Gaussian 09 GINC-KIMIK2123 CBGUSER 000029379 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 267.64829999999984 0 1 AuxInfo=1/0/N:18,17,14,13,20,16,8,11,5,7,15,10,19,6,9,12,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37ClNNCCC3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s5;s4;s6s8;s3s7;s3s9;s6;s10;s9;s12;s13;s14s17;s1s15;s16s19;s4;s5;s5;s7;s7;s8;s8;s11;s11;s3;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26656.inp" -scrdir="/scratch/" chk=000029379.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029379 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 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 3 2 2 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 19 4 5 7 11 12 30 6 9 21 8 22 23 10 13 11 24 25 10 26 27 12 15 14 28 29 16 17 31 18 32 19 33 20 34 18 35 36 20 37 1.7208 1.4787 1.4653 1.4677 1.4531 1.3887 1.0148 1.5299 1.5353 1.0994 1.5296 1.0974 1.0976 1.4063 1.406 1.5306 1.0987 1.0971 1.5055 1.0977 1.0965 1.4166 1.4112 1.4021 1.0959 1.0968 1.4109 1.3943 1.0874 1.3943 1.0872 1.394 1.0875 1.3932 1.0891 1.3921 1.086 1.0861 1.3859 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 11 11 12 2 2 2 6 6 9 2 2 2 8 8 22 4 4 10 2 2 2 11 11 24 5 5 5 10 10 26 4 4 12 6 6 8 3 3 3 7 7 28 3 3 9 6 6 17 10 10 18 9 9 19 12 12 20 13 13 18 14 14 17 1 1 15 16 16 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 7 7 12 30 30 6 9 21 9 21 21 8 22 23 22 23 23 10 13 13 11 24 25 24 25 25 10 26 27 26 27 27 12 15 15 8 14 14 7 28 29 28 29 29 9 16 16 17 31 31 18 32 32 19 33 33 20 34 34 18 35 35 17 36 36 15 20 20 19 37 37 112.0937 115.5089 111.5254 126.1773 116.5996 116.9838 111.5286 113.8758 106.6403 115.2959 102.1722 106.0724 110.2649 110.7137 110.9118 107.8299 110.2769 106.7411 120.7203 120.0373 119.2383 113.7682 111.2327 107.2616 109.567 108.0844 106.6024 113.5667 109.0942 108.7963 107.7564 109.7975 107.6636 120.226 120.99 118.7758 120.7468 119.6313 119.5263 112.4163 110.7572 107.2827 112.1505 108.2239 105.624 124.3831 117.0781 118.3928 120.6044 120.2831 119.1114 120.5278 120.2366 119.2338 121.4768 120.3488 118.1736 121.8207 119.9005 118.2589 119.9789 119.9846 120.0364 120.0162 119.9717 120.0105 120.0971 120.0839 119.8185 119.6234 119.2933 121.0718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 12 12 12 30 30 30 11 11 30 30 2 2 9 9 21 21 2 2 6 6 21 21 2 2 2 22 22 22 23 23 23 4 4 13 13 4 4 10 10 2 2 2 24 24 24 25 25 25 5 5 26 26 27 27 4 4 15 15 4 4 12 12 6 6 8 8 3 3 9 9 6 6 31 31 10 10 32 32 9 9 33 33 12 12 34 34 13 13 35 35 1 1 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 6 9 21 6 9 21 8 22 23 8 22 23 11 24 25 11 24 25 7 28 29 7 28 29 9 16 9 16 10 13 10 13 10 13 12 15 12 15 12 15 10 26 27 10 26 27 10 26 27 8 14 8 14 17 31 17 31 3 28 29 3 28 29 3 28 29 6 14 6 14 6 14 3 16 3 16 19 33 19 33 18 32 18 32 20 34 20 34 18 35 18 35 17 36 17 36 1 20 1 20 19 37 19 37 14 36 14 36 16 37 16 37 52.0287 -80.5762 162.7899 -178.7395 48.6556 -67.9783 -64.5827 176.1708 57.8665 164.1377 44.8912 -73.4132 34.965 -89.3473 154.4388 164.4739 40.1616 -76.0523 34.2368 -92.0989 153.0943 -139.9459 93.7184 -21.0884 16.5313 -158.9956 -169.3058 15.1673 -21.6818 159.0542 110.2076 -69.0564 -135.2606 45.4754 -69.8479 111.2021 159.3793 -19.5708 47.1159 -131.8341 44.4956 -75.709 167.0972 165.4805 45.2759 -71.9179 -78.3261 161.4693 44.2755 4.3954 -179.176 -176.3348 0.0938 178.8342 -0.787 -0.4407 179.9381 -83.0379 42.5429 158.6577 42.167 167.7479 -76.1373 157.9565 -76.4626 39.6522 -15.6048 167.9629 105.354 -71.0783 -137.6524 45.9153 9.0443 -175.4832 -171.9826 3.4899 176.0754 -3.6166 -2.8895 177.4185 0.4026 -179.1154 176.8752 -2.6429 174.015 -4.3342 -1.7892 179.8617 0.2918 -179.7586 179.9174 -0.133 -0.5566 179.9088 178.9662 -0.5683 -179.3303 0.4277 0.3682 -179.8738 -0.6727 -179.4557 177.7026 -1.0804 0.208 179.7424 -179.7415 -0.2072 -178.8739 -0.113 1.3681 -179.871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 11429 LenP2D= 37390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.33D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00516 0.00872 0.01018 0.01101 0.01204 0.01255 0.01440 0.01558 0.01672 0.01914 0.02042 0.02065 0.02078 0.02083 0.02095 0.02114 0.02168 0.02175 0.02183 0.02204 0.02217 0.02236 0.02791 0.03175 0.03720 0.04378 0.04844 0.05331 0.05562 0.05599 0.05720 0.06051 0.06270 0.07447 0.07594 0.08992 0.09230 0.09324 0.09414 0.09641 0.10712 0.12013 0.12959 0.14405 0.15301 0.15847 0.15988 0.15995 0.15999 0.16000 0.16001 0.16016 0.18836 0.19288 0.20307 0.21940 0.22019 0.22560 0.22578 0.23562 0.23606 0.24636 0.24676 0.24998 0.27349 0.27599 0.28274 0.28848 0.29328 0.30309 0.32145 0.33743 0.33855 0.33949 0.33973 0.33995 0.34027 0.34070 0.34132 0.34262 0.34394 0.34464 0.34941 0.35106 0.35123 0.35144 0.35218 0.35272 0.35392 0.37184 0.39699 0.40382 0.40853 0.41515 0.43333 0.44517 0.45107 0.45435 0.45730 0.45903 0.46030 0.46685 0.47303 0.51193 RFO step: Lambda=-2.85753635D-07. 1 2 3 0.00119648 0.00000202 0.00000000 0.00000743 0.00000712 0.00000712 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 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 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 3.46072 2.83219 2.80127 2.80548 2.81161 2.66604 1.92956 2.88797 2.91804 2.09416 2.90485 2.09008 2.11285 2.68221 2.68022 2.91179 2.11293 2.09261 2.87477 2.09363 2.09233 2.70958 2.67007 2.68177 2.09393 2.09381 2.69072 2.66303 2.07286 2.66400 2.07388 2.65860 2.06755 2.66419 2.07362 2.67512 2.07021 2.07074 2.65868 2.06725 1.96736 1.97672 1.95415 2.16998 2.00260 2.00260 1.94037 1.96768 1.85219 1.98344 1.86581 1.84354 1.90940 1.88449 1.95368 1.91809 1.92687 1.87040 2.13182 2.06849 2.08288 1.96779 1.96194 1.87680 1.88835 1.89624 1.86929 1.94959 1.89189 1.92284 1.90207 1.92544 1.86982 2.05826 2.14319 2.08156 2.10459 2.07922 2.09907 1.97726 1.94609 1.88213 1.90553 1.88167 1.86665 2.11558 2.08813 2.07902 2.11517 2.07752 2.09046 2.11657 2.07572 2.09089 2.09722 2.08758 2.09726 2.11545 2.08702 2.08062 2.08663 2.09638 2.10017 2.08588 2.09796 2.09935 2.08208 2.07982 2.12116 2.07014 2.10562 2.10726 0.82588 -1.42477 2.84844 3.06713 0.81648 -1.19349 -1.16369 3.03248 0.97786 2.86654 0.77952 -1.27510 0.74702 -1.39318 2.83684 2.99506 0.85487 -1.19830 0.19543 -1.96250 2.27643 -2.43610 1.68915 -0.35510 0.70090 -2.47348 -2.95075 0.15805 -0.25566 2.88267 1.98657 -1.15829 -2.26981 0.86852 -1.29830 1.86331 2.75671 -0.36486 0.71687 -2.40470 0.87123 -1.22467 3.01768 2.93744 0.84154 -1.19929 -1.28622 2.90107 0.86024 0.02677 -3.14098 -3.11153 0.00390 -3.13808 0.01214 0.00035 -3.13262 -1.38299 0.79701 2.81893 0.79790 2.97790 -1.28336 2.82164 -1.28155 0.74038 -0.33246 2.83559 1.75745 -1.35768 -2.47744 0.69061 0.04785 -3.06112 -3.11303 0.06118 3.08055 -0.01017 -0.04077 -3.13149 -0.00457 3.13788 3.11094 -0.02979 -3.14119 0.01593 -0.03170 3.12542 -0.00402 3.13993 3.12888 -0.01035 0.00092 3.14055 -3.14154 -0.00191 -3.13525 -0.01062 -0.04481 3.07981 -0.01876 -3.14110 3.10736 -0.01498 0.00337 -3.13626 -3.14059 0.00296 -3.11806 0.00426 0.04048 -3.12038 0.00012 -0.00002 0.00002 0.00001 -0.00010 -0.00006 0.00000 -0.00002 0.00010 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00005 -0.00004 0.00002 0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00007 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00079 -0.00021 0.00000 -0.00014 -0.00006 0.00077 -0.00033 0.00029 -0.00009 0.00003 0.00011 -0.00024 -0.00010 0.00005 -0.00003 -0.00001 0.00054 0.00004 -0.00007 -0.00035 -0.00025 0.00007 0.00002 0.00038 -0.00017 0.00011 -0.00010 -0.00023 -0.00058 0.00058 0.00000 0.00017 -0.00013 -0.00004 -0.00022 0.00020 0.00035 0.00020 -0.00081 0.00027 -0.00027 0.00028 -0.00001 0.00014 -0.00020 0.00006 0.00016 -0.00016 0.00001 0.00016 -0.00017 -0.00001 -0.00009 -0.00002 0.00011 -0.00012 0.00003 0.00010 -0.00003 -0.00006 0.00009 0.00010 0.00019 -0.00028 0.00021 0.00008 -0.00029 0.00066 0.00091 0.00139 0.00027 0.00052 0.00101 0.00008 -0.00018 -0.00001 0.00036 0.00011 0.00027 -0.00021 -0.00019 -0.00025 -0.00046 -0.00043 -0.00049 -0.00203 -0.00228 -0.00294 -0.00686 -0.00711 -0.00777 0.00098 0.00076 0.00574 0.00552 -0.00053 -0.00070 -0.00075 -0.00092 -0.00070 -0.00087 -0.00066 -0.00029 -0.00033 0.00005 -0.00102 -0.00065 -0.00121 -0.00161 -0.00145 -0.00107 -0.00147 -0.00131 -0.00127 -0.00167 -0.00151 -0.00049 -0.00027 -0.00031 -0.00009 0.00026 0.00023 0.00009 0.00006 0.00143 0.00168 0.00167 0.00159 0.00185 0.00184 0.00135 0.00161 0.00160 0.00137 0.00115 0.00193 0.00171 0.00166 0.00144 0.00049 0.00070 0.00014 0.00035 -0.00045 -0.00005 -0.00006 0.00033 -0.00001 -0.00001 0.00022 0.00021 -0.00006 0.00008 -0.00028 -0.00014 0.00002 -0.00010 0.00004 -0.00008 0.00011 0.00003 0.00012 0.00004 -0.00040 -0.00030 -0.00080 -0.00071 -0.00008 0.00009 -0.00022 -0.00005 -0.00012 -0.00004 0.00000 0.00008 0.00047 0.00030 0.00038 0.00021 3.46037 2.83212 2.80124 2.80551 2.81129 2.66591 1.92954 2.88774 2.91851 2.09409 2.90484 2.09015 2.11307 2.68225 2.68027 2.91180 2.11313 2.09263 2.87484 2.09367 2.09246 2.70982 2.66982 2.68183 2.09410 2.09399 2.69073 2.66306 2.07293 2.66401 2.07396 2.65881 2.06765 2.66418 2.07364 2.67524 2.07024 2.07077 2.65884 2.06735 1.96738 1.97666 1.95389 2.17078 2.00311 2.00339 1.94017 1.96769 1.85205 1.98339 1.86658 1.84320 1.90969 1.88440 1.95371 1.91821 1.92662 1.87030 2.13187 2.06845 2.08286 1.96833 1.96198 1.87672 1.88799 1.89599 1.86935 1.94961 1.89227 1.92267 1.90218 1.92534 1.86958 2.05768 2.14377 2.08156 2.10476 2.07910 2.09904 1.97704 1.94629 1.88247 1.90573 1.88086 1.86692 2.11531 2.08841 2.07901 2.11531 2.07732 2.09052 2.11673 2.07556 2.09090 2.09738 2.08741 2.09725 2.11535 2.08700 2.08073 2.08651 2.09641 2.10027 2.08584 2.09790 2.09944 2.08218 2.08001 2.12088 2.07035 2.10571 2.10697 0.82655 -1.42386 2.84984 3.06741 0.81700 -1.19249 -1.16361 3.03230 0.97785 2.86690 0.77963 -1.27483 0.74680 -1.39337 2.83659 2.99461 0.85444 -1.19879 0.19341 -1.96479 2.27349 -2.44296 1.68203 -0.36287 0.70188 -2.47272 -2.94501 0.16358 -0.25619 2.88197 1.98582 -1.15921 -2.27051 0.86765 -1.29896 1.86302 2.75638 -0.36482 0.71585 -2.40535 0.87002 -1.22627 3.01624 2.93637 0.84007 -1.20061 -1.28749 2.89940 0.85872 0.02628 -3.14125 -3.11185 0.00381 -3.13782 0.01237 0.00044 -3.13256 -1.38156 0.79869 2.82061 0.79949 2.97975 -1.28152 2.82299 -1.27994 0.74197 -0.33109 2.83674 1.75939 -1.35597 -2.47578 0.69205 0.04835 -3.06041 -3.11289 0.06154 3.08010 -0.01022 -0.04084 -3.13116 -0.00458 3.13787 3.11116 -0.02958 -3.14125 0.01601 -0.03198 3.12528 -0.00401 3.13983 3.12892 -0.01042 0.00103 3.14059 -3.14142 -0.00187 -3.13564 -0.01093 -0.04561 3.07910 -0.01884 -3.14101 3.10714 -0.01503 0.00325 -3.13630 -3.14059 0.00304 -3.11759 0.00456 0.04086 -3.12017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000020 0.009510 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.540851e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 19 4 5 7 11 12 30 6 9 21 8 22 23 10 13 11 24 25 10 26 27 12 15 14 28 29 16 17 31 18 32 19 33 20 34 18 35 36 20 37 1.8313 1.4987 1.4824 1.4846 1.4878 1.4108 1.0211 1.5282 1.5442 1.1082 1.5372 1.106 1.1181 1.4194 1.4183 1.5409 1.1181 1.1074 1.5213 1.1079 1.1072 1.4338 1.4129 1.4191 1.1081 1.108 1.4239 1.4092 1.0969 1.4097 1.0974 1.4069 1.0941 1.4098 1.0973 1.4156 1.0955 1.0958 1.4069 1.0939 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 4 4 5 11 11 12 2 2 2 6 6 9 2 2 2 8 8 22 4 4 10 2 2 2 11 11 24 5 5 5 10 10 26 4 4 12 6 6 8 3 3 3 7 7 28 3 3 9 6 6 17 10 10 18 9 9 19 12 12 20 13 13 18 14 14 17 1 1 15 16 16 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 7 7 12 30 30 6 9 21 9 21 21 8 22 23 22 23 23 10 13 13 11 24 25 24 25 25 10 26 27 26 27 27 12 15 15 8 14 14 7 28 29 28 29 29 9 16 16 17 31 31 18 32 32 19 33 33 20 34 34 18 35 35 17 36 36 15 20 20 19 37 37 112.7213 113.2577 111.9644 124.3309 114.7406 114.7403 111.1752 112.74 106.1228 113.6429 106.9032 105.627 109.4004 107.9733 111.9378 109.8986 110.4012 107.166 122.1443 118.5155 119.34 112.746 112.4108 107.5326 108.1942 108.6465 107.1022 111.7036 108.3974 110.1708 108.9805 110.3197 107.1327 117.9296 122.7958 119.2649 120.5841 119.1308 120.2681 113.2885 111.5026 107.8379 109.1786 107.8119 106.951 121.2137 119.6409 119.1192 121.1906 119.033 119.7746 121.2707 118.9301 119.7992 120.1619 119.6095 120.1641 121.2061 119.5772 119.2108 119.5552 120.1138 120.3308 119.5119 120.2042 120.2838 119.2943 119.165 121.5337 118.6103 120.6434 120.737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 12 12 12 30 30 30 11 11 30 30 2 2 9 9 21 21 2 2 6 6 21 21 2 2 2 22 22 22 23 23 23 4 4 13 13 4 4 10 10 2 2 2 24 24 24 25 25 25 5 5 26 26 27 27 4 4 15 15 4 4 12 12 6 6 8 8 3 3 9 9 6 6 31 31 10 10 32 32 9 9 33 33 12 12 34 34 13 13 35 35 1 1 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 6 9 21 6 9 21 8 22 23 8 22 23 11 24 25 11 24 25 7 28 29 7 28 29 9 16 9 16 10 13 10 13 10 13 12 15 12 15 12 15 10 26 27 10 26 27 10 26 27 8 14 8 14 17 31 17 31 3 28 29 3 28 29 3 28 29 6 14 6 14 6 14 3 16 3 16 19 33 19 33 18 32 18 32 20 34 20 34 18 35 18 35 17 36 17 36 1 20 1 20 19 37 19 37 14 36 14 36 16 37 16 47.3197 -81.6334 163.2038 175.7337 46.7806 -68.3822 -66.6743 173.7481 56.0274 164.2405 44.663 -73.0578 42.8008 -79.8233 162.5387 171.6044 48.9803 -68.6576 11.1974 -112.4431 130.4299 -139.5785 96.781 -20.346 40.1586 -141.7202 -169.0654 9.0558 -14.6483 165.1647 113.822 -66.3649 -130.0505 49.7626 -74.3873 106.7598 157.9479 -20.905 41.0737 -137.7792 49.9178 -70.1683 172.9006 168.3027 48.2166 -68.7145 -73.6948 166.2192 49.288 1.534 -179.9649 -178.2776 0.2235 -179.7985 0.6958 0.02 -179.4858 -79.2396 45.6654 161.513 45.7164 170.6214 -73.531 161.6679 -73.4272 42.4204 -19.0486 162.4674 100.6946 -77.7894 -141.9467 39.5693 2.7417 -175.3891 -178.3636 3.5055 176.5022 -0.5829 -2.336 -179.4211 -0.2621 179.7871 178.2438 -1.707 -179.9768 0.9126 -1.8161 179.0734 -0.2306 179.905 179.2715 -0.5929 0.0527 179.9403 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.64829999999984 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3.854028 2.914287 5.226177 1.433846 4.970125 2.563526 0.000000 5.501602 3.797100 4.934938 2.533117 4.262180 1.418311 5.010529 3.850094 3.181033 2.449285 5.203131 4.353247 0.000000 6.617829 4.262662 6.759378 3.868450 3.840389 2.447370 5.736487 2.550392 4.818572 1.419129 6.545039 6.197998 2.805167 0.000000 2.802563 3.551519 3.755440 2.596991 3.746884 2.967173 4.064572 4.356231 1.412939 3.813735 4.475680 2.456229 3.342466 4.742904 0.000000 4.110231 4.546801 2.450455 3.861900 5.292610 4.997044 4.125876 6.383951 2.463802 6.096178 3.762310 1.423868 5.318516 7.236995 2.818493 0.000000 6.103409 4.947265 6.344092 3.843865 5.150067 2.463268 6.272239 4.364644 4.489701 2.843776 6.565409 5.719285 1.409213 2.440781 4.383382 6.599704 0.000000 6.637704 5.135673 7.142787 4.369505 4.980115 2.842068 6.579150 3.854319 5.173622 2.465402 7.146311 6.521674 2.440873 1.409730 4.992065 7.463675 1.415613 0.000000 1.831334 4.764089 4.231969 3.880151 4.951228 4.350565 4.975337 5.683588 2.444017 5.196237 5.225560 2.821404 4.540555 6.044904 1.406869 2.422108 5.500827 6.187342 0.000000 2.800785 5.195309 3.748199 4.394569 5.638174 5.209919 5.030873 6.592290 2.852724 6.203771 4.963805 2.468838 5.405918 7.184477 2.455416 1.409827 6.514665 7.330095 1.406910 0.000000 6.101913 2.096831 2.566119 1.108181 3.383765 2.132705 2.765643 3.836504 2.129415 3.316285 2.552953 2.650837 2.712705 4.485200 3.350920 4.010452 4.065409 4.792982 4.491225 4.770885 0.000000 6.963187 2.105360 4.940976 3.417832 1.106024 3.909599 2.569310 2.177966 4.122506 3.477023 4.071776 4.834570 5.326822 4.698651 4.695602 5.928135 6.192625 5.930890 5.792031 6.360117 4.187509 0.000000 5.201326 2.164698 4.528048 2.744020 1.118074 3.118222 2.857951 2.193457 2.949308 2.908928 4.205295 3.924022 4.412701 4.120304 3.109177 4.820965 5.292920 5.172455 4.169612 4.942622 3.789561 1.789786 0.000000 5.997903 2.172532 2.666524 2.953786 2.677862 4.282748 1.118114 4.171713 2.814651 4.744335 2.168015 2.698009 5.435858 6.148126 3.740674 3.626141 6.695266 6.999530 4.425737 4.411568 3.437538 2.754280 2.637973 0.000000 7.596106 2.102562 3.443372 3.404829 2.752771 4.591510 1.107361 4.014652 3.987925 4.831836 2.166003 3.991715 5.841714 6.215732 5.096652 5.150407 7.026521 7.187348 6.015133 6.068779 3.623439 2.416719 3.343952 1.790154 0.000000 7.690914 2.779130 5.958804 3.529147 2.159943 3.137744 4.023328 1.107903 4.793831 2.153608 5.141484 5.851809 4.367584 2.966583 5.300738 7.112909 4.822636 4.252136 6.653233 7.471483 4.124569 2.419137 3.086451 4.620511 4.013554 0.000000 6.730626 3.425470 6.474494 3.953216 2.182339 3.387507 4.621405 1.107213 4.776773 2.170247 5.927403 5.997207 4.567283 2.736471 4.814338 7.031061 4.866112 4.114846 6.046530 7.068612 4.866608 2.577967 2.467337 4.824456 4.786665 1.782160 0.000000 7.654942 2.666819 2.156396 2.910046 4.107616 4.205751 2.173430 4.978796 3.573750 5.053288 1.108058 3.251371 4.967642 6.342045 4.981230 4.540539 6.273295 6.871060 5.877376 5.719636 2.277155 4.386120 4.688778 3.081824 2.583113 4.956960 6.019113 0.000000 7.776196 3.427523 2.109808 3.950721 4.606331 5.429249 2.155541 5.845027 4.078142 6.194898 1.107994 3.308047 6.310481 7.579536 5.388353 4.260941 7.671747 8.231800 5.987459 5.543237 3.646739 4.620885 4.957622 2.563932 2.359990 5.934909 6.745245 1.780824 0.000000 6.544681 4.204943 1.021078 3.898826 5.435262 5.340492 3.351705 6.585275 3.355512 6.473215 2.127882 2.058818 5.805509 7.756912 4.511289 2.566758 7.209868 8.083528 4.739746 3.970680 3.484952 5.841194 5.460997 3.381076 4.134960 6.950902 7.478250 2.745386 2.285040 0.000000 5.397714 4.147817 4.500086 2.707606 4.872377 2.173677 5.127845 4.725833 3.037190 3.438887 5.016122 3.944727 1.096908 3.902032 3.309457 4.802451 2.173550 3.435357 4.309591 4.964309 2.577775 5.922105 4.966089 5.526017 6.050408 5.231744 5.507566 4.783098 6.097360 5.252689 0.000000 7.303336 4.887166 7.633785 4.750382 4.201773 3.437458 6.339726 2.739888 5.709105 2.173730 7.296602 7.090253 3.902607 1.097449 5.583708 8.126123 3.436073 2.174727 6.856961 8.038428 5.419311 4.883433 4.498961 6.727006 6.680304 3.006542 2.551947 7.109615 8.280752 8.646243 4.999459 0.000000 2.926595 3.732704 4.645612 2.811404 3.623288 2.610765 4.563185 3.873216 2.172802 3.181379 5.170674 3.448927 2.949984 3.899669 1.094100 3.912056 3.727418 4.143435 2.173298 3.441860 3.692191 4.643815 2.983529 4.340237 5.507762 4.885981 4.183751 5.552666 6.142535 5.478483 3.220542 4.691685 0.000000 4.968595 5.301076 2.677124 4.734432 6.140992 5.966460 4.635872 7.315186 3.458782 7.091122 4.021221 2.184928 6.270424 8.266577 3.915738 1.097313 7.577359 8.488565 3.415663 2.168335 4.724239 6.669214 5.724733 4.131691 5.567754 7.977305 7.994752 4.828139 4.267390 2.355526 5.671164 9.160702 5.009347 0.000000 6.453733 5.920059 6.963591 4.708979 6.210210 3.453105 7.180648 5.460100 5.204127 3.939262 7.322521 6.327211 2.176037 3.436900 5.028761 7.088529 1.095509 2.184125 5.981603 6.943046 4.787251 7.263413 6.312080 7.594433 7.978164 5.894639 5.942830 6.993640 8.423890 7.750665 2.503587 4.345817 4.431784 8.023351 0.000000 7.331446 6.199943 8.227095 5.465263 5.958571 3.937835 7.654858 4.727270 6.233172 3.455841 8.235265 7.584693 3.436745 2.177701 5.953413 8.478330 2.183851 1.095787 7.075018 8.264360 5.865733 6.863841 6.131476 8.068561 8.230240 5.053384 4.827125 7.932449 9.318907 9.158538 4.344552 2.506399 5.045981 9.510177 2.521425 0.000000 2.933439 6.264031 4.629591 5.488002 6.659008 6.268695 6.014951 7.627215 3.946578 7.242835 5.895693 3.461090 6.386381 8.170991 3.446197 2.180937 7.428900 8.263434 2.179299 1.093942 5.835696 7.338277 5.901867 5.319128 7.019673 8.530178 8.044961 6.687514 6.367227 4.674807 5.897826 9.009087 4.343417 2.503012 7.776516 9.153172 0.000000 0.3727087 0.2804985 0.1954616 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= 236 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 11407 LenP2D= 37235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.99D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1226.12296740152 -1226.22698466884 -0.104017267326 -1226.41199278258 -0.185008113734 -1226.40964379151 0.002348991069 -1226.41803399792 -0.008390206413 -1226.42059820980 -0.002564211881 -1226.42063377213 -0.000035562326 -1226.42063809843 -0.000004326305 -1226.42115430699 -0.000516208562 -1226.42115532021 -0.000001013216 -1226.42115496140 0.000000358813 -1226.42115609153 -0.000001130129 -1226.42115610604 -0.000000014518 -1226.42115610735 -0.000000001306 -1226.42115610749 -0.000000000139 -1226.42115610750 -0.000000000008 -1226.42115610753 -0.000000000029 -1226.42115611 17 1.222215292695e+03 -6.186417253461e+03 2.081982256342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654942. IVT= 197704 IEndB= 197704 NGot= 4160749568 MDV= 3728268959 LenX= 3728268959 LenY= 3728209954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.12476308e-01 1.44806693e+00 -2.47146392e-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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006494193 -0.044719016 0.020943430 -0.009809504 0.002575362 -0.001210445 0.002772994 -0.000326967 -0.009280985 -0.003957919 0.001095357 -0.012720705 -0.009051985 0.000558575 -0.000342024 0.010454349 0.001750168 0.007268288 -0.004388278 0.005892559 -0.006602872 0.002134003 -0.000210310 0.002333237 -0.012041505 -0.007353866 0.005389087 0.002591744 0.005008819 0.003521156 0.001421682 0.002635238 0.001024182 0.007750984 0.002416642 0.004442054 0.006599547 0.001252969 -0.002508581 -0.004605936 -0.000784457 0.002146865 -0.005217983 0.005192246 -0.000316336 0.007050239 -0.002991009 -0.001461148 0.001811413 -0.006458696 -0.011363616 -0.012920747 -0.004182548 0.004103519 -0.002390836 0.027996814 -0.010549195 0.015938947 -0.000450033 -0.004731352 0.005124605 0.004384396 -0.004982613 0.003308002 0.006559408 0.000226816 0.006818685 -0.009380066 0.006849413 0.010310725 -0.003803729 0.005611386 -0.001802877 0.007309126 0.002562858 -0.003073061 0.005821117 0.000392405 -0.003699440 -0.001419039 0.006505643 -0.009738914 0.004057577 -0.003125059 0.004064204 0.005260372 0.001366679 0.003535441 -0.000941369 -0.000209565 0.005712287 -0.000062231 -0.003579226 -0.003329552 0.001923898 0.005865253 -0.006224747 0.000370670 -0.001474486 0.004690870 0.002982499 -0.001702990 -0.001147207 -0.003977840 -0.005206454 -0.005902592 -0.003499583 0.000031061 0.003706555 -0.004483053 0.000784321 0.044719016 0.007608121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1226.43564034357 -1226.43565664100 -0.000016297435 -1226.43565651620 0.000000124803 -1226.43565673671 -0.000000220507 -1226.43565675174 -0.000000015031 -1226.43565675657 -0.000000004830 -1226.43565675684 -0.000000000267 -1226.43565675685 -0.000000000016 -1226.43565675683 0.000000000028 -1226.43565676 9 1.221160415114e+03 -6.154093573022e+03 2.066411099218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654942. IVT= 197704 IEndB= 197704 NGot= 4160749568 MDV= 3728268959 LenX= 3728268959 LenY= 3728209954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.76730 -0.42853 -0.66645 0.14743 -0.04284 0.05664 0.03181 -0.10335 -0.61829 -1.10618 0.54655 -0.12090 0.51029 -0.45451 0.11737 -0.95201 -0.26074 -0.76725 -0.61820 0.04840 1.04474 -0.31985 -0.14581 -0.51602 0.39777 -0.97022 -0.04958 -2.54632 0.39220 0.90845 0.98343 0.04180 -0.18735 0.97238 -0.59986 2.60259 -0.15814 -1.95869 0.71403 -0.32815 -0.41104 0.21494 -0.00456 0.08883 -0.06567 -0.28113 -0.08235 0.05474 0.03906 0.02473 -0.08468 -0.02572 0.01664 -0.11216 -0.02149 0.01607 -0.03956 0.05084 0.06973 -0.03352 -0.03419 -0.06855 0.00639 -0.06064 0.00230 -0.05744 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22403 0.97451 1.01043 1.08537 0.92937 1.80290 1.78634 1.79842 0.22742 0.22878 0.22821 0.92389 0.71227 0.86207 0.97234 0.66612 0.90717 1.15942 0.83077 0.82988 0.77636 1.01897 1.02486 0.96092 0.19639 0.18371 0.08358 1.15910 0.83123 0.81043 0.75798 1.03718 0.93051 1.14186 0.24617 0.10461 0.39603 1.17431 0.81384 0.72084 0.71762 0.88253 0.83267 0.89829 0.02920 0.07194 0.17572 1.17432 0.81417 0.72918 0.64865 0.87730 0.94087 0.81658 0.08516 0.23920 0.09861 1.17435 0.81375 0.74790 0.44982 0.87807 0.84311 0.87313 -0.08303 0.07344 -0.00720 1.17432 0.81421 0.73229 0.62411 0.82932 0.91422 0.89148 0.10230 0.18549 0.11913 1.17424 0.81413 0.72264 0.65659 0.87943 0.90754 0.89820 0.12427 0.18725 0.17765 1.17434 0.81386 0.74806 0.39121 0.88384 0.88203 0.83001 -0.13611 -0.04052 0.12625 1.17438 0.81382 0.75220 0.43797 0.89625 0.83165 0.85519 -0.10948 0.07399 0.02626 1.17432 0.81421 0.73065 0.64425 0.91468 0.81363 0.90012 0.19624 0.12220 0.14360 1.17439 0.81392 0.76160 0.35280 0.94093 0.83228 0.79739 -0.10810 0.01976 0.14246 1.17437 0.81399 0.75141 0.54433 0.90839 0.83666 0.87283 0.12555 0.14220 0.20446 1.17438 0.81401 0.75006 0.55912 0.89835 0.84058 0.87756 0.14782 0.15117 0.17753 1.17435 0.81391 0.74949 0.56205 0.93805 0.88688 0.80039 0.12939 0.05956 0.20973 1.17432 0.81409 0.74424 0.55564 0.90833 0.89741 0.82510 0.14218 0.10647 0.25342 1.17440 0.81414 0.75310 0.53380 0.88965 0.84438 0.87447 0.01955 0.19875 0.15357 1.17441 0.81414 0.75393 0.53925 0.90650 0.83818 0.86049 0.13865 0.16254 0.06020 1.17445 0.81397 0.74096 0.68068 0.94653 0.76418 0.83310 0.00018 0.01014 0.19414 1.17438 0.81408 0.75282 0.53097 0.91653 0.89913 0.79984 0.05851 0.10220 0.17512 0.51511 0.21915 0.51679 0.26505 0.51195 0.26983 0.51036 0.27946 0.51547 0.26026 0.51009 0.25517 0.51188 0.27714 0.51394 0.25673 0.51546 0.26462 0.50259 0.21618 0.51614 0.23587 0.51649 0.25138 0.51068 0.20782 0.51477 0.26481 0.51620 0.25592 0.51627 0.25816 0.51229 0.23702 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 Cl N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.083473 -0.064859 -0.415103 -0.316960 -0.424030 0.236667 -0.386864 -0.541955 0.327016 0.247769 -0.453904 0.272568 -0.374193 -0.390575 -0.323815 -0.421196 -0.255821 -0.248289 -0.158336 -0.223577 0.265740 0.218155 0.218217 0.210173 0.224269 0.234738 0.210979 0.229333 0.219914 0.281239 0.247988 0.232131 0.281496 0.220412 0.227880 0.225575 0.250693 0.00000 5.00873735e-01 1.51032589e+00 -2.18520715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2731 3.8389 -0.5554 4.0824 -109.7424 -126.1244 -122.7562 11.9525 -8.3680 5.5373 9.7986 -6.5834 -3.2152 11.9525 -8.3680 5.5373 -6.3812 114.9751 -35.4473 -8.7056 22.6943 -21.1366 -22.5447 29.4780 -24.6863 -13.8275 -3665.9098 -2928.7256 -945.3144 223.1718 -161.2944 242.0276 138.7868 -40.4781 122.9040 -1094.0577 -830.8303 -626.7800 43.5286 -25.2508 77.8143 0 -1226.4356568 3.88E-9 4.782E-5 7.2850137,-4.8946167,-2.390397,8.8863867,-6.2213831,4.1168178 C01 [X(C17H17Cl1N2)] 0.5008737 1.5103259 -0.2185207 @ -0.000004186 -0.000097057 0.000064323 -0.000038063 -0.000014337 -0.000032852 -0.000042592 0.000041096 0.000273630 -0.000091080 0.000087497 -0.000059993 -0.000034400 0.000014192 -0.000012645 0.000044564 0.000009698 0.000044918 -0.000020690 0.000005110 -0.000007743 0.000027415 0.000012099 -0.000010207 -0.000024887 -0.000155455 0.000064558 0.000023167 0.000023227 -0.000003195 0.000066745 -0.000097578 -0.000127541 0.000061542 0.000080967 -0.000092773 -0.000045668 -0.000026600 0.000002106 -0.000004265 -0.000032942 -0.000035964 0.000024133 0.000033525 -0.000006864 0.000009690 -0.000022165 0.000024654 0.000033040 -0.000009685 -0.000024277 -0.000016086 0.000011687 0.000027363 0.000027984 0.000097161 -0.000056290 0.000010753 0.000035925 -0.000018024 0.000037544 0.000014222 0.000006233 0.000009286 0.000011563 0.000001078 0.000004613 -0.000024931 0.000021147 0.000027032 -0.000008550 0.000003802 -0.000010650 -0.000002389 -0.000019545 -0.000019980 -0.000008471 0.000016529 -0.000006268 -0.000011213 0.000019322 -0.000017404 0.000027252 -0.000022758 0.000006141 0.000024617 0.000060504 -0.000048770 -0.000006414 -0.000109574 0.000015988 0.000001841 -0.000000371 -0.000003923 0.000003060 0.000012925 -0.000006692 0.000003017 -0.000007505 0.000002305 0.000011849 -0.000004383 0.000004613 -0.000008050 -0.000001214 -0.000002966 -0.000007179 0.000005159 0.000002014 -0.000016590 0.000005467 267.64829999999984 AuxInfo=1/0/N:18,17,14,13,20,16,8,11,5,7,15,10,19,6,9,12,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37ClNNCCC3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s5;s4;s6s8;s3s7;s3s9;s6;s10;s9;s12;s13;s14s17;s1s15;s16s19;s4;s5;s5;s7;s7;s8;s8;s11;s11;s3;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000029379 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H17ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.64829999999984 0 1 AuxInfo=1/0/N:18,17,14,13,20,16,8,11,5,7,15,10,19,6,9,12,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37ClNNCCC3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s5;s4;s6s8;s3s7;s3s9;s6;s10;s9;s12;s13;s14s17;s1s15;s16s19;s4;s5;s5;s7;s7;s8;s8;s11;s11;s3;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27664.inp" -scrdir="/scratch/" chk=000029379-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029379 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 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 3 2 2 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 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| 0.000251 0.000068 0.022045 0.007166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.338624e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.0864256028 242 560 242 75 75 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 37 37 37 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 0 267.64829999999984 AuxInfo=1/0/N:18,17,14,13,20,16,8,11,5,7,15,10,19,6,9,12,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37ClNNCCC3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s5;s4;s6s8;s3s7;s3s9;s6;s10;s9;s12;s13;s14s17;s1s15;s16s19;s4;s5;s5;s7;s7;s8;s8;s11;s11;s3;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.254507 0.000000 6.063149 3.217182 0.000000 5.393951 1.498733 2.893188 0.000000 6.127126 1.482369 4.462748 2.481907 0.000000 5.484396 2.497287 4.361895 1.528246 2.853142 0.000000 6.612445 1.484596 2.529954 2.491464 2.459210 3.836864 0.000000 6.628112 2.464578 5.572550 3.006735 1.537181 2.554615 3.786024 0.000000 4.125864 2.533733 2.478494 1.544160 3.232693 2.571525 2.901803 4.049554 0.000000 6.078657 2.850785 5.460168 2.580372 2.531146 1.419363 4.319400 1.521260 3.639240 0.000000 7.016930 2.519364 1.487841 2.860843 3.836249 4.339498 1.540852 4.979959 3.109380 5.176236 0.000000 4.652645 3.222642 1.410807 2.552340 4.165963 3.854028 2.914287 5.226177 1.433846 4.970125 2.563526 0.000000 5.501601 3.797100 4.934939 2.533117 4.262179 1.418311 5.010529 3.850094 3.181033 2.449285 5.203131 4.353246 0.000000 6.617829 4.262662 6.759378 3.868450 3.840390 2.447370 5.736487 2.550392 4.818572 1.419130 6.545039 6.197998 2.805167 0.000000 2.802563 3.551519 3.755440 2.596991 3.746884 2.967174 4.064572 4.356231 1.412939 3.813735 4.475680 2.456229 3.342466 4.742904 0.000000 4.110231 4.546802 2.450456 3.861901 5.292611 4.997045 4.125877 6.383951 2.463803 6.096178 3.762311 1.423868 5.318517 7.236995 2.818494 0.000000 6.103408 4.947264 6.344092 3.843865 5.150066 2.463267 6.272239 4.364643 4.489700 2.843776 6.565408 5.719285 1.409213 2.440781 4.383382 6.599704 0.000000 6.637704 5.135672 7.142787 4.369505 4.980115 2.842067 6.579150 3.854318 5.173622 2.465403 7.146311 6.521674 2.440872 1.409730 4.992065 7.463675 1.415612 0.000000 1.831335 4.764089 4.231969 3.880151 4.951228 4.350565 4.975337 5.683588 2.444017 5.196237 5.225560 2.821403 4.540555 6.044904 1.406869 2.422108 5.500827 6.187342 0.000000 2.800785 5.195308 3.748199 4.394568 5.638173 5.209919 5.030873 6.592289 2.852724 6.203770 4.963804 2.468837 5.405918 7.184476 2.455415 1.409826 6.514665 7.330094 1.406910 0.000000 6.101913 2.096831 2.566119 1.108181 3.383765 2.132705 2.765643 3.836503 2.129415 3.316285 2.552953 2.650838 2.712705 4.485199 3.350921 4.010453 4.065409 4.792982 4.491226 4.770885 0.000000 6.963187 2.105361 4.940976 3.417833 1.106024 3.909599 2.569311 2.177966 4.122506 3.477022 4.071776 4.834570 5.326822 4.698651 4.695603 5.928136 6.192625 5.930890 5.792031 6.360117 4.187509 0.000000 5.201326 2.164698 4.528048 2.744020 1.118074 3.118222 2.857951 2.193458 2.949308 2.908928 4.205294 3.924022 4.412701 4.120305 3.109177 4.820965 5.292920 5.172455 4.169612 4.942621 3.789560 1.789785 0.000000 5.997902 2.172532 2.666524 2.953785 2.677861 4.282747 1.118114 4.171713 2.814650 4.744334 2.168015 2.698009 5.435857 6.148126 3.740674 3.626141 6.695265 6.999530 4.425737 4.411567 3.437538 2.754280 2.637972 0.000000 7.596106 2.102563 3.443372 3.404830 2.752772 4.591511 1.107361 4.014653 3.987926 4.831836 2.166003 3.991716 5.841715 6.215732 5.096652 5.150408 7.026521 7.187348 6.015133 6.068779 3.623439 2.416719 3.343952 1.790154 0.000000 7.690914 2.779130 5.958803 3.529147 2.159944 3.137744 4.023328 1.107903 4.793831 2.153608 5.141483 5.851809 4.367584 2.966583 5.300738 7.112909 4.822636 4.252137 6.653233 7.471482 4.124568 2.419137 3.086451 4.620511 4.013554 0.000000 6.730627 3.425469 6.474494 3.953216 2.182339 3.387507 4.621405 1.107213 4.776773 2.170247 5.927403 5.997207 4.567283 2.736471 4.814338 7.031062 4.866111 4.114846 6.046531 7.068612 4.866607 2.577967 2.467338 4.824455 4.786665 1.782160 0.000000 7.654942 2.666819 2.156396 2.910046 4.107616 4.205751 2.173429 4.978796 3.573751 5.053288 1.108058 3.251371 4.967642 6.342045 4.981230 4.540539 6.273295 6.871060 5.877376 5.719636 2.277155 4.386120 4.688778 3.081824 2.583113 4.956959 6.019113 0.000000 7.776196 3.427523 2.109807 3.950720 4.606331 5.429249 2.155540 5.845027 4.078142 6.194897 1.107994 3.308047 6.310481 7.579536 5.388352 4.260941 7.671746 8.231799 5.987458 5.543236 3.646738 4.620886 4.957622 2.563932 2.359990 5.934909 6.745245 1.780824 0.000000 6.544681 4.204944 1.021079 3.898827 5.435263 5.340493 3.351705 6.585276 3.355512 6.473215 2.127882 2.058818 5.805509 7.756912 4.511289 2.566758 7.209868 8.083528 4.739746 3.970680 3.484953 5.841195 5.460997 3.381076 4.134961 6.950902 7.478251 2.745386 2.285039 0.000000 5.397713 4.147817 4.500086 2.707606 4.872377 2.173677 5.127845 4.725833 3.037189 3.438887 5.016122 3.944726 1.096908 3.902032 3.309457 4.802450 2.173550 3.435357 4.309591 4.964308 2.577776 5.922105 4.966089 5.526017 6.050409 5.231744 5.507566 4.783099 6.097360 5.252689 0.000000 7.303336 4.887166 7.633786 4.750382 4.201773 3.437458 6.339727 2.739888 5.709106 2.173731 7.296602 7.090253 3.902607 1.097449 5.583708 8.126124 3.436073 2.174727 6.856962 8.038427 5.419311 4.883433 4.498961 6.727006 6.680305 3.006543 2.551947 7.109616 8.280752 8.646243 4.999459 0.000000 2.926595 3.732705 4.645613 2.811404 3.623288 2.610765 4.563186 3.873216 2.172802 3.181379 5.170674 3.448927 2.949984 3.899669 1.094101 3.912056 3.727418 4.143434 2.173298 3.441860 3.692192 4.643815 2.983530 4.340237 5.507763 4.885982 4.183751 5.552667 6.142535 5.478484 3.220541 4.691686 0.000000 4.968595 5.301076 2.677125 4.734431 6.140991 5.966460 4.635872 7.315186 3.458782 7.091122 4.021221 2.184928 6.270424 8.266577 3.915738 1.097312 7.577358 8.488565 3.415663 2.168334 4.724239 6.669215 5.724732 4.131691 5.567754 7.977305 7.994752 4.828139 4.267389 2.355526 5.671164 9.160702 5.009347 0.000000 6.453733 5.920058 6.963591 4.708979 6.210209 3.453105 7.180648 5.460099 5.204126 3.939262 7.322521 6.327211 2.176037 3.436900 5.028762 7.088530 1.095510 2.184124 5.981604 6.943046 4.787251 7.263413 6.312080 7.594433 7.978164 5.894639 5.942830 6.993640 8.423889 7.750665 2.503587 4.345817 4.431783 8.023351 0.000000 7.331445 6.199943 8.227095 5.465263 5.958571 3.937835 7.654858 4.727270 6.233172 3.455841 8.235264 7.584693 3.436745 2.177700 5.953413 8.478331 2.183852 1.095787 7.075019 8.264359 5.865733 6.863841 6.131476 8.068560 8.230240 5.053384 4.827125 7.932449 9.318906 9.158539 4.344552 2.506398 5.045981 9.510177 2.521425 0.000000 2.933439 6.264031 4.629591 5.488002 6.659008 6.268695 6.014951 7.627215 3.946578 7.242834 5.895693 3.461089 6.386381 8.170990 3.446197 2.180937 7.428900 8.263433 2.179299 1.093942 5.835697 7.338277 5.901867 5.319128 7.019673 8.530178 8.044961 6.687514 6.367227 4.674807 5.897825 9.009087 4.343417 2.503012 7.776516 9.153172 0.000000 C17H17ClN2 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 0 267.64829999999984 AuxInfo=1/0/N:18,17,14,13,20,16,8,11,5,7,15,10,19,6,9,12,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37ClNNCCC3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2;s5;s4;s6s8;s3s7;s3s9;s6;s10;s9;s12;s13;s14s17;s1s15;s16s19;s4;s5;s5;s7;s7;s8;s8;s11;s11;s3;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3727087 0.2804985 0.1954616 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= 12561 NPrTT= 63305 LenC2= 11407 LenP2D= 37235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.99D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 239 239 239 239 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1226.16667552718 -1226.25635139973 -0.089675872553 -1226.42463490539 -0.168283505660 -1226.42145349352 0.003181411873 -1226.43193316158 -0.010479668058 -1226.43552805420 -0.003594892628 -1226.43556357686 -0.000035522656 -1226.43557036465 -0.000006787785 -1226.43560781785 -0.000037453209 -1226.43560802328 -0.000000205427 -1226.43560821826 -0.000000194981 -1226.43560873720 -0.000000518941 -1226.43560874992 -0.000000012713 -1226.43560875088 -0.000000000963 -1226.43560875092 -0.000000000039 -1226.43560875098 -0.000000000064 -1226.43560875 16 1.221160782871e+03 -6.154094284567e+03 2.066411467342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655342. IVT= 198104 IEndB= 198104 NGot= 4160749568 MDV= 3728268559 LenX= 3728268559 LenY= 3728209554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468183. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.38D+02 7.44D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 9.87D+01 1.78D+00. 111 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 6.40D-01 1.55D-01. 111 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 6.61D-04 2.91D-03. 75 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 7.80D-08 1.86D-05. 8 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 9.78D-12 2.42D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.81D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 530 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.365 12.036 225.661 -14.548 -2.109 151.254 383.010 22.357 429.520 -42.953 -22.935 288.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2670.700S Wed May 3 06:52:59 2017 -100.68791 -14.01328 -13.99212 -9.94934 -9.94917 -9.94277 -9.93669 -9.92887 -9.91970 -9.91242 -9.91137 -9.91035 -9.90964 -9.90806 -9.90730 -9.90121 -9.90007 -9.89898 -9.89893 -9.89747 -9.16693 -6.99259 -6.97893 -6.97878 -0.86706 -0.83891 -0.79317 -0.77507 -0.74707 -0.71476 -0.70664 -0.68127 -0.67195 -0.65736 -0.63389 -0.60907 -0.57056 -0.55748 -0.54123 -0.53760 -0.52272 -0.48720 -0.47862 -0.45833 -0.44889 -0.44114 -0.42367 -0.42204 -0.41158 -0.39882 -0.39251 -0.38628 -0.38460 -0.37653 -0.36120 -0.35750 -0.35460 -0.34567 -0.34245 -0.33611 -0.32898 -0.32230 -0.31713 -0.30816 -0.30082 -0.29077 -0.28378 -0.27987 -0.25576 -0.23864 -0.23175 -0.21375 -0.21123 -0.17397 -0.16190 -0.04362 -0.03629 -0.03155 -0.02147 -0.00238 0.05032 0.08072 0.08764 0.08840 0.09336 0.09778 0.10423 0.11200 0.11359 0.12408 0.13509 0.13563 0.13697 0.13923 0.14507 0.15385 0.16326 0.16617 0.16684 0.17360 0.17627 0.18037 0.18532 0.19629 0.20057 0.20546 0.21742 0.22501 0.23019 0.23678 0.24184 0.25037 0.25618 0.26030 0.26985 0.28424 0.28785 0.29411 0.29576 0.30243 0.30695 0.31703 0.32456 0.32990 0.33915 0.34294 0.34684 0.35435 0.36032 0.36297 0.36656 0.37530 0.38120 0.38846 0.39245 0.40033 0.40159 0.40542 0.41431 0.41700 0.42124 0.43019 0.43420 0.43619 0.43994 0.44255 0.45865 0.46514 0.48131 0.48240 0.49671 0.49991 0.52177 0.52685 0.54021 0.54593 0.55290 0.56991 0.58708 0.59249 0.60491 0.61011 0.62651 0.63702 0.64652 0.66392 0.67088 0.68088 0.68618 0.70175 0.71487 0.74176 0.75652 0.76083 0.77560 0.79128 0.79462 0.82743 0.83395 0.84934 0.87546 0.88854 0.90657 0.91937 0.93215 0.94145 0.95541 0.96259 0.97488 0.99219 1.00049 1.00744 1.03224 1.05372 1.07188 1.07756 1.08968 1.10563 1.11816 1.13286 1.13542 1.14523 1.16795 1.18284 1.20361 1.21442 1.22595 1.25899 1.26671 1.31120 1.33468 1.35495 1.39678 1.45751 1.48701 1.53725 1.56609 1.68136 5.89101 5.92253 5.92643 8.83256 22.29855 22.39537 22.51514 22.55683 22.56151 22.58574 22.58908 22.59570 22.62391 22.66866 22.68349 22.69752 22.70351 22.72546 22.75007 22.79370 22.80185 31.53621 31.58449 217.73564 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 Cl N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.083501 -0.064800 -0.415028 -0.317140 -0.424102 0.236676 -0.386820 -0.542005 0.327463 0.247961 -0.454008 0.272139 -0.374188 -0.390598 -0.324039 -0.421047 -0.255854 -0.248298 -0.158238 -0.223553 0.265747 0.218162 0.218226 0.210191 0.224263 0.234734 0.210961 0.229354 0.219944 0.281242 0.248002 0.232123 0.281499 0.220409 0.227874 0.225565 0.250683 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 N N C C C C C C C C C C C C C C C C C -0.083501 -0.064800 -0.133786 -0.051393 0.012286 0.236676 0.047634 -0.096310 0.327463 0.247961 -0.004710 0.272139 -0.126186 -0.158476 -0.042539 -0.200638 -0.027981 -0.022733 -0.158238 0.027131 0.00000 1.39078957e-01 1.59907781e+00 -5.65538011e-02 2.22364945e+02 1.20359241e+01 2.25660549e+02 -1.45476554e+01 -2.10939189e+00 1.51253636e+02 -3.4189 0.0010 0.0010 0.0016 2.7080 8.9054 45.5892 51.4373 69.4998 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.5856 51.4299 69.4928 110.6452 132.9804 145.1324 182.3171 201.7649 222.0376 257.4011 287.6368 309.3381 324.4926 345.4853 355.7927 387.6239 414.5857 432.8472 450.6014 462.7040 482.0623 497.4709 512.4414 550.9504 567.5365 585.3818 629.1379 646.3408 658.2302 712.7617 732.9250 747.0863 758.6879 782.2375 800.2553 804.9708 846.3154 876.6066 880.5943 897.3843 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