1.5705 1.5830 1.2553 1.3413 0.7101 1.6052 1.9562 1.9774 1.4100 0.5796 0.6463 1.1639 0.6061 3.5534 0.7093 0.7069 2.5540 0.7497 2.3256 2.5367 2.2913 1.7092 0.9217 1.0263 1.0217 1.1520 2.0555 1.7458 2.7007 1.3411 1.7267 1.6517 1.6266 5.2915 2.9404 6.2322 2.9775 4.9431 1.7446 1.3075 3.2918 1.3296 4.1177 12.1876 9.7467 7.3337 11.0187 10.8677 5.4850 6.2963 6.4661 6.4029 6.4245 6.4962 6.5304 6.5328 6.5701 7.1513 7.7137 0.2179 0.2758 0.0326 2.4685 0.4878 1.7746 0.8764 1.9180 1.0401 0.3011 0.4391 4.3937 1.3748 0.1894 7.2354 23.9603 64.2735 20.4579 19.7592 24.7964 10.7170 0.8342 10.5734 1.7726 11.7248 2.2430 2.6946 15.9000 14.7010 12.3310 16.5547 6.9771 28.0650 71.0997 16.3581 135.4973 27.7434 21.0425 30.9071 41.8894 54.8747 31.8037 28.4701 20.7275 13.8046 11.5916 0.3801 57.8067 1.6540 86.1339 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