Gaussian 09 GINC-KIMIK2033 CBGUSER 000060765 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 303.6324999999998 0 1 AuxInfo=1/0/N:16,15,11,12,9,13,20,21,18,19,8,14,7,22,17,10,6,1,4,3,5,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:45ClOOO1OCCCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s6;s6;s8;s3s4s6;s9;s11;s12;s5s13;s3;s15;s5;s17;s17;s18;s19;s1s20s21;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15547.inp" -scrdir="/scratch/" chk=000060765.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000060765 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 6 7 10 15 10 14 17 7 8 10 23 24 9 25 26 11 27 28 12 29 30 13 31 32 14 33 34 35 36 16 37 38 39 40 41 18 19 20 42 21 43 22 44 22 45 1.7207 1.4291 1.4335 1.361 1.4312 1.2227 1.4209 1.3708 1.496 1.4985 1.4646 1.0828 1.0828 1.5295 1.0978 1.097 1.531 1.0974 1.0969 1.5301 1.0972 1.0971 1.5279 1.0966 1.0967 1.5222 1.0973 1.0971 1.0979 1.0962 1.49 1.096 1.0959 1.0953 1.0951 1.0939 1.3899 1.3901 1.395 1.0856 1.3949 1.0863 1.395 1.087 1.3947 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 10 14 2 2 7 7 8 2 2 6 6 23 6 6 6 9 9 25 8 8 8 11 11 27 3 3 4 9 9 9 12 12 29 11 11 11 13 13 31 12 12 12 14 14 33 5 5 5 13 13 35 3 3 3 16 16 37 15 15 15 39 39 40 5 5 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 17 8 10 8 10 10 23 24 23 24 24 9 25 26 25 26 26 11 27 28 27 28 28 4 6 6 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 18 19 19 20 42 42 21 43 43 22 44 44 22 45 45 20 21 21 115.3979 116.8215 112.8888 114.1415 118.2939 120.5125 117.4795 117.4767 117.348 119.1582 119.1111 114.2067 111.6578 110.4085 109.6097 109.0295 109.6901 106.299 113.4987 109.2273 109.6855 108.9752 108.8907 106.3107 126.958 111.4654 121.5766 113.4095 108.9645 109.0281 109.0294 109.4314 106.7631 111.2094 109.6027 109.3235 109.6201 109.8117 107.1852 111.6677 110.2065 110.2853 109.2434 109.4096 105.856 108.8539 111.6594 109.153 107.7236 110.0178 109.4148 109.5092 109.2081 109.2263 109.93 109.9354 109.0128 110.8682 110.8827 111.2383 106.5911 108.544 108.5611 119.6567 119.6438 120.6993 119.6474 122.6581 117.6707 119.6506 120.5617 119.7877 120.0018 119.2241 120.773 120.0082 119.1841 120.8077 119.993 120.0143 119.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 15 15 10 10 10 17 17 17 14 14 8 8 10 10 2 2 2 7 7 7 10 10 10 2 2 7 7 8 8 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 3 3 3 37 37 37 38 38 38 5 5 19 19 5 5 18 18 17 17 42 42 17 17 43 43 18 18 44 44 19 19 45 45 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 15 15 15 14 14 14 17 17 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 6 16 37 38 13 35 36 18 19 23 24 23 24 9 25 26 9 25 26 9 25 26 3 4 3 4 3 4 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 5 35 36 5 35 36 5 35 36 39 40 41 39 40 41 39 40 41 20 42 20 42 21 43 21 43 22 44 22 44 22 45 22 45 1 21 1 21 1 20 1 20 -0.0012 179.982 -179.996 59.5803 -59.5546 -150.8378 -32.0391 89.0617 -30.0042 150.1011 -5.1602 -153.1653 152.5866 4.5814 149.9986 28.5278 -88.2442 84.4754 -36.9954 -153.7674 -73.9478 164.5815 47.8095 -126.542 53.4422 -59.9877 119.9966 97.9346 -82.0811 -176.7809 -54.9679 61.1794 -54.5151 67.298 -176.5548 61.5083 -176.6786 -60.5314 176.9764 55.3444 -60.8302 55.023 -66.6091 177.2164 -60.5432 177.8248 61.6502 -179.0436 -57.675 59.5345 -57.4479 63.9208 -178.8697 58.9874 -179.6439 -62.4344 -178.2772 -56.6679 59.8471 60.3643 -178.0264 -61.5114 -57.141 64.4684 -179.0167 179.3715 58.1343 -61.0645 57.2071 -64.0301 176.771 -58.2494 -179.4866 61.3145 -59.0832 59.1144 -179.9686 60.8996 179.0973 -59.9858 -179.0918 -60.8941 60.0229 -179.8983 -1.7198 -0.0047 178.1739 179.9025 -0.0845 0.0089 -179.9782 -0.0035 179.622 -178.272 1.3535 -0.0049 179.9975 179.9822 -0.0153 -179.9974 0.0073 0.3831 -179.6122 -179.9984 -0.0031 -0.0009 179.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 270 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 12094 LenP2D= 36950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.23D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00294 0.00349 0.00367 0.00376 0.00414 0.00539 0.00825 0.00895 0.01291 0.01937 0.02155 0.02157 0.02157 0.02162 0.02176 0.02188 0.02197 0.02211 0.02253 0.02281 0.02525 0.03191 0.03508 0.03548 0.03595 0.03646 0.03796 0.04278 0.04337 0.04826 0.04849 0.04867 0.04903 0.05036 0.05519 0.05631 0.05766 0.05859 0.05879 0.06035 0.08251 0.08276 0.08333 0.08381 0.08448 0.11087 0.11321 0.12062 0.12160 0.12194 0.12233 0.12236 0.13421 0.13595 0.14265 0.15691 0.15876 0.16000 0.16002 0.16008 0.16032 0.16050 0.16059 0.16088 0.17986 0.18948 0.21872 0.21905 0.21930 0.21960 0.22000 0.22030 0.22190 0.22448 0.23084 0.23353 0.24531 0.24997 0.25163 0.25401 0.27033 0.27479 0.28978 0.29358 0.29482 0.29655 0.29774 0.30325 0.31550 0.32493 0.33488 0.33747 0.33907 0.33946 0.33985 0.33988 0.34003 0.34008 0.34019 0.34055 0.34073 0.34084 0.34124 0.34138 0.34175 0.34222 0.34254 0.34417 0.34618 0.35161 0.35190 0.35273 0.35522 0.35609 0.35771 0.36102 0.37263 0.39731 0.42374 0.42532 0.43296 0.46405 0.46598 0.47512 0.48616 0.52605 0.54333 0.93882 RFO step: Lambda=-6.67627984D-08. 1 2 0.00082164 0.00000039 0.00000027 0.00000005 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.45315 2.88632 2.83840 2.62343 2.83037 2.37097 2.78966 2.64759 2.84099 2.87047 2.86571 2.07517 2.06870 2.92559 2.09122 2.08962 2.91875 2.09717 2.09215 2.91939 2.09743 2.09619 2.92134 2.09800 2.09729 2.89077 2.09141 2.09159 2.09809 2.09868 2.88039 2.08818 2.08783 2.08529 2.08464 2.08860 2.68000 2.68090 2.67365 2.06622 2.66031 2.06714 2.65520 2.06719 2.66648 2.06689 2.02533 2.05843 2.01694 1.97035 2.10743 2.08587 2.01668 2.00269 1.99932 2.05222 2.08537 2.04122 1.96806 1.88295 1.90434 1.92056 1.90923 1.87632 1.95838 1.91375 1.90527 1.90849 1.90745 1.86831 2.15670 1.96171 2.16475 1.96978 1.91148 1.90655 1.90837 1.90731 1.85693 1.96426 1.90655 1.90347 1.91295 1.91584 1.85768 1.95643 1.92061 1.91970 1.90034 1.89845 1.86590 1.86827 1.91206 1.91078 1.93789 1.93741 1.89719 1.86339 1.88802 1.88462 1.96887 1.96635 1.88931 1.93828 1.93568 1.91446 1.89343 1.88973 1.89100 2.17535 2.01309 2.09475 2.08964 2.11856 2.07499 2.09914 2.07347 2.11057 2.08395 2.09762 2.10162 2.07762 2.10242 2.10314 2.08239 2.07953 2.12127 -0.07332 3.06152 3.14088 1.01735 -1.02366 3.13676 -1.04364 1.03528 0.01039 -3.13079 -0.02000 -2.67267 2.70216 0.04949 2.68767 0.56311 -1.47033 1.49784 -0.62672 -2.66016 -1.24007 2.91856 0.88512 -0.95567 2.17914 0.20828 -2.94010 2.95150 -0.19688 -3.09509 -0.97070 1.07092 -0.99194 1.13244 -3.10912 1.06568 -3.09312 -1.05150 -3.11258 1.04025 -0.98712 1.04321 -1.08714 -3.11452 -0.99666 -3.12701 1.12880 -3.11484 -0.98590 1.03789 -0.98274 1.14620 -3.11319 1.04331 -3.11093 -1.08714 -3.12709 -1.00959 1.04163 1.03078 -3.13490 -1.08368 -1.00365 1.11385 -3.11812 -3.11775 1.07919 -1.03333 1.03632 -1.04992 3.12074 -0.99109 -3.07733 1.09333 -1.06394 1.04291 3.13105 1.00762 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-0.00002 -0.00010 -0.00006 0.00014 0.00001 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00012 0.00012 -0.00001 0.00003 -0.00002 0.00008 0.00000 -0.00009 0.00008 -0.00004 -0.00004 0.00004 0.00009 -0.00013 0.00029 0.00028 -0.00069 -0.00078 -0.00076 -0.00045 -0.00041 -0.00049 0.00053 0.00047 0.00045 0.00027 -0.00026 -0.00044 -0.00100 -0.00109 -0.00100 -0.00118 -0.00128 -0.00118 -0.00050 -0.00059 -0.00050 0.00159 0.00157 0.00170 0.00169 0.00108 0.00107 -0.00041 -0.00038 -0.00035 -0.00039 -0.00037 -0.00033 -0.00042 -0.00039 -0.00036 -0.00047 -0.00051 -0.00050 -0.00051 -0.00055 -0.00055 -0.00057 -0.00061 -0.00061 -0.00006 -0.00009 -0.00010 -0.00003 -0.00005 -0.00006 -0.00002 -0.00004 -0.00006 0.00085 0.00084 0.00091 0.00086 0.00084 0.00092 0.00088 0.00087 0.00094 0.00027 0.00020 0.00043 0.00028 0.00021 0.00044 0.00024 0.00018 0.00041 -0.00042 -0.00032 -0.00039 -0.00029 -0.00018 -0.00025 -0.00039 -0.00029 -0.00036 -0.00009 -0.00009 -0.00003 -0.00003 0.00008 0.00009 0.00003 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00008 0.00003 0.00007 0.00002 -0.00008 -0.00003 -0.00009 -0.00004 3.45292 2.88593 2.83833 2.62331 2.83021 2.37107 2.78951 2.64761 2.84103 2.87059 2.86598 2.07519 2.06869 2.92557 2.09124 2.08963 2.91877 2.09716 2.09213 2.91939 2.09744 2.09620 2.92134 2.09801 2.09731 2.89081 2.09141 2.09159 2.09813 2.09873 2.88048 2.08818 2.08787 2.08528 2.08461 2.08861 2.68007 2.68090 2.67358 2.06622 2.66032 2.06714 2.65526 2.06721 2.66651 2.06691 2.02548 2.05851 2.01720 1.97058 2.10750 2.08571 2.01653 2.00259 1.99937 2.05212 2.08547 2.04130 1.96811 1.88290 1.90434 1.92065 1.90920 1.87627 1.95834 1.91380 1.90520 1.90850 1.90746 1.86835 2.15667 1.96165 2.16484 1.96978 1.91150 1.90652 1.90840 1.90730 1.85693 1.96431 1.90654 1.90347 1.91291 1.91584 1.85768 1.95641 1.92061 1.91971 1.90034 1.89841 1.86596 1.86833 1.91209 1.91091 1.93788 1.93736 1.89704 1.86341 1.88811 1.88462 1.96890 1.96628 1.88925 1.93827 1.93558 1.91440 1.89358 1.88975 1.89103 2.17536 2.01310 2.09472 2.08964 2.11844 2.07511 2.09914 2.07350 2.11055 2.08403 2.09763 2.10153 2.07770 2.10239 2.10310 2.08243 2.07962 2.12114 -0.07303 3.06180 3.14019 1.01657 -1.02442 3.13632 -1.04405 1.03479 0.01091 -3.13032 -0.01955 -2.67241 2.70191 0.04905 2.68667 0.56202 -1.47133 1.49666 -0.62799 -2.66134 -1.24057 2.91797 0.88462 -0.95408 2.18071 0.20998 -2.93841 2.95258 -0.19581 -3.09550 -0.97109 1.07057 -0.99234 1.13207 -3.10945 1.06526 -3.09352 -1.05186 -3.11305 1.03974 -0.98762 1.04270 -1.08770 -3.11506 -0.99723 -3.12762 1.12819 -3.11491 -0.98599 1.03779 -0.98277 1.14615 -3.11326 1.04329 -3.11097 -1.08720 -3.12624 -1.00875 1.04254 1.03164 -3.13406 -1.08277 -1.00277 1.11472 -3.11717 -3.11748 1.07939 -1.03290 1.03660 -1.04971 3.12118 -0.99084 -3.07716 1.09374 -1.06436 1.04259 3.13066 1.00733 3.11429 -1.08083 -3.13028 -1.02332 1.06474 -3.14045 0.00189 0.00076 -3.14007 3.14009 -0.00098 -0.00116 3.14095 0.00024 -3.14093 3.14109 -0.00008 0.00054 -3.14086 -3.14158 0.00020 3.14085 -0.00087 -0.00116 3.14030 -3.14124 0.00048 0.00016 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.003507 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.206730e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 6 7 10 15 10 14 17 7 8 10 23 24 9 25 26 11 27 28 12 29 30 13 31 32 14 33 34 35 36 16 37 38 39 40 41 18 19 20 42 21 43 22 44 22 45 1.8273 1.5274 1.502 1.3883 1.4978 1.2547 1.4762 1.401 1.5034 1.519 1.5165 1.0981 1.0947 1.5482 1.1066 1.1058 1.5445 1.1098 1.1071 1.5449 1.1099 1.1093 1.5459 1.1102 1.1098 1.5297 1.1067 1.1068 1.1103 1.1106 1.5242 1.105 1.1048 1.1035 1.1031 1.1052 1.4182 1.4187 1.4148 1.0934 1.4078 1.0939 1.4051 1.0939 1.411 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 10 14 2 2 7 7 8 2 2 6 6 23 6 6 6 9 9 25 8 8 8 11 11 27 3 3 4 9 9 9 12 12 29 11 11 11 13 13 31 12 12 12 14 14 33 5 5 5 13 13 35 3 3 3 16 16 37 15 15 15 39 39 40 5 5 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 17 8 10 8 10 10 23 24 23 24 24 9 25 26 25 26 26 11 27 28 27 28 28 4 6 6 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 18 19 19 20 42 42 21 43 43 22 44 44 22 45 45 20 21 21 116.0427 117.9393 115.5622 112.893 120.7467 119.5117 115.5475 114.7458 114.5525 117.5838 119.4832 116.9532 112.7616 107.8853 109.1105 110.0402 109.3906 107.5053 112.2067 109.6499 109.1639 109.3482 109.2887 107.0462 123.5699 112.3978 124.0311 112.8601 109.52 109.2371 109.3417 109.2807 106.3943 112.5441 109.2371 109.0607 109.6037 109.7696 106.4374 112.095 110.0427 109.9905 108.8813 108.7733 106.9085 107.0437 109.5532 109.4797 111.0329 111.0057 108.7009 106.7646 108.1756 107.9808 112.8081 112.6637 108.2492 111.0554 110.9062 109.6903 108.4856 108.2738 108.3465 124.6381 115.3414 120.0205 119.7275 121.3843 118.8881 120.2721 118.801 120.9269 119.4013 120.1848 120.4139 119.0389 120.46 120.501 119.3121 119.1483 121.5396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 15 15 10 10 10 17 17 17 14 14 8 8 10 10 2 2 2 7 7 7 10 10 10 2 2 7 7 8 8 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 3 3 3 37 37 37 38 38 38 5 5 19 19 5 5 18 18 17 17 42 42 17 17 43 43 18 18 44 44 19 19 45 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 15 15 15 14 14 14 17 17 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 6 16 37 38 13 35 36 18 19 23 24 23 24 9 25 26 9 25 26 9 25 26 3 4 3 4 3 4 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 5 35 36 5 35 36 5 35 36 39 40 41 39 40 41 39 40 41 20 42 20 42 21 43 21 43 22 44 22 44 22 45 22 45 1 21 1 21 1 20 1 -4.2009 175.4122 179.959 58.2897 -58.6513 179.7233 -59.7963 59.3169 0.5952 -179.3811 -1.146 -153.1329 154.8226 2.8357 153.9921 32.2638 -84.2438 85.8201 -35.9081 -152.4158 -71.0507 167.2211 50.7134 -54.7556 124.8554 11.9338 -168.4551 169.1085 -11.2804 -177.3356 -55.6173 61.3591 -56.8342 64.8842 -178.1394 61.0588 -177.2229 -60.2465 -178.3379 59.6019 -56.558 59.7715 -62.2887 -178.4487 -57.1043 -179.1645 64.6755 -178.4674 -56.4879 59.4666 -56.307 65.6725 -178.3729 59.7774 -178.2431 -62.2886 -179.1688 -57.8451 59.6812 59.0595 -179.6167 -62.0905 -57.5048 63.8189 -178.6548 -178.634 61.8331 -59.2056 59.3767 -60.1563 178.8051 -56.7852 -176.3181 62.6432 -60.9592 59.7545 179.3959 57.7321 178.4458 -61.9128 -179.3295 -58.6157 61.0256 -179.9296 0.1135 0.0456 -179.9113 179.9095 -0.0614 -0.0679 179.9612 0.0133 -179.9629 179.9713 -0.0049 0.0307 -179.9587 -179.9991 0.0115 179.9531 -0.0513 -0.0708 179.9248 -179.9751 0.0293 0.0142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 303.6324999999998 AuxInfo=1/0/N:16,15,11,12,9,13,20,21,18,19,8,14,7,22,17,10,6,1,4,3,5,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:45ClOOO1OCCCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s6;s6;s8;s3s4s6;s9;s11;s12;s5s13;s3;s15;s5;s17;s17;s18;s19;s1s20s21;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.149780 0.000000 13.695416 3.429273 0.000000 14.698118 2.898303 2.312652 0.000000 5.871593 9.813389 9.229445 10.023254 0.000000 13.900293 1.429091 2.335880 2.348528 8.752499 0.000000 14.619565 1.433479 3.007099 3.506177 9.363997 1.495954 0.000000 12.782643 2.440018 3.298632 3.207867 7.476105 1.498511 2.570705 0.000000 11.435974 3.722116 3.372956 4.071040 6.267704 2.505361 3.328635 1.529540 0.000000 14.091684 2.428892 1.361003 1.222706 9.326540 1.464621 2.570575 2.533003 3.192003 0.000000 10.311436 4.934984 4.841502 5.322333 4.917612 3.881725 4.671021 2.559430 1.530955 4.605026 0.000000 8.979847 6.218838 5.534058 6.437297 3.758020 5.061618 5.710381 3.927908 2.558592 5.628128 1.530101 0.000000 7.971518 7.428253 7.007629 7.707056 2.394598 6.370562 7.033723 5.081669 3.904721 6.997038 2.523355 1.527918 0.000000 6.635770 8.713853 7.914487 8.872895 1.420902 7.584626 8.172088 6.407639 5.081907 8.107798 3.880515 2.523735 1.522234 0.000000 14.050399 4.634939 1.431248 2.728342 10.025177 3.654908 4.357321 4.560124 4.559837 2.360454 5.920258 6.473247 7.916898 8.706464 0.000000 13.772281 5.747215 2.386027 4.195346 10.131082 4.712702 5.156999 5.543124 5.199930 3.640180 6.498639 6.736006 8.200377 8.758540 1.490046 0.000000 4.500800 11.009955 10.143787 11.011584 1.370794 9.881625 10.532336 8.649179 7.380031 10.336737 6.097727 4.845127 3.613473 2.378182 10.813707 10.805856 0.000000 3.999993 11.385771 10.172472 11.288438 2.386682 10.184667 10.769833 9.085440 7.694212 10.544427 6.594290 5.174229 4.250875 2.775275 10.750516 10.552033 1.389873 0.000000 3.999879 11.982046 11.218802 11.904563 2.386690 10.883216 11.617179 9.582052 8.409736 11.323252 7.048577 5.943020 4.598493 3.607030 11.856089 11.922385 1.390062 2.415933 0.000000 2.703100 12.680248 11.283111 12.425472 3.658575 11.442736 12.059808 10.372520 8.968913 11.713340 7.905800 6.486609 5.595040 4.145249 11.751777 11.468667 2.407503 1.395032 2.789665 0.000000 2.703165 13.218083 12.234651 12.987592 3.658485 12.068512 12.822017 10.809995 9.589628 12.418900 8.288353 7.114827 5.863363 4.742408 12.770793 12.740644 2.407562 2.789744 1.394865 2.415867 0.000000 1.720724 13.539941 12.264298 13.229388 4.150870 12.324666 13.024867 11.168920 9.839811 12.598601 8.666488 7.348516 6.281670 4.957604 12.722605 12.530789 2.780076 2.416246 2.415952 1.394984 1.394720 0.000000 14.308639 2.158637 3.833134 4.475637 8.913674 2.233574 1.082826 2.761096 3.309232 3.501691 4.445289 5.411132 6.648431 7.765815 5.233552 5.888011 10.125434 10.384729 11.230045 11.709384 12.465023 12.683756 0.000000 15.177902 2.157194 2.881781 3.722299 10.099214 2.233045 1.082816 3.511863 4.086512 2.785707 5.516012 6.410604 7.809744 8.843940 4.072709 4.715105 11.215252 11.342207 12.351189 12.595586 13.511119 13.623587 1.818385 0.000000 13.053010 2.520197 4.245664 4.069402 7.501411 2.144264 2.709044 1.097758 2.153950 3.444321 2.756105 4.176686 5.146431 6.537911 5.568352 6.520312 8.759700 9.290797 9.666243 10.626920 10.956510 11.392749 2.553201 3.774635 0.000000 12.793578 2.930237 3.685757 2.992464 7.601641 2.133597 3.446628 1.096967 2.161822 2.723399 2.820006 4.253939 5.247363 6.628749 4.732045 5.865164 8.736267 9.262603 9.550713 10.509860 10.764470 11.202502 3.772842 4.340890 1.756226 0.000000 11.603349 3.819687 3.436550 4.589444 6.439042 2.707320 3.028532 2.156228 1.097403 3.520591 2.154228 2.757979 4.174403 5.182797 4.709666 5.127376 7.552216 7.742575 8.689765 9.032512 9.856349 10.009353 2.795158 3.666319 2.525474 3.063863 0.000000 11.240916 4.152123 2.832757 3.739039 6.469311 2.762642 3.769796 2.161699 1.096881 2.909385 2.152753 2.799188 4.209864 5.219519 3.793747 4.374963 7.442969 7.640041 8.472537 8.828967 9.558301 9.718361 3.988101 4.332292 3.062211 2.496110 1.756008 0.000000 10.704116 4.933943 5.502450 5.850206 5.027305 4.139060 4.709047 2.761490 2.153905 5.130881 1.097153 2.153992 2.733384 4.160723 6.702062 7.328275 6.320427 6.935473 7.230046 8.295683 8.543330 9.014571 4.282531 5.646422 2.503159 3.119006 2.517075 3.055351 0.000000 10.258196 5.232676 5.140933 5.234131 5.027672 4.200496 5.235805 2.804930 2.154676 4.747088 1.097090 2.159102 2.751861 4.157627 6.081452 6.796216 6.145211 6.766064 6.930939 8.017295 8.156758 8.640226 5.159168 6.110397 3.094474 2.620339 3.056937 2.482939 1.761155 0.000000 9.231571 6.259697 5.579132 6.772898 4.069660 5.154314 5.526624 4.200456 2.787520 5.818202 2.160952 1.096633 2.159255 2.768723 6.590830 6.698822 5.139787 5.290171 6.363357 6.618030 7.503500 7.612982 5.095552 6.140516 4.360375 4.765864 2.534833 3.132437 2.507852 3.065352 0.000000 8.695722 6.508782 5.241141 6.260345 4.050030 5.216131 5.996026 4.236318 2.797638 5.496995 2.157440 1.096713 2.161756 2.746230 5.977052 6.133049 4.903860 5.051772 6.000646 6.252190 7.040956 7.149668 5.864557 6.586477 4.729120 4.459081 3.085263 2.590624 3.059264 2.499794 1.765243 0.000000 7.926628 7.620064 7.228848 7.650333 2.619613 6.566396 7.415008 5.202007 4.188998 7.095814 2.744978 2.167219 1.097312 2.149962 8.054848 8.459847 3.708571 4.536572 4.426891 5.777370 5.691508 6.267728 7.135967 8.238233 5.319250 5.135170 4.704745 4.398477 3.039926 2.516861 3.070830 2.530088 0.000000 8.477770 7.433683 7.481963 8.089613 2.630244 6.536860 7.060555 5.197613 4.197655 7.360059 2.771228 2.168068 1.097112 2.151938 8.519770 8.870951 3.988949 4.766253 4.886709 6.135794 6.229692 6.759754 6.540798 7.901283 5.027272 5.429763 4.375254 4.743722 2.525285 3.103937 2.508871 3.073307 1.750884 0.000000 6.283692 8.885350 7.678706 8.702634 2.091880 7.650821 8.342291 6.560994 5.169616 7.978206 4.129164 2.720548 2.130770 1.097917 8.310759 8.277751 2.529377 2.591306 3.723665 3.815240 4.658938 4.695962 8.059957 8.942858 6.865754 6.717309 5.335435 5.072893 4.659319 4.298817 3.079012 2.483659 2.477536 3.043316 0.000000 6.926491 8.784558 7.988356 9.160786 2.059790 7.688399 8.086752 6.616712 5.238947 8.283056 4.200928 2.778763 2.159009 1.096216 8.835535 8.769701 2.878012 2.931483 4.216114 4.299105 5.259576 5.293204 7.589489 8.693107 6.693204 7.004870 5.106742 5.443713 4.382527 4.719982 2.572201 3.101425 3.060822 2.495080 1.790879 0.000000 13.588707 5.056390 2.069234 2.695405 9.729605 3.985446 4.974633 4.618985 4.579788 2.633898 5.775564 6.323607 7.675517 8.469087 1.095958 2.129477 10.463263 10.447143 11.422087 11.403041 12.302295 12.293557 5.829271 4.880564 5.692610 4.558547 4.953236 3.686629 6.645201 5.752085 6.612598 5.730363 7.676697 8.354799 7.999353 8.726470 0.000000 15.135646 4.671939 2.069437 2.695296 11.048461 3.985430 4.556702 5.102372 5.362700 2.633975 6.772497 7.447110 8.888946 9.740235 1.095926 2.129520 11.868394 11.832771 12.897279 12.843201 13.829981 13.804904 5.539530 4.133915 6.045865 5.233441 5.504751 4.704758 7.477951 6.905940 7.556690 7.009145 9.005386 9.439967 9.375149 9.866658 1.784590 0.000000 12.715700 6.021151 2.647569 4.628044 9.204238 4.822832 5.322438 5.394292 4.760548 3.934095 5.919293 5.951128 7.385286 7.826389 2.140681 1.095256 9.823328 9.513906 10.958023 10.407068 11.741685 11.488453 5.904471 5.020506 6.369707 5.750401 4.658984 3.872670 6.805628 6.257468 5.895424 5.274343 7.683586 8.111132 7.301824 7.821851 2.482502 3.049128 0.000000 14.332318 5.707685 2.647973 4.628224 10.568209 4.823136 4.940824 5.807415 5.506864 3.934423 6.881227 7.116402 8.621177 9.166913 2.140760 1.095124 11.286205 10.995227 12.465324 11.944425 13.309928 13.069055 5.623612 4.311029 6.682658 6.290771 5.233026 4.838064 7.608811 7.316540 6.922591 6.622064 8.991797 9.208505 8.765888 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0.06841 0.13946 0.52044 0.26470 0.51953 0.25817 0.51324 0.26101 0.51560 0.23981 0.51875 0.26751 0.51943 0.26785 0.51889 0.27872 0.51880 0.27302 0.51884 0.28012 0.51880 0.28218 0.51603 0.26662 0.51655 0.26174 0.51907 0.27164 0.52238 0.26897 0.51787 0.25765 0.51723 0.25174 0.51255 0.26046 0.51250 0.25819 0.51115 0.26903 0.51944 0.22056 0.51456 0.22518 0.51659 0.23239 0.51581 0.22914 -0.3649 -2.5423 2.7106 3.7341 -187.6544 -133.2528 -136.8322 21.1896 -17.2327 -1.4280 -35.0746 19.3270 15.7476 21.1896 -17.2327 -1.4280 -163.4569 7.5795 11.7247 -92.1590 -62.1224 87.4610 -24.1997 22.9855 0.9141 -38.2359 -26574.4053 -2076.5075 -583.9744 1548.5289 -829.9527 457.3040 11.0217 10.0856 -3.7298 -4203.3169 -3999.9367 -443.2261 -110.4537 45.9190 56.5138 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 0 0 0 0 0 0 0 0 0 0 0 0 303.6324999999998 AuxInfo=1/0/N:16,15,11,12,9,13,20,21,18,19,8,14,7,22,17,10,6,1,4,3,5,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:45ClOOO1OCCCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s6;s6;s8;s3s4s6;s9;s11;s12;s5s13;s3;s15;s5;s17;s17;s18;s19;s1s20s21;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.849032 0.000000 15.915907 2.917267 0.000000 14.457903 3.555996 2.329743 0.000000 6.032496 10.061592 10.561240 9.022415 0.000000 14.557779 1.527376 2.414804 2.450199 8.871155 0.000000 15.159558 1.502016 2.799119 3.770338 9.579097 1.503385 0.000000 13.383804 2.577279 3.777981 2.902174 7.554003 1.518985 2.627252 0.000000 12.009512 3.896670 4.364247 3.311916 6.342316 2.554171 3.430857 1.548158 0.000000 14.898255 2.536655 1.388257 1.254664 9.393596 1.516468 2.608820 2.567839 3.213281 0.000000 10.847712 5.097334 5.859274 4.505129 4.987336 3.924867 4.780681 2.567076 1.544536 4.626990 0.000000 9.448791 6.422090 6.765304 5.416731 3.815399 5.128050 5.876309 3.951181 2.574132 5.634135 1.544875 0.000000 8.332601 7.652797 8.230119 6.741391 2.417249 6.462571 7.218233 5.137571 3.952357 7.036967 2.570549 1.545904 0.000000 6.921413 8.950743 9.240472 7.791901 1.476226 7.679089 8.373921 6.463388 5.125356 8.130126 3.930996 2.551257 1.529729 0.000000 16.542519 4.297408 1.497767 2.757388 11.388056 3.797593 4.294623 5.013296 5.462301 2.448743 6.899494 7.674802 9.135080 10.044567 0.000000 17.689421 5.038455 2.425612 4.244964 12.646385 4.826021 4.900561 6.200011 6.661289 3.716629 8.160904 8.900208 10.401519 11.266047 1.524237 0.000000 4.635203 11.353425 11.699008 10.183560 1.401042 10.120720 10.794584 8.855516 7.571419 10.578766 6.292766 5.002542 3.735403 2.465819 12.463878 13.691824 0.000000 4.117238 11.767877 11.812403 10.399389 2.496583 10.451906 11.077571 9.316058 7.909479 10.792364 6.816987 5.366221 4.403591 2.902076 12.488504 13.646649 1.418194 0.000000 4.110611 12.416271 12.932171 11.353598 2.382644 11.249223 11.934120 9.914486 8.724297 11.765774 7.352085 6.192831 4.788944 3.738769 13.723463 14.982672 1.418671 2.457051 0.000000 2.797730 13.163022 13.135668 11.736896 3.764916 11.837298 12.439970 10.722708 9.302504 12.146045 8.230776 6.771630 5.810681 4.316196 13.767623 14.899801 2.450102 1.414837 2.829552 0.000000 2.800344 13.740391 14.146341 12.585451 3.688158 12.541811 13.203395 11.241428 9.999830 13.013786 8.674468 7.439765 6.104010 4.915247 14.892357 16.127845 2.451130 2.837903 1.407776 2.457522 0.000000 1.827327 14.065688 14.221923 12.742236 4.205695 12.791478 13.416856 11.588298 10.238741 13.169326 9.042089 7.668985 6.513698 5.126742 14.895163 16.071977 2.807877 2.434716 2.429262 1.405070 1.411041 0.000000 14.742185 2.200638 3.863756 4.616091 9.181637 2.234939 1.098131 2.808245 3.437177 3.553215 4.582399 5.638445 6.884360 8.036838 5.354641 5.929720 10.392207 10.716543 11.490734 12.069588 12.756899 13.003595 0.000000 15.755822 2.195657 2.453693 4.053040 10.340434 2.253560 1.094706 3.574511 4.197427 2.813738 5.640924 6.596371 8.012843 9.067457 3.850575 4.159809 11.500324 11.674013 12.694174 13.005902 13.923932 14.049172 1.869234 0.000000 13.527777 2.625516 4.548628 3.952852 7.621603 2.136449 2.734541 1.106625 2.189883 3.479350 2.793717 4.248479 5.250985 6.649295 5.888770 6.962245 8.957527 9.523325 9.932900 10.931856 11.285159 11.719852 2.549411 3.810468 0.000000 13.533089 3.025446 4.089911 2.685584 7.650542 2.151714 3.489211 1.105777 2.180888 2.753089 2.816813 4.242268 5.275093 6.649067 5.125732 6.445133 8.975892 9.511437 9.974181 10.918891 11.319087 11.728979 3.806670 4.387150 1.784240 0.000000 12.007989 4.025526 4.454853 3.939747 6.532746 2.774187 3.161902 2.187211 1.109774 3.563444 2.180131 2.816736 4.243239 5.256387 5.640359 6.655200 7.688009 7.918398 8.886757 9.280513 10.114854 10.271853 2.965870 3.814675 2.557997 3.097597 0.000000 12.000404 4.307379 4.039314 2.706251 6.538607 2.810299 3.862147 2.178948 1.107119 2.903964 2.177388 2.793696 4.243409 5.238339 4.895640 6.172104 7.687116 7.893941 8.903718 9.256834 10.127282 10.266085 4.116543 4.433338 3.097662 2.508285 1.782597 0.000000 11.009629 5.128389 6.383198 5.256245 5.081500 4.206014 4.832388 2.807840 2.182456 5.194141 1.109912 2.180447 2.784279 4.215619 7.561535 8.751307 6.424440 7.080356 7.370141 8.483597 8.722014 9.195989 4.414170 5.781470 2.577778 3.173368 2.526749 3.094495 0.000000 11.031989 5.328313 6.090675 4.399453 5.115358 4.212193 5.300787 2.778933 2.178309 4.754295 1.109257 2.179171 2.810525 4.223730 7.017156 8.383511 6.451781 7.085180 7.415654 8.490099 8.762995 9.219591 5.240749 6.194455 3.086260 2.572716 3.094131 2.536042 1.776893 0.000000 9.438881 6.502660 6.803392 5.798265 4.125568 5.234054 5.721015 4.241602 2.789365 5.822209 2.179315 1.110213 2.184963 2.792398 7.775511 8.869168 5.174043 5.364971 6.423641 6.727282 7.594704 7.706347 5.369140 6.351749 4.461068 4.777168 2.574283 3.093368 2.545898 3.094115 0.000000 9.445683 6.680372 6.566437 5.064482 4.135186 5.263456 6.148329 4.236342 2.809935 5.465152 2.176745 1.109836 2.186822 2.782572 7.286634 8.548355 5.181059 5.355881 6.443397 6.721208 7.612566 7.713084 6.089373 6.762420 4.778555 4.408001 3.163935 2.572642 3.093324 2.518805 1.778097 0.000000 8.554759 7.822124 8.422485 6.699721 2.639672 6.658601 7.586821 5.259959 4.256481 7.146289 2.806343 2.188008 1.106726 2.158854 9.254641 10.607032 3.973878 4.796246 4.856412 6.160819 6.203738 6.739876 7.347817 8.428722 5.417520 5.163717 4.791048 4.462845 3.103491 2.591032 3.103048 2.550746 0.000000 8.531715 7.682353 8.612149 7.275421 2.616446 6.643971 7.252333 5.275982 4.249341 7.428453 2.820022 2.187410 1.106822 2.157525 9.646137 10.868075 3.952406 4.788739 4.822181 6.149544 6.171452 6.717355 6.771156 8.107841 5.155023 5.496079 4.426704 4.784267 2.577291 3.168433 2.536240 3.103755 1.778324 0.000000 6.869988 9.189762 9.156152 7.600099 2.123443 7.824635 8.627185 6.688430 5.301624 8.069036 4.260038 2.832451 2.189036 1.110263 9.809994 11.053326 2.755892 2.846810 4.079087 4.199519 5.113625 5.142791 8.419094 9.253648 7.043362 6.793732 5.512988 5.179962 4.787452 4.434105 3.182673 2.607387 2.513531 3.091611 0.000000 6.860492 9.048647 9.304491 8.094806 2.122744 7.788749 8.305343 6.682610 5.272901 8.297528 4.254443 2.811166 2.188926 1.110571 10.155298 11.275588 2.751490 2.847010 4.069672 4.195992 5.102953 5.134417 7.890142 8.930053 6.825733 7.038156 5.167643 5.436986 4.450383 4.790518 2.593684 3.132206 3.093220 2.528105 1.804644 0.000000 15.810365 4.948081 2.120589 2.671063 10.865176 4.130850 4.765167 5.140367 5.289653 2.700644 6.667596 7.251266 8.711140 9.495637 1.105019 2.202316 11.868944 11.806838 13.157559 13.045152 14.274969 14.205933 5.750040 4.380949 6.119658 5.242464 5.477924 4.542988 7.448691 6.789947 7.356399 6.731778 8.837968 9.322000 9.164317 9.607055 0.000000 16.952367 4.439289 2.117926 2.724263 11.688780 4.080132 4.785573 5.187724 5.813819 2.700106 7.154370 8.036630 9.423244 10.406774 1.104830 2.200393 12.804407 12.909683 14.014760 14.205784 15.212313 15.283133 5.868718 4.504419 6.060337 5.075520 6.170913 5.251887 7.819180 7.106588 8.274059 7.638428 9.417416 9.943817 10.155306 10.624739 1.790626 0.000000 17.376037 5.253219 2.686738 4.655040 12.487343 4.948726 4.797192 6.323622 6.611172 4.001157 8.137353 8.757721 10.291334 11.070498 2.179348 1.103489 13.481907 13.359586 14.805647 14.582264 15.913288 15.792490 5.726831 3.919740 7.050586 6.735425 6.429630 6.149538 8.705285 8.497158 8.593485 8.427940 10.607474 10.738418 10.879089 10.974535 2.548733 3.115320 0.000000 18.414038 4.762775 2.674289 4.679421 13.201258 4.893856 4.802714 6.350395 7.026920 3.991171 8.530316 9.408837 10.891178 11.852573 2.177208 1.103142 14.303915 14.335909 15.563713 15.621925 16.750966 16.760458 5.831043 4.042279 6.986152 6.595885 7.017977 6.681507 9.012645 8.742633 9.381059 9.160416 11.085936 11.271809 11.718596 11.866525 3.114965 2.549419 1.790683 0.000000 18.256908 6.061667 3.398039 4.888486 13.352025 5.810214 5.985347 7.122647 7.529554 4.578499 8.994473 9.669353 11.159045 11.966098 2.163349 1.105237 14.358048 14.261277 15.659484 15.481708 16.774130 16.674229 7.020528 5.262224 7.940127 7.276007 7.576410 6.937566 9.653369 9.155869 9.676349 9.222815 11.321677 11.694031 11.669986 12.004207 2.554975 2.547099 1.789994 1.790534 0.000000 4.963802 11.126004 10.991063 9.663535 2.792572 9.765195 10.366495 8.726940 7.258949 10.035516 6.319075 4.800792 4.120659 2.601402 11.627662 12.742504 2.195874 1.093394 3.456752 2.166094 3.931147 3.419138 10.051202 10.895910 9.011879 8.977561 7.209668 7.165181 6.686242 6.672270 4.702442 4.676412 4.640013 4.646226 2.353168 2.363084 10.915810 12.097122 12.419756 13.462533 13.339064 0.000000 4.982281 12.268069 12.995514 11.369086 2.563859 11.183452 11.891289 9.782002 8.716200 11.775659 7.260478 6.281328 4.776871 4.037417 13.839305 15.134117 2.168984 3.439614 1.093885 3.923260 2.182042 3.430182 11.425418 12.718285 9.718637 9.782423 8.949445 8.982049 7.173432 7.234926 6.612040 6.640806 4.701684 4.658668 4.513184 4.502847 13.339986 14.070599 15.011995 15.655661 15.841036 4.352583 0.000000 2.926547 13.607126 13.383184 12.068823 4.668249 12.241556 12.806945 11.219868 9.747226 12.471319 8.800941 7.290720 6.505750 4.978266 13.947714 15.019705 3.443638 2.180538 3.923437 1.093910 3.446559 2.174182 12.467426 13.295215 11.490117 11.459071 9.661232 9.623488 9.122057 9.116061 7.155597 7.140604 6.919643 6.915185 4.730406 4.729546 13.173687 14.436495 14.650829 15.789358 15.559412 2.493093 5.017168 0.000000 2.930028 14.582169 15.096016 13.497191 4.558955 13.425522 14.094385 12.085017 10.900617 13.934153 9.525306 8.363873 6.965055 5.879407 15.860812 17.117142 3.445107 3.931630 2.176979 3.446074 1.093749 2.180359 13.624377 14.849130 12.079588 12.127017 11.043858 11.066318 9.511840 9.562485 8.554450 8.578602 6.987733 6.949983 6.118653 6.106222 15.263814 16.149290 16.924766 17.719003 17.771940 5.024823 2.524437 4.346099 0.000000 0.7609695 0.0438828 0.0424100 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= 248 249 249 249 249 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 11491 LenP2D= 35313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.53D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 245 245 246 246 246 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1420.69574726124 -1420.73164920309 -0.035901941852 -1420.98907485601 -0.257425652920 -1419.98761466391 1.001460192101 -1421.04711158188 -1.059496917969 -1421.14891896215 -0.101807380267 -1421.15175674776 -0.002837785612 -1421.15194666892 -0.000189921163 -1421.15198057444 -0.000033905524 -1421.15204113102 -0.000060556574 -1421.15203991533 0.000001215690 -1421.15204168561 -0.000001770283 -1421.15204165253 0.000000033081 -1421.15204174866 -0.000000096125 -1421.15204175159 -0.000000002936 -1421.15204175180 -0.000000000209 -1421.15204175180 0.000000000006 -1421.15204175 17 1.416973945419e+03 -6.822517009994e+03 2.241038037108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43562772e-01 -1.00020538e+00 1.06643191e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039822761 -0.026079399 -0.004720875 -0.050955735 0.039806570 -0.023847061 0.009007473 0.005094976 0.018619885 -0.018471192 -0.014138335 -0.039623077 0.004896342 0.028083858 -0.018106457 0.026813280 0.010924053 0.017750060 0.014466525 -0.017756493 0.023849378 0.016074275 -0.003742903 -0.005134812 0.005104945 -0.001620864 -0.000052043 0.006314343 0.011057607 0.013341829 -0.003989206 -0.001608476 0.001176973 -0.001107588 0.004208887 -0.003015586 0.002780245 0.003007505 0.001449886 -0.024749399 -0.002382486 0.004631996 -0.009576392 -0.022951354 -0.017728320 0.008311391 -0.005957038 0.016886657 -0.005866152 -0.000993438 0.006347088 0.006178301 -0.016816667 0.010452956 0.005648510 0.010821090 -0.009412653 0.000595777 -0.008296701 0.006188420 0.005567310 0.006562321 -0.007187083 -0.024566500 0.014320114 0.003899260 0.005682013 0.008369226 0.004584707 -0.008122351 -0.005695491 0.003647179 -0.004238611 0.004783985 0.003350748 -0.000341900 0.000498561 -0.007547664 -0.001082204 -0.000840591 0.007308810 -0.000025567 -0.007432178 -0.001524150 0.000344457 0.008147499 0.001579905 0.001570816 0.001069002 -0.007773363 -0.001458941 -0.001170473 0.008075461 0.000112060 -0.008254546 -0.001716975 0.001371015 -0.001203457 -0.006431366 -0.000415398 0.006032852 0.003117627 0.003483933 -0.008076085 -0.000656752 -0.002443504 -0.003201884 0.009408830 -0.000450128 0.000989457 -0.008296414 -0.006171609 0.001664831 -0.005111634 0.006571248 -0.001518283 0.000145293 -0.003934050 -0.000955132 0.005417758 -0.001804361 -0.005197367 -0.002905933 -0.005028819 0.000584654 0.002370735 -0.002775526 0.004328271 -0.001969481 0.002450072 -0.004561148 0.002296596 0.004408039 0.000095467 -0.003136339 0.050955735 0.011826128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1421.19023230653 -1421.19026254816 -0.000030241628 -1421.19026209364 0.000000454522 -1421.19026272614 -0.000000632498 -1421.19026275697 -0.000000030832 -1421.19026276132 -0.000000004352 -1421.19026276146 -0.000000000138 -1421.19026276148 -0.000000000024 -1421.19026276 8 1.415204733256e+03 -6.711196634768e+03 2.186781474683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697338 -18.815510 -18.795445 -18.785676 -18.771287 -10.038822 -9.980654 -9.972520 -9.965655 -9.961180 -9.959436 -9.958321 -9.922780 -9.921582 -9.918696 -9.914689 -9.906880 -9.903697 -9.903116 -9.903006 -9.900760 -9.899480 -9.176354 -7.002098 -6.988323 -6.988144 -1.019736 -0.972083 -0.971646 -0.940205 -0.805577 -0.758846 -0.744004 -0.724122 -0.714096 -0.693425 -0.682657 -0.655913 -0.630551 -0.604775 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0.313572 0.322973 0.327683 0.333286 0.336717 0.339468 0.350288 0.358025 0.364421 0.368071 0.375920 0.383811 0.390279 0.394438 0.399123 0.400570 0.404108 0.412295 0.416760 0.422045 0.427201 0.437184 0.440464 0.443395 0.452111 0.455537 0.471438 0.481788 0.485870 0.495280 0.496172 0.509671 0.515985 0.520290 0.529838 0.546805 0.579381 0.589456 0.606330 0.608411 0.621596 0.628100 0.663198 0.676163 0.688821 0.691118 0.722689 0.735203 0.766154 0.777249 0.787156 0.817279 0.824113 0.829185 0.833448 0.846444 0.852813 0.861175 0.882706 0.887505 0.897594 0.910028 0.925201 0.940519 0.943279 0.954697 0.958005 0.971213 0.975797 0.989540 0.991022 1.013039 1.022982 1.038546 1.042991 1.051200 1.059030 1.073181 1.080340 1.087521 1.094269 1.125846 1.140016 1.153282 1.160728 1.162500 1.166129 1.178330 1.190632 1.207134 1.262177 1.265426 1.267430 1.309153 1.314095 1.337674 1.423414 1.460190 1.522180 1.656978 1.675984 1.759892 1.795703 5.880305 5.911005 5.915111 8.807383 22.258116 22.368340 22.482906 22.494170 22.501388 22.531505 22.551666 22.560048 22.593780 22.611747 22.612175 22.625145 22.661548 22.675791 22.678238 22.683028 22.762203 41.498594 41.513122 41.555517 41.560580 217.708483 137.016914 29.115420 29.116014 29.117649 29.116883 15.955806 15.956005 15.957132 15.959652 15.956694 15.958728 15.956460 15.954976 15.955269 15.954976 15.954674 15.956320 15.958336 15.956785 15.956530 15.957884 15.957987 21.398084 20.479116 20.497602 20.497443 2.457389 2.525515 2.339484 2.811913 1.886606 2.218249 1.472499 1.605690 1.525597 1.606735 1.729419 1.948608 1.762313 1.710586 1.587126 1.489999 1.586472 1.559950 1.422872 1.267466 1.696390 1.450197 1.414474 0.929941 1.191857 1.484911 1.533509 1.682907 1.000927 1.359298 2.065584 1.377491 1.214860 1.231425 1.209517 1.510686 1.365615 1.239636 1.210969 1.404554 1.721797 1.762300 1.290267 1.510506 1.357234 1.344648 1.936207 1.523996 1.376227 1.234598 1.555277 1.034502 1.980533 1.822248 2.209487 2.379503 2.045463 2.379723 1.151845 2.405041 1.872389 2.397196 1.383606 1.709139 2.647090 1.979739 2.205894 2.016178 2.070711 1.021417 1.228939 1.335319 1.794280 1.343025 1.184433 1.188977 1.150312 1.328056 1.379206 1.337528 1.289052 1.491278 1.529660 1.302164 1.180279 1.303567 1.173608 1.294552 1.199071 1.340245 1.513769 1.343405 1.244456 1.294814 1.299483 1.245436 1.668234 1.335816 1.324070 1.396179 1.224452 1.595209 1.595643 1.759363 1.880536 1.702338 1.539548 1.179512 1.402511 1.617495 1.495077 1.685558 1.361727 1.410498 1.369943 1.389475 1.407595 1.789907 1.574648 1.517371 1.567782 1.429840 1.726561 1.645909 1.604219 1.735311 1.802663 2.030431 1.583239 1.805743 1.641374 1.928901 2.392623 1.934905 1.744391 2.051715 1.834202 1.801005 2.291221 2.182932 2.309743 2.127974 2.015315 2.008681 2.454027 1.843944 2.066880 2.068000 1.802982 2.195634 2.581671 2.703630 2.484559 1.435044 1.769775 2.188704 1.659857 2.309102 2.788909 2.163490 2.860184 2.304034 2.312696 2.549371 3.230768 2.569692 2.614145 2.475318 2.520074 2.944358 2.726259 2.748785 2.740694 2.802225 2.730843 2.957301 2.777348 2.826341 2.771402 2.883742 2.933799 2.682794 2.871754 3.054650 2.902483 3.059762 2.989040 3.062074 3.018139 2.439461 3.011022 2.881447 3.012773 2.818015 2.853939 2.500891 2.648639 2.561811 2.662504 3.084963 2.668273 2.579651 2.643751 2.734406 2.787921 2.784982 2.714412 2.778035 2.796864 2.880740 2.715150 3.001909 2.908304 2.719015 2.994893 2.915436 3.000159 2.910824 5.216623 5.112154 5.416141 5.359831 16.519717 16.516827 16.579799 34.857555 57.408377 57.413554 57.405222 57.412007 57.405453 57.398972 57.411052 57.407888 57.401354 57.389347 57.391537 57.393456 57.388194 57.373635 57.393503 57.380224 57.382557 105.849263 105.845017 105.838940 105.841824 561.913222 1.415204733256D+03 PT5852.900S Sun Jun 4 12:50:21 2017 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 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 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5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22403 0.97450 1.01053 1.08627 0.92891 1.78368 1.80153 1.80240 0.22881 0.22759 0.22785 0.68040 0.90587 0.91341 0.60536 0.94773 0.97770 1.13277 0.85886 0.98118 0.97289 1.10497 1.19545 0.99436 0.36039 0.41138 0.26530 1.13240 0.85926 0.95158 0.90084 1.14309 1.07227 1.19973 0.32958 0.26892 0.40924 1.13254 0.85914 0.97687 0.85557 1.11829 1.21970 1.03585 0.37966 0.38970 0.26532 1.13233 0.85935 0.94458 0.90900 0.96137 1.19360 1.27439 0.16337 0.38675 0.43946 1.17443 0.81378 0.75814 0.51765 0.81741 0.82329 0.89994 -0.02463 0.02111 -0.05287 1.17439 0.81415 0.76269 0.65285 0.86071 0.90665 0.83050 0.14884 0.18117 0.08576 1.17426 0.81414 0.72275 0.66984 0.84660 0.89940 0.93169 0.04173 0.16611 0.20446 1.17429 0.81421 0.72222 0.62970 0.84846 0.90181 0.90662 0.05229 0.17036 0.18443 1.17462 0.81384 0.80551 0.23743 0.76700 0.86532 0.81280 0.12230 0.07821 0.10851 1.17430 0.81423 0.72354 0.62386 0.85486 0.88865 0.91058 0.03690 0.15594 0.19203 1.17430 0.81424 0.72238 0.62339 0.85602 0.89074 0.90788 0.05770 0.15479 0.17720 1.17427 0.81418 0.72387 0.62492 0.85005 0.89566 0.92353 0.04939 0.15205 0.19915 1.17442 0.81412 0.74507 0.63103 0.77541 0.87190 0.93213 0.04923 0.14085 0.18515 1.17445 0.81420 0.75141 0.60110 0.92018 0.73868 0.91393 0.11151 0.07390 0.12261 1.17421 0.81437 0.72602 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28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.070395 -0.277528 -0.266915 -0.232650 -0.264195 0.251762 -0.417709 -0.470983 -0.404396 0.214463 -0.374874 -0.378651 -0.407075 -0.319315 -0.221981 -0.673116 0.368861 -0.330376 -0.363736 -0.206465 -0.186658 -0.116367 0.216513 0.242993 0.215219 0.237499 0.197353 0.231942 0.199059 0.205903 0.192178 0.198352 0.219374 0.216765 0.209236 0.207449 0.229146 0.233618 0.227337 0.236943 0.214569 0.253825 0.256430 0.251303 0.255291 0.00000 -1.30227183e+00 -8.25183626e-01 9.20609617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3100 -2.0974 2.3400 4.5641 -176.3718 -130.4237 -138.3960 19.4659 -9.4497 -3.5092 -27.9747 17.9735 10.0012 19.4659 -9.4497 -3.5092 -641.6564 -20.9167 -21.2315 -100.4956 -111.6926 -8.3625 -97.7958 11.0367 -9.1132 -20.6404 -31692.3541 -1590.0603 -506.5443 602.6718 -184.8915 -801.2948 49.0602 119.0039 58.2838 -4538.6107 -4831.2364 -363.4403 -148.8951 36.3292 -387.8556 0 -1421.1902628 9.467E-9 2.527E-5 -20.7984801,13.362862,7.4356181,14.4724567,-7.0256398,-2.6090247 C01[X(C17H23Cl1O4)] -1.3022718 -0.8251836 0.9206096 @ -0.000031136 0.000002074 -0.000004564 0.000034511 -0.000018945 0.000028038 -0.000005325 -0.000018445 -0.000069845 0.000023559 -0.000035501 -0.000063825 -0.000043456 -0.000032335 -0.000002641 -0.000044597 0.000126147 0.000034689 -0.000035509 -0.000040366 -0.000021293 0.000045275 -0.000030131 -0.000004364 0.000001863 -0.000011372 0.000009612 -0.000045636 -0.000041729 0.000057804 0.000003720 0.000002700 0.000003623 -0.000002512 0.000007968 -0.000006944 -0.000012580 0.000007055 0.000002359 0.000040311 0.000053309 -0.000022986 0.000053475 0.000058550 0.000035711 -0.000039513 -0.000004430 0.000040586 0.000002295 0.000024566 -0.000002836 0.000048718 -0.000051326 0.000021294 -0.000003032 0.000008086 -0.000001125 -0.000057903 0.000011961 -0.000008071 -0.000017659 -0.000004840 0.000005307 0.000080375 -0.000007305 0.000004543 0.000008159 0.000008805 0.000001452 0.000000782 -0.000000841 0.000011952 -0.000008446 0.000008451 -0.000001262 0.000002955 0.000006215 -0.000004933 0.000003769 -0.000000562 -0.000002288 -0.000006563 0.000009208 -0.000001678 -0.000001865 0.000003763 0.000002796 0.000001400 0.000000492 -0.000001123 -0.000000190 0.000000212 0.000005033 0.000000831 -0.000005862 0.000000053 0.000002945 0.000000440 0.000001626 0.000002326 -0.000002923 0.000009109 -0.000001919 -0.000012217 0.000003581 -0.000006312 -0.000015448 0.000013108 -0.000001127 -0.000001792 -0.000016086 -0.000008478 -0.000001501 -0.000015651 0.000006081 -0.000007237 -0.000013788 0.000008240 0.000001344 -0.000015983 0.000000013 -0.000001355 -0.000012826 -0.000012832 0.000006824 -0.000005262 0.000001560 0.000001867 0.000004192 0.000008811 -0.000006417 0.000000248 0.000004614 0.000002840 0.000002658 303.6324999999998 AuxInfo=1/0/N:16,15,11,12,9,13,20,21,18,19,8,14,7,22,17,10,6,1,4,3,5,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:45ClOOO1OCCCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s6;s6;s8;s3s4s6;s9;s11;s12;s5s13;s3;s15;s5;s17;s17;s18;s19;s1s20s21;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000060765 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H23ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.6324999999998 0 1 AuxInfo=1/0/N:16,15,11,12,9,13,20,21,18,19,8,14,7,22,17,10,6,1,4,3,5,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:45ClOOO1OCCCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s6;s6;s8;s3s4s6;s9;s11;s12;s5s13;s3;s15;s5;s17;s17;s18;s19;s1s20s21;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23476.inp" -scrdir="/scratch/" chk=000060765-Freq.chk nprocshared=8 mem=31GB #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 000060765 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000222 0.000048 0.102086 0.025618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.251667e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1688.0201545552 274 632 274 87 87 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 45 45 45 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 0 0 0 0 0 0 0 0 0 0 0 0 303.6324999999998 AuxInfo=1/0/N:16,15,11,12,9,13,20,21,18,19,8,14,7,22,17,10,6,1,4,3,5,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:45ClOOO1OCCCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s6;s6;s8;s3s4s6;s9;s11;s12;s5s13;s3;s15;s5;s17;s17;s18;s19;s1s20s21;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.849032 0.000000 15.915907 2.917267 0.000000 14.457902 3.555996 2.329743 0.000000 6.032496 10.061591 10.561240 9.022414 0.000000 14.557778 1.527376 2.414804 2.450199 8.871154 0.000000 15.159558 1.502016 2.799119 3.770339 9.579097 1.503385 0.000000 13.383805 2.577278 3.777981 2.902174 7.554003 1.518984 2.627252 0.000000 12.009512 3.896669 4.364246 3.311915 6.342316 2.554170 3.430857 1.548158 0.000000 14.898254 2.536655 1.388257 1.254664 9.393595 1.516468 2.608820 2.567839 3.213280 0.000000 10.847712 5.097333 5.859274 4.505129 4.987336 3.924866 4.780681 2.567076 1.544536 4.626989 0.000000 9.448790 6.422090 6.765305 5.416731 3.815398 5.128050 5.876310 3.951182 2.574133 5.634135 1.544875 0.000000 8.332600 7.652797 8.230119 6.741391 2.417248 6.462571 7.218234 5.137572 3.952358 7.036968 2.570550 1.545905 0.000000 6.921413 8.950743 9.240471 7.791901 1.476226 7.679089 8.373921 6.463388 5.125356 8.130125 3.930996 2.551257 1.529729 0.000000 16.542519 4.297408 1.497767 2.757388 11.388056 3.797594 4.294623 5.013296 5.462301 2.448744 6.899494 7.674802 9.135080 10.044567 0.000000 17.689421 5.038456 2.425612 4.244964 12.646385 4.826022 4.900561 6.200012 6.661289 3.716630 8.160904 8.900209 10.401520 11.266047 1.524237 0.000000 4.635203 11.353424 11.699008 10.183560 1.401043 10.120720 10.794584 8.855516 7.571419 10.578766 6.292766 5.002542 3.735402 2.465819 12.463879 13.691824 0.000000 4.117237 11.767877 11.812403 10.399389 2.496583 10.451906 11.077571 9.316059 7.909480 10.792364 6.816987 5.366221 4.403591 2.902076 12.488505 13.646650 1.418194 0.000000 4.110612 12.416270 12.932171 11.353598 2.382644 11.249222 11.934120 9.914486 8.724297 11.765773 7.352085 6.192830 4.788943 3.738769 13.723463 14.982672 1.418671 2.457050 0.000000 2.797730 13.163021 13.135668 11.736896 3.764916 11.837298 12.439970 10.722708 9.302504 12.146045 8.230776 6.771629 5.810681 4.316196 13.767624 14.899801 2.450102 1.414837 2.829552 0.000000 2.800343 13.740391 14.146342 12.585451 3.688159 12.541811 13.203395 11.241428 9.999830 13.013786 8.674469 7.439765 6.104010 4.915248 14.892358 16.127845 2.451130 2.837904 1.407777 2.457522 0.000000 1.827327 14.065687 14.221923 12.742235 4.205696 12.791477 13.416856 11.588298 10.238741 13.169325 9.042089 7.668985 6.513697 5.126742 14.895163 16.071978 2.807876 2.434715 2.429262 1.405069 1.411041 0.000000 14.742185 2.200639 3.863757 4.616092 9.181636 2.234939 1.098131 2.808244 3.437177 3.553215 4.582398 5.638446 6.884360 8.036838 5.354641 5.929721 10.392206 10.716543 11.490734 12.069588 12.756899 13.003595 0.000000 15.755823 2.195657 2.453693 4.053040 10.340434 2.253561 1.094706 3.574511 4.197427 2.813737 5.640924 6.596371 8.012844 9.067457 3.850574 4.159809 11.500324 11.674014 12.694174 13.005903 13.923932 14.049173 1.869235 0.000000 13.527776 2.625515 4.548629 3.952852 7.621603 2.136449 2.734541 1.106625 2.189883 3.479349 2.793717 4.248479 5.250986 6.649295 5.888770 6.962245 8.957527 9.523325 9.932900 10.931857 11.285159 11.719852 2.549411 3.810469 0.000000 13.533089 3.025446 4.089911 2.685584 7.650542 2.151714 3.489212 1.105778 2.180887 2.753089 2.816812 4.242269 5.275093 6.649067 5.125733 6.445133 8.975892 9.511437 9.974180 10.918891 11.319087 11.728979 3.806671 4.387151 1.784241 0.000000 12.007988 4.025526 4.454854 3.939748 6.532745 2.774187 3.161903 2.187211 1.109774 3.563444 2.180131 2.816736 4.243239 5.256387 5.640359 6.655201 7.688009 7.918398 8.886757 9.280513 10.114854 10.271852 2.965869 3.814675 2.557997 3.097598 0.000000 12.000404 4.307379 4.039314 2.706251 6.538607 2.810300 3.862147 2.178949 1.107119 2.903964 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6.566437 5.064483 4.135186 5.263456 6.148330 4.236343 2.809935 5.465152 2.176745 1.109835 2.186821 2.782571 7.286635 8.548356 5.181058 5.355881 6.443396 6.721208 7.612565 7.713083 6.089373 6.762421 4.778556 4.408001 3.163936 2.572643 3.093324 2.518805 1.778097 0.000000 8.554759 7.822123 8.422485 6.699721 2.639671 6.658601 7.586821 5.259960 4.256481 7.146288 2.806342 2.188007 1.106726 2.158854 9.254641 10.607033 3.973878 4.796247 4.856412 6.160819 6.203738 6.739876 7.347816 8.428722 5.417520 5.163716 4.791047 4.462845 3.103490 2.591033 3.103047 2.550746 0.000000 8.531716 7.682352 8.612149 7.275421 2.616446 6.643970 7.252333 5.275982 4.249341 7.428452 2.820022 2.187410 1.106823 2.157525 9.646137 10.868075 3.952406 4.788740 4.822180 6.149544 6.171453 6.717355 6.771156 8.107841 5.155023 5.496078 4.426703 4.784267 2.577291 3.168433 2.536240 3.103755 1.778323 0.000000 6.869988 9.189762 9.156152 7.600099 2.123443 7.824635 8.627186 6.688430 5.301625 8.069036 4.260038 2.832451 2.189036 1.110262 9.809994 11.053326 2.755892 2.846810 4.079086 4.199519 5.113625 5.142790 8.419094 9.253648 7.043362 6.793732 5.512987 5.179962 4.787452 4.434106 3.182673 2.607387 2.513531 3.091611 0.000000 6.860492 9.048647 9.304491 8.094806 2.122744 7.788749 8.305344 6.682610 5.272902 8.297528 4.254444 2.811166 2.188926 1.110572 10.155299 11.275588 2.751490 2.847010 4.069671 4.195992 5.102953 5.134417 7.890141 8.930054 6.825733 7.038156 5.167643 5.436986 4.450384 4.790519 2.593685 3.132206 3.093221 2.528106 1.804644 0.000000 15.810365 4.948081 2.120589 2.671063 10.865176 4.130850 4.765168 5.140367 5.289653 2.700645 6.667595 7.251266 8.711140 9.495636 1.105020 2.202317 11.868944 11.806838 13.157559 13.045152 14.274970 14.205933 5.750040 4.380948 6.119658 5.242465 5.477925 4.542988 7.448691 6.789947 7.356399 6.731779 8.837968 9.322000 9.164317 9.607055 0.000000 16.952366 4.439289 2.117926 2.724263 11.688779 4.080132 4.785573 5.187724 5.813819 2.700106 7.154369 8.036629 9.423244 10.406773 1.104830 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5.810214 5.985347 7.122647 7.529553 4.578499 8.994472 9.669353 11.159045 11.966097 2.163349 1.105237 14.358048 14.261277 15.659484 15.481708 16.774131 16.674229 7.020528 5.262224 7.940128 7.276007 7.576410 6.937566 9.653369 9.155869 9.676349 9.222815 11.321677 11.694030 11.669986 12.004207 2.554975 2.547099 1.789995 1.790534 0.000000 4.963802 11.126004 10.991063 9.663534 2.792573 9.765194 10.366495 8.726941 7.258949 10.035516 6.319075 4.800791 4.120659 2.601402 11.627662 12.742504 2.195874 1.093394 3.456752 2.166095 3.931147 3.419138 10.051202 10.895910 9.011879 8.977561 7.209668 7.165181 6.686242 6.672270 4.702442 4.676411 4.640013 4.646227 2.353168 2.363084 10.915810 12.097121 12.419756 13.462533 13.339063 0.000000 4.982282 12.268069 12.995514 11.369086 2.563859 11.183451 11.891289 9.782002 8.716200 11.775659 7.260478 6.281327 4.776871 4.037417 13.839305 15.134117 2.168985 3.439614 1.093886 3.923260 2.182043 3.430182 11.425418 12.718286 9.718637 9.782422 8.949445 8.982049 7.173431 7.234927 6.612040 6.640805 4.701684 4.658669 4.513184 4.502847 13.339986 14.070599 15.011996 15.655661 15.841036 4.352584 0.000000 2.926547 13.607126 13.383184 12.068823 4.668250 12.241555 12.806945 11.219869 9.747227 12.471319 8.800941 7.290719 6.505749 4.978266 13.947714 15.019705 3.443637 2.180538 3.923437 1.093910 3.446560 2.174183 12.467425 13.295215 11.490117 11.459070 9.661232 9.623487 9.122056 9.116061 7.155597 7.140603 6.919643 6.915185 4.730406 4.729546 13.173687 14.436494 14.650829 15.789358 15.559412 2.493093 5.017169 0.000000 2.930028 14.582168 15.096017 13.497191 4.558955 13.425522 14.094385 12.085018 10.900617 13.934153 9.525306 8.363873 6.965055 5.879408 15.860812 17.117142 3.445107 3.931630 2.176979 3.446074 1.093749 2.180359 13.624377 14.849131 12.079589 12.127016 11.043858 11.066318 9.511841 9.562486 8.554451 8.578601 6.987733 6.949984 6.118652 6.106222 15.263814 16.149290 16.924766 17.719003 17.771940 5.024824 2.524438 4.346099 0.000000 C17H23ClO4 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 0 0 0 0 0 0 0 0 0 0 0 0 303.6324999999998 AuxInfo=1/0/N:16,15,11,12,9,13,20,21,18,19,8,14,7,22,17,10,6,1,4,3,5,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:45ClOOO1OCCCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s6;s6;s8;s3s4s6;s9;s11;s12;s5s13;s3;s15;s5;s17;s17;s18;s19;s1s20s21;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7609695 0.0438828 0.0424100 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= 16653 NPrTT= 83151 LenC2= 11491 LenP2D= 35313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.53D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 245 246 246 246 246 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1420.76395713383 -1420.75911950535 0.004837628477 -1421.01409877723 -0.254979271878 -1420.13772831345 0.876370463773 -1421.10596566822 -0.968237354763 -1421.18546412656 -0.079498458346 -1421.19002054470 -0.004556418139 -1421.19025494573 -0.000234401024 -1421.19030283485 -0.000047889125 -1421.19025549921 0.000047335644 -1421.19025315702 0.000002342193 -1421.19025605734 -0.000002900329 -1421.19025601944 0.000000037910 -1421.19025607975 -0.000000060313 -1421.19025608439 -0.000000004638 -1421.19025608452 -0.000000000131 -1421.19025608458 -0.000000000061 -1421.19025608 17 1.415204725047e+03 -6.711196657781e+03 2.186781522094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368110. IVT= 248160 IEndB= 248160 NGot= 4160749568 MDV= 3450779759 LenX= 3450779759 LenY= 3450704242 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133350. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 3.66D+02 1.09D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.60D+02 3.00D+00. 135 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 6.37D-01 1.46D-01. 135 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 5.12D-04 4.13D-03. 79 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 8.20D-08 3.33D-05. 8 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 7.31D-12 2.25D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.90D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 630 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.741 -4.953 184.754 6.717 10.510 145.672 422.678 -25.838 336.594 20.403 30.640 268.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2492.100S Sun Jun 4 12:55:51 2017 -100.69734 -18.81550 -18.79545 -18.78567 -18.77128 -10.03882 -9.98065 -9.97252 -9.96566 -9.96118 -9.95943 -9.95832 -9.92278 -9.92158 -9.91870 -9.91469 -9.90688 -9.90370 -9.90312 -9.90301 -9.90076 -9.89948 -9.17636 -7.00210 -6.98832 -6.98815 -1.01973 -0.97208 -0.97164 -0.94020 -0.80558 -0.75885 -0.74400 -0.72412 -0.71410 -0.69343 -0.68266 -0.65591 -0.63055 -0.60478 -0.60010 -0.57197 -0.55809 -0.54132 -0.53220 -0.52713 -0.50388 -0.48787 -0.47235 -0.44718 -0.44465 -0.43960 -0.43685 -0.42910 -0.42039 -0.40883 -0.40584 -0.39604 -0.39148 -0.38588 -0.38283 -0.37139 -0.37045 -0.36072 -0.35769 -0.35097 -0.34683 -0.34267 -0.33430 -0.33111 -0.32598 -0.32408 -0.31220 -0.30828 -0.29944 -0.29581 -0.29498 -0.28741 -0.28466 -0.27571 -0.26594 -0.26426 -0.25910 -0.24217 -0.23930 -0.22053 -0.19505 -0.07409 -0.05031 -0.03412 -0.01059 0.02266 0.04231 0.04469 0.06301 0.07233 0.07964 0.08207 0.09329 0.09339 0.09398 0.10090 0.10627 0.11476 0.12373 0.12691 0.13440 0.13749 0.14188 0.14538 0.15046 0.15352 0.15568 0.15718 0.16476 0.16596 0.16832 0.17777 0.18046 0.18122 0.18207 0.18618 0.19812 0.20227 0.20626 0.20857 0.21477 0.22368 0.22749 0.23199 0.24043 0.24768 0.25610 0.25809 0.26108 0.26174 0.26592 0.27861 0.28395 0.28837 0.29349 0.29576 0.29687 0.30093 0.31020 0.31357 0.32297 0.32767 0.33329 0.33670 0.33946 0.35032 0.35803 0.36442 0.36806 0.37591 0.38381 0.39033 0.39443 0.39912 0.40056 0.40417 0.41231 0.41681 0.42205 0.42722 0.43719 0.44046 0.44339 0.45211 0.45554 0.47144 0.48178 0.48590 0.49528 0.49617 0.50967 0.51599 0.52029 0.52984 0.54681 0.57937 0.58946 0.60633 0.60839 0.62160 0.62811 0.66319 0.67615 0.68882 0.69113 0.72270 0.73521 0.76616 0.77729 0.78717 0.81730 0.82412 0.82919 0.83345 0.84645 0.85282 0.86120 0.88271 0.88751 0.89759 0.91003 0.92521 0.94052 0.94328 0.95471 0.95800 0.97121 0.97580 0.98954 0.99102 1.01304 1.02298 1.03855 1.04299 1.05120 1.05903 1.07318 1.08034 1.08752 1.09426 1.12584 1.14002 1.15328 1.16073 1.16249 1.16613 1.17833 1.19063 1.20713 1.26217 1.26543 1.26746 1.30915 1.31408 1.33768 1.42341 1.46018 1.52218 1.65698 1.67598 1.75990 1.79570 5.88027 5.91102 5.91510 8.80737 22.25811 22.36834 22.48290 22.49417 22.50139 22.53150 22.55166 22.56005 22.59378 22.61174 22.61217 22.62514 22.66155 22.67579 22.67824 22.68303 22.76220 41.49860 41.51312 41.55552 41.56058 217.70848 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 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.070398 -0.277520 -0.266934 -0.232706 -0.264171 0.251697 -0.417680 -0.471022 -0.404387 0.214642 -0.374886 -0.378592 -0.407110 -0.319241 -0.222056 -0.673155 0.368706 -0.330294 -0.363750 -0.206456 -0.186673 -0.116375 0.216520 0.242970 0.215230 0.237512 0.197356 0.231938 0.199052 0.205908 0.192167 0.198333 0.219393 0.216767 0.209221 0.207427 0.229160 0.233632 0.227349 0.236954 0.214581 0.253842 0.256437 0.251303 0.255309 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O O C C C C C C C C C C C C C C C C C -0.070398 -0.277520 -0.266934 -0.232706 -0.264171 0.251697 0.041810 -0.018280 0.024906 0.214642 0.030074 0.011908 0.029049 0.097407 0.240735 0.005730 0.368706 -0.076452 -0.107313 0.044847 0.068636 -0.116375 0.00000 1.37597026e+00 7.90603556e-01 8.40204752e-01 2.94741310e+02 -4.95342893e+00 1.84753970e+02 6.71722966e+00 1.05102481e+01 1.45672412e+02 -5.6140 -0.0017 -0.0015 -0.0003 2.0324 4.5964 12.8272 14.8928 20.3783 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1271 14.1721 19.5040 29.4953 33.3832 59.8777 66.8284 74.2626 79.7374 102.7747 114.3916 117.3527 130.7203 136.0123 149.6989 156.3715 177.7761 227.0917 243.9538 264.0226 285.5699 292.2852 316.7334 321.5059 334.2859 358.2364 391.4348 414.8741 415.6110 480.1922 488.7141 498.3449 499.7672 556.1265 622.4831 639.0073 684.3323 696.7439 725.2114 739.7810 755.2132 788.5567 793.2237 795.1837 799.6484 805.1183 823.4647 826.7084 866.8834 886.1053 923.2802 927.6120 952.0255 966.7103 978.7452 989.9416 1008.7521 1019.1742 1028.3304 1055.9721 1061.1338 1069.1549 1070.8572 1079.8092 1103.5229 1108.8378 1113.6842 1130.8146 1135.2341 1138.1915 1152.4431 1173.8761 1212.8282 1222.4159 1225.0547 1249.9863 1255.2859 1273.9161 1281.5468 1289.4739 1289.8068 1295.9141 1300.5693 1325.9544 1345.8055 1355.0586 1359.8276 1366.9030 1366.9580 1385.8899 1403.6125 1405.3237 1455.4568 1463.3399 1463.6914 1465.5932 1468.2993 1469.6045 1473.5102 1475.6188 1484.1019 1486.1520 1490.9873 1583.7680 1604.7372 1620.2938 2945.0446 2955.7063 2961.5069 2969.3077 2994.2734 2995.5729 2997.4122 3001.7895 3002.8855 3012.5300 3016.9544 3038.6674 3063.0447 3067.3399 3069.2292 3071.7719 3093.8753 3109.7085 3156.0767 3158.7695 3174.8510 3179.4724 3185.2362 5.7215 3.7603 5.5760 4.4951 5.0187 3.2447 5.0759 1.7860 4.6126 3.9040 4.8915 3.1643 1.9218 3.2965 3.1584 2.4907 5.4237 3.6734 1.5022 4.1080 4.9008 3.8776 7.0897 2.8838 4.7234 3.7186 3.8384 6.5821 3.0127 4.9712 3.9284 3.9721 2.9266 3.3724 7.0240 7.5243 8.3474 3.4155 1.1091 1.8984 1.8022 3.3624 5.8021 1.4583 1.2271 1.3852 1.6170 2.3838 3.1342 1.4718 1.4950 1.3547 1.3404 6.4592 1.3596 3.9788 4.5610 2.1914 3.3695 1.7631 1.5964 2.6905 2.5894 2.2700 3.2560 1.3188 2.2585 1.9876 1.4550 1.5289 1.3605 1.1743 1.4750 4.0408 1.2746 1.1354 1.3816 1.3997 1.1051 1.3485 1.2704 1.2275 1.3746 1.4590 1.8215 1.6613 1.6547 2.1393 2.9127 1.6436 1.2742 3.8596 1.1290 1.0795 1.0400 1.0944 1.2449 1.3549 1.0761 1.2767 1.1647 1.0656 1.1359 7.4372 6.5962 11.1474 1.0550 1.0586 1.0594 1.0622 1.0747 1.0800 1.0360 1.0625 1.1050 1.0582 1.0987 1.1029 1.1050 1.0658 1.0914 1.1065 1.0986 1.1027 1.0879 1.0884 1.0966 1.0977 1.1171 0.0005 0.0004 0.0012 0.0023 0.0033 0.0069 0.0134 0.0058 0.0173 0.0243 0.0377 0.0257 0.0193 0.0359 0.0417 0.0359 0.1010 0.1116 0.0527 0.1687 0.2355 0.1952 0.4191 0.1756 0.3110 0.2812 0.3465 0.6675 0.3066 0.6754 0.5528 0.5812 0.4307 0.6145 1.6036 1.8102 2.3032 0.9769 0.3437 0.6121 0.6056 1.2319 2.1509 0.5433 0.4623 0.5290 0.6460 0.9599 1.3877 0.6809 0.7509 0.6868 0.7158 3.5565 0.7673 2.2973 2.7345 1.3411 2.0993 1.1583 1.0591 1.8120 1.7495 1.5594 2.3361 0.9554 1.6504 1.4975 1.1048 1.1670 1.0646 0.9534 1.2784 3.5576 1.1270 1.0453 1.2826 1.3383 1.0693 1.3210 1.2452 1.2146 1.3699 1.5114 1.9437 1.7973 1.8027 2.3550 3.2066 1.8600 1.4791 4.4910 1.4091 1.3620 1.3128 1.3850 1.5814 1.7240 1.3766 1.6378 1.5114 1.3867 1.4878 10.9911 10.0081 17.2430 5.3912 5.4491 5.4745 5.5178 5.6770 5.7097 5.4839 5.6407 5.8706 5.6581 5.8923 5.9999 6.1084 5.9082 6.0578 6.1515 6.1956 6.2827 6.3847 6.3982 6.5122 6.5380 6.6777 0.2467 0.3319 0.5606 1.1668 0.1544 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