Gaussian 09 GINC-KIMIK2025 CBGUSER 000234691 EM64L-G09RevD.01 18-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 259.6229999999999 0 1 AuxInfo=1/0/N:14,11,12,8,9,15,16,17,18,5,6,7,13,19,10,4,1,2,3/E:(6,7)(8,9)(11,12)(18,19)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:42ClOOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s4;s5;s2s3;s8;s9;s10;s12;s13;s13;s15;s16;s1s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20106.inp" -scrdir="/scratch/" chk=000234691.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 000234691 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 35 16 16 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 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 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 (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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 6 10 7 10 5 6 7 8 9 20 21 22 23 24 25 11 26 27 12 28 29 13 30 31 32 33 14 34 35 15 16 36 37 38 17 39 18 40 19 41 19 42 1.7281 1.4432 1.4354 1.4438 1.4373 1.5438 1.5508 1.5502 1.5451 1.5337 1.1077 1.109 1.102 1.106 1.1047 1.1025 1.5248 1.1143 1.1068 1.5359 1.1063 1.1081 1.5087 1.1085 1.0969 1.0956 1.0968 1.5268 1.1075 1.1077 1.4026 1.4024 1.0961 1.096 1.096 1.3973 1.09 1.3973 1.0941 1.3969 1.0892 1.3963 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 5 6 6 7 4 4 4 9 9 20 2 2 2 4 4 22 3 3 3 4 4 24 4 4 4 11 11 26 5 5 5 12 12 28 2 2 2 3 3 13 8 8 8 31 31 32 9 9 9 14 14 34 10 10 15 12 12 12 36 36 37 13 13 17 13 13 18 15 15 19 16 16 19 1 1 17 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 10 6 7 8 7 8 8 9 20 21 20 21 21 4 22 23 22 23 23 4 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 3 13 30 13 30 30 31 32 33 32 33 33 14 34 35 34 35 35 15 16 16 36 37 38 37 38 38 17 39 39 18 40 40 19 41 41 19 42 42 17 18 18 113.9529 113.8 108.4724 109.707 113.1518 106.8501 109.7189 108.7496 113.8672 109.7183 108.852 109.3462 109.2218 105.4959 110.8305 108.8922 101.7345 112.5672 112.3611 109.8906 110.908 101.7549 108.8959 112.8001 112.3058 109.6304 114.553 107.3674 109.5914 109.5377 109.5452 105.871 111.2645 110.4224 109.983 109.589 109.6577 105.7764 109.0947 105.8095 110.044 107.024 109.4774 115.1869 111.6931 112.0344 110.6829 107.8416 106.9681 107.3783 111.6029 109.9853 109.9105 109.6848 109.662 105.8319 119.2279 120.3325 120.4376 111.6636 111.7065 111.175 107.3586 107.3425 107.3551 119.9845 120.3295 119.6838 120.0801 119.2705 120.6486 118.6224 120.7007 120.6767 118.5489 120.699 120.7518 118.791 118.886 122.3229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 D114 10 10 10 6 6 6 10 10 10 7 7 7 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 20 20 20 21 21 21 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 3 3 30 30 9 9 9 34 34 34 35 35 35 10 10 16 16 10 10 15 15 13 13 39 39 13 13 40 40 15 15 41 41 16 16 42 42 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 10 10 10 7 7 7 10 10 10 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 22 23 3 13 30 4 24 25 2 13 30 9 20 21 9 20 21 9 20 21 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 31 32 33 31 32 33 31 32 33 14 34 35 14 34 35 14 34 35 15 16 15 16 15 16 36 37 38 36 37 38 36 37 38 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 1 18 1 18 1 17 1 17 57.9539 -66.3923 177.6085 -58.4591 -173.2949 61.6666 -57.9624 -178.1753 66.108 58.3986 172.4472 -62.0754 178.9931 56.0778 -58.9006 62.6155 -60.2999 -175.2782 -59.0191 178.0656 63.0872 -170.7755 -48.5481 76.1573 -52.5687 69.6586 -165.636 65.1629 -172.6097 -47.9043 170.043 -76.5563 47.9402 52.6467 166.0473 -69.4562 -65.7198 47.6809 172.1774 -55.3997 -177.2779 68.1739 65.8876 -55.9906 -170.5388 -177.5707 60.5511 -53.9971 178.5914 -59.4842 56.8815 -58.2901 63.6343 -180.0 56.6893 178.6136 -65.0206 -58.4869 62.626 -177.5587 62.1994 -176.6877 -56.8724 177.9148 -60.9724 58.843 179.8612 57.888 -58.2465 57.4544 -64.5188 179.3467 -58.2399 179.7869 63.6525 -86.8048 92.6828 156.9464 -23.566 34.985 -145.5274 60.0012 -60.2405 179.8579 -177.8525 61.9057 -57.9959 -62.0344 177.7238 57.8222 179.9996 0.5477 0.5126 -178.9392 179.7874 0.1084 -0.7313 179.5897 -0.0361 -179.8715 179.4193 -0.4161 0.4637 -179.7478 -179.8618 -0.0733 179.8155 -0.2295 -0.3491 179.606 179.9704 0.0154 0.182 -179.773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 252 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 42 42 42 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= 13530 NPrTT= 66897 LenC2= 11524 LenP2D= 36421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00254 0.00287 0.00306 0.00366 0.00407 0.00471 0.00688 0.01143 0.01557 0.01970 0.02091 0.02105 0.02118 0.02125 0.02133 0.02135 0.02166 0.02209 0.03204 0.03378 0.03486 0.03533 0.03656 0.04237 0.04567 0.04692 0.04789 0.04792 0.04814 0.05176 0.05374 0.05437 0.05493 0.05552 0.05567 0.05639 0.06124 0.06768 0.08152 0.08268 0.08391 0.08909 0.08915 0.09006 0.10334 0.11576 0.11762 0.12087 0.12151 0.12244 0.12583 0.12777 0.13082 0.14715 0.15519 0.15823 0.15931 0.15950 0.15993 0.16000 0.16004 0.16020 0.16028 0.16040 0.16106 0.17248 0.19540 0.21324 0.21852 0.21973 0.22024 0.22585 0.23068 0.23472 0.23806 0.25018 0.26263 0.27377 0.28256 0.28822 0.28992 0.29172 0.29310 0.29819 0.29921 0.30191 0.32232 0.32617 0.32748 0.32833 0.32847 0.32857 0.32880 0.32955 0.33050 0.33110 0.33190 0.33304 0.33434 0.33991 0.34053 0.34123 0.34132 0.34180 0.34229 0.34256 0.34836 0.34895 0.34929 0.35408 0.36937 0.38017 0.39895 0.41870 0.42008 0.45248 0.45677 0.46147 0.47471 RFO step: Lambda=-6.23742055D-08. 1 2 0.00082551 0.00000032 0.00000023 0.00000015 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 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 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 D108 D109 D110 D111 D112 D113 D114 3.45336 2.79342 2.76597 2.79680 2.75840 2.94339 2.94039 2.94019 2.94525 2.92294 2.10112 2.09732 2.10634 2.08134 2.08147 2.10617 2.91722 2.08867 2.09470 2.92253 2.09583 2.09418 2.86118 2.11908 2.08869 2.08955 2.08854 2.91712 2.09631 2.09635 2.67475 2.67369 2.09075 2.09076 2.08880 2.66902 2.06693 2.66992 2.06603 2.66080 2.06668 2.66012 2.06679 1.91437 1.92277 1.87663 1.91336 1.97828 1.85164 1.93622 1.90337 2.02872 1.89630 1.89719 1.89298 1.89450 1.84565 1.95336 1.90391 1.83554 1.91434 1.95527 1.89906 1.94900 1.82472 1.90416 1.95554 1.92076 1.90688 2.02202 1.87998 1.89140 1.90782 1.90252 1.85275 1.95849 1.92559 1.92075 1.89818 1.90008 1.85775 1.94792 1.90086 1.87455 1.90568 1.87906 1.95625 1.95401 1.95844 1.92091 1.88496 1.86674 1.87470 1.97076 1.90613 1.90444 1.91223 1.91222 1.85442 2.09169 2.10224 2.08879 1.93792 1.93787 1.94545 1.87811 1.88089 1.88079 2.10308 2.08389 2.09602 2.10242 2.08167 2.09895 2.07096 2.10942 2.10280 2.07160 2.10884 2.10274 2.07655 2.07713 2.12950 1.03091 -1.09075 -3.12526 -1.05938 3.11856 0.99635 -1.02433 3.14078 1.10273 1.05917 -3.12159 -0.99385 -3.12156 1.02168 -0.97889 1.15608 -0.98387 -2.98444 -0.97505 -3.11499 1.16763 -3.01058 -0.89494 1.21583 -0.96439 1.15125 -3.02116 1.10044 -3.06711 -0.95634 2.97798 -1.26482 0.86051 0.95652 2.99690 -1.16095 -1.12994 0.91044 3.03577 -0.97739 -3.11925 1.16648 1.13590 -1.00597 -3.00342 -3.11407 1.02725 -0.97020 -3.12760 -1.00795 1.03692 -0.98591 1.13374 -3.10458 1.01151 3.13116 -1.10716 -1.06418 1.05874 -3.13788 1.06293 -3.09733 -1.01076 3.08100 -1.07927 1.00730 -3.13238 1.01870 -1.00150 1.01552 -1.11658 -3.13678 -1.00190 -3.13401 1.12898 -0.60876 2.56554 -2.73978 0.43452 1.46295 -1.64594 1.04637 -1.04237 -3.13951 -3.10813 1.08632 -1.01082 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0.00003 -0.00027 -0.00031 0.00004 -0.00001 0.00007 0.00001 -0.00001 -0.00007 -0.00005 0.00003 0.00000 0.00007 -0.00012 -0.00009 -0.00006 -0.00003 0.00011 0.00008 0.00003 0.00000 0.00015 0.00007 -0.00022 -0.00009 0.00012 0.00015 -0.00020 -0.00007 -0.00008 0.00000 -0.00003 -0.00002 -0.00004 0.00001 -0.00002 0.00004 0.00000 0.00005 0.00002 -0.00003 0.00000 0.00004 0.00017 -0.00003 0.00004 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00004 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00002 0.00016 -0.00007 0.00009 0.00010 0.00000 -0.00001 -0.00010 -0.00007 0.00000 -0.00002 -0.00001 0.00008 -0.00007 0.00003 -0.00005 0.00005 -0.00009 0.00003 -0.00009 0.00015 -0.00003 -0.00004 0.00013 -0.00012 0.00000 0.00007 0.00004 -0.00006 -0.00004 0.00002 0.00003 0.00001 0.00004 0.00002 -0.00002 -0.00003 0.00002 -0.00002 0.00022 0.00009 0.00008 -0.00011 -0.00009 -0.00018 0.00010 -0.00001 0.00000 -0.00006 -0.00003 -0.00001 0.00002 -0.00003 0.00005 -0.00002 0.00001 -0.00004 0.00001 -0.00004 0.00004 0.00001 0.00004 0.00002 -0.00001 -0.00003 -0.00002 -0.00005 -0.00004 0.00009 -0.00001 -0.00006 0.00007 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00001 -0.00025 -0.00029 -0.00044 0.00047 0.00041 0.00053 -0.00003 0.00015 0.00003 -0.00036 -0.00019 -0.00053 0.00020 0.00011 0.00010 0.00011 0.00002 0.00001 0.00013 0.00004 0.00003 -0.00031 -0.00025 -0.00010 -0.00015 -0.00010 0.00005 -0.00030 -0.00025 -0.00009 0.00056 0.00041 0.00041 0.00041 0.00026 0.00027 0.00058 0.00043 0.00043 -0.00018 -0.00019 -0.00015 -0.00014 -0.00015 -0.00011 -0.00026 -0.00027 -0.00023 0.00038 0.00038 0.00035 0.00042 0.00042 0.00039 0.00045 0.00045 0.00042 0.00066 0.00065 0.00064 0.00063 0.00062 0.00060 0.00067 0.00066 0.00064 0.00015 0.00018 0.00021 0.00012 0.00016 0.00019 0.00016 0.00019 0.00022 0.00052 0.00035 0.00027 0.00010 0.00056 0.00039 -0.00023 -0.00025 -0.00026 -0.00028 -0.00029 -0.00030 -0.00032 -0.00034 -0.00034 -0.00010 -0.00006 0.00007 0.00011 0.00018 0.00006 0.00002 -0.00011 -0.00007 0.00009 -0.00011 0.00005 -0.00009 -0.00009 0.00004 0.00004 -0.00001 0.00000 -0.00018 -0.00017 0.00009 0.00008 0.00009 0.00008 0.00027 0.00011 -0.00008 -0.00005 0.00000 0.00015 -0.00020 -0.00004 -0.00009 0.00000 -0.00003 0.00000 -0.00006 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00003 -0.00004 0.00001 0.00003 0.00021 -0.00005 0.00006 0.00004 0.00001 -0.00003 0.00002 0.00001 0.00008 -0.00003 0.00005 0.00003 0.00004 0.00000 -0.00002 0.00003 0.00001 0.00004 0.00002 -0.00002 0.00002 0.00022 0.00000 0.00004 0.00003 -0.00002 0.00008 -0.00011 0.00000 -0.00003 -0.00004 -0.00004 0.00008 -0.00003 0.00006 0.00002 0.00006 -0.00017 0.00004 -0.00013 0.00018 0.00002 -0.00004 0.00006 -0.00011 0.00000 0.00008 -0.00005 -0.00002 -0.00001 0.00000 0.00009 -0.00001 0.00005 0.00004 -0.00005 -0.00003 0.00003 -0.00004 0.00029 -0.00005 0.00004 -0.00011 -0.00004 -0.00012 0.00008 -0.00003 0.00004 -0.00008 -0.00002 0.00000 0.00001 -0.00005 0.00007 -0.00001 0.00001 -0.00004 -0.00009 0.00001 0.00007 0.00001 0.00005 0.00002 -0.00001 -0.00005 -0.00003 -0.00007 -0.00004 0.00012 -0.00003 -0.00009 0.00012 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00004 0.00004 -0.00050 -0.00061 -0.00075 0.00064 0.00064 0.00078 0.00009 0.00024 0.00014 -0.00048 -0.00044 -0.00067 -0.00007 -0.00013 -0.00016 -0.00020 -0.00026 -0.00029 -0.00020 -0.00026 -0.00029 -0.00002 0.00010 0.00027 0.00007 0.00019 0.00036 0.00005 0.00017 0.00034 0.00033 0.00022 0.00024 0.00023 0.00012 0.00014 0.00032 0.00021 0.00023 -0.00091 -0.00086 -0.00084 -0.00096 -0.00091 -0.00088 -0.00093 -0.00088 -0.00086 0.00079 0.00082 0.00076 0.00079 0.00081 0.00075 0.00089 0.00091 0.00085 0.00063 0.00057 0.00058 0.00057 0.00051 0.00052 0.00061 0.00055 0.00056 0.00029 0.00032 0.00036 0.00022 0.00026 0.00030 0.00027 0.00031 0.00035 0.00055 0.00069 0.00030 0.00044 0.00050 0.00063 -0.00032 -0.00035 -0.00036 -0.00038 -0.00041 -0.00041 -0.00043 -0.00046 -0.00046 0.00015 0.00027 0.00002 0.00014 -0.00008 -0.00026 0.00005 -0.00012 0.00000 0.00011 -0.00012 -0.00002 -0.00014 -0.00006 0.00003 0.00011 -0.00013 -0.00009 -0.00023 -0.00020 0.00020 0.00016 0.00012 0.00008 3.45362 2.79353 2.76589 2.79675 2.75840 2.94354 2.94019 2.94015 2.94516 2.92294 2.10110 2.09731 2.10628 2.08135 2.08146 2.10620 2.91722 2.08871 2.09473 2.92249 2.09584 2.09421 2.86139 2.11903 2.08875 2.08959 2.08855 2.91709 2.09633 2.09636 2.67483 2.67367 2.09079 2.09079 2.08883 2.66903 2.06691 2.66995 2.06604 2.66084 2.06670 2.66010 2.06681 1.91459 1.92278 1.87667 1.91339 1.97826 1.85172 1.93611 1.90336 2.02869 1.89627 1.89715 1.89306 1.89447 1.84571 1.95338 1.90397 1.83537 1.91438 1.95514 1.89924 1.94902 1.82468 1.90422 1.95543 1.92075 1.90696 2.02197 1.87996 1.89138 1.90782 1.90261 1.85274 1.95855 1.92563 1.92070 1.89816 1.90011 1.85770 1.94821 1.90081 1.87459 1.90556 1.87902 1.95614 1.95409 1.95841 1.92094 1.88489 1.86672 1.87471 1.97078 1.90609 1.90451 1.91222 1.91223 1.85437 2.09161 2.10225 2.08886 1.93794 1.93792 1.94547 1.87810 1.88084 1.88075 2.10300 2.08384 2.09614 2.10240 2.08157 2.09907 2.07097 2.10942 2.10278 2.07158 2.10888 2.10272 2.07656 2.07709 2.12954 1.03041 -1.09135 -3.12601 -1.05874 3.11920 0.99713 -1.02424 3.14103 1.10287 1.05869 -3.12202 -0.99451 -3.12164 1.02154 -0.97905 1.15587 -0.98413 -2.98473 -0.97525 -3.11525 1.16734 -3.01060 -0.89485 1.21610 -0.96432 1.15144 -3.02080 1.10049 -3.06694 -0.95600 2.97831 -1.26460 0.86076 0.95674 2.99702 -1.16081 -1.12963 0.91065 3.03600 -0.97831 -3.12011 1.16564 1.13494 -1.00687 -3.00430 -3.11500 1.02637 -0.97106 -3.12681 -1.00713 1.03768 -0.98513 1.13455 -3.10382 1.01239 3.13207 -1.10631 -1.06355 1.05932 -3.13730 1.06350 -3.09682 -1.01024 3.08161 -1.07871 1.00786 -3.13209 1.01902 -1.00114 1.01575 -1.11633 -3.13648 -1.00163 -3.13370 1.12933 -0.60820 2.56623 -2.73947 0.43496 1.46344 -1.64531 1.04605 -1.04272 -3.13987 -3.10851 1.08591 -1.01124 -1.08056 3.11385 1.01670 -3.10499 0.05811 0.00402 -3.11607 3.10593 -0.05361 -0.00287 3.12078 -0.00010 -3.13772 3.11984 -0.01779 -0.00214 3.13611 -3.12561 0.01264 3.13952 -0.00513 -0.00602 3.13252 -3.13841 0.00624 0.00651 -3.13203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.004599 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.347257e-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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 6 10 7 10 5 6 7 8 9 20 21 22 23 24 25 11 26 27 12 28 29 13 30 31 32 33 14 34 35 15 16 36 37 38 17 39 18 40 19 41 19 42 1.8274 1.4782 1.4637 1.48 1.4597 1.5576 1.556 1.5559 1.5586 1.5468 1.1119 1.1099 1.1146 1.1014 1.1015 1.1145 1.5437 1.1053 1.1085 1.5465 1.1091 1.1082 1.5141 1.1214 1.1053 1.1057 1.1052 1.5437 1.1093 1.1093 1.4154 1.4149 1.1064 1.1064 1.1053 1.4124 1.0938 1.4129 1.0933 1.408 1.0936 1.4077 1.0937 -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 = -0.0001|-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 = 0.0001|-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 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 6 7 5 5 5 6 6 7 4 4 4 9 9 20 2 2 2 4 4 22 3 3 3 4 4 24 4 4 4 11 11 26 5 5 5 12 12 28 2 2 2 3 3 13 8 8 8 31 31 32 9 9 9 14 14 34 10 10 15 12 12 12 36 36 37 13 13 17 13 13 18 15 15 19 16 16 19 1 1 17 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 10 6 7 8 7 8 8 9 20 21 20 21 21 4 22 23 22 23 23 4 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 3 13 30 13 30 30 31 32 33 32 33 33 14 34 35 34 35 35 15 16 16 36 37 38 37 38 38 17 39 39 18 40 40 19 41 41 19 42 42 17 18 18 109.6854 110.1669 107.5228 109.6276 113.3473 106.0912 110.9372 109.0548 116.2369 108.6501 108.701 108.4597 108.5467 105.748 111.9191 109.0862 105.1688 109.6833 112.0287 108.8082 111.6692 104.5489 109.1005 112.0443 110.0513 109.256 115.853 107.7149 108.369 109.31 109.0061 106.1545 112.2134 110.3282 110.0509 108.7579 108.8665 106.441 111.6076 108.9115 107.4039 109.1872 107.6622 112.0851 111.9565 112.2104 110.06 108.0004 106.9564 107.4126 112.9164 109.2134 109.1163 109.5624 109.562 106.2502 119.8453 120.4495 119.6789 111.0348 111.0318 111.4661 107.6077 107.7668 107.7611 120.4973 119.398 120.0933 120.4601 119.2708 120.2612 118.6575 120.8607 120.4814 118.6937 120.8277 120.4783 118.9773 119.011 122.0114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 10 10 10 6 6 6 10 10 10 7 7 7 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 20 20 20 21 21 21 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 3 3 30 30 9 9 9 34 34 34 35 35 35 10 10 16 16 10 10 15 15 13 13 39 39 13 13 40 40 15 15 41 41 16 16 42 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 10 10 10 7 7 7 10 10 10 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 22 23 3 13 30 4 24 25 2 13 30 9 20 21 9 20 21 9 20 21 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 31 32 33 31 32 33 31 32 33 14 34 35 14 34 35 14 34 35 15 16 15 16 15 16 36 37 38 36 37 38 36 37 38 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 1 18 1 18 1 17 1 59.0665 -62.4951 -179.0643 -60.6981 178.6804 57.0865 -58.6898 179.9537 63.1819 60.6859 -178.8538 -56.9432 -178.8524 58.5377 -56.0863 66.2382 -56.3716 -170.9957 -55.866 -178.4759 66.9001 -172.4937 -51.2764 69.6618 -55.2552 65.9621 -173.0997 63.0504 -175.7323 -54.7941 170.6258 -72.4689 49.3038 54.8043 171.7096 -66.5177 -64.741 52.1643 173.937 -56.0004 -178.7201 66.8344 65.0821 -57.6376 -172.0831 -178.4232 58.8572 -55.5883 -179.1982 -57.7513 59.4112 -56.4886 64.9583 -177.8792 57.955 179.402 -63.4355 -60.9731 60.6614 -179.7872 60.9016 -177.4639 -57.9126 176.5282 -61.8374 57.714 -179.4721 58.3671 -57.3815 58.1852 -63.9756 -179.7242 -57.4047 -179.5655 64.6859 -34.8791 146.9948 -156.9776 24.8963 83.8207 -94.3054 59.9525 -59.7232 -179.8807 -178.0827 62.2415 -57.916 -61.8873 178.4369 58.2794 -177.9116 3.3138 0.2291 -178.5456 177.9615 -3.0567 -0.1677 178.8141 -0.0056 -179.7844 178.7605 -1.0184 -0.1148 179.6894 -179.0865 0.7177 179.8887 -0.2884 -0.3315 179.4914 -179.8289 0.3482 0.3662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.6229999999999 AuxInfo=1/0/N:14,11,12,8,9,15,16,17,18,5,6,7,13,19,10,4,1,2,3/E:(6,7)(8,9)(11,12)(18,19)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:42ClOOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s4;s5;s2s3;s8;s9;s10;s12;s13;s13;s15;s16;s1s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.543153 0.000000 6.578347 2.340099 0.000000 8.515739 2.465659 2.466817 0.000000 10.034145 3.792249 3.805319 1.543806 0.000000 7.977679 1.443214 2.813873 1.550761 2.511037 0.000000 8.008709 2.811536 1.443812 1.550198 2.529916 2.490312 0.000000 8.334932 2.995119 2.983510 1.545130 2.578077 2.531644 2.516023 0.000000 10.871170 5.032417 4.451455 2.579088 1.533715 3.912647 3.071587 3.101197 0.000000 6.004304 1.435436 1.437277 2.906390 4.252416 2.413599 2.413545 3.583794 5.271365 0.000000 9.176009 3.760514 4.406749 2.582758 3.076193 3.114675 3.913222 1.524842 3.647132 4.729253 0.000000 12.351316 6.309799 5.895831 3.931358 2.533767 5.041556 4.475133 4.505670 1.535912 6.616258 4.728679 0.000000 4.495657 2.348757 2.368890 4.210840 5.658914 3.683245 3.696503 4.497832 6.607543 1.508699 5.572795 8.016723 0.000000 13.286183 7.559937 6.820836 5.111752 3.893748 6.387697 5.429359 5.450438 2.533179 7.738461 5.712034 1.526824 9.073329 0.000000 3.989426 3.146065 3.649326 5.330004 6.693768 4.498950 4.886374 5.736844 7.774591 2.511977 6.673366 9.111654 1.402611 10.250024 0.000000 3.989242 3.214139 2.694782 4.655995 6.177645 4.476907 4.095865 4.520803 6.901397 2.525823 5.624982 8.398249 1.402367 9.297888 2.434520 0.000000 2.695053 4.372084 4.761048 6.563428 7.986749 5.781973 6.100070 6.772535 9.014560 3.799668 7.661574 10.397958 2.424631 11.489541 1.397329 2.811409 0.000000 2.695836 4.423551 4.071978 6.027255 7.558138 5.766424 5.484051 5.775086 8.269902 3.809522 6.765773 9.776105 2.425539 10.644594 2.813300 1.397274 2.446847 0.000000 1.728148 4.866681 4.900482 6.831170 8.336524 6.292881 6.320862 6.763283 9.205604 4.276173 7.678547 10.668842 2.767515 11.641329 2.402940 2.401440 1.396943 1.396317 0.000000 10.287688 4.004143 4.043257 2.182700 1.107667 2.709540 2.768413 3.527388 2.169050 4.318679 4.084506 2.758387 5.810621 4.177854 6.702903 6.526184 8.059999 7.913467 8.564119 0.000000 10.498282 4.100601 4.615499 2.172509 1.109046 2.720141 3.487784 2.840511 2.168471 4.867322 2.749521 2.744153 6.214301 4.169205 7.176398 6.748467 8.449296 8.088592 8.825671 1.764460 0.000000 8.445810 2.080215 3.281411 2.220594 2.696732 1.102032 2.838705 3.508870 4.163563 2.718504 4.073350 5.085801 4.085269 6.502888 4.684737 5.099750 6.045541 6.375343 6.748250 2.428179 2.951084 0.000000 8.331419 1.988778 3.759519 2.221030 2.920343 1.105956 3.471015 2.716884 4.335319 3.286106 2.720817 5.335015 4.328749 6.716116 5.039338 5.038879 6.226395 6.228387 6.718090 3.264154 2.692530 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5.144350 5.738420 4.679865 6.902748 6.045597 7.007135 3.245938 3.936548 3.809742 4.363997 0.000000 8.563569 3.289813 2.124179 2.202742 2.702399 2.774414 1.114539 3.510113 3.399270 2.682786 4.807727 4.529831 4.061703 5.612842 5.192316 4.571888 6.464206 5.974397 6.767007 2.421231 3.695210 2.584313 3.814897 1.806971 0.000000 7.858085 2.652094 2.625833 2.167735 3.531991 2.754877 2.728241 1.105277 4.164243 3.128187 2.175583 5.643258 3.918292 6.589983 4.671663 4.528139 5.783238 5.666671 6.189659 4.339013 3.860189 3.791856 3.062006 3.002692 3.775303 0.000000 9.380854 3.992529 3.336034 2.178686 2.888678 3.509685 2.712386 1.108468 2.859604 4.267134 2.174014 4.335009 5.304310 5.032538 6.251422 5.739735 7.404209 6.974398 7.697390 3.864768 3.353012 4.352512 3.842684 2.450659 3.715119 1.769771 0.000000 11.026249 5.305988 4.245728 2.889726 2.194165 4.299631 2.841842 3.471391 1.109065 5.213681 4.361684 2.173687 6.580715 2.796691 7.702069 6.979720 8.982941 8.367918 9.250687 2.546068 3.098175 4.447059 4.875734 2.363151 2.993511 4.325862 2.991832 0.000000 11.399557 5.361661 4.841434 2.897429 2.189957 4.289241 3.594990 2.817671 1.108192 5.687845 3.140723 2.174456 7.011557 2.791909 7.964632 7.554418 9.249697 8.896541 9.641012 3.095663 2.531462 4.745092 4.497186 3.266385 4.101681 3.862053 2.316601 1.775903 0.000000 6.626434 2.093254 2.093175 3.219683 4.269264 2.596159 2.605593 4.287781 5.420880 1.121368 5.421952 6.584232 2.196952 7.827020 3.046697 3.129626 4.321550 4.381204 4.834428 4.014011 4.899899 2.363369 3.581204 3.590481 2.384196 4.028769 4.919386 5.247091 5.959918 0.000000 9.471426 3.438899 4.693962 2.928236 3.519589 2.897430 4.345013 2.209230 4.405060 4.648173 1.105288 5.454296 5.579356 6.585305 5.858645 6.579389 7.044423 7.657672 7.839888 4.389698 3.049193 3.876690 2.233384 4.829479 5.092938 2.548105 3.109197 5.125128 4.039394 5.277953 0.000000 10.783977 4.559411 5.128721 2.929984 2.853874 3.620924 4.331361 2.212744 3.177095 5.484862 1.105741 4.058789 6.636030 5.000810 7.193336 7.475225 8.439732 8.682468 9.091434 3.903488 2.350123 4.421166 3.220246 4.502423 5.041672 3.112136 2.555098 4.044784 2.578345 5.986870 1.788765 0.000000 9.925702 4.545250 5.055914 3.567892 4.151416 4.157012 4.721413 2.185173 4.461612 5.447104 1.105205 5.596508 6.266410 6.373661 6.747835 6.967637 7.813807 8.005012 8.366888 5.210339 3.904004 5.190610 3.810976 4.818388 5.670819 2.500333 2.495917 5.060198 3.711369 6.229975 1.776420 1.782008 0.000000 12.778506 6.504557 6.116446 4.259940 2.793955 5.154791 4.641738 5.164841 2.179798 6.667799 5.541847 1.109317 8.166348 2.181803 9.089643 8.821579 10.467229 10.234135 10.957311 2.531968 3.108723 4.909752 5.457057 4.599192 4.344416 6.158967 5.022800 2.525815 3.089753 6.394368 6.042390 4.853577 6.411680 0.000000 13.098458 6.544439 6.541380 4.260914 2.784601 5.139505 5.134747 4.748339 2.178553 7.040166 4.639978 1.109339 8.513188 2.181813 9.308053 9.280074 10.692271 10.667911 11.285064 3.076410 2.535903 5.173392 5.114276 5.121752 5.166927 5.840719 4.652860 3.088660 2.530414 6.985692 5.149348 3.718413 5.410173 1.774809 0.000000 13.897772 7.887208 7.214491 5.384075 4.276628 6.699644 5.866030 5.413556 2.844152 8.130336 5.503449 2.198416 9.494071 1.106376 10.502114 9.948846 11.798544 11.305688 12.140088 4.785355 4.440366 6.936782 6.852131 5.357957 6.099867 6.441982 4.787065 3.164616 2.607560 8.243760 6.375405 4.672398 5.904789 3.108536 2.547184 0.000000 13.590916 7.851241 6.825289 5.380398 4.280912 6.709319 5.433397 5.780938 2.842318 7.804978 6.284241 2.198383 9.178989 1.106382 10.304746 9.515989 11.590435 10.890742 11.830412 4.451752 4.791695 6.739716 7.111489 4.853233 5.413485 6.729742 5.145190 2.610263 3.152825 7.743291 7.118211 5.621085 6.836332 2.549452 3.108595 1.785696 0.000000 14.771584 8.587158 7.999539 6.138282 4.765560 7.273062 6.546761 6.554989 3.538689 8.784004 6.689054 2.203077 10.234390 1.105344 11.224569 10.757114 12.573209 12.155215 12.973768 4.892450 4.901092 7.242701 7.450367 6.173913 6.480481 7.610799 6.091992 3.811198 3.809268 8.673553 7.404422 5.805493 7.276171 2.527669 2.529963 1.786670 1.786611 0.000000 4.972675 2.482602 4.076571 4.988249 6.277592 3.816338 5.036073 5.366277 7.601615 2.730468 5.972745 8.836471 2.172470 10.158729 1.093771 3.434947 2.177236 3.925513 3.421840 6.325731 6.481487 4.065166 4.105481 5.972837 5.273357 4.684385 6.279659 7.699757 7.835716 3.121252 5.384875 6.828830 6.508611 8.843229 8.955795 10.368198 10.267875 11.027527 0.000000 4.974691 4.023934 2.404603 4.905267 6.257820 4.995295 3.779874 5.155841 6.874539 2.740008 6.541612 8.298509 2.170196 9.156962 3.433753 1.093295 3.925922 2.179066 3.422897 6.365104 7.063161 5.299447 5.916095 4.017866 4.130427 4.428941 5.346077 6.363705 7.079885 3.259671 6.698760 7.345618 6.907884 8.346854 8.903016 9.352021 8.816648 10.168125 4.331203 0.000000 2.922738 4.844644 5.831956 7.274256 8.668441 6.270155 7.085933 7.428726 9.890534 4.719156 8.063931 11.209897 3.450200 12.456423 2.185301 3.926368 1.093640 3.449856 2.177349 8.744833 8.931878 6.544802 6.561926 7.870865 7.364790 6.541019 8.223532 9.871561 10.048058 5.145717 7.513814 9.030976 8.381231 11.237970 11.388028 12.616602 12.477398 13.376336 2.521867 5.019499 0.000000 2.923149 5.791445 4.810849 7.217962 8.655238 7.053689 6.253973 7.276533 9.342153 4.726155 8.493836 10.790722 3.449553 11.651968 3.925586 2.185430 3.449946 1.093699 2.177040 8.775562 9.364898 7.380077 7.827926 6.508431 6.594470 6.358126 7.530908 8.866283 9.468306 5.234110 8.506868 9.428133 8.693555 10.852386 11.347522 11.793054 11.310145 12.675956 5.019126 2.524327 4.346946 0.000000 1.1042199 0.1063724 0.1033121 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= 227 228 228 228 228 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 66897 LenC2= 11396 LenP2D= 35940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.95D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 223 223 223 223 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1232.45505929006 -1232.56620310075 -0.111143810693 -1232.84449217344 -0.278289072688 -1232.84246323204 0.002028941404 -1232.86145665734 -0.018993425307 -1232.86200589498 -0.000549237641 -1232.86203972352 -0.000033828534 -1232.86204500307 -0.000005279551 -1232.86188990746 0.000155095606 -1232.86189029299 -0.000000385529 -1232.86189015965 0.000000133339 -1232.86189051513 -0.000000355478 -1232.86189052175 -0.000000006619 -1232.86189052211 -0.000000000359 -1232.86189052214 -0.000000000028 -1232.86189052218 -0.000000000040 -1232.86189052 16 1.228463794794e+03 -6.006898615714e+03 1.988390305047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61200700e+00 1.93080878e-01 -5.54186250e-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 34 35 36 37 38 39 40 41 42 17 8 8 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 -0.043459482 -0.003871544 0.013860256 -0.017731715 -0.018549681 -0.004154638 -0.013590264 0.012788613 0.011118752 0.003557390 0.002748890 -0.007068175 -0.001760768 -0.003150225 0.000649209 0.004428382 -0.007210502 0.003286252 0.004423415 0.000701537 0.006046355 -0.010001466 0.002594341 0.005127005 0.001590723 -0.002004749 -0.001460024 -0.003308870 -0.001775771 0.012175044 0.000487012 -0.003947529 0.002395779 0.000095435 0.000085285 0.000171336 0.006684451 0.007519649 -0.010438733 0.006197935 0.000930423 -0.000445956 0.002387975 0.000486329 -0.003787317 0.008167072 0.000514380 0.006700090 -0.002694727 -0.001453214 -0.006684856 0.002743183 -0.000392211 0.005480099 0.019788703 0.001864261 -0.007097940 -0.000674575 0.001944598 -0.001165137 0.000663365 0.000047561 0.000210949 0.006019377 0.003798090 -0.005499062 0.006972127 0.003918607 -0.003342610 0.006464619 -0.001209009 -0.003541981 0.005066429 0.002382389 -0.006489698 0.005067389 -0.000196539 -0.000534549 0.000508891 0.000853917 0.000002983 0.000710032 0.001826308 -0.000857352 0.001612842 -0.000586019 -0.000487204 -0.001228536 0.002409617 -0.005795694 -0.001783244 -0.003929527 -0.002899108 0.006489382 -0.000447834 -0.000736391 -0.000894369 -0.002497776 0.004794814 -0.001137420 0.000813350 -0.000818815 -0.000781179 -0.001315753 0.000342398 -0.000614757 -0.003567212 0.005610084 -0.002659892 0.006223449 0.000533531 0.006498967 0.000502115 -0.001662522 0.001120936 0.000458702 -0.003763815 -0.000765544 0.001098483 -0.001196880 -0.003065309 -0.000311187 -0.001346912 -0.001593919 -0.000094612 0.002770433 0.043459482 0.006521714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1232.87684497388 -1232.87687280569 -0.000027831815 -1232.87687259698 0.000000208711 -1232.87687295612 -0.000000359140 -1232.87687296811 -0.000000011987 -1232.87687297037 -0.000000002262 -1232.87687297042 -0.000000000054 -1232.87687297045 -0.000000000030 -1232.87687297 8 1.227570095075e+03 -5.950061148357e+03 1.960483073571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 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 -100.697397 -18.775364 -18.774409 -10.003925 -9.964373 -9.949725 -9.948776 -9.921051 -9.920927 -9.917275 -9.917063 -9.913464 -9.912791 -9.902944 -9.897629 -9.897099 -9.889657 -9.886048 -9.883845 -9.176437 -7.002116 -6.988526 -6.988173 -0.979196 -0.915189 -0.805971 -0.768530 -0.754935 -0.716345 -0.689907 -0.686276 -0.667087 -0.646667 -0.622336 -0.605600 -0.566024 -0.560754 -0.557671 -0.529669 -0.522443 -0.489341 -0.475355 -0.454631 -0.438456 -0.429540 -0.421021 -0.416745 -0.410676 -0.408400 -0.397237 -0.384221 -0.381883 -0.374999 -0.370162 -0.356180 -0.354213 -0.350224 -0.344605 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|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 0.74383 1.22403 0.97454 1.01047 1.08680 0.92866 1.78270 1.80278 1.80212 0.22890 0.22764 0.22765 0.66774 0.92010 0.91211 0.58572 0.97757 0.96320 1.13242 0.85929 0.94765 0.91636 1.01688 1.08236 1.30491 0.26383 0.27657 0.44382 1.13241 0.85930 0.94664 0.91653 0.98297 1.30383 1.12003 0.22545 0.45083 0.31567 1.17437 0.81397 0.72430 0.49353 0.85722 0.85723 0.86006 -0.01438 -0.07533 -0.07019 1.17430 0.81414 0.71776 0.68225 0.85947 0.91480 0.88167 0.07237 0.20722 0.16029 1.17443 0.81399 0.73956 0.65526 0.70940 0.96698 0.90300 0.06297 0.27059 0.13490 1.17443 0.81400 0.74143 0.65306 0.70661 0.91254 0.95788 0.06921 0.12809 0.26920 1.17428 0.81421 0.72101 0.64713 0.93342 0.85583 0.87237 0.17931 0.05618 0.14166 1.17429 0.81422 0.72292 0.62360 0.86196 0.91202 0.88210 0.05668 0.19346 0.14100 1.17454 0.81393 0.75714 0.56791 0.88349 0.78206 0.82623 0.02604 0.09725 0.12124 1.17424 0.81435 0.72212 0.70117 0.90913 0.87877 0.91885 0.22056 0.15810 0.24025 1.17431 0.81427 0.72359 0.61323 0.85652 0.91210 0.88107 0.06031 0.17822 0.13318 1.17435 0.81389 0.75364 0.44529 0.88823 0.85383 0.85996 -0.13969 0.00507 -0.02366 1.17426 0.81436 0.72452 0.68677 0.89549 0.91219 0.89276 0.18905 0.22230 0.18665 1.17439 0.81401 0.75298 0.56227 0.90902 0.84288 0.85902 0.04469 0.18788 0.22722 1.17439 0.81400 0.75285 0.56708 0.91789 0.84348 0.84919 0.07400 0.22009 0.17689 1.17438 0.81409 0.75273 0.51793 0.92132 0.84851 0.84813 0.05084 0.17284 0.11027 1.17438 0.81408 0.75270 0.51795 0.91035 0.84314 0.86427 -0.00041 0.14595 0.18436 1.17453 0.81398 0.75282 0.63953 0.74862 0.88798 0.88981 -0.03453 0.12301 0.10421 0.51278 0.29457 0.51326 0.28028 0.51298 0.29667 0.51704 0.24292 0.51719 0.24343 0.51315 0.29329 0.51043 0.23900 0.51508 0.28943 0.51560 0.28218 0.51454 0.27724 0.51209 0.29550 0.51256 0.26434 0.51299 0.27058 0.51034 0.26718 0.51403 0.29190 0.51391 0.29077 0.51071 0.27776 0.51084 0.27871 0.51121 0.27016 0.51161 0.22341 0.51113 0.21622 0.51181 0.23371 0.51177 0.23380 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 Cl O O 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 -0.066538 -0.244086 -0.253651 0.379238 -0.484283 -0.431071 -0.426459 -0.395388 -0.382238 -0.049824 -0.737540 -0.346793 0.369081 -0.698346 -0.374354 -0.389881 -0.211034 -0.206763 -0.099954 0.192657 0.206459 0.190344 0.240038 0.239381 0.193560 0.250567 0.195497 0.202219 0.208220 0.192415 0.223098 0.216428 0.222471 0.194062 0.195316 0.211530 0.210450 0.218633 0.264979 0.272652 0.254482 0.254426 0.00000 1.89129001e+00 3.20190666e-01 -5.67735941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8072 0.8138 -1.4430 5.0847 -134.2475 -120.9420 -120.0225 0.2609 1.4315 2.4496 -9.1769 4.1287 5.0482 0.2609 1.4315 2.4496 215.4508 2.9439 -19.6159 22.8327 -6.6855 -21.5027 19.5786 1.7431 -5.3059 -16.5274 -12983.4376 -946.3313 -634.0557 26.0654 117.3226 -12.4649 -43.8318 53.2869 -48.1478 -2151.1760 -2106.4576 -240.2270 53.9986 11.5766 -16.1100 0 -1232.876873 8.091E-9 2.35E-5 -6.8227784,3.0695707,3.7532078,0.1939442,1.0642979,1.8211895 C01 [X(C16H23Cl1O2)] 1.89129 0.3201907 -0.5677359 @ -0.000056093 0.000001529 -0.000000215 -0.000037587 0.000019933 -0.000020064 -0.000005334 0.000030477 -0.000033761 -0.000056663 -0.000010616 -0.000010563 0.000046324 0.000005884 -0.000011730 0.000053690 0.000003647 0.000019526 -0.000035476 -0.000007532 0.000005412 0.000013647 0.000011695 -0.000011924 0.000007191 0.000010963 -0.000025226 0.000118056 -0.000055259 0.000012611 -0.000025146 0.000026957 0.000032951 -0.000004681 -0.000005626 0.000026209 -0.000054626 0.000030494 0.000050651 -0.000027337 0.000006834 -0.000027127 -0.000016190 -0.000049588 -0.000041317 0.000001785 0.000014147 -0.000016563 0.000031277 0.000001080 -0.000010838 -0.000001739 -0.000009378 -0.000025438 0.000031086 0.000011749 -0.000002337 -0.000003770 -0.000020650 -0.000000971 0.000001923 -0.000016515 0.000020483 0.000005845 -0.000022383 0.000013595 0.000005027 -0.000028991 0.000040160 0.000004102 -0.000001596 -0.000013004 0.000003260 -0.000001247 -0.000029235 -0.000012364 0.000012110 0.000015938 0.000002661 0.000030330 0.000012793 -0.000002418 0.000010532 -0.000002620 -0.000001710 0.000005759 0.000012991 -0.000017788 -0.000015021 -0.000007833 0.000001866 -0.000016419 0.000006253 0.000014848 0.000005943 0.000020278 -0.000004904 0.000009518 0.000035689 -0.000002431 -0.000002080 -0.000012807 0.000005773 -0.000003153 0.000000100 0.000002468 0.000006893 0.000017265 -0.000000178 0.000024633 -0.000007629 0.000012839 0.000005760 -0.000005782 0.000011100 -0.000016163 0.000011610 0.000007020 0.000004854 -0.000025919 -0.000004857 -0.000025108 0.000003179 -0.000010496 0.000015603 -0.000014791 259.6229999999999 AuxInfo=1/0/N:14,11,12,8,9,15,16,17,18,5,6,7,13,19,10,4,1,2,3/E:(6,7)(8,9)(11,12)(18,19)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:42ClOOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s4;s5;s2s3;s8;s9;s10;s12;s13;s13;s15;s16;s1s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000234691 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H23ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.6229999999999 0 1 AuxInfo=1/0/N:14,11,12,8,9,15,16,17,18,5,6,7,13,19,10,4,1,2,3/E:(6,7)(8,9)(11,12)(18,19)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:42ClOOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s4;s5;s2s3;s8;s9;s10;s12;s13;s13;s15;s16;s1s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20999.inp" -scrdir="/scratch/" chk=000234691-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 000234691 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 35 16 16 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 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 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 (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| 0.000414 0.000077 0.084229 0.026712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.202068e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1529.1311049158 244 560 244 76 76 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 42 42 42 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 0 259.6229999999999 AuxInfo=1/0/N:14,11,12,8,9,15,16,17,18,5,6,7,13,19,10,4,1,2,3/E:(6,7)(8,9)(11,12)(18,19)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:42ClOOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s4;s5;s2s3;s8;s9;s10;s12;s13;s13;s15;s16;s1s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.777136 0.000000 6.785471 2.417971 0.000000 8.844659 2.514646 2.512314 0.000000 10.330454 3.842562 3.862570 1.557575 0.000000 8.229666 1.478213 2.859341 1.555989 2.511284 0.000000 8.240348 2.867992 1.480003 1.555883 2.544579 2.486740 0.000000 8.860624 3.048114 3.025078 1.558559 2.603701 2.565814 2.536380 0.000000 11.294343 5.136084 4.584806 2.636022 1.546753 3.947935 3.173909 3.149369 0.000000 6.146908 1.463688 1.459680 2.907066 4.256328 2.405238 2.410528 3.606508 5.349518 0.000000 9.764088 3.810617 4.467231 2.628787 3.141643 3.179971 3.960180 1.543725 3.688118 4.766064 0.000000 12.724369 6.402299 6.014800 3.994310 2.567669 5.071182 4.557011 4.588209 1.546534 6.672097 4.829129 0.000000 4.633445 2.423083 2.424000 4.304058 5.731223 3.740173 3.746462 4.681382 6.770618 1.514073 5.772411 8.143126 0.000000 13.773466 7.700978 7.004441 5.210623 3.950934 6.453701 5.577005 5.556235 2.575635 7.859907 5.802881 1.543673 9.279710 0.000000 4.108470 2.808365 3.715295 5.159111 6.553633 4.242738 4.912437 5.469817 7.749191 2.535516 6.286154 9.070786 1.415418 10.303812 0.000000 4.109249 3.682038 2.772422 5.114525 6.543719 4.886488 4.228886 5.354007 7.356115 2.542730 6.597868 8.779802 1.414857 9.759553 2.447115 0.000000 2.795574 4.190163 4.852409 6.503392 7.933852 5.642767 6.168566 6.681996 9.080557 3.837615 7.475262 10.436200 2.455064 11.630080 1.412387 2.832783 0.000000 2.795750 4.823214 4.170033 6.467834 7.925738 6.144600 5.635937 6.586579 8.745420 3.842490 7.740482 10.182855 2.454533 11.147751 2.831945 1.412861 2.462810 0.000000 1.827437 5.000031 5.007072 7.039070 8.511870 6.434507 6.444239 7.144999 9.497247 4.319579 8.107787 10.912054 2.806010 11.988148 2.425871 2.426421 1.408036 1.407673 0.000000 10.440084 4.049723 4.062357 2.184015 1.111867 2.711430 2.735038 3.546302 2.172048 4.293812 4.167030 2.768138 5.807842 4.215128 6.621198 6.643687 8.016322 8.035337 8.613006 0.000000 10.817456 4.112771 4.665174 2.183196 1.109853 2.690662 3.497193 2.894613 2.171702 4.845870 2.856670 2.780452 6.277522 4.218187 6.912777 7.228183 8.300980 8.567162 9.015265 1.771400 0.000000 8.547134 2.122510 3.269832 2.198143 2.668167 1.114630 2.764097 3.529767 4.157432 2.669020 4.161159 5.067122 4.048314 6.518140 4.530171 5.202537 5.937523 6.468679 6.751223 2.391020 2.909279 0.000000 8.746182 2.061607 3.845936 2.218051 2.852809 1.101399 3.474093 2.797955 4.296691 3.326272 2.831248 5.278854 4.482843 6.693321 4.724683 5.707865 6.079351 6.876106 7.008534 3.193974 2.580982 1.801963 0.000000 8.745971 3.845149 2.054912 2.218204 2.916296 3.472880 1.101468 2.740158 2.978956 3.323106 4.211237 4.397222 4.477826 5.144350 5.738419 4.679865 6.902748 6.045597 7.007135 3.245939 3.936548 3.809742 4.363997 0.000000 8.563569 3.289813 2.124179 2.202743 2.702399 2.774414 1.114538 3.510113 3.399270 2.682786 4.807727 4.529832 4.061703 5.612842 5.192316 4.571889 6.464206 5.974397 6.767007 2.421232 3.695211 2.584313 3.814897 1.806971 0.000000 7.858085 2.652094 2.625833 2.167735 3.531991 2.754877 2.728241 1.105277 4.164243 3.128187 2.175583 5.643258 3.918292 6.589983 4.671663 4.528139 5.783238 5.666672 6.189660 4.339014 3.860189 3.791856 3.062007 3.002691 3.775303 0.000000 9.380855 3.992529 3.336035 2.178686 2.888677 3.509685 2.712386 1.108468 2.859604 4.267134 2.174014 4.335008 5.304311 5.032538 6.251422 5.739736 7.404209 6.974399 7.697390 3.864768 3.353012 4.352511 3.842684 2.450659 3.715119 1.769771 0.000000 11.026249 5.305987 4.245729 2.889727 2.194165 4.299631 2.841842 3.471391 1.109065 5.213682 4.361684 2.173687 6.580715 2.796691 7.702069 6.979720 8.982942 8.367918 9.250687 2.546068 3.098175 4.447059 4.875734 2.363151 2.993512 4.325862 2.991831 0.000000 11.399557 5.361660 4.841434 2.897429 2.189958 4.289240 3.594989 2.817671 1.108192 5.687845 3.140724 2.174456 7.011557 2.791909 7.964631 7.554418 9.249697 8.896541 9.641012 3.095663 2.531463 4.745091 4.497186 3.266384 4.101681 3.862053 2.316600 1.775902 0.000000 6.626434 2.093254 2.093175 3.219684 4.269265 2.596160 2.605594 4.287781 5.420881 1.121368 5.421953 6.584233 2.196952 7.827020 3.046696 3.129627 4.321550 4.381204 4.834428 4.014012 4.899900 2.363369 3.581204 3.590481 2.384197 4.028770 4.919387 5.247092 5.959918 0.000000 9.471426 3.438899 4.693962 2.928236 3.519589 2.897430 4.345013 2.209229 4.405060 4.648174 1.105288 5.454296 5.579357 6.585305 5.858645 6.579389 7.044424 7.657673 7.839889 4.389698 3.049193 3.876690 2.233385 4.829479 5.092939 2.548106 3.109197 5.125128 4.039394 5.277953 0.000000 10.783977 4.559412 5.128722 2.929984 2.853875 3.620924 4.331361 2.212745 3.177095 5.484863 1.105741 4.058789 6.636031 5.000810 7.193337 7.475226 8.439732 8.682469 9.091434 3.903489 2.350123 4.421166 3.220246 4.502423 5.041673 3.112137 2.555097 4.044784 2.578345 5.986870 1.788765 0.000000 9.925702 4.545250 5.055914 3.567892 4.151416 4.157011 4.721413 2.185173 4.461612 5.447104 1.105205 5.596509 6.266410 6.373661 6.747835 6.967637 7.813807 8.005012 8.366887 5.210340 3.904004 5.190610 3.810976 4.818388 5.670819 2.500333 2.495917 5.060198 3.711370 6.229976 1.776419 1.782008 0.000000 12.778506 6.504556 6.116446 4.259940 2.793955 5.154791 4.641737 5.164841 2.179798 6.667799 5.541847 1.109317 8.166348 2.181803 9.089642 8.821579 10.467229 10.234135 10.957312 2.531967 3.108723 4.909752 5.457056 4.599192 4.344416 6.158967 5.022799 2.525815 3.089753 6.394368 6.042390 4.853576 6.411680 0.000000 13.098458 6.544440 6.541380 4.260914 2.784601 5.139505 5.134747 4.748340 2.178553 7.040166 4.639978 1.109339 8.513189 2.181813 9.308053 9.280075 10.692271 10.667912 11.285065 3.076410 2.535904 5.173392 5.114276 5.121753 5.166927 5.840720 4.652860 3.088661 2.530415 6.985693 5.149348 3.718413 5.410174 1.774808 0.000000 13.897772 7.887207 7.214492 5.384075 4.276627 6.699643 5.866030 5.413556 2.844151 8.130336 5.503448 2.198415 9.494071 1.106376 10.502113 9.948846 11.798544 11.305688 12.140087 4.785355 4.440366 6.936781 6.852131 5.357957 6.099867 6.441981 4.787064 3.164616 2.607559 8.243760 6.375404 4.672398 5.904789 3.108536 2.547184 0.000000 13.590916 7.851241 6.825290 5.380398 4.280913 6.709319 5.433397 5.780939 2.842318 7.804978 6.284241 2.198383 9.178989 1.106383 10.304746 9.515989 11.590435 10.890742 11.830413 4.451752 4.791695 6.739716 7.111489 4.853233 5.413485 6.729742 5.145190 2.610263 3.152825 7.743292 7.118211 5.621085 6.836333 2.549452 3.108596 1.785696 0.000000 14.771584 8.587158 7.999540 6.138283 4.765560 7.273062 6.546761 6.554989 3.538689 8.784004 6.689054 2.203077 10.234391 1.105344 11.224569 10.757115 12.573209 12.155215 12.973769 4.892450 4.901093 7.242701 7.450367 6.173914 6.480481 7.610799 6.091992 3.811198 3.809268 8.673554 7.404422 5.805493 7.276171 2.527669 2.529962 1.786670 1.786611 0.000000 4.972675 2.482602 4.076571 4.988248 6.277592 3.816338 5.036073 5.366277 7.601615 2.730468 5.972745 8.836471 2.172471 10.158729 1.093771 3.434947 2.177235 3.925513 3.421840 6.325732 6.481487 4.065167 4.105481 5.972836 5.273358 4.684385 6.279659 7.699757 7.835717 3.121252 5.384875 6.828831 6.508610 8.843229 8.955796 10.368198 10.267875 11.027528 0.000000 4.974690 4.023934 2.404604 4.905268 6.257820 4.995296 3.779875 5.155842 6.874540 2.740008 6.541612 8.298510 2.170196 9.156963 3.433753 1.093295 3.925922 2.179066 3.422897 6.365105 7.063162 5.299447 5.916095 4.017866 4.130427 4.428941 5.346078 6.363706 7.079885 3.259671 6.698760 7.345619 6.907884 8.346854 8.903016 9.352022 8.816648 10.168125 4.331203 0.000000 2.922738 4.844644 5.831956 7.274257 8.668441 6.270156 7.085933 7.428726 9.890535 4.719157 8.063932 11.209897 3.450201 12.456424 2.185302 3.926368 1.093640 3.449856 2.177350 8.744833 8.931878 6.544802 6.561927 7.870865 7.364791 6.541019 8.223532 9.871562 10.048059 5.145717 7.513815 9.030977 8.381231 11.237970 11.388029 12.616602 12.477398 13.376337 2.521867 5.019499 0.000000 2.923149 5.791445 4.810849 7.217962 8.655238 7.053689 6.253973 7.276532 9.342153 4.726155 8.493836 10.790722 3.449553 11.651968 3.925586 2.185429 3.449946 1.093699 2.177039 8.775562 9.364898 7.380077 7.827926 6.508431 6.594470 6.358126 7.530908 8.866283 9.468306 5.234110 8.506868 9.428133 8.693554 10.852386 11.347523 11.793054 11.310145 12.675956 5.019125 2.524327 4.346946 0.000000 C16H23ClO2 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 0 259.6229999999999 AuxInfo=1/0/N:14,11,12,8,9,15,16,17,18,5,6,7,13,19,10,4,1,2,3/E:(6,7)(8,9)(11,12)(18,19)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:42ClOOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s4;s5;s2s3;s8;s9;s10;s12;s13;s13;s15;s16;s1s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1042199 0.1063724 0.1033121 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= 13530 NPrTT= 66897 LenC2= 11396 LenP2D= 35940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.95D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 223 223 223 223 224 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1232.50032056487 -1232.60200899069 -0.101688425814 -1232.86235436079 -0.260345370102 -1232.85895816483 0.003396195960 -1232.87500833221 -0.016050167378 -1232.87667802259 -0.001669690382 -1232.87673134504 -0.000053322453 -1232.87673824905 -0.000006904004 -1232.87685567347 -0.000117424422 -1232.87685595715 -0.000000283679 -1232.87685592690 0.000000030243 -1232.87685604660 -0.000000119700 -1232.87685605078 -0.000000004176 -1232.87685605124 -0.000000000462 -1232.87685605129 -0.000000000046 -1232.87685605130 -0.000000000015 -1232.87685605 16 1.227570114574e+03 -5.950061043520e+03 1.960482967979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086290. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.16D+02 7.62D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 7.44D+01 2.16D+00. 126 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 5.07D-01 1.31D-01. 126 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 4.87D-04 3.86D-03. 66 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.20D-07 3.13D-05. 5 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.52D-11 3.63D-07. 1 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.44D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 576 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.818 3.910 159.393 10.402 -13.401 134.134 385.308 7.829 297.181 27.259 -44.835 232.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3475.600S 2017-12-18T10:37:23.000+01:00 -100.69740 -18.77538 -18.77442 -10.00393 -9.96437 -9.94973 -9.94878 -9.92105 -9.92093 -9.91727 -9.91706 -9.91346 -9.91279 -9.90294 -9.89763 -9.89710 -9.88966 -9.88604 -9.88384 -9.17644 -7.00212 -6.98853 -6.98817 -0.97920 -0.91520 -0.80597 -0.76853 -0.75494 -0.71635 -0.68991 -0.68627 -0.66708 -0.64666 -0.62234 -0.60560 -0.56602 -0.56075 -0.55767 -0.52967 -0.52244 -0.48934 -0.47536 -0.45463 -0.43845 -0.42954 -0.42102 -0.41675 -0.41068 -0.40840 -0.39724 -0.38421 -0.38188 -0.37500 -0.37016 -0.35618 -0.35421 -0.35023 -0.34460 -0.33732 -0.32492 -0.31680 -0.31457 -0.31133 -0.30308 -0.29953 -0.29433 -0.28680 -0.28364 -0.27816 -0.27314 -0.26736 -0.26349 -0.23453 -0.22638 -0.21689 -0.21594 -0.04693 -0.04525 -0.00962 0.04522 0.05158 0.06814 0.07924 0.08851 0.09024 0.09813 0.10479 0.10721 0.10910 0.11838 0.11890 0.13211 0.13371 0.14141 0.14695 0.14924 0.15156 0.15391 0.15798 0.16393 0.16825 0.17310 0.17624 0.17657 0.18160 0.18477 0.18506 0.19473 0.19851 0.20654 0.21142 0.21559 0.21914 0.22833 0.23372 0.24311 0.24884 0.25387 0.26071 0.26448 0.27191 0.27778 0.28019 0.29381 0.29670 0.30309 0.30548 0.31564 0.31888 0.32392 0.33123 0.33570 0.34003 0.34878 0.35386 0.36140 0.37075 0.37613 0.38376 0.39121 0.39839 0.39996 0.40555 0.41144 0.41319 0.42132 0.42380 0.43014 0.43491 0.45495 0.46381 0.46910 0.47872 0.48341 0.48638 0.50972 0.51664 0.52374 0.53856 0.54341 0.55850 0.60488 0.60820 0.61791 0.63028 0.63771 0.64897 0.66344 0.69387 0.69693 0.70943 0.71911 0.74419 0.78821 0.78942 0.84757 0.86613 0.87055 0.88894 0.90371 0.92370 0.92931 0.93580 0.95065 0.95541 0.96014 0.98410 0.98996 0.99891 1.01073 1.02497 1.02935 1.03603 1.04911 1.07383 1.07926 1.08474 1.08811 1.10398 1.12603 1.13669 1.13905 1.15108 1.16351 1.18418 1.19008 1.20167 1.20925 1.23308 1.23765 1.27033 1.29770 1.31840 1.32802 1.35836 1.39551 1.45223 1.46495 1.52014 1.76299 1.82157 5.88038 5.91129 5.91569 8.81068 22.31224 22.45375 22.50355 22.54268 22.56828 22.57162 22.59479 22.60623 22.61969 22.64756 22.65587 22.67604 22.68866 22.69697 22.69909 22.77464 41.53937 41.55986 217.71163 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 Cl O O 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 -0.066533 -0.244045 -0.253552 0.378994 -0.484204 -0.430952 -0.426443 -0.395283 -0.382177 -0.050159 -0.737396 -0.346766 0.369327 -0.698326 -0.374368 -0.390035 -0.211038 -0.206724 -0.099995 0.192625 0.206398 0.190304 0.240039 0.239420 0.193538 0.250576 0.195491 0.202186 0.208194 0.192438 0.223079 0.216370 0.222456 0.194045 0.195309 0.211518 0.210443 0.218627 0.264985 0.272716 0.254505 0.254413 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 C C C C C C C C C C C C C C C C -0.066533 -0.244045 -0.253552 0.378994 -0.085181 -0.000609 0.006515 0.050785 0.028203 0.142279 -0.075490 0.042588 0.369327 -0.057739 -0.109382 -0.117319 0.043467 0.047689 -0.099995 0.00000 -1.89885742e+00 -1.12410329e-01 -6.19447422e-01 2.69817563e+02 3.91021949e+00 1.59393302e+02 1.04017980e+01 -1.34011360e+01 1.34133559e+02 -10.5355 -0.0008 0.0014 0.0020 2.9129 9.5566 21.8420 30.1013 42.8423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6827 29.7308 42.5893 51.5740 56.5772 77.4189 104.3163 117.3833 131.0957 175.6073 182.6054 195.4340 219.3541 221.9366 256.2740 278.2962 280.1689 302.9942 319.3707 334.5141 375.5791 392.3906 408.6860 438.1231 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