Gaussian 09 GINC-KIMIK2024 CBGUSER 000295210 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.0719999999998 0 1 AuxInfo=1/0/N:10,13,14,8,18,19,16,17,11,7,20,15,9,6,12,2,1,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33ClClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s7;s3;s4s5s11;s8;s9s13;s3;s15;s15;s16;s17;s2s18s19;s5;s8;s10;s10;s10;s11;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4756.inp" -scrdir="/scratch/" chk=000295210.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295210 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 13 13 14 15 15 16 16 17 17 18 18 19 19 9 20 11 15 12 6 12 21 7 8 9 10 13 22 14 23 24 25 12 26 27 14 28 29 16 17 18 30 19 31 20 32 20 33 1.7291 1.7222 1.4497 1.3831 1.2163 1.4322 1.3938 1.0358 1.4213 1.4054 1.4009 1.4921 1.3957 1.0973 1.3955 1.0983 1.1029 1.1029 1.5335 1.1072 1.1073 1.3963 1.0908 1.089 1.3988 1.4109 1.3998 1.0859 1.3903 1.0877 1.3951 1.0917 1.4029 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 6 6 12 5 5 7 6 6 9 6 6 13 1 1 7 7 7 7 23 23 24 3 3 3 12 12 26 4 4 5 8 8 14 9 9 13 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 2 2 18 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 15 12 21 21 7 8 8 9 10 10 13 22 22 7 14 14 23 24 25 24 25 25 12 26 27 26 27 27 5 11 11 14 28 28 13 29 29 16 17 17 18 30 30 19 31 31 20 32 32 20 33 33 18 19 19 117.845 126.2127 115.5098 118.2775 118.0543 121.5185 120.4271 117.1051 123.5678 119.3271 120.2345 120.1806 119.5849 118.6695 118.1415 123.1891 114.161 110.8845 110.8758 106.9169 106.926 106.6941 107.2139 109.6061 109.6066 109.956 109.9466 110.452 125.086 119.1724 115.7416 120.5969 119.5349 119.8681 118.4472 120.6258 120.927 125.4137 112.1763 122.41 118.3743 122.0548 119.5709 118.5957 119.9026 121.5017 119.4231 120.0968 120.48 119.1953 120.5312 120.2735 119.1543 118.8441 122.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 12 12 21 21 6 6 21 21 5 5 8 8 5 5 7 7 6 6 10 10 6 6 6 9 9 9 6 6 22 22 1 1 7 7 3 3 26 26 27 27 8 8 28 28 3 3 17 17 3 3 16 16 15 15 30 30 15 15 31 31 16 16 32 32 17 17 33 33 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 15 15 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 26 27 16 17 7 8 7 8 4 11 4 11 9 10 9 10 13 22 13 22 1 14 1 14 23 24 25 23 24 25 14 28 14 28 13 29 13 29 4 5 4 5 4 5 9 29 9 29 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 2 19 2 19 2 18 2 18 179.9624 -60.7198 60.6557 0.0598 -179.9497 -179.9867 0.0084 0.0554 -179.9495 0.0289 -179.991 179.9857 -0.0342 179.9922 -0.0032 -0.0029 -179.9983 -179.9955 -0.0004 -0.0005 179.9946 -179.9892 0.0057 0.0065 -179.9987 -0.0789 -120.9103 120.7578 179.9258 59.0944 -59.2375 0.0014 179.9993 -179.9936 0.0042 179.99 -0.0082 -0.0048 179.9969 -179.9148 0.1039 60.9926 -118.9888 -60.8268 119.1919 0.0011 179.9993 -179.9967 0.0015 179.9842 -0.0129 -0.0054 179.9975 -179.9868 0.0132 0.0041 -179.9959 0.0018 -179.9961 179.999 0.0011 0.0008 179.9992 -179.9992 -0.0008 -179.9951 0.003 0.0027 -179.9992 179.9938 -0.0043 -0.0046 179.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 11935 NPrTT= 59797 LenC2= 9657 LenP2D= 30346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.84D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00826 0.01025 0.01255 0.01491 0.01509 0.01731 0.01768 0.01900 0.01914 0.02006 0.02026 0.02078 0.02078 0.02092 0.02095 0.02098 0.02109 0.02111 0.02122 0.02131 0.02137 0.02142 0.02144 0.02158 0.03387 0.06228 0.06878 0.07394 0.07523 0.11199 0.13256 0.14007 0.14191 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16022 0.16049 0.16114 0.16895 0.21143 0.22066 0.22114 0.23005 0.23307 0.23745 0.24057 0.24589 0.24992 0.25000 0.25059 0.25078 0.25855 0.27020 0.28043 0.31572 0.32892 0.32923 0.33121 0.33362 0.33370 0.33733 0.33993 0.34604 0.34633 0.34725 0.34874 0.35010 0.35311 0.35675 0.37922 0.38934 0.41188 0.41534 0.41782 0.41845 0.43280 0.43553 0.44777 0.45225 0.45673 0.45774 0.45972 0.46190 0.46808 0.48829 0.52143 0.57872 0.83002 RFO step: Lambda=-1.80316549D-06. 1 2 3 0.00258728 0.00000836 0.00000000 0.00000177 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.46689 3.44426 2.77647 2.66312 2.39354 2.68915 2.60942 1.93759 2.71191 2.68639 2.67335 2.87144 2.65925 2.06221 2.65634 2.08246 2.08791 2.08789 2.90510 2.09253 2.09252 2.66774 2.06868 2.06524 2.67417 2.67493 2.67259 2.06614 2.66193 2.06732 2.65640 2.06645 2.66580 2.06640 2.06453 2.25119 2.05682 1.97517 2.06433 2.10714 2.11172 2.02577 2.16414 2.09327 2.09429 2.07427 2.11462 2.06892 2.04498 2.16929 1.99340 1.92962 1.92874 1.87286 1.87241 1.86087 1.91461 1.93340 1.93340 1.88969 1.88900 1.90265 2.22206 2.07171 1.98940 2.10781 2.08768 2.08769 2.05748 2.10367 2.12203 2.16106 2.01699 2.10513 2.08430 2.12224 2.07664 2.09307 2.08413 2.10598 2.08431 2.09695 2.10193 2.07799 2.10202 2.10318 2.08195 2.07967 2.12157 3.13351 -1.06450 1.04919 0.00339 -3.13791 -3.13731 0.00428 0.00651 -3.13508 -0.00159 -3.13599 3.13786 0.00346 -3.14090 0.00135 0.00069 -3.14024 3.14142 -0.00074 -0.00017 3.14085 3.14039 -0.00091 -0.00184 3.14005 0.00187 -2.11232 2.11481 -3.13904 1.02996 -1.02610 -0.00020 3.14137 -3.14121 0.00036 -3.14073 0.00094 0.00057 -3.14094 -3.13486 0.00021 1.03656 -2.11155 -1.02351 2.11156 0.00002 3.14153 -3.14156 -0.00004 -3.14111 0.00035 0.00017 -3.14155 3.14110 -0.00015 -0.00020 -3.14146 0.00004 3.14146 -3.14142 0.00000 0.00001 -3.14145 3.14126 -0.00020 3.14128 -0.00024 -0.00013 3.14154 -3.14131 0.00021 0.00015 -3.14151 0.00009 0.00009 0.00005 0.00018 0.00018 0.00002 0.00014 -0.00004 0.00002 0.00006 -0.00002 0.00005 0.00011 -0.00004 0.00005 0.00004 0.00004 0.00003 0.00032 0.00002 -0.00002 -0.00005 0.00001 0.00005 0.00016 -0.00002 -0.00010 0.00001 -0.00013 0.00006 0.00004 0.00005 0.00009 0.00005 0.00008 0.00021 0.00000 -0.00021 -0.00007 0.00012 -0.00005 0.00007 0.00008 -0.00015 -0.00001 0.00001 0.00000 -0.00004 0.00008 -0.00004 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00023 -0.00011 -0.00004 0.00004 -0.00009 -0.00002 0.00000 -0.00013 0.00013 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00010 -0.00001 -0.00009 0.00004 0.00002 -0.00006 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00006 -0.00004 -0.00003 0.00005 0.00003 -0.00008 -0.00004 0.00008 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00011 -0.00014 0.00012 -0.00012 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00009 -0.00015 0.00007 -0.00010 0.00012 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 -0.00023 0.00030 0.00000 0.00034 0.00060 -0.00021 -0.00001 0.00012 -0.00012 0.00010 0.00005 0.00042 0.00017 -0.00004 0.00015 0.00002 0.00002 0.00003 0.00046 0.00003 -0.00003 -0.00026 0.00001 0.00013 0.00021 -0.00009 -0.00015 0.00002 -0.00025 0.00010 0.00005 0.00009 0.00009 0.00009 0.00016 0.00041 0.00048 -0.00089 0.00013 -0.00009 -0.00004 0.00035 0.00027 -0.00063 -0.00016 0.00002 0.00014 0.00022 0.00026 -0.00049 0.00025 -0.00029 -0.00019 0.00001 0.00010 0.00012 0.00020 -0.00003 0.00014 0.00012 -0.00016 -0.00027 0.00021 -0.00051 0.00031 0.00005 0.00005 -0.00010 0.00029 -0.00030 0.00001 0.00022 0.00018 -0.00040 0.00014 0.00030 -0.00044 0.00026 -0.00001 -0.00025 0.00023 -0.00031 0.00008 0.00021 -0.00009 -0.00012 0.00035 0.00008 -0.00044 0.00063 0.00088 0.00061 -0.00035 -0.00026 -0.00034 -0.00031 -0.00049 -0.00046 0.00288 -0.00349 0.00302 -0.00334 -0.00007 -0.00014 -0.00010 -0.00017 0.00002 0.00008 0.00005 0.00011 0.00007 0.00008 0.00014 0.00015 -0.00091 -0.00088 -0.00073 -0.00098 -0.00096 -0.00081 0.00003 0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00372 0.00205 -0.00387 0.00190 -0.00353 0.00224 -0.00005 -0.00004 -0.00004 -0.00002 0.00005 0.00002 -0.00004 -0.00007 -0.00005 -0.00004 0.00003 0.00004 0.00002 0.00001 0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00038 -0.00005 0.00005 -0.00009 -0.00034 0.00009 0.00012 -0.00014 0.00005 -0.00003 -0.00006 -0.00025 0.00003 -0.00001 -0.00003 0.00011 0.00007 0.00005 0.00030 -0.00001 0.00002 0.00017 0.00002 0.00000 0.00006 0.00003 -0.00003 0.00003 0.00000 0.00004 0.00003 0.00003 0.00009 0.00002 -0.00012 0.00010 -0.00016 0.00006 -0.00030 0.00029 0.00001 -0.00013 -0.00009 0.00022 0.00007 0.00001 -0.00008 -0.00025 0.00000 0.00025 -0.00006 0.00017 0.00006 0.00002 -0.00010 -0.00010 0.00049 -0.00020 -0.00028 0.00006 0.00006 -0.00012 -0.00024 0.00015 0.00009 -0.00003 -0.00001 0.00003 -0.00017 0.00016 0.00001 -0.00001 -0.00013 0.00014 0.00001 -0.00014 0.00013 -0.00014 -0.00001 0.00015 -0.00015 0.00018 -0.00003 -0.00001 -0.00006 0.00007 -0.00017 0.00002 0.00015 -0.00069 -0.00043 -0.00090 0.00054 0.00048 0.00063 0.00071 0.00040 0.00048 0.00031 -0.00013 0.00053 0.00009 0.00024 0.00023 0.00016 0.00015 -0.00017 -0.00016 -0.00009 -0.00008 -0.00011 -0.00012 -0.00010 -0.00012 0.00140 0.00129 0.00127 0.00139 0.00128 0.00126 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00043 -0.00003 -0.00052 -0.00012 -0.00044 -0.00004 0.00007 0.00005 0.00003 0.00001 0.00000 0.00005 0.00006 0.00011 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-0.00362 0.00356 -0.00326 0.00017 0.00009 0.00006 -0.00002 -0.00015 -0.00009 -0.00004 0.00002 -0.00004 -0.00005 0.00004 0.00003 0.00049 0.00040 0.00054 0.00041 0.00032 0.00046 0.00000 0.00002 -0.00006 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00416 0.00202 -0.00440 0.00178 -0.00397 0.00220 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00007 0.00002 0.00004 -0.00005 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 3.46703 3.44451 2.77653 2.66337 2.39380 2.68903 2.60952 1.93756 2.71184 2.68645 2.67335 2.87161 2.65945 2.06215 2.65647 2.08259 2.08800 2.08796 2.90586 2.09255 2.09251 2.66765 2.06871 2.06536 2.67444 2.67487 2.67241 2.06618 2.66168 2.06746 2.65647 2.06657 2.66598 2.06651 2.06457 2.25170 2.05714 1.97434 2.06416 2.10734 2.11168 2.02599 2.16433 2.09286 2.09420 2.07429 2.11469 2.06889 2.04525 2.16905 1.99359 1.92950 1.92861 1.87289 1.87242 1.86088 1.91530 1.93317 1.93326 1.88986 1.88889 1.90227 2.22203 2.07135 1.98981 2.10784 2.08772 2.08763 2.05761 2.10353 2.12205 2.16128 2.01703 2.10487 2.08445 2.12240 2.07633 2.09319 2.08412 2.10588 2.08439 2.09681 2.10198 2.07819 2.10187 2.10313 2.08214 2.07977 2.12128 3.13345 -1.06406 1.04890 0.00358 -3.13769 -3.13702 0.00468 0.00643 -3.13506 0.00161 -3.13961 3.14142 0.00020 -3.14074 0.00144 0.00075 -3.14026 3.14127 -0.00082 -0.00021 3.14088 3.14035 -0.00096 -0.00180 3.14008 0.00236 -2.11192 2.11534 -3.13863 1.03028 -1.02564 -0.00020 3.14140 -3.14128 0.00032 -3.14073 0.00094 0.00058 -3.14093 -3.13902 0.00223 1.03216 -2.10978 -1.02749 2.11376 0.00003 3.14154 -3.14157 -0.00005 -3.14106 0.00041 0.00020 -3.14152 3.14105 -0.00018 -0.00023 -3.14147 0.00004 3.14146 -3.14144 -0.00002 0.00003 -3.14144 3.14126 -0.00021 3.14130 -0.00024 -0.00012 3.14152 -3.14133 0.00021 0.00013 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000070 0.009177 0.002585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.764999e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 13 13 14 15 15 16 16 17 17 18 18 19 19 9 20 11 15 12 6 12 21 7 8 9 10 13 22 14 23 24 25 12 26 27 14 28 29 16 17 18 30 19 31 20 32 20 33 1.8346 1.8226 1.4692 1.4093 1.2666 1.423 1.3808 1.0253 1.4351 1.4216 1.4147 1.5195 1.4072 1.0913 1.4057 1.102 1.1049 1.1049 1.5373 1.1073 1.1073 1.4117 1.0947 1.0929 1.4151 1.4155 1.4143 1.0934 1.4086 1.094 1.4057 1.0935 1.4107 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 6 6 12 5 5 7 6 6 9 6 6 13 1 1 7 7 7 7 23 23 24 3 3 3 12 12 26 4 4 5 8 8 14 9 9 13 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 2 2 18 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 15 12 21 21 7 8 8 9 10 10 13 22 22 7 14 14 23 24 25 24 25 25 12 26 27 26 27 27 5 11 11 14 28 28 13 29 29 16 17 17 18 30 30 19 31 31 20 32 32 20 33 33 18 19 19 118.289 128.9838 117.8473 113.1688 118.2773 120.7301 120.9926 116.0681 123.9962 119.9357 119.9942 118.8468 121.159 118.5401 117.169 124.2909 114.2133 110.5593 110.5088 107.3071 107.2812 106.6198 109.699 110.7755 110.7759 108.2712 108.2316 109.014 127.3144 118.7002 113.9842 120.7689 119.615 119.6161 117.8852 120.5316 121.5833 123.8198 115.5651 120.6151 119.4218 121.5955 118.9827 119.9241 119.4119 120.664 119.4222 120.1462 120.4317 119.06 120.4367 120.5033 119.2871 119.1561 121.5568 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 15 15 15 11 11 12 12 21 21 6 6 21 21 5 5 8 8 5 5 7 7 6 6 10 10 6 6 6 9 9 9 6 6 22 22 1 1 7 7 3 3 26 26 27 27 8 8 28 28 3 3 17 17 3 3 16 16 15 15 30 30 15 15 31 31 16 16 32 32 17 17 33 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 15 15 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 26 27 16 17 7 8 7 8 4 11 4 11 9 10 9 10 13 22 13 22 1 14 1 14 23 24 25 23 24 25 14 28 14 28 13 29 13 29 4 5 4 5 4 5 9 29 9 29 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 2 19 2 19 2 18 2 179.5369 -60.9915 60.1142 0.1944 -179.7887 -179.7547 0.2453 0.3733 -179.6268 -0.0909 -179.6788 179.7861 0.1981 -179.9605 0.0774 0.0395 -179.9225 179.9902 -0.0422 -0.0099 179.9577 179.9311 -0.0521 -0.1051 179.9116 0.1071 -121.0269 121.1694 -179.8536 59.0124 -58.7912 -0.0114 179.9875 -179.9782 0.0207 -179.9508 0.0537 0.0327 -179.9629 -179.6143 0.0121 59.3904 -120.9832 -58.6429 120.9835 0.001 179.9964 -179.998 -0.0025 -179.9723 0.0199 0.01 -179.9978 179.9721 -0.0084 -0.0117 -179.9922 0.0025 179.9922 -179.9899 -0.0002 0.0008 -179.9918 179.9811 -0.0116 179.9822 -0.0135 -0.0075 179.9968 -179.9839 0.0119 0.0088 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0719999999998 AuxInfo=1/0/N:10,13,14,8,18,19,16,17,11,7,20,15,9,6,12,2,1,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33ClClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s7;s3;s4s5s11;s8;s9s13;s3;s15;s15;s16;s17;s2s18s19;s5;s8;s10;s10;s10;s11;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.110646 0.000000 7.183799 5.847918 0.000000 6.931558 9.124501 3.537854 0.000000 5.142955 8.373847 2.571094 2.317517 0.000000 4.002990 9.714010 3.978371 2.943422 1.432222 0.000000 2.697498 10.033709 4.649394 4.346127 2.446613 1.421259 0.000000 4.500507 10.837199 5.000597 2.815186 2.476097 1.405429 2.453248 0.000000 1.729078 11.415495 6.036695 5.271303 3.711485 2.407674 1.400915 2.771542 0.000000 2.969169 9.158511 4.364610 5.176080 2.919949 2.567407 1.492126 3.844201 2.497335 0.000000 7.585310 6.747729 1.449664 2.376812 2.480082 3.857482 4.904428 4.512092 6.191493 5.050520 0.000000 6.458774 8.152233 2.401849 1.216286 1.393792 2.520434 3.769486 2.991278 4.924716 4.305108 1.533486 0.000000 3.980933 12.115436 6.314269 4.146974 3.748490 2.428690 2.828060 1.395671 2.398643 4.319068 5.902376 4.385898 0.000000 2.685785 12.393939 6.769258 5.226100 4.246150 2.814082 2.459775 2.425128 1.395543 3.805234 6.638048 5.203724 1.396267 0.000000 8.311758 4.472123 1.383091 4.756600 3.945963 5.337007 5.894823 6.383687 7.294635 5.389273 2.426413 3.704582 7.693192 8.104916 0.000000 9.622334 3.994058 2.472242 5.217238 4.968936 6.398850 7.120831 7.285481 8.508913 6.735955 2.874299 4.380240 8.649628 9.208408 1.398847 0.000000 8.177597 3.986160 2.318767 5.856327 4.565294 5.816416 6.049192 7.036867 7.429337 5.210252 3.663583 4.703650 8.242379 8.428676 1.410887 2.462314 0.000000 10.693672 2.693183 3.711493 6.616512 6.270002 7.687875 8.298091 8.638985 9.697532 7.748616 4.271518 5.767257 9.988646 10.480061 2.403572 1.399763 2.820545 0.000000 9.416253 2.695371 3.606820 7.121597 5.950308 7.206022 7.397672 8.424058 8.764236 6.468686 4.829472 6.008571 9.632482 9.798564 2.408591 2.826355 1.390318 2.447195 0.000000 10.586142 1.722183 4.126716 7.427583 6.661833 8.016227 8.399863 9.120114 9.792530 7.618007 5.052428 6.435367 10.407560 10.724849 2.749941 2.413375 2.409108 1.395119 1.402865 0.000000 5.128066 7.637921 2.083618 3.211430 1.035757 2.098041 2.566678 3.372973 3.958542 2.457831 2.593278 2.093625 4.525859 4.774483 3.349545 4.554245 3.718853 5.747027 5.108136 5.954827 0.000000 5.597740 10.807137 4.981466 2.083184 2.719482 2.174846 3.448517 1.097319 3.868834 4.738208 4.190857 2.680022 2.159687 3.414882 6.338779 7.057032 7.186405 8.446714 8.546940 9.085927 3.739470 0.000000 4.067304 8.072557 3.377763 4.818512 2.503907 2.733569 2.184967 4.132148 3.442229 1.098256 4.243530 3.780475 4.900276 4.640284 4.319442 5.683840 4.114599 6.661594 5.387943 6.521252 1.719950 4.842696 0.000000 2.860072 9.457366 4.979010 5.900516 3.685962 3.294375 2.148516 4.478976 2.805900 1.102895 5.734033 5.039616 4.808553 4.136608 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0719999999998 AuxInfo=1/0/N:10,13,14,8,18,19,16,17,11,7,20,15,9,6,12,2,1,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33ClClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s7;s3;s4s5s11;s8;s9s13;s3;s15;s15;s16;s17;s2s18s19;s5;s8;s10;s10;s10;s11;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.329083 0.000000 7.210616 6.028898 0.000000 7.151182 9.320843 3.632520 0.000000 5.253984 8.602390 2.596707 2.373066 0.000000 4.117220 9.918462 3.976056 3.045482 1.423039 0.000000 2.801260 10.206607 4.601482 4.457135 2.453451 1.435083 0.000000 4.623511 11.065810 5.041744 2.925557 2.472519 1.421574 2.486226 0.000000 1.834599 11.600357 6.005249 5.388084 3.718642 2.417655 1.414676 2.789244 0.000000 3.063699 9.293241 4.276609 5.291030 2.958850 2.608998 1.519502 3.904224 2.540791 0.000000 7.637571 6.911849 1.469247 2.416152 2.448637 3.836588 4.860196 4.536097 6.165301 4.984610 0.000000 6.575024 8.354713 2.458604 1.266606 1.380843 2.530637 3.780573 3.021804 4.943739 4.322873 1.537314 0.000000 4.089664 12.345433 6.351219 4.269379 3.754788 2.449743 2.864046 1.407216 2.413518 4.382384 5.933733 4.427172 0.000000 2.774305 12.609603 6.781009 5.360856 4.263153 2.840135 2.493581 2.450664 1.405677 3.864165 6.652997 5.246627 1.411710 0.000000 8.343990 4.622598 1.409261 4.857024 4.001095 5.361931 5.869043 6.450940 7.283378 5.312140 2.471286 3.778562 7.755467 8.138677 0.000000 9.664915 4.112586 2.491685 5.257540 4.992805 6.408032 7.092679 7.334602 8.496803 6.666642 2.895604 4.414654 8.701254 9.238540 1.415109 0.000000 8.268779 4.106909 2.389848 6.020975 4.712455 5.923468 6.105203 7.174938 7.494496 5.212726 3.739968 4.840267 8.372478 8.532309 1.415512 2.458951 0.000000 10.770586 2.793674 3.761562 6.666818 6.332078 7.732015 8.309513 8.715131 9.723192 7.722400 4.309261 5.823346 10.067731 10.542328 2.443147 1.414273 2.830757 0.000000 9.534693 2.795935 3.693745 7.280763 6.110477 7.332077 7.481228 8.577436 8.857339 6.506383 4.914546 6.149336 9.781039 9.925495 2.444847 2.838882 1.408632 2.457971 0.000000 10.697036 1.822622 4.206682 7.537861 6.784762 8.113064 8.460597 9.245347 9.865430 7.638033 5.122547 6.542535 10.532340 10.831739 2.799976 2.435036 2.429953 1.405705 1.410683 0.000000 5.279318 7.820753 1.998527 3.211762 1.025326 2.107000 2.606447 3.382186 4.006920 2.532399 2.453035 2.017945 4.554047 4.824544 3.316687 4.489962 3.819316 5.738233 5.227715 6.023577 0.000000 5.714748 11.022479 5.028366 2.170120 2.688571 2.169950 3.463967 1.091273 3.880378 4.776062 4.221218 2.695590 2.181805 3.444825 6.412007 7.109383 7.320341 8.518753 8.691791 9.203145 3.705552 0.000000 4.165685 8.207036 3.277945 4.921788 2.558514 2.780021 2.212870 4.194945 3.485097 1.101991 4.167588 3.797691 4.965653 4.701444 4.231996 5.604410 4.116725 6.628985 5.427718 6.539124 1.809178 4.880844 0.000000 2.934721 9.575818 4.886699 6.015504 3.724620 3.331412 2.169973 4.534261 2.845600 1.104875 5.667678 5.058561 4.866494 4.189359 5.818594 7.188004 5.579874 8.170715 6.796981 7.987064 3.274936 5.437271 1.777516 0.000000 2.932694 9.600522 4.896908 6.014396 3.726575 3.331618 2.169326 4.533443 2.843332 1.104863 5.672342 5.059008 4.864470 4.186662 5.834388 7.202739 5.601566 8.189061 6.821242 8.009476 3.281259 5.436684 1.777212 1.771942 0.000000 8.308473 6.890469 2.130493 2.713669 3.169368 4.486953 5.546468 5.064081 6.816385 5.696768 1.107318 2.157980 6.453116 7.239839 2.786779 2.874071 4.102804 4.225163 5.138695 5.168613 3.223394 4.642704 4.884457 6.489433 6.242611 0.000000 8.307938 6.879217 2.130493 2.708220 3.168933 4.483941 5.546266 5.056713 6.814105 5.701563 1.107311 2.157458 6.445456 7.234498 2.780628 2.864594 4.096785 4.214415 5.130354 5.158315 3.224977 4.633035 4.892926 6.243623 6.498456 1.803121 0.000000 4.946562 13.233933 7.209200 4.680956 4.637447 3.440121 3.958741 2.168209 3.409843 5.476993 6.629038 5.093175 1.094697 2.172259 8.618340 9.472018 9.324883 10.862858 10.730673 11.413430 5.512667 2.512886 6.044758 5.939081 5.936794 7.078333 7.068814 0.000000 2.882584 13.655136 7.864548 6.373987 5.355805 3.932844 3.472558 3.448437 2.175123 4.715677 7.743062 6.324459 2.191660 1.092877 9.213869 10.327537 9.564541 11.624858 10.948751 11.887677 5.897395 4.360715 5.640627 4.918007 4.914724 8.317491 8.311749 2.525158 0.000000 9.952328 4.960244 2.782636 4.726758 4.964292 6.381619 7.259860 7.124574 8.626842 7.057683 2.590948 4.109920 8.524153 9.216573 2.195264 1.093354 3.458027 2.166587 3.932106 3.420103 4.677191 6.743152 6.055588 7.637990 7.648955 2.377829 2.368767 9.196861 10.309019 0.000000 7.355556 4.975960 2.580601 6.096385 4.408333 5.445714 5.397387 6.788511 6.741487 4.338013 4.047132 4.847677 7.877428 7.876759 2.172876 3.443787 1.093978 3.924632 2.180109 3.429082 3.416839 7.091969 3.274833 4.644466 4.668091 4.538511 4.534788 8.885514 8.868447 4.356769 0.000000 11.780149 2.923625 4.662705 7.211510 7.167363 8.585046 9.256836 9.476849 10.665088 8.747373 4.969314 6.506491 10.855906 11.417344 3.436969 2.179291 3.924251 1.093518 3.446621 2.174619 6.660359 9.182231 7.661831 9.211794 9.229311 4.754152 4.742882 11.594385 12.506623 2.493250 5.018145 0.000000 9.716532 2.926679 4.566233 8.194774 6.819305 7.940989 7.910247 9.252620 9.236280 6.777216 5.879652 7.017271 10.382738 10.394459 3.439359 3.932349 2.177287 3.446310 1.093491 2.179845 5.870926 9.465164 5.753352 6.964809 6.991787 6.142576 6.134591 11.375245 11.377324 5.025525 2.520512 4.346013 0.000000 0.6013710 0.0920074 0.0798809 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 222 222 222 222 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 59797 LenC2= 9615 LenP2D= 30139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.49D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 222 222 222 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1703.14489021725 -1703.12136521400 0.023525003251 -1703.38174553122 -0.260380317220 -1703.38848350378 -0.006737972567 -1703.51872867504 -0.130245171258 -1703.52147025790 -0.002741582855 -1703.52240471016 -0.000934452266 -1703.52257870935 -0.000173999184 -1703.52258563970 -0.000006930356 -1703.52260183126 -0.000016191555 -1703.52260146406 0.000000367201 -1703.52260211137 -0.000000647311 -1703.52260229719 -0.000000185821 -1703.52260233193 -0.000000034740 -1703.52260233467 -0.000000002740 -1703.52260233480 -0.000000000131 -1703.52260233480 -0.000000000004 -1703.52260233480 0.000000000008 -1703.52260233 18 1.698150095097e+03 -7.243237463570e+03 2.225878914054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.62978404e-01 -1.07349974e-01 2.07153835e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020282755 -0.008950587 0.040850840 -0.044302688 -0.009245316 0.016466362 0.008918397 0.001197067 -0.001002269 0.025388796 0.020358398 -0.064655712 0.002014555 -0.001727148 0.007144162 -0.014222717 -0.001334424 -0.000541833 -0.003135533 0.000975633 -0.004779803 -0.002858255 0.004840318 -0.018827082 -0.009501199 0.006135894 -0.026279580 -0.007680953 -0.003663971 0.010357916 0.003152350 -0.001321629 0.006281219 -0.022619437 -0.017598485 0.055538162 0.004719128 0.001970244 -0.005308097 0.009641134 0.001367822 -0.001270403 0.007403393 -0.002750924 0.013052693 0.001685418 0.001501168 -0.004895611 -0.003169239 0.000247909 -0.002157047 -0.004820329 0.000774827 -0.004838831 -0.000658263 -0.002348923 0.008472863 0.022555829 0.004817459 -0.008678470 -0.001153683 0.003860677 -0.014650098 0.000533476 -0.001523578 0.005788305 -0.002496258 -0.000582465 0.001090901 -0.000127778 0.000483808 0.001832529 0.000084582 -0.001345183 0.001312791 0.001825215 0.002240962 -0.003506721 0.002074111 0.000160529 -0.004028810 0.001594248 0.000709997 -0.001963079 0.003061694 -0.000064856 0.001395996 0.000934426 0.001379028 -0.004676068 0.003412657 -0.000010125 0.001430758 -0.001568009 -0.000065241 -0.000380777 -0.000967823 -0.000488884 0.001424794 0.064655712 0.013097711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1703.54106982175 -1703.54117086651 -0.000101044761 -1703.54117064988 0.000000216632 -1703.54123013910 -0.000059489221 -1703.54122728724 0.000002851864 -1703.54123078128 -0.000003494038 -1703.54123076445 0.000000016829 -1703.54123079307 -0.000000028622 -1703.54123079364 -0.000000000569 -1703.54123079379 -0.000000000151 -1703.54123079382 -0.000000000035 -1703.54123079 11 1.697120643038e+03 -7.193716650159e+03 2.201643006905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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-0.00284 0.00779 -0.04593 -0.01666 -0.05380 0.00435 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97462 1.01023 1.08731 0.92953 1.79961 1.80152 1.78645 0.22747 0.22797 0.22864 0.88431 0.90143 0.71486 0.89358 0.96741 0.66230 0.74383 1.22402 0.97459 1.01040 1.08806 0.92860 1.78449 1.80197 1.80107 0.22871 0.22789 0.22744 0.69119 0.90788 0.90195 0.61476 0.96817 0.92825 1.13227 0.85944 0.93603 0.90882 1.07271 1.29849 1.07297 0.32659 0.45870 0.26874 1.13252 0.85918 0.97355 0.86476 1.28032 1.03325 1.06331 0.40436 0.37230 0.25845 1.15912 0.83112 0.82338 0.74619 0.98315 1.13249 1.01401 0.14626 0.44770 0.17152 1.17438 0.81399 0.76121 0.34842 0.80874 0.82894 0.93230 -0.07440 0.18063 -0.12668 1.17433 0.81394 0.74839 0.39452 0.89605 0.81102 0.88726 -0.13019 0.19215 -0.05479 1.17434 0.81407 0.75165 0.55078 0.91454 0.77795 0.93785 0.03659 0.22785 0.17494 1.17450 0.81384 0.74587 0.69331 0.91925 0.84150 0.77159 -0.01244 0.23956 0.01539 1.17417 0.81430 0.72053 0.73280 0.90461 0.93452 0.89627 0.19975 0.23466 0.17672 1.17438 0.81406 0.74617 0.66256 0.91226 0.96150 0.73007 0.14884 0.18979 0.05819 1.17450 0.81405 0.78727 0.26364 0.89302 0.75676 0.84244 0.10548 0.15686 0.09397 1.17440 0.81411 0.75474 0.54218 0.92628 0.76904 0.91270 0.03205 0.23499 0.06219 1.17436 0.81410 0.75259 0.51983 0.94120 0.78917 0.89267 0.15476 0.21266 0.00872 1.17446 0.81407 0.77700 0.27903 0.76904 0.82532 0.93712 -0.02893 0.17254 -0.14447 1.17432 0.81417 0.74916 0.52395 0.90040 0.81053 0.92775 -0.01244 0.26657 0.16880 1.17434 0.81412 0.75058 0.54585 0.93213 0.79479 0.90068 0.12362 0.23033 0.09894 1.17438 0.81406 0.75216 0.54116 0.93328 0.77644 0.90390 0.11469 0.20176 -0.00618 1.17439 0.81411 0.75563 0.51468 0.89788 0.77960 0.93536 -0.05701 0.22324 0.14389 1.17448 0.81403 0.74807 0.64722 0.77484 0.84325 0.92288 -0.03971 0.23254 0.00286 0.48344 0.16251 0.50472 0.18390 0.51832 0.27195 0.50482 0.23337 0.50481 0.23332 0.50774 0.24108 0.50769 0.24117 0.51451 0.24949 0.51146 0.22989 0.51501 0.22491 0.51111 0.24082 0.51099 0.23113 0.51088 0.22920 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.065087 -0.053242 -0.334766 -0.242005 -0.454933 0.352470 0.267325 -0.360558 -0.202374 -0.788330 -0.397825 0.112010 -0.222683 -0.260065 0.424809 -0.323211 -0.365389 -0.205664 -0.181782 -0.120454 0.354050 0.311380 0.209737 0.261802 0.261876 0.251179 0.251145 0.235994 0.258651 0.260074 0.248073 0.257875 0.259916 0.00000 -4.02173830e-01 -9.98176052e-02 1.84613039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0222 -0.2537 0.4692 1.1530 -142.0024 -134.9514 -132.8482 -1.4731 3.8152 -0.3033 -5.4017 1.6493 3.7525 -1.4731 3.8152 -0.3033 118.0071 93.7730 -44.4914 5.1006 72.2703 -127.4432 -35.8889 15.3740 -25.5107 -1.8646 -13813.8270 -517.2954 -2162.0630 -761.8275 137.4253 -793.6829 293.1743 114.3333 298.4784 -2435.7063 -2556.9529 -428.5068 68.4597 49.2865 -221.8686 0 -1703.5412308 9.305E-9 1.149E-4 -4.0160625,1.2261784,2.7898842,-1.0952458,2.8364826,-0.2255287 C01 [X(C15H13Cl2N1O2)] -0.4021738 -0.0998176 0.184613 @ 0.000004559 -0.000028273 0.000100289 -0.000084060 -0.000016867 0.000028813 0.000020620 -0.000032476 -0.000037068 0.000048227 -0.000240829 -0.000258957 0.000322429 -0.000156260 0.000057418 -0.000049438 -0.000033080 -0.000011223 0.000005501 0.000016835 -0.000127214 -0.000056287 0.000013371 -0.000064713 -0.000015123 -0.000022934 0.000053966 0.000040747 0.000004560 0.000017513 -0.000056954 -0.000228952 -0.000015839 -0.000040270 0.000722024 0.000331219 0.000111212 -0.000004141 0.000073545 -0.000080508 0.000028550 -0.000133734 0.000043756 -0.000024640 0.000107213 -0.000209880 -0.000025457 0.000018667 -0.000213142 -0.000016450 -0.000013952 0.000175471 0.000032913 -0.000045629 0.000235907 0.000051467 -0.000100126 -0.000096223 -0.000006703 -0.000009039 -0.000065736 0.000018532 -0.000097609 0.000023440 -0.000004340 0.000038415 -0.000048181 -0.000028150 0.000015256 0.000000432 0.000028994 0.000026133 0.000019756 -0.000026229 0.000014340 -0.000089546 0.000008738 -0.000003115 0.000018692 -0.000017158 -0.000010779 0.000018185 0.000002747 -0.000000239 0.000047567 -0.000002083 0.000024345 -0.000037578 -0.000003067 -0.000016291 0.000042340 -0.000006956 0.000036032 -0.000031924 0.000008884 -0.000040044 -0.000003991 -0.000012570 0.000042408 297.0719999999998 AuxInfo=1/0/N:10,13,14,8,18,19,16,17,11,7,20,15,9,6,12,2,1,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33ClClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s7;s3;s4s5s11;s8;s9s13;s3;s15;s15;s16;s17;s2s18s19;s5;s8;s10;s10;s10;s11;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000295210 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H13Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.0719999999998 0 1 AuxInfo=1/0/N:10,13,14,8,18,19,16,17,11,7,20,15,9,6,12,2,1,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33ClClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s7;s3;s4s5s11;s8;s9s13;s3;s15;s15;s16;s17;s2s18s19;s5;s8;s10;s10;s10;s11;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5312.inp" -scrdir="/scratch/" chk=000295210-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295210 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000770 0.000127 0.055198 0.017345 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.203827e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1591.4117987219 242 556 242 80 80 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0719999999998 AuxInfo=1/0/N:10,13,14,8,18,19,16,17,11,7,20,15,9,6,12,2,1,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33ClClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s7;s3;s4s5s11;s8;s9s13;s3;s15;s15;s16;s17;s2s18s19;s5;s8;s10;s10;s10;s11;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.329083 0.000000 7.210616 6.028898 0.000000 7.151182 9.320843 3.632519 0.000000 5.253984 8.602390 2.596707 2.373066 0.000000 4.117220 9.918462 3.976055 3.045483 1.423038 0.000000 2.801260 10.206607 4.601481 4.457135 2.453450 1.435082 0.000000 4.623511 11.065809 5.041744 2.925557 2.472519 1.421575 2.486226 0.000000 1.834599 11.600356 6.005248 5.388084 3.718641 2.417655 1.414676 2.789243 0.000000 3.063699 9.293242 4.276609 5.291030 2.958849 2.608997 1.519502 3.904223 2.540791 0.000000 7.637571 6.911849 1.469247 2.416151 2.448637 3.836588 4.860196 4.536097 6.165301 4.984610 0.000000 6.575024 8.354713 2.458604 1.266605 1.380843 2.530637 3.780573 3.021804 4.943739 4.322872 1.537314 0.000000 4.089664 12.345433 6.351218 4.269379 3.754788 2.449744 2.864046 1.407215 2.413518 4.382384 5.933733 4.427171 0.000000 2.774306 12.609603 6.781009 5.360856 4.263153 2.840134 2.493580 2.450664 1.405676 3.864165 6.652997 5.246626 1.411710 0.000000 8.343990 4.622598 1.409262 4.857024 4.001095 5.361930 5.869043 6.450940 7.283378 5.312140 2.471286 3.778562 7.755467 8.138676 0.000000 9.664914 4.112586 2.491685 5.257539 4.992805 6.408031 7.092679 7.334602 8.496803 6.666642 2.895604 4.414654 8.701253 9.238539 1.415109 0.000000 8.268779 4.106909 2.389848 6.020975 4.712455 5.923467 6.105203 7.174938 7.494496 5.212726 3.739968 4.840267 8.372478 8.532308 1.415512 2.458951 0.000000 10.770586 2.793673 3.761563 6.666818 6.332079 7.732015 8.309513 8.715131 9.723192 7.722400 4.309262 5.823347 10.067731 10.542328 2.443148 1.414274 2.830757 0.000000 9.534692 2.795935 3.693746 7.280763 6.110478 7.332077 7.481229 8.577437 8.857339 6.506384 4.914547 6.149336 9.781039 9.925494 2.444848 2.838883 1.408632 2.457971 0.000000 10.697035 1.822622 4.206682 7.537861 6.784762 8.113064 8.460597 9.245347 9.865430 7.638033 5.122547 6.542535 10.532340 10.831738 2.799976 2.435036 2.429953 1.405705 1.410683 0.000000 5.279318 7.820752 1.998526 3.211763 1.025327 2.107000 2.606447 3.382186 4.006920 2.532399 2.453036 2.017946 4.554047 4.824544 3.316687 4.489961 3.819316 5.738233 5.227715 6.023577 0.000000 5.714747 11.022478 5.028366 2.170121 2.688571 2.169950 3.463966 1.091272 3.880378 4.776061 4.221218 2.695590 2.181804 3.444824 6.412007 7.109383 7.320341 8.518754 8.691792 9.203145 3.705552 0.000000 4.165684 8.207036 3.277945 4.921788 2.558513 2.780020 2.212870 4.194945 3.485097 1.101991 4.167589 3.797691 4.965653 4.701444 4.231996 5.604410 4.116725 6.628986 5.427718 6.539124 1.809178 4.880844 0.000000 2.934721 9.575818 4.886698 6.015504 3.724620 3.331411 2.169974 4.534261 2.845600 1.104875 5.667678 5.058561 4.866494 4.189359 5.818593 7.188004 5.579874 8.170716 6.796981 7.987063 3.274935 5.437270 1.777516 0.000000 2.932693 9.600522 4.896909 6.014397 3.726575 3.331618 2.169327 4.533443 2.843332 1.104864 5.672343 5.059009 4.864470 4.186663 5.834388 7.202739 5.601567 8.189061 6.821242 8.009475 3.281260 5.436685 1.777212 1.771942 0.000000 8.308473 6.890469 2.130493 2.713668 3.169367 4.486953 5.546468 5.064081 6.816385 5.696768 1.107317 2.157980 6.453115 7.239839 2.786779 2.874071 4.102804 4.225163 5.138695 5.168613 3.223394 4.642704 4.884457 6.489432 6.242611 0.000000 8.307938 6.879217 2.130493 2.708219 3.168933 4.483940 5.546265 5.056712 6.814104 5.701562 1.107311 2.157457 6.445455 7.234497 2.780629 2.864594 4.096785 4.214416 5.130354 5.158315 3.224977 4.633035 4.892926 6.243622 6.498456 1.803121 0.000000 4.946562 13.233933 7.209199 4.680957 4.637447 3.440122 3.958740 2.168209 3.409842 5.476992 6.629038 5.093175 1.094696 2.172258 8.618340 9.472017 9.324883 10.862858 10.730673 11.413430 5.512667 2.512886 6.044758 5.939081 5.936795 7.078333 7.068814 0.000000 2.882584 13.655135 7.864547 6.373987 5.355805 3.932844 3.472557 3.448437 2.175122 4.715676 7.743062 6.324459 2.191660 1.092877 9.213868 10.327536 9.564540 11.624858 10.948751 11.887677 5.897395 4.360714 5.640626 4.918007 4.914724 8.317490 8.311748 2.525157 0.000000 9.952327 4.960244 2.782636 4.726757 4.964292 6.381618 7.259860 7.124573 8.626841 7.057683 2.590948 4.109919 8.524152 9.216572 2.195264 1.093354 3.458027 2.166588 3.932107 3.420103 4.677191 6.743152 6.055587 7.637990 7.648956 2.377829 2.368767 9.196861 10.309018 0.000000 7.355556 4.975960 2.580601 6.096385 4.408333 5.445713 5.397388 6.788511 6.741488 4.338013 4.047132 4.847677 7.877428 7.876759 2.172875 3.443786 1.093978 3.924631 2.180108 3.429082 3.416839 7.091969 3.274833 4.644466 4.668091 4.538510 4.534788 8.885514 8.868447 4.356769 0.000000 11.780149 2.923624 4.662706 7.211510 7.167364 8.585046 9.256836 9.476849 10.665088 8.747373 4.969314 6.506492 10.855906 11.417344 3.436969 2.179292 3.924251 1.093518 3.446622 2.174619 6.660360 9.182232 7.661831 9.211794 9.229312 4.754152 4.742883 11.594385 12.506623 2.493250 5.018145 0.000000 9.716531 2.926679 4.566234 8.194774 6.819305 7.940988 7.910247 9.252620 9.236280 6.777216 5.879652 7.017271 10.382737 10.394459 3.439359 3.932349 2.177288 3.446309 1.093490 2.179845 5.870925 9.465164 5.753352 6.964809 6.991787 6.142576 6.134591 11.375245 11.377323 5.025525 2.520511 4.346013 0.000000 C15H13Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0719999999998 AuxInfo=1/0/N:10,13,14,8,18,19,16,17,11,7,20,15,9,6,12,2,1,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33ClClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s7;s3;s4s5s11;s8;s9s13;s3;s15;s15;s16;s17;s2s18s19;s5;s8;s10;s10;s10;s11;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6013710 0.0920074 0.0798809 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= 11935 NPrTT= 59797 LenC2= 9615 LenP2D= 30139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.49D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 222 222 222 222 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1703.18666185011 -1703.09424054586 0.092421304246 -1703.37764274046 -0.283402194594 -1703.39431569680 -0.016672956341 -1703.53414502888 -0.139829332078 -1703.53975599163 -0.005610962753 -1703.54101054699 -0.001254555365 -1703.54125218432 -0.000241637327 -1703.54126493712 -0.000012752803 -1703.54127173495 -0.000006797829 -1703.54127028094 0.000001454009 -1703.54127233337 -0.000002052425 -1703.54127227469 0.000000058673 -1703.54127239814 -0.000000123443 -1703.54127240505 -0.000000006915 -1703.54127240545 -0.000000000400 -1703.54127240551 -0.000000000055 -1703.54127240553 -0.000000000024 -1703.54127241 18 1.697120445089e+03 -7.193716041177e+03 2.201642524960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467264. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 5.30D+02 1.03D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.33D+02 2.26D+00. 99 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 7.76D-01 1.21D-01. 99 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 7.65D-04 3.39D-03. 84 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.97D-07 3.21D-05. 19 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.44D-11 3.90D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.32D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.16D-14 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.846 1.471 219.858 0.208 -0.223 81.218 486.852 12.652 464.083 0.420 -0.680 122.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2416.700S 2018-04-16T16:33:46.000+02:00 -100.71123 -100.70629 -18.82818 -18.75661 -14.05532 -10.02653 -9.99558 -9.98776 -9.97802 -9.97090 -9.97063 -9.94199 -9.93921 -9.93879 -9.93762 -9.93514 -9.91978 -9.91861 -9.91490 -9.90972 -9.19023 -9.18536 -7.01607 -7.01093 -7.00218 -7.00193 -6.99756 -6.99710 -1.00456 -0.96808 -0.88202 -0.82331 -0.81366 -0.77627 -0.76196 -0.72477 -0.71453 -0.70762 -0.67772 -0.65879 -0.63981 -0.59882 -0.58452 -0.56105 -0.55618 -0.52129 -0.51198 -0.50434 -0.46594 -0.46071 -0.45056 -0.44552 -0.43204 -0.42821 -0.42147 -0.40694 -0.40170 -0.39387 -0.38357 -0.38346 -0.37089 -0.36758 -0.36583 -0.36157 -0.35340 -0.33929 -0.33267 -0.32800 -0.32575 -0.32058 -0.30200 -0.27947 -0.27746 -0.27221 -0.27175 -0.25703 -0.22508 -0.22490 -0.21734 -0.20872 -0.07023 -0.06516 -0.05295 -0.04896 -0.02406 -0.02143 -0.01416 0.01662 0.05524 0.07491 0.07519 0.07724 0.08766 0.10797 0.11598 0.11752 0.11952 0.12677 0.13515 0.13945 0.14709 0.16043 0.16518 0.16797 0.17033 0.18269 0.18457 0.19068 0.19459 0.21209 0.22029 0.22654 0.23888 0.23946 0.25048 0.26434 0.26845 0.27225 0.27382 0.27778 0.28852 0.29288 0.29740 0.30393 0.31155 0.32969 0.33099 0.33329 0.33925 0.33951 0.34090 0.35587 0.35747 0.36339 0.36645 0.36742 0.37359 0.38297 0.39011 0.39430 0.40219 0.40346 0.40560 0.40878 0.41472 0.41873 0.42421 0.44070 0.45179 0.46181 0.47620 0.48812 0.49330 0.50681 0.52058 0.52881 0.53719 0.56478 0.58283 0.58709 0.59566 0.59968 0.60448 0.61146 0.62371 0.66264 0.67089 0.67814 0.68726 0.68748 0.69526 0.71143 0.72607 0.75309 0.76901 0.79575 0.79839 0.82907 0.83285 0.84788 0.86263 0.87492 0.89486 0.91506 0.91709 0.92999 0.93404 0.95480 0.96852 0.98317 1.00297 1.02202 1.02890 1.05240 1.05674 1.06137 1.08976 1.10353 1.11793 1.15696 1.17254 1.18482 1.23121 1.25344 1.27843 1.28569 1.30349 1.34345 1.35938 1.41066 1.44399 1.45489 1.69282 1.78174 5.86684 5.87510 5.89796 5.90135 5.91045 5.93281 8.79626 8.82391 22.23903 22.28429 22.41438 22.48274 22.54010 22.54242 22.57019 22.58109 22.59435 22.61051 22.64299 22.66292 22.69197 22.74569 22.77553 31.49132 41.52433 41.54578 217.69775 217.72748 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.065096 -0.053239 -0.334723 -0.241986 -0.454879 0.352428 0.267271 -0.360647 -0.202300 -0.788321 -0.398005 0.112003 -0.222627 -0.260141 0.424978 -0.323390 -0.365311 -0.205668 -0.181817 -0.120393 0.354049 0.311488 0.209726 0.261784 0.261865 0.251188 0.251167 0.236000 0.258681 0.260078 0.248047 0.257865 0.259925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O N C C C C C C C C C C C C C C C -0.065096 -0.053239 -0.334723 -0.241986 -0.100830 0.352428 0.267271 -0.049158 -0.202300 -0.054946 0.104350 0.112003 0.013373 -0.001460 0.424978 -0.063312 -0.117264 0.052197 0.078108 -0.120393 0.00000 4.15135623e-01 -1.82604268e-01 6.90117742e-03 3.01846360e+02 1.47145140e+00 2.19857839e+02 2.08354950e-01 -2.22941143e-01 8.12178426e+01 -116.3821 -2.1226 -1.6798 0.0019 0.0019 0.0023 8.3428 20.9331 25.8874 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -116.3778 20.7931 25.8637 32.7522 52.5728 64.0554 117.6784 118.7269 141.6371 156.9182 159.1037 214.8690 234.3614 256.4971 289.5900 298.1305 318.8754 332.8262 371.8936 413.7249 414.9568 445.4425 477.1284 496.4199 503.7747 528.9760 552.8356 577.5906 598.2491 624.1753 648.0823 694.4822 713.1790 714.1911 770.2339 788.9582 793.8262 804.8783 809.9771 821.1107 852.2708 914.4769 931.1852 947.5849 950.6446 991.4461 991.5706 992.1435 1004.5016 1005.0024 1034.3999 1073.1888 1074.0063 1110.6047 1141.0916 1176.3706 1198.7098 1204.7149 1205.3027 1215.4585 1226.7101 1290.9862 1296.7310 1339.0057 1364.6102 1376.0624 1403.7764 1409.1922 1429.4068 1451.7439 1452.7405 1460.0008 1475.0802 1478.9584 1525.6388 1584.9881 1589.1868 1605.2783 1609.6772 1632.4516 2983.0819 2993.6135 3048.3636 3070.6302 3094.1704 3149.8354 3158.0877 3160.1000 3177.7252 3179.0453 3181.0729 3192.1353 3483.8827 1.0434 6.2790 3.9129 10.1454 6.7662 7.0567 8.7367 5.1517 5.9681 2.6687 7.7355 4.0540 9.3978 8.8204 5.8344 4.0369 7.0395 5.8526 8.0190 6.3165 2.9927 8.1403 4.0851 2.7257 3.3995 5.6731 4.4991 5.5171 3.7069 7.0509 8.6213 3.5511 2.4349 5.5454 1.1877 4.9856 1.5309 1.2640 6.6159 1.5671 5.2635 1.3594 1.3389 3.7538 1.3501 1.3460 5.5014 3.9652 1.8014 2.0081 1.4835 2.3969 2.2992 1.3049 1.8913 1.1815 1.6240 1.0737 2.3148 3.9201 2.2753 1.2788 2.0853 1.4243 7.0453 5.4445 3.5967 1.2965 2.6541 1.3082 1.9151 1.0427 1.8429 1.3599 2.4577 4.1656 7.0308 6.6091 6.3509 5.5210 1.0554 1.0379 1.1067 1.0979 1.0971 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