Gaussian 09 GINC-KIMIK2023 CBGUSER 000213913 EM64L-G09RevD.01 25-Nov-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 293.08329999999984 0 1 AuxInfo=1/0/N:15,14,12,11,19,17,7,18,9,20,8,13,5,16,10,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.2/rA:31ClClON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s5;s6;s7s8;s4s5;s8;s9;s10;s11;s12s14;s1s13;s13;s16;s17;s2s18s19;s5;s6;s7;s7;s11;s12;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5880.inp" -scrdir="/scratch/" chk=000213913.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 000213913 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 35 35 16 14 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 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 16 20 4 6 10 6 7 10 21 8 22 9 23 24 9 11 12 13 14 25 15 26 16 17 15 27 28 18 19 29 20 30 20 31 1.7166 1.7219 1.3586 1.4952 1.3097 1.5655 1.5464 1.5296 1.1066 1.4989 1.1006 1.5046 1.1079 1.1052 1.4172 1.3871 1.3883 1.4653 1.4057 1.0884 1.4057 1.0867 1.4051 1.4053 1.3958 1.0886 1.0896 1.3975 1.3962 1.0914 1.3962 1.0919 1.3983 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 6 6 6 7 7 10 3 3 3 5 5 8 5 5 5 9 9 23 6 6 9 7 7 8 4 4 5 8 8 14 9 9 15 10 10 16 11 11 15 12 12 14 1 1 13 13 13 19 16 16 20 17 17 20 2 2 18 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 10 7 10 21 10 21 21 5 8 22 8 22 22 9 23 24 23 24 24 9 11 11 8 12 12 5 13 13 14 25 25 15 26 26 16 17 17 15 27 27 14 28 28 13 18 18 19 29 29 20 30 30 20 31 31 18 19 19 110.1205 112.2758 106.7881 100.3619 112.9598 113.9757 111.3824 110.8841 104.4978 110.2555 104.2552 105.6102 116.3434 115.3299 105.264 111.7287 111.255 111.1755 111.3983 106.1313 110.5325 128.5041 120.9633 111.6547 127.8375 120.5078 112.7238 124.8708 122.3914 118.4425 120.9606 120.5938 118.4725 121.1531 120.3733 121.312 119.7839 118.9037 120.6481 119.4168 119.9345 120.9637 119.2616 119.7744 119.7705 118.6473 121.5818 120.5329 119.5834 119.8813 117.9244 120.9314 121.1435 118.9678 120.5523 120.4791 118.8645 119.0468 122.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 3 3 7 7 7 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 7 7 21 21 3 3 5 5 22 22 5 5 23 23 24 24 6 6 11 11 6 6 9 9 7 7 8 8 4 4 5 5 8 8 25 25 9 9 26 26 10 10 17 17 10 10 16 16 11 11 27 27 1 1 13 13 13 13 29 29 16 16 30 30 17 17 31 31 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 6 6 6 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 5 8 22 5 13 3 8 22 3 8 22 3 8 22 9 23 24 9 23 24 9 23 24 4 13 4 13 4 13 9 11 9 11 9 11 8 12 8 12 8 12 7 12 7 12 14 25 14 25 15 26 15 26 16 17 16 17 15 27 15 27 14 28 14 28 1 18 1 18 19 29 19 29 12 28 12 28 20 30 20 30 20 31 20 31 2 19 2 19 2 18 2 18 1.2914 -1.4698 111.5897 -124.0582 -0.5205 178.1429 120.1887 3.859 -125.49 1.0687 -115.2609 115.3901 -117.0325 126.6379 -2.7111 -3.5815 -124.3673 117.212 106.2821 -14.5037 -132.9244 -127.34 111.8741 -6.5465 -0.4116 -179.1129 -114.1564 67.1423 119.2055 -59.4958 -115.0589 64.8449 -2.7146 177.1892 127.2266 -52.8696 2.0348 -177.96 123.1829 -56.812 -118.6646 61.3405 0.4541 -179.5506 -179.4581 0.5372 179.6356 -1.0034 -0.4695 178.8915 179.7441 0.1165 -0.2503 -179.8779 77.8701 -102.371 -103.59 76.1689 0.1351 179.8568 -179.2284 0.4933 -0.0822 -179.8715 179.5483 -0.2409 -0.2756 179.4898 179.9635 -0.2711 -179.4402 1.1179 0.3244 -179.1174 0.1422 179.9303 -179.5781 0.2101 179.814 -0.4876 0.046 179.7444 -0.1544 -179.8353 179.2857 -0.3951 -179.8653 0.1323 0.437 -179.5654 179.9188 -0.0788 -0.4001 179.6023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 11325 NPrTT= 57067 LenC2= 9760 LenP2D= 31381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.76D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00470 0.00933 0.01337 0.01497 0.01577 0.01743 0.01906 0.02053 0.02057 0.02085 0.02087 0.02102 0.02119 0.02127 0.02129 0.02135 0.02137 0.02165 0.02170 0.02251 0.02339 0.03066 0.03995 0.04040 0.05100 0.05788 0.05970 0.06600 0.07559 0.08269 0.09055 0.10256 0.15622 0.15925 0.15997 0.16000 0.16003 0.16006 0.16025 0.17661 0.18681 0.20124 0.22014 0.22261 0.22636 0.23654 0.24194 0.24536 0.24708 0.24961 0.25131 0.25994 0.26258 0.27202 0.28402 0.30012 0.31383 0.32225 0.32873 0.33015 0.33092 0.33604 0.33731 0.34469 0.34577 0.34717 0.34869 0.34978 0.35005 0.35178 0.35492 0.37205 0.37661 0.38363 0.41724 0.42070 0.43803 0.44215 0.45439 0.45604 0.46282 0.46630 0.46863 0.47986 0.50328 0.60264 RFO step: Lambda=-1.49275862D-07. 1 2 0.00044383 0.00000010 0.00000227 0.00000226 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.42584 3.43563 2.71105 2.91158 2.51138 2.94177 2.96705 2.90733 2.08772 2.85159 2.08222 2.87387 2.08803 2.09260 2.67557 2.66533 2.66586 2.78336 2.67175 2.06981 2.67427 2.07118 2.69930 2.70189 2.67933 2.07014 2.07081 2.66447 2.65779 2.06658 2.65707 2.06472 2.65915 2.06549 1.89922 1.92066 1.86239 1.77419 1.96282 1.99661 1.93935 1.92254 1.82691 1.94120 1.81339 1.84322 2.02194 2.01001 1.81961 1.95648 1.92714 1.96234 1.93389 1.86572 1.93401 2.23494 2.11415 1.94519 2.24030 2.09751 1.99317 2.14494 2.14467 2.07163 2.10532 2.10603 2.07633 2.10815 2.09870 2.19914 2.05854 2.02551 2.10077 2.09327 2.08913 2.10596 2.09028 2.08694 2.13974 2.01097 2.13230 2.14596 2.07363 2.06350 2.07744 2.09538 2.11035 2.06579 2.10928 2.10811 2.07688 2.08701 2.11929 0.09218 -0.13621 1.84617 -2.26454 -0.00662 3.10520 2.21911 0.16841 -2.07872 0.12211 -1.92858 2.10747 -1.93337 2.29912 0.05199 -0.18780 -2.31498 1.89005 1.75955 -0.36763 -2.44579 -2.33323 1.82278 -0.25539 -0.07809 3.09327 -2.07778 1.09358 2.00621 -1.10561 -2.05586 1.07205 -0.08373 3.04418 2.17044 -0.98483 0.14356 -3.01908 2.26687 -0.89577 -1.92968 1.19086 -0.03963 3.12106 3.11455 -0.00795 -3.12073 -0.00046 0.00592 3.12620 -3.11382 0.02921 0.00511 -3.13504 0.31032 -2.83535 -2.86361 0.27390 -0.00124 3.13469 -3.12150 0.01443 -0.00049 -3.13959 3.13967 0.00057 0.02847 -3.13445 -3.10911 0.01115 3.13106 0.00501 -0.01421 -3.14026 -0.00145 3.13765 -3.13739 0.00171 3.12038 -0.01739 -0.00135 -3.13912 0.00720 -3.13082 3.13333 -0.00469 3.14112 -0.00641 -0.00433 3.13133 3.13920 0.00357 -0.00596 -3.14158 -0.00005 -0.00009 0.00017 0.00000 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00006 0.00002 0.00001 0.00003 0.00001 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00006 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00006 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00019 0.00020 -0.00018 0.00000 0.00002 -0.00006 0.00013 0.00000 0.00007 0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00004 -0.00002 -0.00001 0.00004 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00006 -0.00004 -0.00008 -0.00002 0.00010 0.00009 -0.00006 0.00006 0.00013 0.00003 -0.00004 -0.00008 -0.00008 0.00004 0.00010 -0.00016 0.00006 -0.00008 0.00003 -0.00001 0.00004 -0.00003 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00008 0.00006 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00007 -0.00004 -0.00002 0.00004 -0.00002 0.00006 -0.00003 -0.00004 0.00005 -0.00003 -0.00003 0.00004 0.00004 -0.00008 -0.00025 -0.00018 -0.00013 -0.00013 0.00060 0.00032 0.00051 0.00036 0.00054 0.00046 0.00030 0.00049 0.00058 0.00043 0.00062 -0.00030 -0.00046 -0.00046 -0.00038 -0.00054 -0.00053 -0.00031 -0.00047 -0.00046 -0.00066 -0.00038 -0.00061 -0.00033 -0.00075 -0.00047 -0.00040 -0.00032 -0.00029 -0.00022 -0.00048 -0.00040 0.00013 0.00023 0.00031 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0.00029 0.00029 0.00008 0.00015 0.00015 -0.00029 0.00011 -0.00040 -0.00001 -0.00040 0.00000 -0.00012 -0.00002 0.00007 0.00018 -0.00005 0.00005 -0.00007 -0.00017 -0.00012 -0.00022 -0.00013 -0.00023 0.00000 0.00009 -0.00009 -0.00001 -0.00007 -0.00011 0.00004 0.00000 0.00007 0.00006 -0.00003 -0.00004 -0.00011 0.00006 -0.00054 -0.00037 -0.00003 -0.00002 0.00000 0.00002 0.00004 0.00001 0.00005 0.00001 -0.00009 -0.00001 -0.00025 -0.00018 -0.00006 0.00001 0.00010 0.00017 -0.00001 0.00003 -0.00003 0.00001 0.00017 0.00012 0.00010 0.00005 0.00006 -0.00001 -0.00001 -0.00007 -0.00004 0.00007 0.00002 0.00012 -0.00004 -0.00015 0.00002 -0.00008 3.42550 3.43517 2.71147 2.91154 2.51135 2.94180 2.96696 2.90744 2.08773 2.85156 2.08225 2.87392 2.08801 2.09261 2.67564 2.66530 2.66582 2.78348 2.67181 2.06983 2.67435 2.07119 2.69944 2.70188 2.67930 2.07016 2.07082 2.66447 2.65778 2.06655 2.65712 2.06477 2.65921 2.06553 1.89906 1.92078 1.86245 1.77422 1.96278 1.99669 1.93942 1.92235 1.82705 1.94126 1.81333 1.84322 2.02187 2.00995 1.81959 1.95647 1.92718 1.96229 1.93395 1.86571 1.93398 2.23500 2.11412 1.94521 2.24029 2.09750 1.99309 2.14497 2.14471 2.07166 2.10540 2.10592 2.07636 2.10816 2.09866 2.19899 2.05871 2.02548 2.10076 2.09320 2.08921 2.10593 2.09024 2.08701 2.13970 2.01115 2.13215 2.14601 2.07363 2.06344 2.07772 2.09523 2.11023 2.06590 2.10925 2.10803 2.07701 2.08714 2.11902 0.09153 -0.13576 1.84673 -2.26405 -0.00602 3.10540 2.21913 0.16831 -2.07870 0.12202 -1.92881 2.10737 -1.93325 2.29912 0.05210 -0.18769 -2.31479 1.89023 1.75977 -0.36734 -2.44551 -2.33315 1.82293 -0.25524 -0.07838 3.09337 -2.07818 1.09358 2.00581 -1.10562 -2.05598 1.07203 -0.08366 3.04436 2.17039 -0.98478 0.14349 -3.01924 2.26675 -0.89599 -1.92981 1.19064 -0.03963 3.12114 3.11445 -0.00796 -3.12080 -0.00056 0.00596 3.12620 -3.11375 0.02928 0.00508 -3.13508 0.31021 -2.83529 -2.86415 0.27353 -0.00127 3.13468 -3.12150 0.01444 -0.00045 -3.13958 3.13971 0.00058 0.02839 -3.13447 -3.10936 0.01097 3.13100 0.00502 -0.01411 -3.14009 -0.00146 3.13768 -3.13741 0.00172 3.12055 -0.01727 -0.00124 -3.13907 0.00726 -3.13083 3.13333 -0.00476 3.14108 -0.00634 -0.00431 3.13145 3.13916 0.00343 -0.00594 3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000021 0.001950 0.000444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.643237e-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 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 16 20 4 6 10 6 7 10 21 8 22 9 23 24 9 11 12 13 14 25 15 26 16 17 15 27 28 18 19 29 20 30 20 31 1.8129 1.8181 1.4346 1.5407 1.329 1.5567 1.5701 1.5385 1.1048 1.509 1.1019 1.5208 1.1049 1.1074 1.4158 1.4104 1.4107 1.4729 1.4138 1.0953 1.4152 1.096 1.4284 1.4298 1.4178 1.0955 1.0958 1.41 1.4064 1.0936 1.4061 1.0926 1.4072 1.093 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 3 6 6 6 7 7 10 3 3 3 5 5 8 5 5 5 9 9 23 6 6 9 7 7 8 4 4 5 8 8 14 9 9 15 10 10 16 11 11 15 12 12 14 1 1 13 13 13 19 16 16 20 17 17 20 2 2 18 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 10 7 10 21 10 21 21 5 8 22 8 22 22 9 23 24 23 24 24 9 11 11 8 12 12 5 13 13 14 25 25 15 26 26 16 17 17 15 27 27 14 28 28 13 18 18 19 29 29 20 30 30 20 31 31 18 19 19 108.8172 110.0455 106.7073 101.6535 112.4612 114.3975 111.1163 110.1536 104.6744 111.2228 103.8994 105.6085 115.8489 115.1651 104.2561 112.0981 110.4169 112.4338 110.8039 106.898 110.8109 128.0528 121.1318 111.4511 128.3599 120.1784 114.2005 122.896 122.8803 118.6957 120.6261 120.6668 118.9652 120.7881 120.2466 126.0012 117.9454 116.053 120.3652 119.9356 119.6984 120.6624 119.7643 119.5731 122.598 115.2199 122.1718 122.9542 118.8101 118.23 119.0287 120.0567 120.9143 118.3612 120.8529 120.7856 118.9963 119.5767 121.4261 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 6 4 4 4 3 3 7 7 7 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 7 7 21 21 3 3 5 5 22 22 5 5 23 23 24 24 6 6 11 11 6 6 9 9 7 7 8 8 4 4 5 5 8 8 25 25 9 9 26 26 10 10 17 17 10 10 16 16 11 11 27 27 1 1 13 13 13 13 29 29 16 16 30 30 17 17 31 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 6 6 6 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 5 8 22 5 13 3 8 22 3 8 22 3 8 22 9 23 24 9 23 24 9 23 24 4 13 4 13 4 13 9 11 9 11 9 11 8 12 8 12 8 12 7 12 7 12 14 25 14 25 15 26 15 26 16 17 16 17 15 27 15 27 14 28 14 28 1 18 1 18 19 29 19 29 12 28 12 28 20 30 20 30 20 31 20 31 2 19 2 19 2 18 2 5.2817 -7.8043 105.7778 -129.7488 -0.3792 177.9148 127.1454 9.6495 -119.1017 6.9964 -110.4996 120.7492 -110.7742 131.7298 2.9787 -10.7599 -132.6384 108.2917 100.8148 -21.0638 -140.1337 -133.6841 104.4374 -14.6325 -4.4745 177.2313 -119.048 62.6577 114.9473 -63.347 -117.7923 61.424 -4.7974 174.4188 124.3573 -56.4264 8.2255 -172.9804 129.8821 -51.3238 -110.5626 68.2315 -2.2705 178.8233 178.4505 -0.4557 -178.8047 -0.0263 0.3394 179.1178 -178.4089 1.6737 0.2928 -179.6247 17.7802 -162.4537 -164.0727 15.6934 -0.071 179.6045 -178.8489 0.8266 -0.0282 -179.8852 179.8897 0.0327 1.6313 -179.591 -178.1387 0.639 179.3965 0.2871 -0.8142 -179.9235 -0.0829 179.7743 -179.7592 0.0981 178.7845 -0.9963 -0.0772 -179.8581 0.4127 -179.3829 179.5269 -0.2687 179.9729 -0.3671 -0.2481 179.4118 179.8628 0.2048 -0.3415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.08329999999984 AuxInfo=1/0/N:15,14,12,11,19,17,7,18,9,20,8,13,5,16,10,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.2/rA:31ClClON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s5;s6;s7s8;s4s5;s8;s9;s10;s11;s12s14;s1s13;s13;s16;s17;s2s18s19;s5;s6;s7;s7;s11;s12;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.365312 0.000000 4.366351 8.090468 0.000000 3.419835 6.815746 1.358607 0.000000 3.925134 6.906912 2.420425 2.366936 0.000000 4.696057 8.270941 1.495197 2.340727 1.565521 0.000000 3.687224 7.107378 3.483950 3.456693 1.546381 2.498123 0.000000 4.798984 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0.33843 0.38542 1.16011 0.82984 0.92900 0.76423 0.80433 1.07444 0.92485 0.01355 0.20447 0.23674 1.17432 0.81402 0.72628 0.60510 0.84884 0.87054 0.91304 0.06728 0.06832 0.21180 1.17443 0.81384 0.74250 0.66060 0.89272 0.77507 0.89925 0.08552 0.09696 0.17893 1.17423 0.81409 0.72188 0.67818 0.89243 0.88775 0.91160 0.14191 0.15697 0.19743 1.17434 0.81381 0.75862 0.37810 0.90347 0.89023 0.82472 -0.03805 -0.10814 0.09274 1.17439 0.81381 0.76007 0.38496 0.87753 0.89927 0.81864 -0.01372 -0.10626 0.10384 1.17431 0.81384 0.76097 0.41096 0.90774 0.84779 0.84198 -0.02351 0.10825 0.23363 1.17435 0.81402 0.75387 0.53621 0.89642 0.92076 0.81524 0.09651 0.20723 0.17750 1.17433 0.81404 0.75118 0.53506 0.89881 0.91879 0.82211 0.09188 0.20998 0.18547 1.17426 0.81384 0.75373 0.36742 0.90429 0.82636 0.90594 -0.10579 0.13371 -0.32683 1.17438 0.81414 0.75560 0.51277 0.91245 0.89425 0.81502 0.16865 0.01659 0.16984 1.17440 0.81413 0.75716 0.51304 0.89730 0.90317 0.81614 0.07519 0.06606 0.21070 1.17436 0.81375 0.74624 0.69276 0.89451 0.85169 0.85508 0.08139 0.24001 0.01161 1.17438 0.81396 0.75545 0.54385 0.90924 0.78247 0.92982 0.05375 0.22707 0.18210 1.17432 0.81400 0.74861 0.51065 0.89288 0.81385 0.93372 -0.00482 0.20514 0.13387 1.17434 0.81406 0.75164 0.50593 0.92524 0.79740 0.91250 0.08765 0.18568 0.07219 1.17438 0.81397 0.75579 0.60712 0.80596 0.83554 0.95607 -0.03994 0.20597 0.02226 0.51413 0.22245 0.51659 0.22794 0.50862 0.24064 0.51259 0.24722 0.51791 0.22489 0.51977 0.23082 0.51891 0.24768 0.51893 0.24942 0.51525 0.22953 0.50853 0.21123 0.51266 0.22628 -0.8569 -3.1540 -2.4625 4.0922 -123.0721 -134.4909 -119.7847 1.4501 -4.1249 -5.2213 2.7105 -8.7083 5.9978 1.4501 -4.1249 -5.2213 -224.3356 18.9284 -42.3694 -61.7833 32.1630 4.7739 -33.4159 17.8634 -1.8955 5.8416 -8366.8570 -998.2827 -970.2330 79.9853 -70.0946 130.9800 139.2048 104.8120 131.4148 -1563.8729 -1471.6757 -318.4392 -29.5941 24.3096 40.2982 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 0 293.08329999999984 AuxInfo=1/0/N:15,14,12,11,19,17,7,18,9,20,8,13,5,16,10,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.2/rA:31ClClON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s5;s6;s7s8;s4s5;s8;s9;s10;s11;s12s14;s1s13;s13;s16;s17;s2s18s19;s5;s6;s7;s7;s11;s12;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.491419 0.000000 4.328840 8.325647 0.000000 2.991730 7.001066 1.434628 0.000000 4.792940 7.036930 2.452030 2.410271 0.000000 5.288387 8.429376 1.540741 2.420323 1.556716 0.000000 5.439879 7.160330 3.597531 3.558085 1.570094 2.508761 0.000000 5.889722 9.093872 2.516784 3.370845 2.442237 1.508994 2.427405 0.000000 5.939764 8.442690 3.491516 3.878313 2.440079 2.408283 1.520784 1.415850 0.000000 3.288255 6.140986 2.265243 1.328967 1.538493 2.399555 2.612993 3.329439 3.401103 0.000000 6.739389 10.380238 3.223514 4.306041 3.823671 2.624907 3.764849 1.410432 2.461471 4.562132 0.000000 6.824368 9.208017 4.710128 5.094028 3.824310 3.741398 2.639269 2.450071 1.410711 4.668749 2.854252 0.000000 2.849041 4.670936 3.680350 2.462066 2.645138 3.828560 3.296963 4.634583 4.379916 1.472889 5.898987 5.494669 0.000000 7.527689 11.009811 4.507842 5.421382 4.818630 3.874727 4.329527 2.429649 2.821448 5.566005 1.413827 2.461603 6.763774 0.000000 7.563644 10.477246 5.114669 5.748705 4.816881 4.304379 3.891976 2.807825 2.434421 5.607685 2.456799 1.415163 6.590426 1.417843 0.000000 1.812874 4.098732 4.460736 3.054785 3.972969 4.958089 4.529909 5.673795 5.445590 2.585168 6.807754 6.421175 1.428409 7.607456 7.436615 0.000000 4.135630 4.096595 4.720869 3.706041 2.998648 4.473731 3.357680 5.250784 4.747166 2.487458 6.621389 5.809084 1.429778 7.415686 7.067518 2.424580 0.000000 2.729990 2.785802 5.854436 4.453512 5.116986 6.258162 5.503218 6.944816 6.553264 3.867823 8.119152 7.434969 2.484587 8.843617 8.537582 1.409979 2.808638 0.000000 4.633408 2.794804 6.057641 4.929817 4.396391 5.877789 4.578123 6.600518 5.980601 3.805305 7.962084 6.909209 2.492004 8.678051 8.215887 2.824136 1.406444 2.453639 0.000000 4.054595 1.818057 6.513928 5.208280 5.268458 6.625725 5.506586 7.325578 6.766471 4.323130 8.611327 7.636498 2.852912 9.307954 8.873395 2.426742 2.416285 1.406062 1.407161 0.000000 5.421732 7.005677 3.155327 3.110691 1.104775 2.226664 2.221609 3.288960 3.289498 2.181445 4.633333 4.640623 2.974266 5.666653 5.667839 4.380016 2.927409 5.376027 4.263220 5.310041 0.000000 6.130049 9.131600 2.098480 3.160719 2.265657 1.101865 3.299689 2.214776 3.223218 3.208451 3.017936 4.493470 4.599440 4.339899 4.931983 5.774125 5.114799 7.049091 6.513175 7.345289 2.459947 0.000000 4.979671 6.342723 4.133809 3.737161 2.234136 3.355597 1.104938 3.249357 2.194581 2.684228 4.513791 2.965712 2.905751 4.926844 4.301584 3.960569 2.907165 4.779822 3.945402 4.758266 2.884218 4.254867 0.000000 6.400464 7.443056 4.457304 4.497029 2.214606 3.170207 1.107356 3.111318 2.176068 3.462673 4.377753 3.037692 3.994986 4.854892 4.314892 5.303491 3.678946 6.133113 4.783240 5.899702 2.369101 3.689146 1.777196 0.000000 7.005817 10.984706 3.180498 4.462002 4.347823 2.908935 4.608796 2.182426 3.454514 4.966182 1.095297 3.949432 6.384440 2.185922 3.452625 7.242198 7.206718 8.609169 8.578779 9.185434 5.073978 3.030149 5.393334 5.226107 0.000000 7.168164 8.966063 5.574689 5.758774 4.359500 4.592736 2.926464 3.448237 2.184999 5.153012 3.950253 1.096019 5.728017 3.454160 2.183241 6.607002 5.853981 7.455654 6.792319 7.526054 5.094566 5.368473 2.951984 3.128268 5.045419 0.000000 8.323769 12.036496 5.276385 6.270002 5.852966 4.789793 5.424147 3.426141 3.916862 6.546159 2.178246 3.449443 7.770603 1.095473 2.179304 8.552213 8.479796 9.808050 9.744725 10.333950 6.687901 5.146826 6.008704 5.931184 2.519194 4.352575 0.000000 8.382925 11.168122 6.177099 6.766338 5.851527 5.399223 4.804618 3.903615 3.429058 6.610067 3.445086 2.177897 7.504807 2.178240 1.095827 8.284645 7.939381 9.319180 9.011789 9.637644 6.690649 6.015212 5.092853 5.142955 4.353039 2.511263 2.501406 0.000000 5.022084 4.946265 4.694963 3.968526 2.579810 4.119006 2.869179 4.895727 4.359314 2.669151 6.303887 5.458956 2.178809 7.104170 6.745945 3.420832 1.093587 3.902114 2.151527 3.401034 2.231710 4.626953 2.681848 2.915053 6.914716 5.512486 8.185676 7.633556 0.000000 2.816690 2.922542 6.569571 5.141806 6.091292 7.129750 6.472613 7.775573 7.421178 4.755081 8.870231 8.235328 3.468339 9.559772 9.271411 2.173709 3.901213 1.092604 3.444903 2.179295 6.407899 7.941692 5.714807 7.155579 9.323137 8.248761 10.477554 10.011832 4.994704 0.000000 5.726002 2.935086 6.890107 5.863062 4.998164 6.533472 5.041823 7.229005 6.513716 4.666729 8.618878 7.386360 3.479193 9.292823 8.747994 3.917145 2.179331 3.444262 1.093012 2.179266 4.696986 7.086046 4.451262 5.013897 9.277224 7.169683 10.378174 9.507482 2.484391 4.349029 0.000000 0.5914715 0.1407887 0.1285916 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= 224 224 224 224 224 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 57067 LenC2= 9688 LenP2D= 31054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.76D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1664.89299851719 -1664.96575345245 -0.072754935260 -1665.10879399301 -0.143040540552 -1664.59535820378 0.513435789223 -1665.10406692044 -0.508708716655 -1665.17194451816 -0.067877597718 -1665.17209996553 -0.000155447370 -1665.17221418396 -0.000114218432 -1665.17223021779 -0.000016033832 -1665.17223266309 -0.000002445303 -1665.17238785485 -0.000155191756 -1665.17238842709 -0.000000572240 -1665.17238806380 0.000000363290 -1665.17238850418 -0.000000440384 -1665.17238852407 -0.000000019891 -1665.17238852472 -0.000000000647 -1665.17238852474 -0.000000000022 -1665.17238852476 -0.000000000012 -1665.17238852 18 1.660040715697e+03 -7.296529144204e+03 2.283251246299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.37147162e-01 -1.24087077e+00 -9.68814768e-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 17 17 8 7 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 -0.027979257 -0.002195211 0.039619451 0.043556203 -0.014004498 0.005146199 -0.032363036 0.023875460 -0.002248198 0.045968799 0.009495732 0.019989655 -0.003313814 0.006156732 -0.007977712 -0.004217421 -0.012656142 -0.009723778 0.006899607 -0.012593146 0.000998621 0.011387670 -0.010029339 -0.005418445 0.005181410 0.009237951 -0.006386962 -0.011899094 -0.006540985 -0.012070477 -0.009251224 0.006527797 0.000486399 -0.003238131 -0.005606821 0.005473127 -0.003892902 0.007317741 0.000631426 -0.008642040 0.009290089 0.000631501 -0.002494527 -0.011335907 0.006477318 0.021207340 0.000692101 -0.023588992 -0.001222891 -0.000053434 -0.004547789 0.001382067 -0.001356467 0.004499283 0.003672688 0.001177842 -0.008936630 -0.023124356 0.007360260 -0.002868271 0.000351896 -0.000165442 0.001618996 -0.000833146 -0.001738860 -0.001872757 -0.000951059 -0.000172722 -0.001495144 -0.000358239 -0.000563495 -0.001046312 -0.001883821 0.004155723 -0.001286810 0.002137667 -0.005537523 0.001686170 -0.004359423 0.000960698 0.001779633 -0.002982576 -0.002265377 0.002465722 -0.000992808 0.001033714 -0.001585204 0.000352784 -0.000345508 0.000553528 0.001901634 -0.000120963 -0.001003547 0.045968799 0.011601718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1665.19245365887 -1665.19252940181 -0.000075742946 -1665.19252905666 0.000000345148 -1665.19274189534 -0.000212838680 -1665.19274173864 0.000000156701 -1665.19274184716 -0.000000108515 -1665.19274251838 -0.000000671219 -1665.19274264124 -0.000000122865 -1665.19274264215 -0.000000000908 -1665.19274264253 -0.000000000379 -1665.19274264250 0.000000000031 -1665.19274264255 -0.000000000050 -1665.19274264 12 1.658924192173e+03 -7.210383728225e+03 2.240898389052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -100.717351 -100.708653 -18.810985 -14.059389 -9.988332 -9.986630 -9.969201 -9.959927 -9.957540 -9.944164 -9.940855 -9.940741 -9.938321 -9.925778 -9.924526 -9.920591 -9.917289 -9.916452 -9.916316 -9.915109 -9.196326 -9.187654 -7.022175 -7.013810 -7.008367 -7.007904 -6.999913 -6.998625 -1.001239 -0.840442 -0.809297 -0.808537 -0.790123 -0.764100 -0.754546 -0.703954 -0.697119 -0.686938 -0.672444 -0.644061 -0.587393 -0.583304 -0.562681 -0.546132 -0.534088 -0.522485 -0.482798 -0.476221 -0.456834 -0.441758 -0.433840 -0.425583 -0.423912 -0.411855 -0.404792 -0.393175 -0.386158 -0.381061 -0.376780 -0.368490 -0.353431 -0.348665 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30 31 Cl Cl O N 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 0.035708 0.005554 -0.182446 0.058447 -0.299528 -0.319812 -0.576458 0.310172 0.287466 -0.075957 -0.392114 -0.401667 0.553045 -0.233690 -0.227292 -0.361386 -0.372100 -0.222203 -0.226630 -0.137127 0.263422 0.255477 0.250744 0.240186 0.257199 0.249412 0.233409 0.231653 0.255218 0.280239 0.261060 0.00000 -9.98663 -9.96920 -9.95993 -9.95754 -9.94416 -9.94085 -9.94074 -9.93832 -9.92578 -9.92453 -9.92059 -9.91729 -9.91645 -9.91632 -9.91511 -9.19633 -9.18765 -7.02218 -7.01381 -7.00837 -7.00790 -6.99991 -6.99863 -1.00124 -0.84044 -0.80930 -0.80854 -0.79012 -0.76410 -0.75455 -0.70395 -0.69712 -0.68694 -0.67244 -0.64406 -0.58739 -0.58330 -0.56268 -0.54613 -0.53409 -0.52248 -0.48280 -0.47622 -0.45683 -0.44176 -0.43384 -0.42558 -0.42391 -0.41186 -0.40479 -0.39318 -0.38616 -0.38106 -0.37678 -0.36849 -0.35343 -0.34866 -0.34387 -0.34062 -0.32317 -0.31932 -0.31303 -0.30759 -0.30553 -0.29188 -0.28374 -0.27831 -0.25329 -0.24670 -0.24038 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74385 1.22399 0.97508 1.00932 1.09787 0.91935 1.80236 1.79524 1.78955 0.22701 0.22803 0.22836 0.92195 0.82624 0.75526 0.92096 0.82179 0.70319 0.74384 1.22401 0.97468 1.01024 1.08999 0.92773 1.78437 1.79992 1.80314 0.22873 0.22780 0.22731 0.68952 0.88445 0.92797 0.61000 0.91789 0.96658 1.13272 0.85888 0.98147 0.92844 0.96429 1.16092 1.18489 0.25533 0.37304 0.36327 1.16030 0.82961 0.93811 0.82015 0.77352 0.99184 0.97170 0.04905 0.20950 0.24121 1.17432 0.81400 0.72223 0.63431 0.85346 0.86157 0.91408 0.08096 0.05781 0.21159 1.17447 0.81381 0.73918 0.68505 0.88835 0.81343 0.84541 0.08675 0.12247 0.15498 1.17426 0.81412 0.72172 0.68167 0.89204 0.86322 0.92014 0.15090 0.13240 0.19959 1.17437 0.81384 0.75661 0.40027 0.89531 0.89360 0.81399 -0.03912 -0.14601 0.13817 1.17441 0.81384 0.75701 0.41471 0.86661 0.91766 0.79678 -0.00444 -0.15092 0.13964 1.17439 0.81381 0.76694 0.38380 0.89378 0.84283 0.83454 -0.02265 0.09638 0.18453 1.17439 0.81404 0.75373 0.54990 0.88587 0.93644 0.79051 0.10569 0.18530 0.18443 1.17437 0.81406 0.75058 0.55218 0.88916 0.92863 0.80080 0.09791 0.19196 0.19836 1.17432 0.81387 0.75085 0.43460 0.88710 0.84699 0.87754 -0.09333 0.04668 -0.26410 1.17442 0.81417 0.75564 0.52692 0.90527 0.90113 0.79650 0.16718 -0.02100 0.20942 1.17443 0.81416 0.75719 0.52522 0.88766 0.91832 0.79197 0.07215 0.06931 0.21368 1.17447 0.81381 0.74005 0.74735 0.91576 0.80295 0.81381 0.12317 0.15961 0.02607 1.17437 0.81398 0.75238 0.56709 0.91181 0.81812 0.88472 0.06313 0.17744 0.19149 1.17435 0.81401 0.75131 0.52222 0.89705 0.82549 0.90367 0.04693 0.12819 0.15301 1.17435 0.81407 0.75050 0.52812 0.89650 0.84186 0.88712 0.03442 0.21936 0.10528 1.17450 0.81398 0.75088 0.64764 0.76805 0.84526 0.92124 -0.00949 0.14325 0.04655 0.51467 0.22448 0.51440 0.23021 0.51002 0.23903 0.51131 0.25328 0.51442 0.23174 0.51555 0.24130 0.51546 0.25319 0.51565 0.25496 0.51776 0.23123 0.50672 0.20922 0.51096 0.22787 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 Cl Cl O N 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 0.010615 -0.038171 -0.203250 0.015008 -0.324330 -0.323895 -0.550058 0.298962 0.274706 0.031658 -0.380288 -0.398022 0.525478 -0.229652 -0.224079 -0.317055 -0.354528 -0.216237 -0.251584 -0.101856 0.260856 0.255383 0.250954 0.235403 0.253844 0.243153 0.231348 0.229387 0.251014 0.284063 0.261171 0.00000 -6.94064393e-01 -1.40127149e+00 -1.25885757e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7641 -3.5617 -3.1997 5.1025 -126.4890 -133.2431 -123.7194 1.8205 -2.2298 -2.5472 1.3282 -5.4260 4.0978 1.8205 -2.2298 -2.5472 -279.5513 -45.2635 -60.1085 -74.8356 9.2664 14.9664 -49.3152 -4.7827 -20.6239 20.8072 -8628.4113 -1442.6737 -934.4757 29.8887 -228.8296 25.8273 -171.8181 -103.8423 -135.2787 -1644.7498 -1551.0056 -382.2723 -66.6051 -70.7528 -25.2040 0 -1665.1927426 4.137E-9 4.732E-5 0.9874618,-4.0340618,3.0466,1.353523,-1.6577672,-1.8937995 C01 [X(C16H11Cl2N1O1)] -0.6940644 -1.4012715 -1.2588576 @ -0.000008914 -0.000012946 -0.000049345 -0.000079751 0.000037544 0.000000809 -0.000213115 0.000072010 -0.000021926 0.000168186 -0.000069016 -0.000015664 -0.000035516 -0.000037206 0.000005982 0.000022921 -0.000003971 0.000021000 0.000031759 0.000000543 -0.000046241 -0.000005357 0.000024431 -0.000003223 0.000000459 -0.000004367 0.000021808 -0.000034397 0.000023231 0.000034988 0.000019020 0.000007512 -0.000022104 0.000021786 0.000005954 -0.000015436 0.000017484 -0.000059626 -0.000073847 -0.000015917 -0.000025855 0.000013729 -0.000023502 0.000003701 0.000013656 0.000031174 0.000091114 0.000140780 0.000013644 -0.000003620 0.000023147 -0.000079289 -0.000013117 -0.000086035 -0.000051524 0.000029816 -0.000000837 0.000189247 -0.000060669 0.000028660 0.000012144 0.000003010 -0.000004271 -0.000002544 -0.000002670 -0.000008270 -0.000001032 0.000007036 0.000005853 0.000011963 -0.000011418 0.000011913 -0.000014089 -0.000001059 0.000001563 0.000001848 -0.000012479 0.000007714 -0.000004823 0.000008918 -0.000001369 0.000005212 -0.000009895 0.000003945 0.000006454 0.000003603 0.000002173 0.000006943 0.000012998 0.000016307 0.000009524 -0.000003508 -0.000005459 293.08329999999984 AuxInfo=1/0/N:15,14,12,11,19,17,7,18,9,20,8,13,5,16,10,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.2/rA:31ClClON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s5;s6;s7s8;s4s5;s8;s9;s10;s11;s12s14;s1s13;s13;s16;s17;s2s18s19;s5;s6;s7;s7;s11;s12;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000213913 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H11Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.08329999999984 0 1 AuxInfo=1/0/N:15,14,12,11,19,17,7,18,9,20,8,13,5,16,10,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.2/rA:31ClClON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s5;s6;s7s8;s4s5;s8;s9;s10;s11;s12s14;s1s13;s13;s16;s17;s2s18s19;s5;s6;s7;s7;s11;s12;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24291.inp" -scrdir="/scratch/" chk=000213913-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 000213913 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 35 35 16 14 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 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 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| 0.000325 0.000074 0.053554 0.017411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.161363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1645.3684174723 238 548 238 78 78 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 31 31 31 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 0 293.08329999999984 AuxInfo=1/0/N:15,14,12,11,19,17,7,18,9,20,8,13,5,16,10,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.2/rA:31ClClON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s5;s6;s7s8;s4s5;s8;s9;s10;s11;s12s14;s1s13;s13;s16;s17;s2s18s19;s5;s6;s7;s7;s11;s12;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.491418 0.000000 4.328840 8.325646 0.000000 2.991730 7.001066 1.434627 0.000000 4.792940 7.036929 2.452030 2.410271 0.000000 5.288386 8.429375 1.540741 2.420322 1.556716 0.000000 5.439879 7.160329 3.597531 3.558085 1.570094 2.508761 0.000000 5.889722 9.093871 2.516784 3.370845 2.442237 1.508994 2.427405 0.000000 5.939764 8.442690 3.491516 3.878313 2.440079 2.408283 1.520785 1.415849 0.000000 3.288256 6.140987 2.265242 1.328968 1.538492 2.399554 2.612992 3.329438 3.401103 0.000000 6.739389 10.380238 3.223514 4.306041 3.823672 2.624907 3.764850 1.410433 2.461471 4.562132 0.000000 6.824368 9.208017 4.710128 5.094028 3.824310 3.741398 2.639269 2.450072 1.410711 4.668749 2.854253 0.000000 2.849040 4.670935 3.680350 2.462066 2.645137 3.828559 3.296963 4.634583 4.379916 1.472889 5.898988 5.494670 0.000000 7.527690 11.009811 4.507843 5.421381 4.818631 3.874727 4.329528 2.429650 2.821447 5.566005 1.413827 2.461603 6.763774 0.000000 7.563644 10.477246 5.114669 5.748705 4.816881 4.304378 3.891977 2.807825 2.434420 5.607684 2.456799 1.415163 6.590426 1.417842 0.000000 1.812874 4.098732 4.460736 3.054786 3.972970 4.958089 4.529909 5.673795 5.445590 2.585170 6.807755 6.421176 1.428409 7.607456 7.436615 0.000000 4.135629 4.096595 4.720869 3.706042 2.998648 4.473730 3.357679 5.250783 4.747166 2.487457 6.621389 5.809083 1.429778 7.415685 7.067517 2.424581 0.000000 2.729989 2.785802 5.854435 4.453512 5.116985 6.258161 5.503217 6.944815 6.553264 3.867823 8.119152 7.434969 2.484586 8.843616 8.537581 1.409979 2.808638 0.000000 4.633408 2.794804 6.057642 4.929818 4.396391 5.877789 4.578123 6.600518 5.980602 3.805305 7.962085 6.909210 2.492005 8.678052 8.215887 2.824137 1.406445 2.453639 0.000000 4.054595 1.818058 6.513928 5.208280 5.268457 6.625724 5.506586 7.325577 6.766471 4.323130 8.611327 7.636497 2.852911 9.307954 8.873394 2.426742 2.416285 1.406062 1.407160 0.000000 5.421733 7.005677 3.155327 3.110692 1.104775 2.226664 2.221609 3.288959 3.289498 2.181445 4.633333 4.640623 2.974267 5.666653 5.667839 4.380017 2.927409 5.376027 4.263221 5.310041 0.000000 6.130050 9.131601 2.098480 3.160719 2.265657 1.101866 3.299690 2.214775 3.223218 3.208451 3.017936 4.493470 4.599441 4.339899 4.931983 5.774126 5.114799 7.049091 6.513176 7.345289 2.459947 0.000000 4.979671 6.342723 4.133809 3.737161 2.234136 3.355597 1.104938 3.249357 2.194582 2.684228 4.513791 2.965712 2.905751 4.926844 4.301583 3.960570 2.907165 4.779822 3.945402 4.758265 2.884218 4.254867 0.000000 6.400464 7.443056 4.457304 4.497029 2.214606 3.170207 1.107355 3.111317 2.176068 3.462671 4.377753 3.037691 3.994986 4.854892 4.314891 5.303492 3.678945 6.133113 4.783240 5.899701 2.369101 3.689146 1.777196 0.000000 7.005817 10.984706 3.180497 4.462002 4.347823 2.908935 4.608796 2.182426 3.454513 4.966181 1.095297 3.949432 6.384440 2.185922 3.452625 7.242198 7.206718 8.609168 8.578780 9.185434 5.073977 3.030147 5.393333 5.226106 0.000000 7.168164 8.966063 5.574689 5.758774 4.359501 4.592736 2.926465 3.448237 2.184999 5.153012 3.950254 1.096019 5.728018 3.454160 2.183240 6.607003 5.853981 7.455654 6.792319 7.526054 5.094566 5.368474 2.951984 3.128268 5.045419 0.000000 8.323769 12.036497 5.276385 6.270002 5.852966 4.789793 5.424148 3.426142 3.916862 6.546158 2.178246 3.449444 7.770603 1.095473 2.179304 8.552214 8.479796 9.808050 9.744726 10.333949 6.687902 5.146825 6.008705 5.931184 2.519194 4.352575 0.000000 8.382926 11.168122 6.177099 6.766338 5.851528 5.399223 4.804618 3.903615 3.429058 6.610067 3.445086 2.177897 7.504807 2.178240 1.095827 8.284646 7.939380 9.319180 9.011789 9.637643 6.690649 6.015211 5.092852 5.142954 4.353039 2.511262 2.501406 0.000000 5.022084 4.946264 4.694963 3.968527 2.579810 4.119006 2.869179 4.895727 4.359314 2.669151 6.303888 5.458956 2.178809 7.104171 6.745945 3.420832 1.093587 3.902113 2.151527 3.401033 2.231711 4.626954 2.681849 2.915053 6.914716 5.512487 8.185676 7.633556 0.000000 2.816690 2.922542 6.569571 5.141806 6.091292 7.129750 6.472613 7.775573 7.421178 4.755081 8.870231 8.235328 3.468339 9.559772 9.271411 2.173709 3.901213 1.092604 3.444904 2.179295 6.407900 7.941692 5.714807 7.155578 9.323137 8.248761 10.477554 10.011832 4.994704 0.000000 5.726001 2.935086 6.890107 5.863062 4.998164 6.533471 5.041822 7.229004 6.513717 4.666729 8.618879 7.386360 3.479193 9.292822 8.747993 3.917145 2.179331 3.444261 1.093011 2.179266 4.696987 7.086047 4.451262 5.013897 9.277223 7.169683 10.378174 9.507482 2.484391 4.349029 0.000000 C16H11Cl2NO 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 0 293.08329999999984 AuxInfo=1/0/N:15,14,12,11,19,17,7,18,9,20,8,13,5,16,10,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.2/rA:31ClClON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s5;s6;s7s8;s4s5;s8;s9;s10;s11;s12s14;s1s13;s13;s16;s17;s2s18s19;s5;s6;s7;s7;s11;s12;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5914715 0.1407887 0.1285916 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= 11325 NPrTT= 57067 LenC2= 9688 LenP2D= 31054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.76D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1664.94731084224 -1665.00475226063 -0.057441418389 -1665.12357780330 -0.118825542671 -1664.61830111102 0.505276692273 -1665.13293992571 -0.514638814684 -1665.19230185265 -0.059361926945 -1665.19243554520 -0.000133692544 -1665.19269424478 -0.000258699579 -1665.19272623137 -0.000031986589 -1665.19272986912 -0.000003637751 -1665.19268608227 0.000043786850 -1665.19268643200 -0.000000349734 -1665.19268606095 0.000000371047 -1665.19268665296 -0.000000592010 -1665.19268671123 -0.000000058271 -1665.19268671201 -0.000000000774 -1665.19268671207 -0.000000000060 -1665.19268671213 -0.000000000063 -1665.19268671212 0.000000000012 -1665.19268671 19 1.658924578016e+03 -7.210384363803e+03 2.240898681603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294730. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.30D-14 1.04D-09 XBig12= 6.89D+02 1.87D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.30D-14 1.04D-09 XBig12= 1.68D+02 2.51D+00. 93 vectors produced by pass 2 Test12= 1.30D-14 1.04D-09 XBig12= 8.67D-01 1.11D-01. 93 vectors produced by pass 3 Test12= 1.30D-14 1.04D-09 XBig12= 1.26D-03 4.15D-03. 83 vectors produced by pass 4 Test12= 1.30D-14 1.04D-09 XBig12= 3.53D-07 3.75D-05. 17 vectors produced by pass 5 Test12= 1.30D-14 1.04D-09 XBig12= 5.48D-11 8.64D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.04D-09 XBig12= 1.28D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 475 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.845 35.400 180.544 0.424 -2.277 134.097 526.616 134.105 418.520 17.681 -4.618 255.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2591.200S 2017-11-26T00:23:15.000+01:00 -100.71735 -100.70866 -18.81098 -14.05936 -9.98833 -9.98663 -9.96920 -9.95990 -9.95754 -9.94415 -9.94085 -9.94074 -9.93832 -9.92578 -9.92452 -9.92059 -9.91729 -9.91645 -9.91632 -9.91511 -9.19633 -9.18766 -7.02218 -7.01381 -7.00837 -7.00791 -6.99992 -6.99863 -1.00123 -0.84044 -0.80929 -0.80853 -0.79012 -0.76410 -0.75454 -0.70395 -0.69712 -0.68694 -0.67244 -0.64406 -0.58739 -0.58330 -0.56268 -0.54613 -0.53409 -0.52248 -0.48279 -0.47622 -0.45683 -0.44176 -0.43384 -0.42558 -0.42391 -0.41185 -0.40479 -0.39317 -0.38616 -0.38106 -0.37678 -0.36849 -0.35343 -0.34866 -0.34387 -0.34062 -0.32317 -0.31932 -0.31303 -0.30759 -0.30552 -0.29188 -0.28374 -0.27831 -0.25329 -0.24670 -0.24037 -0.23127 -0.22569 -0.20401 -0.09311 -0.06829 -0.05635 -0.04581 -0.04112 -0.02071 -0.00272 0.02937 0.05169 0.06787 0.07253 0.08388 0.08950 0.09765 0.11020 0.11266 0.12581 0.12758 0.13151 0.13839 0.14477 0.14926 0.15809 0.16718 0.18601 0.18867 0.19624 0.20524 0.21108 0.22292 0.22414 0.23537 0.24433 0.24969 0.25378 0.26344 0.26869 0.27535 0.29330 0.29997 0.30308 0.30718 0.31273 0.31789 0.32173 0.32739 0.33258 0.33518 0.33919 0.35413 0.35861 0.36223 0.36740 0.37412 0.38222 0.38433 0.39058 0.39227 0.39855 0.40538 0.41566 0.41764 0.42562 0.42921 0.43355 0.43662 0.45081 0.46036 0.46902 0.47277 0.49102 0.49680 0.50344 0.52124 0.53553 0.53745 0.55958 0.56252 0.56566 0.57533 0.59693 0.60938 0.61498 0.61842 0.62313 0.63711 0.66550 0.67401 0.67905 0.69775 0.70500 0.71512 0.72037 0.73181 0.74946 0.75498 0.77125 0.78607 0.83015 0.84079 0.86809 0.87639 0.90698 0.91541 0.93776 0.94790 0.95301 0.96722 0.97370 0.99056 0.99696 1.01363 1.02154 1.04034 1.06796 1.10156 1.11766 1.13465 1.14445 1.16144 1.18003 1.20854 1.22308 1.25184 1.28620 1.32293 1.33543 1.41037 1.44440 1.46456 1.47735 1.73600 5.86005 5.87893 5.89085 5.89536 5.90863 5.95011 8.78295 8.87605 22.25103 22.32911 22.48484 22.51311 22.54876 22.56828 22.57066 22.60169 22.62804 22.65642 22.67168 22.68136 22.68994 22.70904 22.75742 22.78386 31.48718 41.49523 217.68112 217.78890 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 Cl Cl O N 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 0.010630 -0.038130 -0.203306 0.014750 -0.324423 -0.323869 -0.550074 0.298964 0.274720 0.032312 -0.380331 -0.398006 0.525273 -0.229661 -0.224051 -0.317052 -0.354525 -0.216141 -0.251524 -0.101949 0.260791 0.255380 0.250922 0.235397 0.253854 0.243133 0.231344 0.229377 0.251003 0.284049 0.261144 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O N C C C C C C C C C C C C C C C C 0.010630 -0.038130 -0.203306 0.014750 -0.063632 -0.068489 -0.063755 0.298964 0.274720 0.032312 -0.126478 -0.154873 0.525273 0.001683 0.005326 -0.317052 -0.103522 0.067908 0.009620 -0.101949 0.00000 7.24649870e-01 -1.80939270e+00 4.80243981e-01 3.02845417e+02 3.53997742e+01 1.80544475e+02 4.23620602e-01 -2.27699060e+00 1.34096698e+02 -5.9388 -4.5523 0.0025 0.0026 0.0027 4.4929 12.4410 28.9575 58.5112 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3403 28.9269 58.5062 94.0343 114.2351 139.6293 162.7603 177.8091 203.6758 222.0968 258.7740 286.3229 305.5298 355.4912 379.0074 403.2212 440.1891 444.1881 465.6686 493.2822 504.4847 535.6272 552.4775 579.7596 615.7053 638.5276 660.5511 701.4449 716.0607 721.3402 758.5741 765.2600 788.4208 807.8957 816.3718 841.5212 851.5196 870.8472 880.0974 881.6344 932.2701 945.2586 947.3401 970.8706 991.3048 1016.2727 1023.1039 1035.9346 1066.1201 1091.4445 1093.1966 1146.8052 1159.1547 1172.1732 1175.2735 1186.4920 1222.8115 1226.3217 1244.1854 1264.3485 1270.5092 1296.1677 1302.0318 1307.2499 1348.3733 1379.1847 1392.9776 1449.7083 1461.4204 1465.5531 1478.3972 1506.7064 1555.3326 1588.5853 1598.7362 1618.7015 2989.3577 3020.9156 3049.5724 3065.9333 3125.5195 3135.9627 3148.1825 3157.7559 3165.2018 3180.0719 3183.6651 7.8127 8.2486 5.0579 5.7034 6.9126 6.9987 5.8157 10.3792 4.0769 8.5056 6.1087 6.5698 4.7725 7.3982 10.5100 3.6498 3.1645 3.6528 5.9467 5.0383 5.0745 5.5292 5.8250 4.8911 5.2151 5.8689 7.0637 5.0192 3.9484 2.7608 2.4471 3.0706 4.6646 3.6418 1.6853 4.4932 2.7254 1.3986 5.7591 1.6841 2.4066 1.7946 1.3645 2.2037 1.3282 3.2167 2.1799 2.5436 2.7811 2.5116 2.6266 1.3419 1.1809 1.0766 1.9555 1.5153 1.2885 1.5138 1.4491 1.3802 1.4689 2.2742 3.9609 1.4917 3.5520 6.2566 6.7922 2.4608 1.3380 2.3430 2.2223 9.1339 8.0587 6.9254 7.0076 7.0461 1.0641 1.0843 1.0993 1.0887 1.0861 1.0893 1.0951 1.0876 1.1005 1.0961 1.0941 0.0007 0.0041 0.0102 0.0297 0.0531 0.0804 0.0908 0.1933 0.0996 0.2472 0.2410 0.3173 0.2625 0.5509 0.8895 0.3496 0.3613 0.4246 0.7598 0.7223 0.7609 0.9346 1.0475 0.9686 1.1648 1.4098 1.8159 1.4550 1.1928 0.8464 0.8296 1.0595 1.7084 1.4005 0.6618 1.8747 1.1643 0.6249 2.6282 0.7713 1.2324 0.9448 0.7215 1.2239 0.7690 1.9574 1.3444 1.6083 1.8624 1.7628 1.8494 1.0398 0.9349 0.8716 1.5914 1.2569 1.1352 1.3413 1.3216 1.2999 1.3970 2.2511 3.9563 1.5020 3.8049 7.0118 7.7651 3.0472 1.6837 2.9650 2.8618 12.2170 11.4858 10.2971 10.5530 10.8775 5.6024 5.8301 6.0232 6.0294 6.2512 6.3118 6.3948 6.3899 6.4960 6.5309 6.5335 0.1173 0.1674 0.1422 0.4672 3.4698 1.0342 0.0491 2.1933 1.9950 1.0716 3.1311 2.0899 1.5623 0.5701 6.1660 5.7385 4.8478 7.4624 12.3050 23.4601 15.7918 0.9588 4.3833 13.2652 2.0587 1.9956 3.3428 21.8795 4.8966 29.7477 25.3770 55.7481 29.6816 38.3676 37.7327 29.2726 12.6318 19.6095 57.9520 7.2447 1.2363 1.2032 1.2671 22.1919 0.1467 21.0212 2.6082 6.7692 14.3660 2.6736 47.2242 6.2125 6.3235 0.9094 4.1967 4.1773 3.4819 0.8806 3.1728 7.7785 5.6337 2.7194 49.8439 9.3906 21.1507 5.8784 2.8544 4.5430 1.0926 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