Gaussian 09 GINC-KIMIK2031 CBGUSER 000236653 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 265.60769999999985 0 1 AuxInfo=1/0/N:19,18,17,7,16,15,6,12,10,9,13,8,14,11,1,5,4,3,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33ClOO1O1NCCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;;s9;s3s8s9;s2s7;s1s8;s4s10s13;s9;s10;s15;s16s17;s2;s6;s6;s7;s7;s5;s12;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17549.inp" -scrdir="/scratch/" chk=000236653.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 000236653 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 15 15 16 16 17 17 18 19 19 19 13 12 19 11 14 6 8 24 7 20 21 12 22 23 11 13 10 11 15 14 16 25 26 14 17 27 18 28 18 29 30 31 32 33 1.7122 1.449 1.4383 1.2133 1.2132 1.4869 1.3672 1.0224 1.5278 1.118 1.1177 1.5301 1.111 1.1128 1.5287 1.3729 1.4055 1.4845 1.4021 1.5069 1.3967 1.1035 1.103 1.4619 1.3997 1.0941 1.4013 1.0956 1.3964 1.0902 1.0909 1.0937 1.0939 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 6 6 8 5 5 5 7 7 20 6 6 6 12 12 22 5 5 11 10 10 11 9 9 14 3 3 8 2 2 2 7 7 25 1 1 8 4 4 10 9 9 17 10 10 18 15 15 18 16 16 17 2 2 2 31 31 32 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 8 24 24 7 20 21 20 21 21 12 22 23 22 23 23 11 13 13 11 15 15 14 16 16 8 9 9 7 25 26 25 26 26 8 14 14 10 13 13 17 27 27 18 28 28 18 29 29 17 30 30 31 32 33 32 33 33 113.5412 124.465 116.1452 119.3797 110.3738 109.4692 109.7482 110.4034 111.1503 105.5824 112.6667 109.5152 111.8125 109.465 109.0411 103.9688 119.1171 121.9517 118.9311 121.6749 119.8242 118.5009 121.0568 119.9486 118.9946 120.6583 122.2448 117.0968 102.8449 109.1016 109.5193 112.9447 112.5328 109.6339 120.7159 113.8997 125.3844 120.8776 123.2712 115.8512 120.0203 119.456 120.5237 120.0549 119.1805 120.7646 120.0395 119.785 120.1755 120.1125 119.7294 120.1581 110.7393 110.7418 102.4904 111.3318 110.6158 110.6034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 19 19 19 12 12 12 8 8 8 24 24 24 6 6 24 24 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 13 13 5 5 11 11 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 14 14 1 1 8 8 9 9 27 27 10 10 28 28 15 15 29 29 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 19 19 19 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 7 25 26 31 32 33 7 20 21 7 20 21 11 13 11 13 12 22 23 12 22 23 12 22 23 2 25 26 2 25 26 2 25 26 3 9 3 9 1 14 1 14 14 16 14 16 3 8 3 8 17 27 17 27 4 13 4 13 18 28 18 28 4 10 4 10 18 29 18 29 17 30 17 30 16 30 16 30 -178.472 61.3881 -58.6144 62.1919 -61.8174 -179.8061 -177.5219 60.7605 -54.6836 3.6426 -118.0749 126.481 -0.5679 179.3244 178.2324 -1.8754 74.4665 -163.4504 -48.7608 -164.3702 -42.2871 72.4025 -47.5489 74.5342 -170.7762 -166.0277 -48.5754 76.2216 71.8609 -170.6868 -45.8898 -41.2695 76.1828 -159.0202 0.5046 -179.4128 -179.391 0.6917 -0.1335 179.8756 179.7589 -0.2319 -0.0299 179.979 179.9804 -0.0107 179.5212 -0.5629 -0.489 179.4269 0.0207 -179.993 -179.9693 0.017 -179.4745 0.495 0.5167 -179.5138 -0.0083 179.9915 -179.9996 0.0002 -0.3836 179.6478 179.6078 -0.3608 -0.0117 179.9788 -179.9979 -0.0074 0.0174 -179.9776 -179.9824 0.0226 -0.0074 179.9876 -179.9978 -0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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= 10731 NPrTT= 54396 LenC2= 9094 LenP2D= 28943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.43D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00404 0.00422 0.00717 0.00791 0.01108 0.01179 0.01185 0.01533 0.01695 0.01796 0.01820 0.01904 0.02077 0.02087 0.02094 0.02102 0.02108 0.02111 0.02119 0.03440 0.04276 0.04451 0.04512 0.04774 0.05372 0.05435 0.05768 0.08480 0.08994 0.09988 0.10504 0.10990 0.12163 0.12580 0.13442 0.15652 0.15947 0.15999 0.16000 0.16001 0.16020 0.16071 0.16260 0.21276 0.21819 0.21975 0.22059 0.22567 0.22650 0.23117 0.24170 0.24584 0.24997 0.25002 0.25031 0.25815 0.26497 0.27876 0.29490 0.29826 0.30622 0.31179 0.31776 0.31806 0.32343 0.32505 0.33308 0.33351 0.33616 0.33767 0.33930 0.34177 0.34340 0.34368 0.34382 0.34712 0.34791 0.36103 0.38392 0.40234 0.40585 0.41596 0.43979 0.44897 0.45279 0.45827 0.46497 0.47130 0.53916 0.67034 0.83949 0.98389 RFO step: Lambda=-8.28680803D-09. 1 2 0.00080923 0.00000026 0.00000019 0.00000001 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 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.45310 2.76519 2.76281 2.40206 2.41123 2.80098 2.59120 1.94060 2.91045 2.08968 2.08583 2.90153 2.08774 2.09358 2.85859 2.64804 2.68685 2.81160 2.67897 2.84704 2.66888 2.10609 2.10551 2.75038 2.66359 2.06825 2.66868 2.06786 2.67788 2.06906 2.06974 2.09963 2.09960 2.08068 1.96250 2.26756 2.01939 1.99526 1.91335 1.91902 1.91655 1.92501 1.93644 1.85276 1.98142 1.89377 1.93275 1.88916 1.90357 1.85865 2.09602 2.12017 2.06698 2.11444 2.09317 2.07558 2.11674 2.09039 2.07606 2.10346 2.12296 2.05674 1.86244 1.92055 1.92791 1.94872 1.92625 1.87862 2.05809 2.03186 2.19323 2.10852 2.15655 2.01810 2.09576 2.06757 2.11985 2.09625 2.06067 2.12626 2.09288 2.09517 2.09514 2.09792 2.09195 2.09332 1.94644 1.94605 1.85504 1.89773 1.90898 1.90890 3.13558 1.01841 -1.05340 1.06240 -1.06273 3.14159 -3.01366 1.15045 -0.88197 0.17884 -1.94024 2.31053 -0.00873 3.13812 3.08253 -0.05380 1.19469 -2.98749 -0.95347 -2.97303 -0.87201 1.16201 -0.92508 1.17593 -3.07323 3.11987 -1.06415 1.02459 1.01625 3.11542 -1.07902 -0.99923 1.09994 -3.09450 -0.02118 3.12785 3.11532 -0.01884 0.00319 -3.13477 -3.13323 0.01199 -0.00200 3.13780 -3.14015 -0.00036 -3.11986 0.01421 0.01833 -3.13079 -0.00052 3.13996 -3.13875 0.00174 3.14002 -0.00559 0.00021 3.13778 0.00109 -3.13991 3.14093 -0.00008 -0.00026 -3.13770 3.13775 0.00031 0.00066 -3.14143 -3.13979 0.00130 -0.00096 3.14116 3.14003 -0.00104 0.00008 3.14115 -3.14101 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00006 0.00006 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00004 -0.00002 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00027 -0.00030 -0.00029 0.00003 0.00002 0.00002 -0.00017 -0.00021 -0.00020 -0.00060 -0.00063 -0.00063 -0.00038 -0.00012 0.00004 0.00030 -0.00003 -0.00006 -0.00007 0.00002 -0.00001 -0.00002 -0.00003 -0.00006 -0.00007 -0.00030 -0.00030 -0.00026 -0.00025 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2.81157 2.67896 2.84702 2.66890 2.10609 2.10549 2.75035 2.66358 2.06826 2.66867 2.06785 2.67788 2.06906 2.06974 2.09962 2.09958 2.08069 1.96251 2.26752 2.01945 1.99526 1.91338 1.91904 1.91656 1.92501 1.93640 1.85275 1.98147 1.89371 1.93275 1.88913 1.90358 1.85868 2.09600 2.12018 2.06700 2.11440 2.09318 2.07560 2.11674 2.09037 2.07606 2.10344 2.12296 2.05676 1.86241 1.92053 1.92788 1.94878 1.92627 1.87862 2.05810 2.03188 2.19320 2.10851 2.15654 2.01812 2.09575 2.06757 2.11986 2.09625 2.06067 2.12627 2.09288 2.09517 2.09514 2.09793 2.09194 2.09331 1.94644 1.94603 1.85503 1.89774 1.90899 1.90891 3.13502 1.01782 -1.05397 1.06242 -1.06271 -3.14158 -3.01386 1.15022 -0.88220 0.17804 -1.94106 2.30971 -0.00924 3.13785 3.08261 -0.05349 1.19461 -2.98762 -0.95359 -2.97307 -0.87211 1.16191 -0.92517 1.17579 -3.07337 3.11942 -1.06461 1.02419 1.01587 3.11503 -1.07936 -0.99963 1.09952 -3.09486 -0.02069 3.12824 3.11557 -0.01869 0.00294 -3.13510 -3.13324 0.01190 -0.00202 3.13779 -3.14015 -0.00034 -3.12005 0.01412 0.01811 -3.13091 -0.00054 3.13997 -3.13875 0.00176 3.14010 -0.00551 0.00027 3.13784 0.00108 -3.13994 3.14094 -0.00008 -0.00036 -3.13781 3.13773 0.00029 0.00066 -3.14143 -3.13981 0.00128 -0.00096 3.14116 3.14004 -0.00103 0.00009 3.14115 -3.14100 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.003195 0.000809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.746127e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 15 15 16 16 17 17 18 19 19 19 13 12 19 11 14 6 8 24 7 20 21 12 22 23 11 13 10 11 15 14 16 25 26 14 17 27 18 28 18 29 30 31 32 33 1.8273 1.4633 1.462 1.2711 1.276 1.4822 1.3712 1.0269 1.5401 1.1058 1.1038 1.5354 1.1048 1.1079 1.5127 1.4013 1.4218 1.4878 1.4176 1.5066 1.4123 1.1145 1.1142 1.4554 1.4095 1.0945 1.4122 1.0943 1.4171 1.0949 1.0953 1.1111 1.1111 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 6 6 8 5 5 5 7 7 20 6 6 6 12 12 22 5 5 11 10 10 11 9 9 14 3 3 8 2 2 2 7 7 25 1 1 8 4 4 10 9 9 17 10 10 18 15 15 18 16 16 17 2 2 2 31 31 32 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 8 24 24 7 20 21 20 21 21 12 22 23 22 23 23 11 13 13 11 15 15 14 16 16 8 9 9 7 25 26 25 26 26 8 14 14 10 13 13 17 27 27 18 28 28 18 29 29 17 30 30 31 32 33 32 33 33 112.4428 129.9213 115.7025 114.3199 109.6271 109.9519 109.8101 110.2951 110.9496 106.1555 113.527 108.5049 110.7382 108.2408 109.0665 106.4926 120.0931 121.4768 118.4294 121.1482 119.9296 118.9219 121.2801 119.7706 118.9493 120.5193 121.6366 117.8426 106.7102 110.0394 110.4609 111.6534 110.366 107.6368 117.9201 116.4169 125.6626 120.8093 123.5615 115.6288 120.0782 118.4632 121.4586 120.1064 118.0679 121.8257 119.9131 120.0443 120.0427 120.2022 119.8596 119.9382 111.5231 111.5003 106.2858 108.7319 109.3766 109.3719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 19 19 19 12 12 12 8 8 8 24 24 24 6 6 24 24 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 13 13 5 5 11 11 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 14 14 1 1 8 8 9 9 27 27 10 10 28 28 15 15 29 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 12 12 12 19 19 19 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 7 25 26 31 32 33 7 20 21 7 20 21 11 13 11 13 12 22 23 12 22 23 12 22 23 2 25 26 2 25 26 2 25 26 3 9 3 9 1 14 1 14 14 16 14 16 3 8 3 8 17 27 17 27 4 13 4 13 18 28 18 28 4 10 4 10 18 29 18 29 17 30 17 30 16 30 16 179.6554 58.3507 -60.3553 60.8711 -60.8901 -180.0004 -172.6698 65.9158 -50.5331 10.2467 -111.1677 132.3834 -0.5001 179.8011 176.616 -3.0828 68.4505 -171.1704 -54.6296 -170.3418 -49.9627 66.5781 -53.0032 67.3759 -176.0833 178.7553 -60.9715 58.7049 58.227 178.5002 -61.8234 -57.2514 63.0217 -177.3019 -1.2133 179.2129 178.4946 -1.0793 0.1827 -179.6092 -179.5209 0.6871 -0.1146 179.7824 -179.9174 -0.0203 -178.7547 0.8142 1.05 -179.3811 -0.0299 179.9066 -179.8371 0.0995 179.9101 -0.3205 0.0122 179.7816 0.0626 -179.9039 179.962 -0.0044 -0.0148 -179.7771 179.7799 0.0176 0.0379 -179.9909 -179.8967 0.0745 -0.0548 179.9751 179.9103 -0.0598 0.0043 179.9744 -179.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.60769999999985 AuxInfo=1/0/N:19,18,17,7,16,15,6,12,10,9,13,8,14,11,1,5,4,3,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33ClOO1O1NCCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;;s9;s3s8s9;s2s7;s1s8;s4s10s13;s9;s10;s15;s16s17;s2;s6;s6;s7;s7;s5;s12;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.004705 0.000000 5.073467 6.247753 0.000000 2.874452 8.541297 5.388749 0.000000 2.987285 4.224948 2.816738 4.752796 0.000000 4.463218 3.715716 2.612472 6.119281 1.486934 0.000000 5.070503 2.329444 4.117690 7.208038 2.475226 1.527755 0.000000 2.686588 5.548087 2.387623 3.618361 1.367190 2.526075 3.787554 0.000000 4.580948 7.883118 2.365946 3.631763 3.816767 4.436460 5.932832 2.570611 0.000000 4.055341 8.428042 3.629709 2.370404 4.290485 5.261912 6.659985 2.923514 1.405522 0.000000 4.100952 6.465738 1.213307 4.175600 2.498053 2.954587 4.459829 1.528732 1.484471 2.523953 0.000000 5.279970 1.448952 4.925431 7.546643 3.134629 2.544957 1.530069 4.384377 6.579584 7.200746 5.168953 0.000000 1.712221 6.322337 3.598022 2.356864 2.395940 3.785623 4.855977 1.372856 2.871581 2.515713 2.500461 5.285376 0.000000 2.664015 7.758512 4.175643 1.213173 3.767240 5.045098 6.241728 2.519153 2.536016 1.506868 2.962519 6.670237 1.461884 0.000000 5.982966 8.870876 2.808432 4.798217 4.975132 5.301284 6.828458 3.852992 1.402080 2.429298 2.481090 7.520198 4.273513 3.818625 0.000000 5.166119 9.812951 4.790790 2.812312 5.686975 6.632450 8.049176 4.319889 2.426181 1.396712 3.798167 8.574268 3.794389 2.502364 2.800110 0.000000 6.784110 10.197881 4.207102 5.028467 6.221381 6.666551 8.191722 4.997220 2.426663 2.801393 3.772644 8.846552 5.131036 4.308086 1.399701 2.424251 0.000000 6.440639 10.619590 5.020968 4.212642 6.518413 7.236314 8.727039 5.183990 2.800204 2.423832 4.284285 9.312472 4.939475 3.795846 2.421965 1.401313 1.396385 0.000000 6.727266 1.438275 7.328845 9.284200 5.307235 4.927635 3.671937 6.545952 8.855614 9.324268 7.497031 2.415124 7.194690 8.589010 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22404 0.97447 1.00956 1.08923 0.92208 1.79826 1.79059 1.80007 0.22718 0.22788 0.22756 0.87204 0.77355 0.88928 0.81479 0.67645 0.89952 1.13236 0.85940 0.94457 0.89739 1.02167 1.28207 1.12359 0.21286 0.44506 0.34590 1.13244 0.85919 0.97230 0.85328 1.30193 1.11356 0.99315 0.35730 0.27014 0.31121 1.13244 0.85921 0.97359 0.84197 1.28739 1.11466 1.00363 0.37638 0.26576 0.30855 1.15911 0.83116 0.81838 0.74599 0.96697 1.01884 1.12723 0.11899 0.22959 0.39713 1.17432 0.81424 0.73161 0.63732 0.86328 0.84913 0.91282 0.04742 0.09192 0.18958 1.17425 0.81416 0.72132 0.65167 0.86683 0.93135 0.87948 0.08961 0.23642 0.11995 1.17435 0.81384 0.76407 0.27162 0.85120 0.90665 0.82817 -0.05996 -0.21067 0.06050 1.17428 0.81370 0.75184 0.46543 0.90202 0.90808 0.82916 -0.16350 -0.11659 0.11030 1.17434 0.81369 0.75646 0.47290 0.93126 0.88221 0.80410 -0.06835 -0.14224 0.09235 1.17451 0.81361 0.79087 0.36310 0.93599 0.83828 0.74057 0.15584 0.15873 0.15443 1.17442 0.81418 0.74809 0.59599 0.75869 0.90833 0.92395 0.04490 0.18593 0.12149 1.17423 0.81380 0.72671 0.77827 0.89697 0.84045 0.90391 0.31950 0.03952 0.24765 1.17443 0.81372 0.78590 0.25198 0.91676 0.85882 0.76948 0.15071 0.09299 0.14321 1.17436 0.81396 0.75544 0.55003 0.93062 0.90362 0.78856 0.06900 0.18131 0.21363 1.17435 0.81396 0.75498 0.55227 0.92311 0.91075 0.79245 0.07247 0.17075 0.21118 1.17438 0.81411 0.75619 0.52416 0.92724 0.90094 0.79316 0.03368 0.12628 0.18627 1.17441 0.81409 0.75873 0.52547 0.94994 0.88206 0.78137 0.16078 0.00941 0.16862 1.17433 0.81432 0.75220 0.64603 0.87541 0.96607 0.81260 0.15372 0.19788 0.10772 0.50791 0.24404 0.50623 0.26178 0.50881 0.25369 0.50601 0.26520 0.48851 0.19186 0.51930 0.28215 0.51836 0.27756 0.51195 0.20220 0.50953 0.19888 0.51749 0.24009 0.51716 0.23977 0.51925 0.27618 0.51929 0.27738 0.51534 0.25022 -1.4660 -3.5107 0.4458 3.8305 -97.6735 -125.3871 -119.6333 -7.2287 11.0939 4.9824 16.5578 -11.1558 -5.4020 -7.2287 11.0939 4.9824 95.6239 -63.1984 35.2586 2.7867 -64.8039 -35.8512 -7.1018 -17.5189 27.1735 2.5095 -6937.2664 -1560.8380 -640.3455 46.8617 256.9716 18.6052 346.3470 -84.7732 329.2292 -1497.2915 -1375.1077 -381.8380 85.8380 33.9863 20.4757 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 0 265.60769999999985 AuxInfo=1/0/N:19,18,17,7,16,15,6,12,10,9,13,8,14,11,1,5,4,3,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33ClOO1O1NCCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;;s9;s3s8s9;s2s7;s1s8;s4s10s13;s9;s10;s15;s16s17;s2;s6;s6;s7;s7;s5;s12;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.952919 0.000000 5.194749 6.442249 0.000000 3.028546 8.619442 5.520491 0.000000 3.006026 4.373303 2.847309 4.826889 0.000000 4.444850 3.811198 2.770693 6.239770 1.482214 0.000000 4.910418 2.406391 4.297334 7.231363 2.470343 1.540145 0.000000 2.774983 5.666815 2.420108 3.703372 1.371202 2.585672 3.811549 0.000000 4.703085 8.002127 2.411091 3.706937 3.826391 4.568871 6.039576 2.569868 0.000000 4.182810 8.511927 3.692856 2.422210 4.303500 5.374989 6.719422 2.932316 1.421818 0.000000 4.187488 6.611042 1.271113 4.249586 2.499704 3.085689 4.574249 1.512703 1.487832 2.534490 0.000000 4.988138 1.463278 5.062345 7.417152 3.084567 2.572452 1.535421 4.319753 6.575339 7.126128 5.198214 0.000000 1.827299 6.406452 3.660312 2.408262 2.418752 3.842501 4.842259 1.401282 2.876010 2.506992 2.504029 5.152769 0.000000 2.797100 7.820834 4.244589 1.275969 3.785161 5.122964 6.243366 2.541649 2.552610 1.506588 2.973694 6.534346 1.455440 0.000000 6.120730 9.015772 2.844675 4.879764 4.999103 5.464623 6.989030 3.865498 1.417650 2.458179 2.502696 7.576572 4.293610 3.848030 0.000000 5.311746 9.898538 4.861717 2.847167 5.715655 6.765640 8.127776 4.344484 2.451591 1.412312 3.822787 8.507207 3.800476 2.514810 2.830388 0.000000 6.937242 10.331865 4.253543 5.100576 6.253480 6.835103 8.349573 5.019212 2.449360 2.833492 3.800853 8.884999 5.153577 4.339900 1.409510 2.452717 0.000000 6.593758 10.727785 5.085396 4.258974 6.552336 7.393775 8.849566 5.210182 2.826683 2.447412 4.314324 9.296095 4.954363 3.817567 2.446822 1.412203 1.417071 0.000000 6.549197 1.462018 7.447051 9.189381 5.381089 4.996478 3.745497 6.557392 8.837872 9.249889 7.533326 2.431483 7.146428 8.495021 9.866463 10.588580 11.127824 11.454312 0.000000 5.002039 4.585557 2.640086 6.582531 2.130345 1.105811 2.185482 2.966320 4.606897 5.526548 3.164966 3.517211 4.255192 5.429594 5.360275 6.873119 6.738791 7.393275 5.884299 0.000000 5.038406 4.124098 2.416656 6.514079 2.127013 1.103773 2.192259 2.878016 4.414549 5.374982 2.978860 2.790826 4.202866 5.339355 5.133851 6.710560 6.517537 7.198037 5.141764 1.766456 0.000000 5.994420 2.610661 4.698210 8.231585 3.412180 2.161636 1.104784 4.690241 6.709555 7.532879 5.222030 2.154064 5.826456 7.190496 7.509552 8.926468 8.904771 9.536001 3.989084 2.438843 2.559789 0.000000 4.647344 2.616543 4.895544 7.196010 2.693393 2.192675 1.107876 4.041678 6.425003 6.956676 5.007783 2.167085 4.876774 6.313429 7.474069 8.364669 8.796860 9.188437 3.994681 2.580454 3.111665 1.772818 0.000000 2.430906 4.019900 3.866187 4.835328 1.026919 2.138177 2.509268 2.023504 4.592691 4.819474 3.398487 2.919136 2.539716 3.994652 5.859255 6.207391 7.041957 7.188499 4.968044 2.818499 2.920220 3.576193 2.396763 0.000000 4.106215 2.121539 5.118065 6.603477 2.804550 2.865055 2.205099 3.897274 6.241016 6.589059 4.982119 1.114493 4.475266 5.835855 7.365576 7.942746 8.594483 8.846983 2.685777 3.902660 3.149631 3.098770 2.552404 2.414521 0.000000 5.608358 2.126603 4.918187 7.738914 3.504443 2.827377 2.188529 4.573127 6.535722 7.204214 5.195990 1.114186 5.509948 6.790631 7.398787 8.542560 8.704729 9.213133 2.707901 3.787313 2.591401 2.511031 3.097434 3.599415 1.798878 0.000000 6.710048 8.866981 2.496404 5.833728 5.101718 5.263005 6.789196 4.182821 2.164843 3.439581 2.680473 7.449489 4.904661 4.715403 1.094473 3.924581 2.189697 3.449022 9.767272 5.057935 4.812681 7.160939 7.367040 6.055035 7.397497 7.183623 0.000000 5.347866 10.401069 5.811910 2.484481 6.293999 7.475548 8.750971 4.944542 3.431084 2.155540 4.687903 9.055144 4.118176 2.679746 3.924323 1.094263 3.455878 2.195800 11.024517 7.640105 7.499892 9.619463 8.902039 6.639422 8.387564 9.159502 5.018283 0.000000 8.017017 11.151623 4.913841 6.171971 7.168864 7.612576 9.141072 5.993893 3.442072 3.928384 4.676424 9.704452 6.221363 5.434749 2.175053 3.443921 1.094898 2.181843 11.957237 7.449973 7.216212 9.610887 9.640366 8.006663 9.485458 9.452506 2.528918 4.364150 0.000000 7.486657 11.796724 6.158290 4.913163 7.628321 8.488668 9.940916 6.277039 3.921945 3.438497 5.409564 10.365595 5.928548 4.689587 3.438497 2.175794 2.181020 1.095261 12.492806 8.480076 8.284432 10.631204 10.268462 8.235300 9.889416 10.272111 4.357082 2.534634 2.511833 0.000000 7.084269 2.136329 7.432862 9.512769 5.703038 5.206747 4.118910 6.800418 8.888378 9.385094 7.611986 2.726356 7.474622 8.761428 9.813639 10.691819 11.066754 11.465896 1.111076 6.125427 5.114070 4.251304 4.618964 5.457266 3.079355 2.527235 9.650826 11.181188 11.837446 12.493666 0.000000 5.956197 2.136034 7.554189 8.605441 5.288689 5.213696 4.114731 6.353504 8.662826 8.911221 7.455642 2.726152 6.737302 8.034039 9.777590 10.209178 10.969764 11.163875 1.111058 6.180060 5.409229 4.609777 4.255331 4.746561 2.502481 3.108607 9.799749 10.548974 11.853337 12.171398 1.806050 0.000000 7.380006 2.062195 8.403557 10.129155 6.291494 5.848684 4.468428 7.519019 9.854265 10.262802 8.521982 3.351263 8.092877 9.466304 10.889411 11.613333 12.167107 12.496825 1.101051 6.646539 6.065755 4.559936 4.562518 5.820723 3.673983 3.691376 10.769511 12.033758 12.996525 13.540796 1.805149 1.805081 0.000000 0.6161987 0.1654601 0.1368498 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= 214 214 214 214 214 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 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= 10731 NPrTT= 54396 LenC2= 9065 LenP2D= 28791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.46D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1280.87935629935 -1280.44446472281 0.434891576534 -1280.73585485189 -0.291390129083 -1279.34136649118 1.394488360716 -1281.13546423307 -1.794097741890 -1281.16525001502 -0.029785781950 -1281.19356017322 -0.028310158206 -1281.19878928971 -0.005229116487 -1281.19934794229 -0.000558652582 -1281.19947538488 -0.000127442584 -1281.19948252183 -0.000007136956 -1281.19948414738 -0.000001625549 -1281.19954714439 -0.000062997003 -1281.19954729799 -0.000000153600 -1281.19954719306 0.000000104929 -1281.19954737111 -0.000000178049 -1281.19954742762 -0.000000056511 -1281.19954743245 -0.000000004829 -1281.19954743257 -0.000000000126 -1281.19954743261 -0.000000000041 -1281.19954743261 0.000000000002 -1281.19954743 21 1.277029532726e+03 -5.981195071823e+03 1.937219043717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.76774937e-01 -1.38120585e+00 1.75392944e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032473058 0.040254397 -0.016201157 -0.001149750 0.003557186 0.008912407 -0.027941084 -0.062463289 0.037567546 0.037439424 0.065777695 -0.042072112 -0.006160269 -0.015320889 0.007338389 0.002349742 -0.004259052 0.008367731 0.001513800 -0.002789142 0.004560719 -0.001099463 -0.011226802 0.005777373 -0.005023850 -0.000865520 0.001245655 -0.007183618 0.007244089 -0.002750067 0.024632978 0.061433072 -0.036268555 -0.006308357 0.007696111 0.010628605 0.032327100 -0.017819698 0.004410482 -0.027773836 -0.064810300 0.040014012 -0.001351832 -0.010175707 0.005626065 0.009047805 0.007895376 -0.005718549 0.001607405 -0.011438024 0.005917235 0.010649757 0.004875220 -0.004305994 -0.007534080 0.007417393 0.009860097 -0.003410552 0.000786840 -0.007561193 -0.003182252 0.007311520 0.003886917 0.002035546 -0.000346864 -0.004427020 0.002448284 -0.001334164 -0.004376025 0.003051644 0.002968393 -0.001468021 0.006539101 0.000137245 -0.004189512 0.003721030 -0.006227686 -0.001411977 -0.001454930 0.000411680 -0.000012953 -0.002028812 0.000143422 0.000249510 0.001949851 -0.002460606 0.001039895 0.002970793 -0.000165377 -0.000377491 -0.003919162 -0.008837235 -0.006208236 0.001673545 0.002742517 -0.010988782 -0.005962901 -0.000111803 -0.007064996 0.065777695 0.018200115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1281.22252333049 -1281.22253348614 -0.000010155655 -1281.22253298881 0.000000497327 -1281.22253349734 -0.000000508530 -1281.22253356117 -0.000000063827 -1281.22253358740 -0.000000026225 -1281.22253358899 -0.000000001596 -1281.22253358908 -0.000000000087 -1281.22253358909 -0.000000000007 -1281.22253358909 -0.000000000004 -1281.22253359 10 1.275982879701e+03 -5.943662442235e+03 1.918980451578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717004 -18.783083 -18.769209 -18.752307 -14.055681 -10.022009 -9.995727 -9.993534 -9.970690 -9.954427 -9.952074 -9.942596 -9.941431 -9.941258 -9.933206 -9.931442 -9.931016 -9.926191 -9.914994 -9.195652 -7.021207 -7.007715 -7.007582 -0.979415 -0.945700 -0.938488 -0.894215 -0.811532 -0.797347 -0.748830 -0.728334 -0.706588 -0.688374 -0.652913 -0.632851 -0.602469 -0.583371 -0.576377 -0.553984 -0.532436 -0.513284 -0.493889 -0.460372 -0.448725 -0.440450 -0.438549 -0.430722 -0.420620 -0.412124 -0.405133 -0.400986 -0.396690 -0.390006 -0.380695 -0.378091 -0.364620 -0.363451 -0.350138 -0.344047 -0.338142 -0.326968 -0.322187 -0.321036 -0.310232 -0.285996 -0.282106 -0.272502 -0.254485 -0.247989 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71700 -18.78308 -18.76921 -18.75231 -14.05568 -10.02201 -9.99573 -9.99353 -9.97069 -9.95443 -9.95207 -9.94260 -9.94143 -9.94126 -9.93321 -9.93144 -9.93102 -9.92619 -9.91499 -9.19565 -7.02121 -7.00772 -7.00758 -0.97942 -0.94570 -0.93849 -0.89422 -0.81153 -0.79735 -0.74883 -0.72833 -0.70659 -0.68837 -0.65291 -0.63285 -0.60247 -0.58337 -0.57638 -0.55398 -0.53244 -0.51328 -0.49389 -0.46037 -0.44873 -0.44045 -0.43855 -0.43072 -0.42062 -0.41212 -0.40513 -0.40099 -0.39669 -0.39001 -0.38069 -0.37809 -0.36462 -0.36345 -0.35014 -0.34405 -0.33814 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97486 1.00986 1.09042 0.92906 1.79593 1.79055 1.80071 0.22773 0.22838 0.22782 0.83765 0.76656 0.89343 0.81411 0.73067 0.93331 1.13240 0.85938 0.94616 0.90929 0.99552 1.33563 1.07651 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0.81398 0.75633 0.55974 0.92029 0.89907 0.78842 0.07069 0.17873 0.21313 1.17438 0.81398 0.75597 0.56219 0.90960 0.90973 0.79200 0.07267 0.17111 0.21137 1.17442 0.81413 0.75634 0.53613 0.91905 0.89504 0.78951 0.04301 0.12505 0.17940 1.17444 0.81412 0.75895 0.53811 0.94201 0.87429 0.77858 0.15756 0.01302 0.17059 1.17437 0.81435 0.74835 0.66059 0.91121 0.95412 0.76387 0.18507 0.19602 0.09151 0.51192 0.23579 0.51006 0.24885 0.50956 0.24947 0.50995 0.26555 0.48761 0.19496 0.51495 0.29482 0.51388 0.29311 0.51064 0.19996 0.50876 0.19460 0.51481 0.24417 0.51469 0.24365 0.51236 0.28476 0.51224 0.28375 0.51369 0.24979 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.018904 -0.271037 -0.201501 -0.199272 -0.401677 -0.325990 -0.476680 0.595854 0.336958 0.291000 -0.134469 -0.244204 -0.628713 0.007951 -0.374772 -0.373011 -0.232078 -0.221661 -0.499457 0.252290 0.241089 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265.60769999999985 AuxInfo=1/0/N:19,18,17,7,16,15,6,12,10,9,13,8,14,11,1,5,4,3,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33ClOO1O1NCCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;;s9;s3s8s9;s2s7;s1s8;s4s10s13;s9;s10;s15;s16s17;s2;s6;s6;s7;s7;s5;s12;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000236653 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.60769999999985 0 1 AuxInfo=1/0/N:19,18,17,7,16,15,6,12,10,9,13,8,14,11,1,5,4,3,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33ClOO1O1NCCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;;s9;s3s8s9;s2s7;s1s8;s4s10s13;s9;s10;s15;s16s17;s2;s6;s6;s7;s7;s5;s12;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18235.inp" -scrdir="/scratch/" chk=000236653-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 000236653 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000150 0.000044 0.051620 0.015681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.529025e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1467.4766674415 226 524 226 73 73 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 0 265.60769999999985 AuxInfo=1/0/N:19,18,17,7,16,15,6,12,10,9,13,8,14,11,1,5,4,3,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33ClOO1O1NCCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;;s9;s3s8s9;s2s7;s1s8;s4s10s13;s9;s10;s15;s16s17;s2;s6;s6;s7;s7;s5;s12;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.952919 0.000000 5.194749 6.442249 0.000000 3.028546 8.619442 5.520490 0.000000 3.006025 4.373303 2.847308 4.826888 0.000000 4.444849 3.811198 2.770693 6.239769 1.482214 0.000000 4.910417 2.406391 4.297334 7.231363 2.470343 1.540145 0.000000 2.774983 5.666814 2.420107 3.703372 1.371201 2.585671 3.811548 0.000000 4.703084 8.002126 2.411090 3.706937 3.826390 4.568870 6.039575 2.569868 0.000000 4.182809 8.511927 3.692855 2.422210 4.303499 5.374988 6.719422 2.932316 1.421819 0.000000 4.187487 6.611041 1.271113 4.249585 2.499703 3.085689 4.574248 1.512703 1.487832 2.534489 0.000000 4.988138 1.463278 5.062345 7.417152 3.084567 2.572452 1.535421 4.319752 6.575338 7.126127 5.198213 0.000000 1.827299 6.406451 3.660312 2.408263 2.418751 3.842500 4.842258 1.401282 2.876010 2.506992 2.504028 5.152768 0.000000 2.797100 7.820834 4.244589 1.275968 3.785161 5.122964 6.243366 2.541650 2.552611 1.506588 2.973695 6.534346 1.455441 0.000000 6.120729 9.015771 2.844674 4.879763 4.999103 5.464623 6.989030 3.865498 1.417650 2.458179 2.502696 7.576571 4.293609 3.848030 0.000000 5.311745 9.898538 4.861716 2.847166 5.715654 6.765639 8.127775 4.344484 2.451592 1.412312 3.822787 8.507207 3.800476 2.514809 2.830387 0.000000 6.937242 10.331865 4.253543 5.100576 6.253479 6.835103 8.349573 5.019212 2.449360 2.833493 3.800853 8.884999 5.153577 4.339900 1.409511 2.452717 0.000000 6.593757 10.727785 5.085395 4.258973 6.552335 7.393774 8.849566 5.210181 2.826684 2.447412 4.314324 9.296095 4.954363 3.817566 2.446822 1.412203 1.417072 0.000000 6.549197 1.462018 7.447051 9.189381 5.381089 4.996478 3.745497 6.557391 8.837871 9.249889 7.533326 2.431484 7.146427 8.495021 9.866463 10.588580 11.127824 11.454312 0.000000 5.002038 4.585556 2.640086 6.582531 2.130345 1.105811 2.185481 2.966320 4.606897 5.526548 3.164966 3.517210 4.255191 5.429595 5.360276 6.873119 6.738792 7.393275 5.884299 0.000000 5.038406 4.124097 2.416657 6.514079 2.127013 1.103773 2.192258 2.878015 4.414549 5.374982 2.978860 2.790826 4.202866 5.339356 5.133851 6.710560 6.517537 7.198037 5.141764 1.766455 0.000000 5.994420 2.610661 4.698210 8.231585 3.412181 2.161637 1.104784 4.690240 6.709554 7.532879 5.222030 2.154064 5.826455 7.190496 7.509552 8.926467 8.904771 9.536000 3.989084 2.438842 2.559788 0.000000 4.647344 2.616542 4.895545 7.196010 2.693394 2.192675 1.107876 4.041678 6.425003 6.956676 5.007783 2.167085 4.876774 6.313430 7.474069 8.364669 8.796860 9.188437 3.994681 2.580454 3.111665 1.772817 0.000000 2.430906 4.019900 3.866187 4.835329 1.026920 2.138176 2.509267 2.023504 4.592692 4.819475 3.398487 2.919136 2.539716 3.994653 5.859256 6.207391 7.041958 7.188500 4.968044 2.818499 2.920220 3.576192 2.396763 0.000000 4.106215 2.121538 5.118065 6.603478 2.804550 2.865055 2.205098 3.897273 6.241016 6.589059 4.982118 1.114492 4.475266 5.835856 7.365576 7.942746 8.594483 8.846983 2.685777 3.902659 3.149631 3.098769 2.552404 2.414521 0.000000 5.608358 2.126603 4.918187 7.738914 3.504443 2.827377 2.188529 4.573127 6.535721 7.204213 5.195990 1.114185 5.509947 6.790632 7.398786 8.542560 8.704729 9.213133 2.707901 3.787312 2.591401 2.511030 3.097434 3.599415 1.798877 0.000000 6.710047 8.866980 2.496404 5.833728 5.101718 5.263005 6.789196 4.182821 2.164844 3.439582 2.680473 7.449488 4.904661 4.715404 1.094473 3.924582 2.189698 3.449023 9.767272 5.057935 4.812681 7.160938 7.367040 6.055036 7.397497 7.183623 0.000000 5.347865 10.401068 5.811910 2.484480 6.293998 7.475547 8.750970 4.944542 3.431084 2.155540 4.687903 9.055144 4.118176 2.679745 3.924323 1.094263 3.455878 2.195800 11.024517 7.640106 7.499892 9.619463 8.902039 6.639422 8.387564 9.159501 5.018284 0.000000 8.017016 11.151623 4.913841 6.171970 7.168864 7.612576 9.141072 5.993893 3.442072 3.928385 4.676424 9.704451 6.221362 5.434749 2.175053 3.443921 1.094898 2.181844 11.957236 7.449973 7.216212 9.610887 9.640366 8.006664 9.485457 9.452505 2.528918 4.364150 0.000000 7.486657 11.796724 6.158290 4.913162 7.628321 8.488667 9.940915 6.277039 3.921945 3.438497 5.409564 10.365595 5.928548 4.689586 3.438497 2.175794 2.181020 1.095261 12.492806 8.480077 8.284432 10.631204 10.268462 8.235301 9.889415 10.272110 4.357083 2.534634 2.511833 0.000000 7.084269 2.136329 7.432863 9.512770 5.703038 5.206747 4.118910 6.800418 8.888378 9.385094 7.611986 2.726356 7.474622 8.761428 9.813639 10.691819 11.066755 11.465896 1.111076 6.125426 5.114070 4.251304 4.618964 5.457266 3.079355 2.527236 9.650826 11.181188 11.837446 12.493667 0.000000 5.956198 2.136034 7.554190 8.605442 5.288689 5.213696 4.114731 6.353504 8.662826 8.911221 7.455642 2.726152 6.737302 8.034039 9.777590 10.209178 10.969764 11.163875 1.111058 6.180060 5.409230 4.609777 4.255331 4.746561 2.502481 3.108607 9.799749 10.548974 11.853337 12.171398 1.806049 0.000000 7.380006 2.062196 8.403558 10.129155 6.291494 5.848685 4.468429 7.519019 9.854264 10.262802 8.521983 3.351264 8.092877 9.466305 10.889411 11.613333 12.167107 12.496825 1.101051 6.646539 6.065755 4.559936 4.562517 5.820723 3.673983 3.691376 10.769511 12.033758 12.996525 13.540796 1.805148 1.805081 0.000000 C14H14ClNO3 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 0 265.60769999999985 AuxInfo=1/0/N:19,18,17,7,16,15,6,12,10,9,13,8,14,11,1,5,4,3,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33ClOO1O1NCCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;;s9;s3s8s9;s2s7;s1s8;s4s10s13;s9;s10;s15;s16s17;s2;s6;s6;s7;s7;s5;s12;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6161989 0.1654601 0.1368498 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= 10731 NPrTT= 54396 LenC2= 9065 LenP2D= 28791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.46D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1280.90311436564 -1280.30057707279 0.602537292849 -1280.80865043783 -0.508073365044 -1279.11938736273 1.689263075103 -1281.16095178463 -2.041564421903 -1281.14815202719 0.012799757445 -1281.21353765308 -0.065385625894 -1281.22125120908 -0.007713555998 -1281.22215020820 -0.000898999119 -1281.22236130333 -0.000211095133 -1281.22237806369 -0.000016760354 -1281.22238480786 -0.000006744176 -1281.22238628513 -0.000001477263 -1281.22248787825 -0.000101593127 -1281.22248794009 -0.000000061840 -1281.22248756657 0.000000373522 -1281.22248803109 -0.000000464517 -1281.22248814333 -0.000000112237 -1281.22248814796 -0.000000004636 -1281.22248814820 -0.000000000237 -1281.22248814823 -0.000000000033 -1281.22248814823 0.000000000003 -1281.22248815 22 1.275982978243e+03 -5.943662719603e+03 1.918980585770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858099. 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= 25651 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= 1.12D-14 1.00D-09 XBig12= 9.67D+02 1.85D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 3.46D+02 3.84D+00. 99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.15D+00 2.15D-01. 99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 7.19D-04 2.33D-03. 75 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.20D-07 4.26D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 2.60D-11 4.75D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 4.89D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.405 -4.868 209.782 -23.254 5.296 94.574 541.478 -137.897 620.679 -76.547 39.702 153.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2262.800S 2017-12-15T23:05:12.000+01:00 -100.71699 -18.78308 -18.76920 -18.75231 -14.05569 -10.02201 -9.99573 -9.99354 -9.97069 -9.95442 -9.95207 -9.94260 -9.94143 -9.94126 -9.93321 -9.93145 -9.93102 -9.92619 -9.91499 -9.19564 -7.02120 -7.00771 -7.00757 -0.97941 -0.94570 -0.93848 -0.89422 -0.81153 -0.79735 -0.74883 -0.72833 -0.70659 -0.68837 -0.65291 -0.63285 -0.60247 -0.58337 -0.57638 -0.55398 -0.53244 -0.51329 -0.49389 -0.46037 -0.44872 -0.44045 -0.43855 -0.43072 -0.42062 -0.41213 -0.40513 -0.40099 -0.39669 -0.39001 -0.38070 -0.37809 -0.36462 -0.36345 -0.35014 -0.34405 -0.33814 -0.32697 -0.32219 -0.32104 -0.31023 -0.28600 -0.28209 -0.27250 -0.25449 -0.24799 -0.23422 -0.21243 -0.21008 -0.20169 -0.14681 -0.07919 -0.05474 -0.02766 -0.01138 0.03202 0.03890 0.05307 0.07569 0.08569 0.09495 0.09735 0.11559 0.11918 0.12061 0.12365 0.13092 0.14089 0.14545 0.14820 0.15659 0.16995 0.17149 0.17315 0.18276 0.18788 0.19426 0.19527 0.20585 0.21431 0.22064 0.23184 0.23395 0.23943 0.24408 0.25161 0.25330 0.26272 0.27231 0.28569 0.29036 0.29846 0.30629 0.30696 0.31113 0.31711 0.32236 0.33164 0.33335 0.34311 0.34435 0.34877 0.35347 0.36436 0.36663 0.36908 0.38017 0.38907 0.39364 0.39935 0.40974 0.41575 0.42157 0.43460 0.43982 0.46413 0.46816 0.47656 0.48854 0.49433 0.51750 0.52305 0.53648 0.54870 0.56749 0.57793 0.58126 0.59982 0.60604 0.61708 0.64313 0.68074 0.69432 0.70301 0.71274 0.73430 0.75118 0.76313 0.76877 0.80573 0.82041 0.82423 0.83980 0.84710 0.85484 0.86721 0.86843 0.91333 0.91792 0.93224 0.94807 0.95970 0.96515 0.97996 0.98827 1.00616 1.01755 1.03291 1.05349 1.06256 1.07880 1.09420 1.10132 1.12082 1.12791 1.14130 1.14442 1.17383 1.19894 1.21092 1.21201 1.25892 1.28489 1.31894 1.36416 1.45722 1.49622 1.64952 1.69952 1.73631 5.86823 5.90399 5.93143 8.83616 22.22092 22.44459 22.47221 22.51893 22.53900 22.55862 22.57258 22.58297 22.61478 22.63848 22.67452 22.69654 22.72575 22.76856 31.50201 41.51599 41.52425 41.56416 217.74040 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.018921 -0.271060 -0.201500 -0.199247 -0.401674 -0.325806 -0.476812 0.595740 0.336915 0.291055 -0.134420 -0.244042 -0.628565 0.007759 -0.374803 -0.372989 -0.232074 -0.221652 -0.499544 0.252261 0.241057 0.240974 0.224490 0.317426 0.190225 0.192985 0.289430 0.296638 0.241016 0.241652 0.202898 0.204049 0.236537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O N C C C C C C C C C C C C C C -0.018921 -0.271060 -0.201500 -0.199247 -0.084248 0.167513 -0.011347 0.595740 0.336915 0.291055 -0.134420 0.139167 -0.628565 0.007759 -0.085373 -0.076351 0.008943 0.020000 0.143940 0.00000 3.22994753e-01 -1.34122841e+00 4.96333909e-01 2.82405356e+02 -4.86805808e+00 2.09782230e+02 -2.32543612e+01 5.29630369e+00 9.45743213e+01 -6.7755 -6.2335 -0.0013 0.0017 0.0018 2.0336 14.7518 28.8484 51.1073 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 14.6825 28.7582 51.0906 62.5499 69.1530 94.5133 122.7831 133.1683 142.2371 174.3034 191.1674 207.9364 224.8957 246.7028 275.0591 280.2296 315.4632 360.0896 371.1477 401.9873 410.9265 415.6790 433.2401 466.7084 516.8758 523.2421 581.5447 633.8604 653.5553 681.2167 702.9413 729.3966 788.8468 800.3673 803.2193 840.4177 855.4132 862.1421 908.1586 934.2121 935.1210 994.8254 995.8783 1013.0864 1035.9733 1066.9455 1080.9665 1081.9578 1099.6810 1104.2792 1121.4098 1154.9674 1160.2697 1172.0091 1188.9079 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