Gaussian 09 GINC-KIMIK2028 CBGUSER 000270662 EM64L-G09RevD.01 16-Mar-2018 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 369.1361999999997 0 1 AuxInfo=1/0/N:24,18,14,25,23,6,13,12,15,20,26,19,9,8,17,16,10,11,22,21,7,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2/rA:39ClClOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s5s7;s8;s9;s10;s11;s1s12s15;s2s13;s14s17;;s5s19;s3;s4s21;s19s21;s19;s22s24;s3s4;s6;s6;s12;s13;s14;s15;s18;s20;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25846.inp" -scrdir="/scratch/" chk=000270662.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 000270662 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 35 35 16 16 14 12 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 17 18 19 19 19 20 21 21 22 23 24 24 25 26 26 16 17 21 26 22 26 11 20 8 9 27 28 8 10 11 12 10 13 14 15 16 29 17 30 18 31 16 32 18 33 20 23 24 34 22 23 25 35 25 36 37 38 39 1.7283 1.7289 1.3894 1.4647 1.3847 1.4687 1.424 1.2954 1.5106 1.5099 1.1077 1.1083 1.4301 1.4666 1.3994 1.385 1.4325 1.3837 1.3885 1.4175 1.4042 1.0876 1.4056 1.0876 1.4062 1.0913 1.3891 1.0894 1.3923 1.0898 1.4809 1.422 1.4 1.1052 1.4285 1.3744 1.3778 1.0916 1.4121 1.091 1.0865 1.098 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 11 8 8 8 9 9 27 8 8 10 6 6 7 6 6 10 7 7 9 5 5 7 8 8 16 9 9 17 10 10 18 11 11 16 1 1 12 2 2 13 14 14 17 20 20 23 5 5 19 3 3 22 4 4 21 19 19 21 19 19 25 22 22 24 3 3 3 4 4 38 3 4 5 6 6 6 6 6 6 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 26 20 9 27 28 27 28 28 10 11 11 7 12 12 10 13 13 9 14 14 7 15 15 16 29 29 17 30 30 18 31 31 16 32 32 12 15 15 13 18 18 17 33 33 23 24 24 19 34 34 22 23 23 21 25 25 21 35 35 25 36 36 24 37 37 4 38 39 38 39 39 106.0528 106.0639 122.4336 102.992 111.927 111.8039 112.0257 111.8012 106.4265 108.3379 119.8512 131.8107 110.2357 128.1116 121.6527 110.2397 128.7009 121.0586 108.1913 131.2258 120.5803 119.7972 121.1107 118.9128 117.0175 121.9678 121.0145 116.9734 122.0877 120.9387 118.7834 120.9553 120.2583 119.2839 120.0617 120.6409 118.1426 118.5795 123.2764 118.0938 118.8045 123.1017 119.4988 119.9554 120.5456 120.204 118.3628 121.4331 119.863 125.3101 114.8218 109.8488 127.8823 122.269 109.9958 128.0315 121.9727 116.0928 121.1876 122.7197 122.0919 120.0334 117.8744 116.1404 122.2271 121.6324 108.0388 107.9792 107.9838 107.7804 107.7736 116.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 21 21 21 26 26 22 22 22 20 20 11 11 9 9 27 27 28 28 8 8 27 27 28 28 10 10 11 11 8 8 11 11 8 8 10 10 6 6 7 7 6 6 13 13 6 6 10 10 7 7 9 9 5 5 7 7 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 2 2 13 13 23 23 24 24 20 20 24 24 20 20 23 23 3 3 23 23 3 3 22 22 4 4 21 21 19 19 36 36 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 21 21 26 26 26 22 22 26 26 26 11 11 20 20 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 22 23 4 38 39 21 25 3 38 39 7 15 19 34 7 12 7 12 7 12 10 13 10 13 10 13 6 12 6 12 9 14 9 14 5 15 5 15 16 29 16 29 7 14 7 14 17 30 17 30 18 31 18 31 16 32 16 32 1 15 1 15 2 18 2 18 17 33 17 33 1 12 1 12 14 33 14 33 5 34 5 34 21 35 21 35 25 36 25 36 4 25 4 25 19 35 19 35 24 37 24 37 22 37 22 37 0.0109 179.993 0.0099 -116.3065 116.3208 0.034 -179.9981 -0.0271 116.4186 -116.4747 125.3598 -59.5602 179.0016 -1.861 0.2099 -179.8118 -120.305 59.6732 120.3962 -59.6256 0.1658 179.8351 120.6131 -59.7176 -120.0223 59.647 -0.5003 179.5198 179.3416 -0.6383 0.5983 -178.8019 -179.2177 1.3821 175.75 0.5619 -4.4514 -179.6394 -179.908 0.2916 0.068 -179.7324 -0.4705 179.0054 179.8307 -0.6933 -179.4006 0.4508 0.2372 -179.9113 179.9805 0.6204 0.6424 -178.7178 -175.0628 3.6061 0.0598 178.7287 -179.8699 0.589 -0.0675 -179.6086 -179.8679 0.2508 0.2788 -179.6025 -0.166 179.991 179.1987 -0.6443 179.8003 -0.6605 1.1393 -179.3215 179.8272 -0.3308 -0.2923 179.5497 -11.0422 169.7332 169.0649 -10.1596 -179.8844 0.1757 0.0051 -179.9348 179.9734 -0.1907 0.082 179.9179 -0.0292 -179.9994 179.9875 0.0173 179.9666 -0.0946 -0.0533 179.8855 -179.898 0.0907 0.0665 -179.9448 -0.1148 179.8964 -179.9541 0.0571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 234 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 39 39 39 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= 18145 NPrTT= 92389 LenC2= 14307 LenP2D= 44185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.03D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00843 0.00903 0.01034 0.01067 0.01336 0.01510 0.01571 0.01671 0.01672 0.01797 0.01809 0.01906 0.01945 0.02009 0.02019 0.02032 0.02055 0.02060 0.02065 0.02101 0.02107 0.02126 0.02138 0.02147 0.02157 0.02174 0.02190 0.02196 0.02200 0.02240 0.03478 0.04479 0.04896 0.07110 0.07363 0.08499 0.09273 0.09980 0.11491 0.11797 0.15074 0.15489 0.15992 0.15999 0.16000 0.16001 0.16005 0.16015 0.16072 0.19108 0.22173 0.22451 0.22500 0.23145 0.23500 0.23532 0.23718 0.23953 0.24326 0.24647 0.24836 0.24950 0.25000 0.25003 0.25009 0.25064 0.25109 0.25494 0.28680 0.30219 0.30567 0.32599 0.32779 0.32849 0.33136 0.33847 0.33895 0.33934 0.34611 0.34644 0.34695 0.34721 0.34845 0.34914 0.35087 0.35150 0.35189 0.35295 0.35599 0.36188 0.38326 0.38796 0.40504 0.40784 0.41825 0.42214 0.42698 0.43441 0.43998 0.44699 0.45063 0.45425 0.45943 0.46325 0.46982 0.47359 0.47691 0.48164 0.48818 0.51230 0.68184 RFO step: Lambda=-2.20209079D-07. 1 2 0.00092643 0.00000093 0.00000033 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.45709 3.45504 2.67632 2.80624 2.66265 2.82018 2.67362 2.48196 2.87942 2.87735 2.09271 2.09271 2.69683 2.78244 2.69219 2.65574 2.70322 2.65460 2.67306 2.69967 2.66792 2.06620 2.66769 2.06729 2.67188 2.06517 2.65411 2.06755 2.66614 2.06698 2.77158 2.70922 2.68965 2.09838 2.67914 2.62365 2.64137 2.06426 2.67906 2.07127 2.06415 2.08452 2.08437 1.84846 1.84540 2.12351 1.79379 1.95202 1.94957 1.95467 1.95412 1.86193 1.89735 2.09929 2.28649 1.92042 2.23801 2.12470 1.92227 2.24761 2.11331 1.89094 2.29385 2.09839 2.08629 2.13392 2.06148 2.04220 2.13176 2.10914 2.04943 2.12846 2.10529 2.07973 2.09537 2.10808 2.09033 2.09645 2.09540 2.06871 2.06622 2.14820 2.06851 2.07138 2.14329 2.08221 2.10665 2.09432 2.10422 2.07650 2.10246 2.13568 2.12593 2.02129 1.92241 2.22696 2.13381 1.93101 2.22372 2.12845 2.04013 2.09341 2.14960 2.12674 2.07826 2.07818 2.03478 2.11895 2.12946 1.87748 1.90626 1.90627 1.89816 1.89829 1.97491 -0.00359 3.14060 0.00534 -2.05204 2.06288 0.00300 3.14107 -0.00512 2.05748 -2.06782 2.53886 -0.66247 3.04719 -0.12102 -0.00175 -3.13196 -2.10148 1.05149 2.09612 -1.03409 -0.00214 3.13803 2.09576 -1.04725 -2.09686 1.04331 0.00490 3.13598 3.13643 -0.01568 -0.00623 3.14102 -3.13630 0.01095 3.10475 0.02043 -0.04947 -3.13380 3.13095 0.00384 0.00194 -3.12518 0.00514 -3.14137 -3.13516 0.00152 -3.13895 0.00238 0.00108 -3.14077 3.13111 -0.00801 -0.00427 3.13980 -3.09481 -0.00150 -0.01215 3.08116 -3.12287 0.00666 0.00444 3.13398 -3.13808 -0.00095 0.00378 3.14090 0.00437 -3.14064 -3.13971 -0.00153 3.12810 -0.00145 0.03476 -3.09479 3.13532 -0.00288 -0.00179 -3.14000 -0.06409 3.10262 3.07909 -0.03738 3.13896 -0.01307 -0.00424 3.12691 -3.13955 -0.00102 0.00363 -3.14103 0.00037 -3.13792 3.13953 0.00124 3.14062 0.00984 0.00190 -3.12888 -3.13966 0.00232 -0.00196 3.14002 -0.00045 3.14075 -3.13898 0.00222 -0.00003 -0.00005 0.00001 -0.00001 -0.00001 0.00006 -0.00005 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00004 -0.00007 0.00004 0.00002 0.00003 0.00002 0.00000 0.00000 0.00008 0.00002 0.00005 0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00008 -0.00012 0.00004 0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00007 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00006 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0.00011 -0.00014 0.00003 0.00002 0.00002 -0.00006 0.00005 -0.00006 -0.00001 -0.00007 0.00008 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00005 -0.00007 0.00000 -0.00005 0.00005 0.00012 0.00005 -0.00018 0.00013 -0.00003 -0.00010 0.00001 -0.00007 0.00005 0.00008 -0.00004 -0.00004 -0.00001 0.00018 -0.00018 0.00007 0.00014 -0.00020 0.00012 -0.00008 -0.00004 0.00000 0.00009 -0.00009 0.00013 -0.00012 -0.00002 -0.00009 0.00002 0.00007 -0.00001 0.00014 -0.00013 0.00005 0.00002 -0.00007 0.00002 0.00004 -0.00006 0.00007 0.00003 -0.00010 -0.00021 0.00018 0.00014 0.00005 -0.00002 -0.00014 -0.00082 -0.00048 0.00117 0.00114 0.00111 0.00062 0.00033 -0.00110 -0.00098 -0.00113 0.00199 0.00212 0.00001 -0.00047 0.00013 0.00026 0.00017 0.00030 0.00021 0.00035 -0.00009 0.00000 -0.00007 0.00001 -0.00016 -0.00007 -0.00012 -0.00024 0.00007 -0.00005 0.00006 -0.00004 -0.00016 -0.00026 -0.00001 -0.00013 0.00023 0.00011 -0.00004 -0.00006 0.00011 0.00009 0.00002 0.00011 -0.00005 0.00003 -0.00010 -0.00010 -0.00001 -0.00001 0.00008 -0.00001 -0.00003 -0.00012 0.00012 0.00012 0.00025 0.00025 0.00004 0.00002 0.00006 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00007 0.00010 0.00002 -0.00022 -0.00020 -0.00022 -0.00020 0.00000 0.00008 0.00002 0.00010 -0.00092 -0.00047 -0.00068 -0.00023 0.00018 0.00003 -0.00007 -0.00022 -0.00023 0.00006 0.00001 0.00030 0.00013 0.00039 -0.00018 0.00008 -0.00035 -0.00019 0.00002 0.00018 0.00018 0.00018 -0.00014 -0.00013 0.00009 0.00009 -0.00020 -0.00021 -0.00028 -0.00034 -0.00002 -0.00004 -0.00007 0.00013 -0.00007 -0.00011 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00005 -0.00016 0.00010 0.00005 0.00009 0.00006 0.00000 0.00001 0.00014 0.00007 0.00008 0.00005 0.00011 0.00001 -0.00006 0.00004 0.00003 0.00001 0.00000 0.00001 0.00008 0.00001 0.00002 0.00006 0.00001 0.00010 0.00006 -0.00020 0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00006 0.00004 -0.00012 0.00008 -0.00005 0.00006 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00007 -0.00007 0.00026 -0.00039 0.00015 0.00019 0.00001 -0.00020 0.00020 -0.00004 -0.00015 0.00001 0.00006 -0.00007 0.00007 -0.00016 0.00009 0.00007 0.00020 -0.00027 0.00010 0.00019 -0.00029 0.00016 -0.00012 -0.00004 -0.00007 0.00010 -0.00003 0.00017 -0.00023 0.00004 -0.00004 0.00001 0.00004 -0.00001 0.00010 -0.00009 0.00003 0.00000 -0.00003 -0.00001 0.00008 -0.00007 0.00006 0.00006 -0.00012 -0.00012 0.00013 0.00010 0.00005 0.00002 -0.00019 -0.00065 -0.00038 0.00096 0.00089 0.00098 0.00053 0.00025 -0.00092 -0.00080 -0.00098 0.00051 0.00085 0.00111 0.00013 0.00015 0.00024 0.00014 0.00023 0.00018 0.00027 -0.00008 -0.00004 -0.00003 0.00001 -0.00012 -0.00008 -0.00016 -0.00024 -0.00002 -0.00010 0.00011 0.00011 -0.00005 -0.00004 0.00008 -0.00022 0.00025 -0.00005 0.00014 -0.00003 0.00024 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00005 0.00002 0.00006 0.00007 0.00025 0.00041 0.00058 -0.00016 -0.00004 0.00001 0.00013 -0.00003 0.00000 0.00001 0.00004 0.00003 -0.00003 -0.00001 -0.00007 -0.00017 -0.00028 -0.00033 -0.00045 -0.00001 0.00005 -0.00004 0.00002 -0.00108 -0.00016 -0.00088 0.00005 0.00020 0.00018 -0.00001 -0.00003 -0.00027 0.00005 -0.00006 0.00026 0.00008 0.00034 -0.00018 0.00009 -0.00031 -0.00028 -0.00001 0.00002 0.00017 0.00021 -0.00014 -0.00011 0.00013 0.00009 -0.00019 -0.00023 3.45680 3.45469 2.67630 2.80620 2.66258 2.82031 2.67355 2.48185 2.87945 2.87736 2.09272 2.09271 2.69681 2.78242 2.69221 2.65573 2.70322 2.65457 2.67311 2.69951 2.66803 2.06625 2.66778 2.06735 2.67188 2.06517 2.65425 2.06762 2.66622 2.06703 2.77169 2.70923 2.68959 2.09842 2.67917 2.62366 2.64137 2.06427 2.67914 2.07127 2.06417 2.08458 2.08438 1.84856 1.84546 2.12331 1.79382 1.95205 1.94958 1.95465 1.95413 1.86186 1.89740 2.09917 2.28657 1.92037 2.23808 2.12468 1.92224 2.24764 2.11331 1.89094 2.29391 2.09832 2.08655 2.13353 2.06163 2.04239 2.13177 2.10894 2.04963 2.12842 2.10514 2.07974 2.09544 2.10801 2.09040 2.09629 2.09549 2.06878 2.06642 2.14793 2.06862 2.07157 2.14299 2.08237 2.10653 2.09428 2.10415 2.07660 2.10243 2.13585 2.12570 2.02133 1.92237 2.22696 2.13385 1.93100 2.22382 2.12835 2.04015 2.09341 2.14957 2.12673 2.07833 2.07812 2.03484 2.11901 2.12933 1.87736 1.90639 1.90637 1.89822 1.89831 1.97473 -0.00424 3.14021 0.00630 -2.05114 2.06385 0.00354 3.14132 -0.00604 2.05668 -2.06880 2.53937 -0.66162 3.04830 -0.12089 -0.00160 -3.13172 -2.10135 1.05172 2.09630 -1.03382 -0.00222 3.13799 2.09573 -1.04724 -2.09698 1.04323 0.00474 3.13574 3.13641 -0.01578 -0.00612 3.14113 -3.13635 0.01090 3.10483 0.02020 -0.04922 -3.13385 3.13109 0.00380 0.00217 -3.12511 0.00512 -3.14138 -3.13521 0.00147 -3.13895 0.00234 0.00113 -3.14077 3.13112 -0.00796 -0.00425 3.13985 -3.09474 -0.00125 -0.01174 3.08175 -3.12304 0.00661 0.00445 3.13410 -3.13811 -0.00095 0.00378 3.14094 0.00440 -3.14066 -3.13972 -0.00160 3.12793 -0.00173 0.03443 -3.09524 3.13532 -0.00283 -0.00183 -3.13998 -0.06518 3.10247 3.07821 -0.03733 3.13917 -0.01290 -0.00424 3.12688 -3.13981 -0.00097 0.00357 -3.14077 0.00044 -3.13758 3.13935 0.00133 3.14031 0.00956 0.00189 -3.12886 -3.13949 0.00253 -0.00211 3.13991 -0.00032 3.14084 -3.13917 0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000021 0.003997 0.000927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.983516e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 17 18 19 19 19 20 21 21 22 23 24 24 25 26 26 16 17 21 26 22 26 11 20 8 9 27 28 8 10 11 12 10 13 14 15 16 29 17 30 18 31 16 32 18 33 20 23 24 34 22 23 25 35 25 36 37 38 39 1.8294 1.8283 1.4162 1.485 1.409 1.4924 1.4148 1.3134 1.5237 1.5226 1.1074 1.1074 1.4271 1.4724 1.4246 1.4054 1.4305 1.4048 1.4145 1.4286 1.4118 1.0934 1.4117 1.094 1.4139 1.0928 1.4045 1.0941 1.4109 1.0938 1.4667 1.4337 1.4233 1.1104 1.4177 1.3884 1.3978 1.0924 1.4177 1.0961 1.0923 1.1031 1.103 -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 = -0.0001|-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 = 0.0001|-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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 21 22 11 8 8 8 9 9 27 8 8 10 6 6 7 6 6 10 7 7 9 5 5 7 8 8 16 9 9 17 10 10 18 11 11 16 1 1 12 2 2 13 14 14 17 20 20 23 5 5 19 3 3 22 4 4 21 19 19 21 19 19 25 22 22 24 3 3 3 4 4 38 3 4 5 6 6 6 6 6 6 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 26 20 9 27 28 27 28 28 10 11 11 7 12 12 10 13 13 9 14 14 7 15 15 16 29 29 17 30 30 18 31 31 16 32 32 12 15 15 13 18 18 17 33 33 23 24 24 19 34 34 22 23 23 21 25 25 21 35 35 25 36 36 24 37 37 4 38 39 38 39 39 105.9088 105.7337 121.668 102.7763 111.8423 111.7021 111.9942 111.9629 106.6805 108.7103 120.2805 131.006 110.0318 128.2288 121.7363 110.1378 128.7784 121.0838 108.3427 131.4277 120.2289 119.5359 122.2645 118.1143 117.0095 122.1406 120.8446 117.424 121.9518 120.6242 119.1597 120.0561 120.784 119.767 120.1176 120.0574 118.5281 118.3855 123.0829 118.5172 118.6811 122.8012 119.3019 120.702 119.9958 120.5631 118.9747 120.4621 122.3653 121.807 115.8115 110.1462 127.5952 122.2583 110.6388 127.4098 121.9511 116.8907 119.9433 123.1632 121.8533 119.0753 119.0712 116.5841 121.407 122.0089 107.5716 109.2204 109.2215 108.7567 108.7642 113.1542 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 26 26 21 21 21 26 26 22 22 22 20 20 11 11 9 9 27 27 28 28 8 8 27 27 28 28 10 10 11 11 8 8 11 11 8 8 10 10 6 6 7 7 6 6 13 13 6 6 10 10 7 7 9 9 5 5 7 7 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 2 2 13 13 23 23 24 24 20 20 24 24 20 20 23 23 3 3 23 23 3 3 22 22 4 4 21 21 19 19 36 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 21 21 26 26 26 22 22 26 26 26 11 11 20 20 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 22 23 4 38 39 21 25 3 38 39 7 15 19 34 7 12 7 12 7 12 10 13 10 13 10 13 6 12 6 12 9 14 9 14 5 15 5 15 16 29 16 29 7 14 7 14 17 30 17 30 18 31 18 31 16 32 16 32 1 15 1 15 2 18 2 18 17 33 17 33 1 12 1 12 14 33 14 33 5 34 5 34 21 35 21 35 25 36 25 36 4 25 4 25 19 35 19 35 24 37 24 37 22 37 22 -0.2055 179.9429 0.3058 -117.573 118.1941 0.1722 179.9698 -0.2935 117.885 -118.4774 145.466 -37.9568 174.5911 -6.9337 -0.1004 -179.4482 -120.406 60.2462 120.0987 -59.249 -0.1224 179.7959 120.0784 -60.0033 -120.1413 59.777 0.2808 179.6783 179.7041 -0.8983 -0.3568 179.9673 -179.697 0.6272 177.889 1.1703 -2.8347 -179.5534 179.3904 0.2198 0.1109 -179.0597 0.2942 -179.9871 -179.6314 0.0873 -179.8484 0.1364 0.0621 -179.9531 179.3994 -0.4591 -0.2445 179.897 -177.3197 -0.0861 -0.696 176.5376 -178.9274 0.3815 0.2546 179.5636 -179.7986 -0.0547 0.2164 179.9603 0.2503 -179.9452 -179.8922 -0.0877 179.2268 -0.083 1.9915 -177.3183 179.6408 -0.1651 -0.1027 -179.9086 -3.6722 177.7672 176.4186 -2.142 179.8494 -0.7491 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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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.1361999999997 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74381 1.22405 0.97435 1.00983 1.08649 0.92440 1.80267 1.78411 1.80228 0.22697 0.22826 0.22766 0.92653 0.69261 0.91422 0.93513 0.55093 0.96717 0.74381 1.22405 0.97429 1.00996 1.08585 0.92429 1.80270 1.78416 1.80223 0.22699 0.22824 0.22769 0.92661 0.69334 0.91333 0.93771 0.55034 0.96753 1.13235 0.85929 0.95154 0.89844 1.00110 1.27562 1.15457 0.18536 0.42138 0.36596 1.13235 0.85929 0.95200 0.89747 1.11983 1.25965 1.05119 0.32638 0.40788 0.23248 1.15964 0.83040 0.87143 0.77984 0.93892 0.96603 1.04615 -0.03685 0.29804 0.25026 1.17418 0.81412 0.71995 0.69353 0.91604 0.86552 0.93271 0.15320 0.18890 0.24786 1.17428 0.81364 0.74901 0.48421 0.91793 0.91357 0.80348 -0.05667 -0.02369 0.22559 1.17437 0.81371 0.75628 0.39891 0.90383 0.92879 0.76218 -0.18751 -0.12250 0.21376 1.17436 0.81372 0.75518 0.40292 0.90469 0.92692 0.76529 -0.15714 -0.10974 0.21025 1.17431 0.81369 0.75403 0.44874 0.92575 0.91172 0.78902 -0.15672 -0.05536 0.21546 1.17433 0.81384 0.76275 0.36546 0.85773 0.93432 0.80593 -0.09493 -0.04005 0.20038 1.17427 0.81398 0.74282 0.56648 0.93549 0.92211 0.80100 0.20002 0.07648 0.22776 1.17429 0.81396 0.74407 0.56641 0.93660 0.92526 0.79182 0.19076 0.04834 0.22741 1.17434 0.81395 0.75158 0.55474 0.95921 0.91857 0.75569 0.18718 0.03399 0.22907 1.17429 0.81400 0.74640 0.52730 0.92236 0.91908 0.80683 0.09072 0.11353 0.24870 1.17438 0.81391 0.75316 0.61306 0.96163 0.79559 0.83868 0.00050 -0.06216 0.25355 1.17438 0.81395 0.75423 0.60854 0.96171 0.79267 0.84010 0.01096 -0.05394 0.25405 1.17434 0.81405 0.75018 0.51393 0.91575 0.93648 0.78052 0.03111 0.08709 0.23429 1.17433 0.81396 0.75518 0.41260 0.90142 0.81489 0.90374 -0.11116 0.13723 -0.29786 1.17446 0.81397 0.77171 0.54999 0.90059 0.78523 0.88573 0.04852 0.20808 0.24761 1.17435 0.81388 0.77421 0.29523 0.94906 0.83859 0.79132 -0.05580 0.17241 0.04167 1.17437 0.81392 0.77789 0.29270 0.76565 0.84597 0.96184 0.03721 0.15408 0.00326 1.17427 0.81400 0.74462 0.57520 0.91065 0.80772 0.93370 0.12960 0.20595 0.19659 1.17435 0.81407 0.75096 0.54992 0.90406 0.79740 0.92379 0.09489 0.23525 0.13417 1.17428 0.81413 0.74557 0.53315 0.92400 0.81859 0.91270 0.09476 0.20167 0.12485 1.17458 0.81395 0.77967 0.61206 0.77807 1.00064 0.73369 0.06462 0.19327 0.06946 0.50468 0.24733 0.50416 0.24689 0.51511 0.21471 0.51557 0.21518 0.51296 0.20488 0.51230 0.21772 0.51428 0.23098 0.51453 0.24193 0.50530 0.19565 0.51676 0.24442 0.51311 0.22689 0.51611 0.23965 0.51611 0.23957 2.6144 -0.2859 1.0618 2.8362 -131.8204 -177.8180 -160.9640 3.7594 -2.5699 -3.8826 25.0470 -20.9505 -4.0965 3.7594 -2.5699 -3.8826 153.3566 -25.9386 11.7083 124.2363 26.0368 -50.5594 74.1469 -17.6550 -0.3111 -18.8360 -10842.9649 -7093.1594 -652.2736 281.4074 -467.9404 190.2540 264.2725 2.5925 241.2942 -3256.8882 -2041.4906 -1248.4676 1.9612 -42.4181 6.1894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.1361999999997 AuxInfo=1/0/N:24,18,14,25,23,6,13,12,15,20,26,19,9,8,17,16,10,11,22,21,7,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2/rA:39ClClOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s5s7;s8;s9;s10;s11;s1s12s15;s2s13;s14s17;;s5s19;s3;s4s21;s19s21;s19;s22s24;s3s4;s6;s6;s12;s13;s14;s15;s18;s20;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.521283 0.000000 10.266082 9.246340 0.000000 10.964458 11.145901 2.402191 0.000000 5.272795 7.283215 5.334110 6.438416 0.000000 5.429473 5.433011 9.565474 11.073428 4.863153 0.000000 4.626710 6.069992 7.435009 8.783742 2.453285 2.418277 0.000000 4.089439 6.463745 8.838691 10.168148 3.760497 1.523722 1.427102 0.000000 6.462817 4.090949 8.582847 10.217410 4.459292 1.522627 2.353706 2.380392 0.000000 6.075087 4.621896 7.244519 8.815311 3.091075 2.421655 1.472405 2.356418 1.430483 0.000000 4.125615 7.220817 6.721027 7.833119 1.414820 3.768319 1.424646 2.473169 3.752780 2.636343 0.000000 2.794092 7.853097 9.556179 10.701866 4.298784 2.635703 2.474179 1.405356 3.762393 3.697244 2.884963 0.000000 7.852798 2.792866 9.028758 10.789356 5.543746 2.640260 3.690937 3.763830 1.404754 2.468718 5.039268 5.119697 0.000000 7.222095 4.114699 6.242705 7.927563 3.173692 3.760809 2.631553 3.746188 2.466698 1.414525 3.343178 5.038425 2.867960 0.000000 2.786098 8.495999 7.637515 8.510500 2.490100 4.327271 2.447179 2.817694 4.746759 3.874301 1.428604 2.475986 6.120537 4.745448 0.000000 1.829411 8.736871 8.981716 9.913486 3.759357 3.868104 2.797529 2.402149 4.720961 4.248359 2.450680 1.411805 6.123836 5.401090 1.404494 0.000000 8.738200 1.828328 8.213353 10.044370 5.547339 3.873666 4.244290 4.723077 2.406838 2.793621 5.400736 6.126093 1.411683 2.437664 6.667671 6.938338 0.000000 8.491846 2.794515 6.824720 8.638149 4.562756 4.330848 3.865435 4.743769 2.823631 2.439051 4.735228 6.119467 2.478160 1.413898 6.117263 6.662772 1.410861 0.000000 6.928356 8.813988 3.765449 4.189450 2.436894 7.242121 4.853439 6.156572 6.684977 5.264323 3.745372 6.570758 7.589159 4.856858 4.377854 5.772091 7.273195 6.029742 0.000000 5.574211 8.321004 5.027157 5.655823 1.313398 5.996501 3.598070 4.809177 5.641175 4.277088 2.382825 5.138604 6.705926 4.231300 2.966309 4.341621 6.636209 5.563208 1.466656 0.000000 9.118280 9.165789 1.416248 2.324551 4.284966 8.826619 6.563512 7.959190 7.975310 6.572333 5.694815 8.570796 8.590799 5.730914 6.516478 7.896482 7.929626 6.544584 2.404890 3.759936 0.000000 9.592060 10.339902 2.323542 1.409016 5.107596 9.816683 7.487546 8.851632 9.045154 7.625427 6.484860 9.341218 9.719074 6.854240 7.132113 8.534833 9.091667 7.708472 2.794647 4.260693 1.417742 0.000000 7.843261 8.316331 2.516453 3.642062 2.902401 7.484822 5.190385 6.577737 6.711561 5.292135 4.311233 7.185996 7.435818 4.595684 5.182972 6.547134 6.918627 5.584954 1.433658 2.518894 1.388378 2.457389 0.000000 7.549654 10.034884 4.183795 3.746919 3.703173 8.429535 6.053149 7.282716 7.938865 6.539336 4.871288 7.557525 8.853557 6.148111 5.258986 6.627615 8.531396 7.281733 1.423302 2.489846 2.783205 2.395232 2.479946 0.000000 8.913735 10.768540 3.650382 2.516341 4.914746 9.676405 7.306528 8.591270 9.065375 7.648410 6.177669 8.927264 9.871733 7.069600 6.627142 8.009842 9.394788 8.067197 2.483028 3.806870 2.461923 1.397753 2.898480 1.417696 0.000000 11.376973 10.529770 1.484999 1.492375 6.577178 10.959184 8.780978 10.188645 9.983821 8.631124 7.984722 10.851501 10.421513 7.617669 8.813076 10.191171 9.567590 8.166321 4.664186 6.065027 2.316019 2.313636 3.677273 4.652519 3.684629 0.000000 5.707878 5.707305 10.370160 11.767787 5.585008 1.107413 3.182439 2.191732 2.192657 3.185057 4.459571 3.003193 3.010937 4.453496 4.900275 4.298797 4.305734 4.906139 7.889768 6.607739 9.576305 10.491309 8.241345 8.987825 10.262352 11.726512 0.000000 5.685708 5.706108 10.141552 11.768301 5.568570 1.107414 3.179053 2.189983 2.192269 3.185163 4.458654 2.995308 3.009173 4.453568 4.892899 4.287961 4.303186 4.904051 7.989373 6.761500 9.479917 10.535433 8.143054 9.225869 10.458037 11.572666 1.776725 0.000000 2.923577 8.362638 10.637696 11.789232 5.391942 2.942441 3.474531 2.192136 4.321744 4.546935 3.978184 1.093388 5.574395 5.937347 3.460896 2.184396 6.728467 6.905245 7.650988 6.211440 9.661252 10.425722 8.276674 8.605725 9.985961 11.939580 3.063195 3.048312 0.000000 8.364836 2.918637 10.100714 11.880294 6.561734 2.948699 4.542657 4.326206 2.190113 3.470915 5.941473 5.576031 1.093961 3.961732 6.907391 6.728241 2.182423 3.463528 8.659166 7.729623 9.682653 10.812639 8.525802 9.914347 10.952178 11.495982 3.070170 3.068567 5.837637 0.000000 7.260274 4.979681 5.207271 6.839432 2.545447 4.598839 2.940389 4.270638 3.457444 2.177991 3.165547 5.412619 3.960762 1.092839 4.588798 5.496545 3.435229 2.185188 3.862799 3.444285 4.644071 5.762905 3.523508 5.159033 6.015644 6.566605 5.310647 5.311447 6.407456 5.054565 0.000000 2.899231 9.408780 7.430155 8.069235 2.744279 5.419959 3.444632 3.910791 5.783169 4.804437 2.192386 3.456795 7.135240 5.503817 1.094100 2.170019 7.585608 6.908883 4.054085 2.779040 6.239370 6.697454 5.000920 4.736454 6.083114 8.495002 5.984291 5.961920 4.348879 7.959288 5.163004 0.000000 9.404830 2.910233 6.381198 8.236080 5.071519 5.424132 4.796457 5.780486 3.917137 3.437716 5.491796 7.134923 3.459072 2.185117 6.909755 7.581270 2.174842 1.093801 6.146094 5.934316 6.279991 7.447623 5.517181 7.339005 7.950285 7.655520 5.983407 5.981383 7.957951 4.351638 2.531684 7.608464 0.000000 5.065555 9.033112 5.940276 6.235438 2.120232 6.232838 3.937395 4.937135 6.091564 4.831351 2.657373 5.021892 7.243128 4.995523 2.778286 4.069535 7.314633 6.343313 2.191421 1.110416 4.595850 4.827756 3.488147 2.651348 4.068128 6.842996 6.713011 7.040397 6.033441 8.212709 4.327383 2.400945 6.788515 0.000000 7.664391 7.479719 2.857526 4.510461 2.596868 6.783448 4.601547 5.991643 5.940718 4.558176 3.924347 6.718851 6.610094 3.817606 4.955855 6.237890 6.082951 4.774845 2.193628 2.743015 2.186340 3.462376 1.092358 3.466395 3.990630 4.243574 7.614114 7.364026 7.795758 7.691228 2.792869 4.960347 4.745739 3.837306 0.000000 7.118899 10.543703 5.279116 4.668314 3.996678 8.499428 6.171688 7.273824 8.167622 6.823959 4.933589 7.389734 9.169513 6.615346 5.085267 6.375582 8.978531 7.811916 2.177930 2.686179 3.879112 3.392598 3.465483 1.096068 2.172851 5.690740 8.963317 9.332212 8.387601 10.194373 5.715079 4.473382 7.972315 2.372134 4.361193 0.000000 9.528217 11.747518 4.499408 2.829143 5.875284 10.598344 8.236025 9.478252 10.032704 8.628234 7.072050 9.737301 10.853721 8.079275 7.405941 8.758900 10.388041 9.069437 3.479871 4.689996 3.455789 2.176711 3.990706 2.201045 1.092300 4.225536 11.133429 11.406982 10.772946 11.926487 7.039183 6.783813 8.940408 4.760405 5.082896 2.529445 0.000000 12.155415 10.437297 2.121445 2.121945 7.183595 11.363623 9.277039 10.700886 10.286346 8.978947 8.591610 11.458510 10.597650 7.853448 9.519678 10.884119 9.633460 8.239029 5.343111 6.718558 3.042125 3.037183 4.340804 5.330551 4.344536 1.103081 12.090983 12.006884 12.548172 11.654657 6.838702 9.278245 7.606300 7.505500 4.835821 6.348032 4.809278 0.000000 11.818511 11.262766 2.121399 2.121982 7.208593 11.609453 9.424346 10.806813 10.673939 9.327626 8.589668 11.416497 11.132554 8.358023 9.342193 10.711324 10.302639 8.920503 5.349089 6.725424 3.046540 3.041445 4.345536 5.335432 4.348424 1.103002 12.431612 12.153602 12.492809 12.199343 7.322237 8.965805 8.426087 7.503188 4.835743 6.353386 4.812144 1.841258 0.000000 0.1657476 0.0988642 0.0634325 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= 279 279 279 279 279 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 18145 NPrTT= 92389 LenC2= 14185 LenP2D= 43698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.26D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 278 278 278 278 278 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1931.47413973320 -1931.53725049327 -0.063110760079 -1931.72289230287 -0.185641809590 -1930.98055819104 0.742334111826 -1931.74476805337 -0.764209862329 -1931.82624901119 -0.081480957821 -1931.82998204731 -0.003733036121 -1931.83022975712 -0.000247709810 -1931.83025611237 -0.000026355252 -1931.83026223698 -0.000006124606 -1931.83039269205 -0.000130455071 -1931.83040726431 -0.000014572262 -1931.83040680632 0.000000457991 -1931.83040733868 -0.000000532364 -1931.83040734898 -0.000000010297 -1931.83040734930 -0.000000000322 -1931.83040734943 -0.000000000126 -1931.83040734947 -0.000000000038 -1931.83040735 18 1.925546242111e+03 -9.132391317132e+03 2.980143918129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 939524096 MDV= 939336379 LenX= 939336379 LenY= 939244734 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02858696e+00 -1.12467020e-01 4.17744336e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 6 6 6 6 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 -0.009194416 -0.045385774 0.001314513 -0.009099252 0.045241098 -0.001838161 -0.003029715 0.003894914 -0.013948041 0.014046772 0.001440103 0.007378260 -0.018052015 0.001560806 -0.003450941 -0.006500153 0.000267185 -0.000314657 -0.015723554 0.007189658 -0.002448999 0.005234955 0.008919291 0.001097567 0.004234867 -0.009782958 0.000633382 -0.012025469 -0.012786122 0.000361397 0.018475843 -0.004177532 -0.002697095 -0.003209346 -0.002683989 -0.000137587 -0.001217372 0.002389100 -0.000204335 0.014886369 0.006523168 -0.000110869 0.009576694 0.005426353 0.001450258 -0.001265633 0.021700151 0.000214266 -0.001138927 -0.020619524 0.000857231 0.011473399 -0.002809294 -0.000361241 -0.018036745 -0.007734270 -0.000516868 0.021340886 0.003295650 0.001169096 0.004005353 -0.003357503 0.013942048 -0.011358142 0.000742887 -0.011141434 -0.005228018 0.001437282 -0.005319826 0.005807081 -0.003604144 0.010843352 -0.000686243 -0.002978983 0.008866096 0.005510296 0.003255873 -0.004755257 -0.000165174 -0.000146931 -0.000032988 0.000065798 -0.000112338 0.000325984 -0.003572366 -0.002166726 -0.000276887 -0.003913695 0.002127898 -0.000138169 0.000947122 -0.000811635 0.000441010 0.002397239 -0.002004786 -0.000464397 0.001152664 0.002941158 -0.000111937 -0.005616368 -0.000717225 0.001608865 -0.001439984 -0.000807255 0.000803245 -0.002866432 -0.001824598 0.002121058 0.002964862 0.000047319 0.002604859 0.005885834 0.002040547 -0.004228607 0.005332985 0.004071148 -0.003534193 0.045385774 0.009120539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1931.84711434886 -1931.84716482312 -0.000050474263 -1931.84716419273 0.000000630397 -1931.84716499603 -0.000000803301 -1931.84716504786 -0.000000051832 -1931.84716506436 -0.000000016498 -1931.84716506525 -0.000000000888 -1931.84716506537 -0.000000000126 -1931.84716506531 0.000000000058 -1931.84716507 9 1.924386902366e+03 -9.064743415308e+03 2.946951115920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 939524096 MDV= 939336379 LenX= 939336379 LenY= 939244734 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703759 -100.699854 -18.831356 -18.826268 -14.013915 -10.033220 -9.992077 -9.988241 -9.971986 -9.966716 -9.961123 -9.956830 -9.936420 -9.933891 -9.931706 -9.930164 -9.928138 -9.926670 -9.924268 -9.922983 -9.922236 -9.922201 -9.921649 -9.920279 -9.918180 -9.913323 -9.182765 -9.178885 -7.008479 -7.004557 -6.994822 -6.994502 -6.990981 -6.990619 -1.047249 -0.964180 -0.872776 -0.824649 -0.808446 -0.804465 -0.787503 -0.752501 -0.732358 -0.717342 -0.707422 -0.696567 -0.687219 -0.651454 -0.643080 -0.638308 -0.607157 -0.584482 -0.575475 -0.555726 -0.534778 -0.533061 -0.518355 -0.491789 -0.483459 -0.477358 -0.475090 -0.462783 -0.451413 -0.449949 -0.432580 -0.415971 -0.414402 -0.409756 -0.407447 -0.399691 -0.391935 -0.384403 -0.381807 -0.379047 -0.375825 -0.366414 -0.354102 -0.345288 -0.340829 -0.339131 -0.334333 -0.333695 -0.329337 -0.326881 -0.320069 -0.309612 -0.307284 -0.287903 -0.275217 -0.271137 -0.265968 -0.250982 -0.241792 -0.234350 -0.232259 -0.215773 -0.203820 -0.190773 -0.105294 -0.067225 -0.054276 -0.050419 -0.037757 -0.019201 -0.012660 -0.012273 -0.001170 0.010158 0.035977 0.057440 0.068539 0.081841 0.088234 0.090404 0.094491 0.099105 0.106664 0.114038 0.125488 0.127619 0.130868 0.138539 0.141189 0.155807 0.158111 0.165292 0.167006 0.172157 0.182260 0.185756 0.187736 0.194269 0.204772 0.208377 0.215897 0.218935 0.220651 0.229835 0.231663 0.240453 0.244596 0.252312 0.257799 0.259355 0.266649 0.277165 0.279016 0.281579 0.282832 0.295055 0.296385 0.307122 0.312264 0.319393 0.323897 0.328261 0.333744 0.336731 0.337263 0.343883 0.345085 0.349544 0.354360 0.358447 0.361561 0.363598 0.367754 0.376698 0.380226 0.381251 0.386415 0.391679 0.395724 0.400542 0.403772 0.407547 0.410359 0.417050 0.421164 0.425694 0.436764 0.437976 0.442308 0.448475 0.454831 0.462127 0.471702 0.481146 0.485625 0.503416 0.506175 0.520398 0.529290 0.532043 0.534559 0.538553 0.550760 0.565506 0.573395 0.587371 0.595610 0.598117 0.602694 0.617370 0.630794 0.636098 0.640566 0.646850 0.649014 0.677703 0.682469 0.692688 0.699294 0.709630 0.730595 0.735167 0.740464 0.753238 0.759693 0.773218 0.784166 0.790614 0.799873 0.806869 0.815689 0.818820 0.834833 0.880880 0.884669 0.910632 0.916661 0.919806 0.929052 0.944425 0.948137 0.957522 0.969105 0.991430 0.994498 0.996272 1.009084 1.022273 1.033295 1.060598 1.064209 1.090995 1.095489 1.098892 1.121786 1.140229 1.154132 1.158085 1.173294 1.186123 1.194622 1.218807 1.243498 1.271922 1.291017 1.342652 1.357791 1.378378 1.399132 1.426366 1.474779 1.531464 1.725110 1.737687 5.875257 5.878850 5.909195 5.910964 5.911844 5.914358 8.807999 8.838044 22.240575 22.302179 22.429701 22.438181 22.491125 22.508526 22.542013 22.568784 22.574047 22.585604 22.615319 22.649814 22.651637 22.667523 22.691817 22.703535 22.720441 22.734180 22.757440 22.792242 22.811761 31.555801 41.510453 41.525193 217.709582 217.744761 137.016879 137.016888 29.116253 29.116294 22.045161 15.959581 15.954027 15.953625 15.956269 15.956608 15.954341 15.954495 15.954524 15.954814 15.955262 15.953066 15.953589 15.953055 15.951543 15.953555 15.955115 15.953816 15.952329 15.953573 15.954826 15.954229 21.398134 21.398085 20.479173 20.479174 20.497520 20.497516 20.497441 20.497493 2.310724 2.817139 1.884802 1.584189 1.765040 1.812118 2.247710 2.277164 1.733230 1.868528 1.733235 1.891688 1.696692 1.831274 1.701361 1.831929 1.783639 1.609031 1.719990 1.686071 1.575441 1.668018 1.554872 1.476246 1.520706 1.195885 1.288950 1.580226 1.397501 1.592976 1.575935 1.255423 0.915771 1.494465 1.474604 1.519111 1.739250 1.653459 1.398984 1.222179 1.483327 1.421192 1.334478 1.123822 1.858304 1.459629 1.919647 2.496064 1.640651 1.648639 1.623573 1.485075 1.483847 1.582445 1.799299 2.339045 2.375406 1.438218 1.822455 1.284825 1.478946 1.620542 1.847617 1.642598 1.621996 1.574931 1.491392 1.468787 1.589348 2.575824 2.266580 2.036699 1.840303 2.157162 2.427368 2.041820 1.696233 1.328445 1.264513 1.450375 1.333269 1.308937 1.381755 1.509593 1.584821 1.630087 1.440281 1.440715 1.406046 1.266894 1.165893 1.664987 1.301752 1.603922 1.722154 1.970021 1.461562 1.340755 1.318581 1.691394 1.162776 1.586830 1.340079 1.885444 1.692356 1.597339 1.272919 1.247163 1.571725 1.649981 1.533542 1.346261 1.628596 1.489939 1.494821 1.375923 1.606158 1.504453 1.455231 1.799880 1.482361 1.712335 1.606465 1.494791 1.584615 1.652668 1.897181 2.055954 1.919049 1.833765 1.902621 1.708792 2.098651 1.630984 1.878051 1.530375 1.901492 1.875502 1.930792 1.898977 1.750710 2.508345 1.960822 2.154674 2.173328 2.122075 2.168852 2.098358 1.675632 2.260769 1.815016 1.940488 2.086169 1.692821 1.739163 1.931727 1.976771 2.069822 2.014115 2.259141 2.154880 2.066723 2.329726 2.690868 2.266419 2.302876 2.628905 3.044442 3.170636 2.515969 2.458142 2.541591 2.874526 2.631238 2.866672 3.415716 2.472338 3.048864 3.140989 2.399083 2.470717 2.348107 2.542659 2.306562 2.282716 2.582767 2.646022 2.643180 2.656371 2.563372 2.807159 2.800003 2.640733 2.658361 2.500564 2.688743 2.874850 2.810933 2.922005 2.779583 2.643404 2.713573 2.947469 2.934367 2.968481 2.979822 2.974729 2.986794 2.886067 2.843688 2.602125 2.911078 3.099874 2.842356 3.225703 3.208322 3.373442 2.970882 2.866453 2.860986 2.795908 3.055393 2.761749 2.772230 2.911968 2.878134 2.876919 3.015180 2.916911 2.892332 2.939470 4.030329 5.368391 5.486853 16.519172 16.519166 16.535914 16.549091 16.531188 16.573718 34.859465 34.878503 57.409610 57.408558 57.405754 57.394144 57.408952 57.409607 57.405575 57.402041 57.405570 57.413970 57.410706 57.401170 57.403803 57.395723 57.397159 57.390890 57.401308 57.397454 57.383223 57.388053 57.382438 80.067714 105.844680 105.839139 561.918797 561.958389 1.924386902366D+03 PT4263.500S 2018-03-16T18:29:30.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N C C C C 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 -0.021478 -0.023138 -0.245625 -0.238537 -0.103848 -0.706005 -0.001354 0.358171 0.313549 0.179354 0.220246 -0.460422 -0.418922 -0.378310 -0.363223 -0.142299 -0.156655 -0.237744 0.495664 -0.385893 0.205083 0.173107 -0.492321 -0.378865 -0.343705 -0.220020 0.247982 0.248948 0.270182 0.269254 0.282163 0.269971 0.254738 0.243535 0.299042 0.238817 0.260000 0.244241 0.244320 0.00000 -10.03322 -9.99208 -9.98824 -9.97199 -9.96672 -9.96112 -9.95683 -9.93642 -9.93389 -9.93171 -9.93016 -9.92814 -9.92667 -9.92427 -9.92298 -9.92224 -9.92220 -9.92165 -9.92028 -9.91818 -9.91332 -9.18276 -9.17888 -7.00848 -7.00456 -6.99482 -6.99450 -6.99098 -6.99062 -1.04725 -0.96418 -0.87278 -0.82465 -0.80845 -0.80447 -0.78750 -0.75250 -0.73236 -0.71734 -0.70742 -0.69657 -0.68722 -0.65145 -0.64308 -0.63831 -0.60716 -0.58448 -0.57547 -0.55573 -0.53478 -0.53306 -0.51836 -0.49179 -0.48346 -0.47736 -0.47509 -0.46278 -0.45141 -0.44995 -0.43258 -0.41597 -0.41440 -0.40976 -0.40745 -0.39969 -0.39193 -0.38440 -0.38181 -0.37905 -0.37583 -0.36641 -0.35410 -0.34529 -0.34083 -0.33913 -0.33433 -0.33370 -0.32934 -0.32688 -0.32007 -0.30961 -0.30728 -0.28790 -0.27522 -0.27114 -0.26597 -0.25098 -0.24179 -0.23435 -0.23226 -0.21577 -0.20382 -0.19077 -0.10529 -0.06723 -0.05428 -0.05042 -0.03776 -0.01920 -0.01266 -0.01227 -0.00117 0.01016 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6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22402 0.97466 1.01019 1.08762 0.92863 1.80261 1.78266 1.80226 0.22732 0.22894 0.22795 0.92155 0.66666 0.91060 0.95888 0.58976 0.98035 0.74383 1.22402 0.97459 1.01032 1.08727 0.92784 1.80221 1.78330 1.80206 0.22737 0.22886 0.22797 0.91631 0.67520 0.90797 0.95256 0.59870 0.97724 1.13241 0.85925 0.95449 0.90872 0.98147 1.22036 1.20456 0.19294 0.40309 0.40399 1.13242 0.85924 0.95532 0.90838 1.10497 1.16523 1.13446 0.33447 0.33994 0.31860 1.15965 0.83039 0.87313 0.76402 0.93110 1.02737 0.98777 -0.05035 0.29716 0.26841 1.17420 0.81412 0.71997 0.69760 0.91330 0.85704 0.93318 0.15286 0.18665 0.24470 1.17432 0.81365 0.74904 0.50918 0.91720 0.90747 0.79161 -0.06822 -0.03592 0.21842 1.17439 0.81374 0.75453 0.42390 0.90180 0.91653 0.76447 -0.17779 -0.10396 0.21365 1.17439 0.81374 0.75354 0.42956 0.90321 0.91277 0.76652 -0.14966 -0.08941 0.20830 1.17434 0.81372 0.75284 0.46786 0.92036 0.90498 0.78579 -0.15322 -0.06024 0.21338 1.17436 0.81387 0.76248 0.37875 0.86040 0.91952 0.80491 -0.08006 -0.01623 0.20171 1.17431 0.81401 0.74455 0.57646 0.93449 0.91124 0.79293 0.19380 0.08417 0.22736 1.17432 0.81399 0.74493 0.57605 0.93718 0.91033 0.78887 0.18748 0.04409 0.22842 1.17437 0.81397 0.75283 0.56093 0.95540 0.90536 0.75280 0.19443 0.02903 0.22771 1.17432 0.81401 0.74760 0.53803 0.91964 0.91642 0.79691 0.08325 0.09580 0.25122 1.17451 0.81392 0.74839 0.66442 0.94972 0.74999 0.82853 -0.03049 -0.04849 0.24920 1.17451 0.81396 0.75096 0.64681 0.94546 0.75296 0.82749 -0.02111 -0.03511 0.24869 1.17438 0.81407 0.75143 0.52856 0.90924 0.93087 0.77671 0.02687 0.08717 0.23481 1.17435 0.81397 0.75418 0.43012 0.90592 0.84136 0.86204 -0.13389 -0.02162 -0.13231 1.17445 0.81398 0.77029 0.54990 0.90479 0.82053 0.84506 0.03268 0.22585 0.24559 1.17439 0.81390 0.77252 0.31504 0.95465 0.80461 0.80416 -0.07550 0.12530 0.09358 1.17441 0.81393 0.77628 0.31807 0.76102 0.87956 0.91463 0.03041 0.09154 0.06532 1.17430 0.81400 0.74549 0.58504 0.91586 0.84099 0.87955 0.13488 0.20183 0.20026 1.17438 0.81407 0.75129 0.56334 0.90620 0.83790 0.86298 0.07595 0.21147 0.17837 1.17431 0.81414 0.74608 0.54568 0.93108 0.83991 0.86678 0.09493 0.16307 0.16066 1.17463 0.81398 0.77844 0.62247 0.74545 0.91300 0.83266 0.05813 0.14529 0.11926 0.50441 0.24557 0.50426 0.24470 0.51164 0.21894 0.51205 0.22089 0.51087 0.20633 0.51062 0.22155 0.51161 0.23354 0.51362 0.25427 0.50529 0.20343 0.51397 0.24935 0.51025 0.23246 0.51382 0.24264 0.51378 0.24229 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N C C C C 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 -0.068506 -0.067652 -0.261298 -0.253028 -0.088648 -0.693623 0.023246 0.318736 0.277030 0.180200 0.180287 -0.453324 -0.405652 -0.366821 -0.337197 -0.099692 -0.104633 -0.234119 0.505883 -0.383124 0.217351 0.174839 -0.492205 -0.375967 -0.336632 -0.203307 0.250027 0.251037 0.269418 0.267066 0.282802 0.267833 0.254855 0.232110 0.291280 0.236682 0.257286 0.243537 0.243922 0.00000 1.14320632e+00 -2.36162195e-01 3.53847898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9057 -0.6003 0.8994 3.1004 -130.4932 -179.8680 -163.5428 5.0660 -1.9100 -2.8482 27.4748 -21.9000 -5.5748 5.0660 -1.9100 -2.8482 160.0222 -41.7535 -3.2444 153.1793 29.3670 -43.3787 74.1662 -22.7754 9.1823 -30.9999 -11266.6789 -7564.5477 -633.2285 598.7489 -456.3672 372.7818 621.0450 -105.0028 572.9854 -3379.1447 -2139.0246 -1301.2334 94.7503 -27.1847 49.1310 0 -1931.8471651 6.846E-9 3.959E-5 20.4268187,-16.2821122,-4.1447066,3.7664161,-1.4200419,-2.1175966 C01 [X(C21H13Cl2N1O2)] 1.1432063 -0.2361622 0.3538479 @ 0.000001416 0.000026968 -0.000007942 0.000002305 -0.000046081 0.000009365 0.000019960 -0.000024205 -0.000017674 -0.000008527 -0.000061627 0.000029870 -0.000010423 -0.000077518 0.000053574 0.000003012 0.000000964 -0.000001250 -0.000059056 0.000043769 0.000004373 0.000008693 -0.000014022 0.000009147 -0.000012092 0.000015038 -0.000006874 -0.000029746 -0.000060304 0.000006763 -0.000003535 -0.000001083 -0.000009826 0.000038262 0.000068353 -0.000019598 0.000054664 -0.000077546 0.000017369 0.000029907 0.000034188 0.000001739 0.000083619 0.000116754 -0.000002990 -0.000065231 -0.000157014 0.000008694 -0.000052163 0.000176782 -0.000019442 0.000003387 -0.000082938 0.000008067 0.000018596 0.000008548 0.000069352 0.000007439 -0.000031164 -0.000141515 -0.000007219 -0.000001322 0.000026707 0.000035923 0.000042374 0.000002701 -0.000004147 0.000002731 -0.000011475 -0.000028167 0.000014759 0.000012299 0.000010260 0.000000983 -0.000030904 -0.000059582 0.000027115 -0.000034639 -0.000004197 0.000000782 0.000000449 -0.000003894 -0.000001974 0.000005822 -0.000010704 -0.000022807 0.000002649 -0.000020526 0.000012700 -0.000000475 0.000005539 0.000008785 -0.000002107 0.000035380 0.000001047 0.000013581 0.000011693 0.000008796 0.000003666 -0.000037109 0.000002452 0.000015723 -0.000006494 0.000006639 0.000000645 0.000008728 -0.000007251 -0.000001292 -0.000000542 -0.000007461 0.000011913 0.000023473 0.000024466 -0.000003380 0.000021097 0.000029322 -0.000003088 369.1361999999997 AuxInfo=1/0/N:24,18,14,25,23,6,13,12,15,20,26,19,9,8,17,16,10,11,22,21,7,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2/rA:39ClClOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s5s7;s8;s9;s10;s11;s1s12s15;s2s13;s14s17;;s5s19;s3;s4s21;s19s21;s19;s22s24;s3s4;s6;s6;s12;s13;s14;s15;s18;s20;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000270662 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H13Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.1361999999997 0 1 AuxInfo=1/0/N:24,18,14,25,23,6,13,12,15,20,26,19,9,8,17,16,10,11,22,21,7,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2/rA:39ClClOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s5s7;s8;s9;s10;s11;s1s12s15;s2s13;s14s17;;s5s19;s3;s4s21;s19s21;s19;s22s24;s3s4;s6;s6;s12;s13;s14;s15;s18;s20;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26436.inp" -scrdir="/scratch/" chk=000270662-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 000270662 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 35 35 16 16 14 12 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000064 0.149049 0.027123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.008841e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2261.5581982783 302 700 302 98 98 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.1361999999997 AuxInfo=1/0/N:24,18,14,25,23,6,13,12,15,20,26,19,9,8,17,16,10,11,22,21,7,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2/rA:39ClClOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s5s7;s8;s9;s10;s11;s1s12s15;s2s13;s14s17;;s5s19;s3;s4s21;s19s21;s19;s22s24;s3s4;s6;s6;s12;s13;s14;s15;s18;s20;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.521283 0.000000 10.266082 9.246341 0.000000 10.964459 11.145902 2.402190 0.000000 5.272795 7.283215 5.334111 6.438416 0.000000 5.429473 5.433011 9.565475 11.073428 4.863153 0.000000 4.626710 6.069993 7.435010 8.783742 2.453284 2.418278 0.000000 4.089439 6.463745 8.838692 10.168148 3.760497 1.523723 1.427102 0.000000 6.462818 4.090949 8.582848 10.217410 4.459292 1.522627 2.353706 2.380392 0.000000 6.075087 4.621897 7.244520 8.815311 3.091075 2.421655 1.472406 2.356418 1.430483 0.000000 4.125615 7.220817 6.721028 7.833119 1.414820 3.768319 1.424646 2.473169 3.752781 2.636342 0.000000 2.794092 7.853097 9.556179 10.701866 4.298783 2.635703 2.474179 1.405356 3.762393 3.697243 2.884963 0.000000 7.852798 2.792867 9.028759 10.789357 5.543746 2.640259 3.690938 3.763830 1.404754 2.468718 5.039268 5.119697 0.000000 7.222096 4.114699 6.242705 7.927563 3.173692 3.760809 2.631553 3.746189 2.466699 1.414525 3.343178 5.038425 2.867961 0.000000 2.786098 8.495999 7.637515 8.510500 2.490100 4.327271 2.447178 2.817693 4.746759 3.874301 1.428604 2.475985 6.120537 4.745449 0.000000 1.829411 8.736872 8.981717 9.913487 3.759357 3.868105 2.797529 2.402149 4.720962 4.248360 2.450681 1.411805 6.123836 5.401091 1.404494 0.000000 8.738200 1.828328 8.213354 10.044371 5.547339 3.873666 4.244291 4.723078 2.406838 2.793621 5.400736 6.126094 1.411683 2.437665 6.667672 6.938338 0.000000 8.491846 2.794516 6.824720 8.638149 4.562756 4.330848 3.865435 4.743769 2.823631 2.439051 4.735227 6.119466 2.478161 1.413898 6.117263 6.662772 1.410862 0.000000 6.928356 8.813989 3.765449 4.189450 2.436894 7.242121 4.853438 6.156572 6.684978 5.264322 3.745372 6.570758 7.589159 4.856858 4.377854 5.772092 7.273195 6.029742 0.000000 5.574212 8.321004 5.027157 5.655822 1.313399 5.996502 3.598070 4.809177 5.641176 4.277088 2.382826 5.138604 6.705926 4.231300 2.966310 4.341622 6.636209 5.563208 1.466655 0.000000 9.118281 9.165790 1.416248 2.324551 4.284967 8.826619 6.563512 7.959190 7.975311 6.572333 5.694815 8.570796 8.590800 5.730914 6.516479 7.896483 7.929627 6.544584 2.404890 3.759936 0.000000 9.592060 10.339903 2.323541 1.409016 5.107597 9.816683 7.487546 8.851632 9.045154 7.625427 6.484860 9.341218 9.719075 6.854240 7.132113 8.534833 9.091668 7.708472 2.794647 4.260692 1.417741 0.000000 7.843261 8.316331 2.516454 3.642062 2.902402 7.484823 5.190385 6.577737 6.711561 5.292135 4.311233 7.185996 7.435818 4.595684 5.182973 6.547134 6.918628 5.584954 1.433658 2.518893 1.388378 2.457389 0.000000 7.549654 10.034884 4.183795 3.746919 3.703173 8.429535 6.053148 7.282716 7.938864 6.539335 4.871287 7.557524 8.853557 6.148111 5.258987 6.627615 8.531396 7.281733 1.423302 2.489845 2.783205 2.395232 2.479946 0.000000 8.913734 10.768541 3.650383 2.516342 4.914746 9.676405 7.306528 8.591269 9.065375 7.648410 6.177669 8.927264 9.871734 7.069600 6.627142 8.009842 9.394789 8.067197 2.483028 3.806869 2.461923 1.397753 2.898480 1.417695 0.000000 11.376973 10.529771 1.484999 1.492374 6.577179 10.959184 8.780978 10.188645 9.983821 8.631124 7.984722 10.851501 10.421514 7.617670 8.813076 10.191171 9.567591 8.166321 4.664186 6.065026 2.316019 2.313636 3.677274 4.652519 3.684629 0.000000 5.707878 5.707306 10.370161 11.767788 5.585008 1.107414 3.182440 2.191733 2.192657 3.185058 4.459572 3.003193 3.010937 4.453497 4.900275 4.298797 4.305735 4.906140 7.889769 6.607740 9.576306 10.491309 8.241345 8.987825 10.262352 11.726512 0.000000 5.685709 5.706107 10.141553 11.768302 5.568570 1.107414 3.179053 2.189983 2.192269 3.185163 4.458654 2.995308 3.009173 4.453569 4.892899 4.287961 4.303186 4.904051 7.989373 6.761501 9.479918 10.535434 8.143054 9.225869 10.458037 11.572667 1.776724 0.000000 2.923577 8.362638 10.637697 11.789232 5.391942 2.942442 3.474531 2.192136 4.321745 4.546935 3.978184 1.093388 5.574395 5.937348 3.460896 2.184395 6.728468 6.905245 7.650988 6.211441 9.661252 10.425722 8.276675 8.605725 9.985961 11.939580 3.063195 3.048312 0.000000 8.364836 2.918637 10.100715 11.880295 6.561734 2.948698 4.542657 4.326205 2.190112 3.470915 5.941473 5.576031 1.093961 3.961732 6.907390 6.728241 2.182423 3.463528 8.659165 7.729623 9.682654 10.812639 8.525802 9.914346 10.952178 11.495982 3.070170 3.068566 5.837636 0.000000 7.260274 4.979682 5.207271 6.839432 2.545447 4.598840 2.940389 4.270638 3.457445 2.177991 3.165547 5.412619 3.960763 1.092839 4.588797 5.496546 3.435230 2.185188 3.862798 3.444285 4.644071 5.762905 3.523507 5.159032 6.015644 6.566605 5.310648 5.311448 6.407456 5.054565 0.000000 2.899230 9.408780 7.430156 8.069236 2.744279 5.419959 3.444632 3.910790 5.783170 4.804437 2.192386 3.456795 7.135240 5.503817 1.094100 2.170019 7.585609 6.908883 4.054085 2.779041 6.239371 6.697454 5.000921 4.736454 6.083114 8.495003 5.984291 5.961920 4.348879 7.959288 5.163004 0.000000 9.404830 2.910234 6.381199 8.236080 5.071519 5.424131 4.796457 5.780485 3.917136 3.437716 5.491796 7.134923 3.459072 2.185117 6.909755 7.581270 2.174842 1.093801 6.146094 5.934315 6.279991 7.447623 5.517181 7.339004 7.950285 7.655521 5.983407 5.981382 7.957951 4.351638 2.531684 7.608464 0.000000 5.065556 9.033113 5.940276 6.235438 2.120232 6.232838 3.937395 4.937135 6.091564 4.831351 2.657374 5.021892 7.243128 4.995523 2.778287 4.069536 7.314634 6.343312 2.191421 1.110416 4.595850 4.827755 3.488147 2.651347 4.068127 6.842996 6.713012 7.040398 6.033441 8.212709 4.327383 2.400946 6.788515 0.000000 7.664391 7.479718 2.857527 4.510462 2.596868 6.783448 4.601546 5.991643 5.940718 4.558175 3.924347 6.718851 6.610094 3.817605 4.955855 6.237891 6.082951 4.774844 2.193628 2.743015 2.186340 3.462377 1.092358 3.466395 3.990631 4.243574 7.614114 7.364026 7.795758 7.691227 2.792868 4.960348 4.745739 3.837306 0.000000 7.118899 10.543704 5.279117 4.668314 3.996678 8.499429 6.171688 7.273824 8.167622 6.823959 4.933589 7.389734 9.169514 6.615346 5.085268 6.375582 8.978531 7.811916 2.177931 2.686179 3.879113 3.392599 3.465484 1.096068 2.172851 5.690740 8.963317 9.332213 8.387601 10.194373 5.715079 4.473382 7.972315 2.372134 4.361193 0.000000 9.528217 11.747518 4.499408 2.829144 5.875284 10.598344 8.236024 9.478252 10.032704 8.628234 7.072050 9.737301 10.853721 8.079275 7.405942 8.758900 10.388042 9.069436 3.479871 4.689995 3.455789 2.176711 3.990706 2.201045 1.092300 4.225536 11.133429 11.406982 10.772945 11.926487 7.039183 6.783813 8.940408 4.760404 5.082896 2.529445 0.000000 12.155415 10.437298 2.121445 2.121945 7.183596 11.363623 9.277040 10.700886 10.286347 8.978947 8.591610 11.458510 10.597650 7.853448 9.519678 10.884120 9.633461 8.239029 5.343111 6.718558 3.042125 3.037183 4.340804 5.330551 4.344536 1.103081 12.090984 12.006885 12.548172 11.654657 6.838702 9.278245 7.606301 7.505500 4.835821 6.348032 4.809278 0.000000 11.818511 11.262766 2.121399 2.121982 7.208594 11.609453 9.424346 10.806813 10.673940 9.327626 8.589668 11.416497 11.132555 8.358024 9.342193 10.711325 10.302640 8.920503 5.349089 6.725424 3.046540 3.041445 4.345536 5.335432 4.348425 1.103002 12.431612 12.153603 12.492809 12.199343 7.322237 8.965805 8.426088 7.503188 4.835743 6.353387 4.812144 1.841259 0.000000 C21H13Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.1361999999997 AuxInfo=1/0/N:24,18,14,25,23,6,13,12,15,20,26,19,9,8,17,16,10,11,22,21,7,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2/rA:39ClClOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s5s7;s8;s9;s10;s11;s1s12s15;s2s13;s14s17;;s5s19;s3;s4s21;s19s21;s19;s22s24;s3s4;s6;s6;s12;s13;s14;s15;s18;s20;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1657476 0.0988642 0.0634324 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= 18145 NPrTT= 92389 LenC2= 14185 LenP2D= 43698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.26D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 278 278 278 278 278 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1931.52533544768 -1931.56673236957 -0.041396921883 -1931.73201087764 -0.165278508068 -1931.11381467219 0.618196205450 -1931.77903421995 -0.665219547762 -1931.84262282717 -0.063588607218 -1931.84672217403 -0.004099346866 -1931.84707885949 -0.000356685458 -1931.84711447799 -0.000035618497 -1931.84712294083 -0.000008462841 -1931.84720973479 -0.000086793963 -1931.84722618626 -0.000016451467 -1931.84722494831 0.000001237951 -1931.84722641409 -0.000001465787 -1931.84722643686 -0.000000022763 -1931.84722643845 -0.000000001597 -1931.84722643867 -0.000000000213 -1931.84722643872 -0.000000000053 -1931.84722643876 -0.000000000044 -1931.84722644 19 1.924386753415e+03 -9.064743139869e+03 2.946950961738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296356 IEndB= 296356 NGot= 939524096 MDV= 939335887 LenX= 939335887 LenY= 939244242 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 1.53D+03 2.77D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 3.39D+02 3.66D+00. 117 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.54D+00 1.54D-01. 117 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 2.08D-03 4.17D-03. 105 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 6.41D-07 7.50D-05. 24 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 7.26D-11 6.93D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 1.21D-14 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 600 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.672 20.269 369.308 -11.253 15.191 125.375 864.456 51.850 701.752 -46.145 49.238 223.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5416.400S 2018-03-16T18:52:15.000+01:00 -100.70375 -100.69984 -18.83136 -18.82627 -14.01392 -10.03322 -9.99208 -9.98824 -9.97199 -9.96672 -9.96113 -9.95683 -9.93643 -9.93389 -9.93171 -9.93016 -9.92814 -9.92667 -9.92427 -9.92298 -9.92224 -9.92220 -9.92166 -9.92028 -9.91819 -9.91334 -9.18276 -9.17888 -7.00847 -7.00455 -6.99482 -6.99450 -6.99097 -6.99061 -1.04725 -0.96418 -0.87278 -0.82465 -0.80845 -0.80447 -0.78750 -0.75250 -0.73236 -0.71734 -0.70742 -0.69657 -0.68722 -0.65145 -0.64308 -0.63831 -0.60716 -0.58449 -0.57548 -0.55573 -0.53478 -0.53306 -0.51836 -0.49179 -0.48346 -0.47736 -0.47509 -0.46278 -0.45141 -0.44995 -0.43258 -0.41597 -0.41440 -0.40976 -0.40745 -0.39969 -0.39193 -0.38440 -0.38181 -0.37905 -0.37582 -0.36641 -0.35410 -0.34530 -0.34083 -0.33913 -0.33434 -0.33370 -0.32934 -0.32688 -0.32007 -0.30961 -0.30728 -0.28791 -0.27522 -0.27114 -0.26597 -0.25098 -0.24179 -0.23435 -0.23226 -0.21577 -0.20382 -0.19077 -0.10530 -0.06722 -0.05428 -0.05042 -0.03776 -0.01920 -0.01266 -0.01227 -0.00117 0.01016 0.03596 0.05743 0.06854 0.08183 0.08821 0.09040 0.09449 0.09911 0.10666 0.11403 0.12549 0.12761 0.13086 0.13853 0.14118 0.15580 0.15809 0.16529 0.16697 0.17216 0.18225 0.18574 0.18772 0.19426 0.20477 0.20837 0.21579 0.21890 0.22057 0.22983 0.23165 0.24043 0.24455 0.25228 0.25780 0.25935 0.26662 0.27711 0.27900 0.28153 0.28278 0.29504 0.29635 0.30711 0.31224 0.31939 0.32389 0.32828 0.33371 0.33673 0.33727 0.34387 0.34506 0.34954 0.35435 0.35844 0.36156 0.36358 0.36774 0.37668 0.38023 0.38125 0.38642 0.39168 0.39571 0.40054 0.40376 0.40754 0.41035 0.41701 0.42116 0.42567 0.43674 0.43799 0.44232 0.44848 0.45484 0.46211 0.47169 0.48115 0.48560 0.50340 0.50619 0.52042 0.52928 0.53204 0.53456 0.53854 0.55078 0.56549 0.57342 0.58739 0.59561 0.59811 0.60270 0.61738 0.63080 0.63610 0.64058 0.64686 0.64904 0.67774 0.68245 0.69270 0.69931 0.70962 0.73061 0.73518 0.74048 0.75325 0.75968 0.77325 0.78417 0.79062 0.79986 0.80686 0.81569 0.81883 0.83486 0.88088 0.88464 0.91063 0.91667 0.91979 0.92906 0.94444 0.94816 0.95753 0.96904 0.99140 0.99450 0.99624 1.00909 1.02231 1.03327 1.06053 1.06418 1.09094 1.09549 1.09889 1.12179 1.14022 1.15416 1.15807 1.17329 1.18611 1.19462 1.21882 1.24348 1.27190 1.29098 1.34262 1.35776 1.37838 1.39913 1.42636 1.47477 1.53143 1.72509 1.73769 5.87526 5.87885 5.90922 5.91094 5.91186 5.91434 8.80801 8.83805 22.24057 22.30218 22.42970 22.43818 22.49112 22.50852 22.54201 22.56878 22.57404 22.58560 22.61532 22.64981 22.65163 22.66752 22.69181 22.70353 22.72043 22.73418 22.75744 22.79224 22.81176 31.55580 41.51045 41.52519 217.70959 217.74477 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N C C C C 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 -0.068460 -0.067620 -0.261262 -0.252984 -0.088500 -0.693578 0.023357 0.318687 0.276986 0.179924 0.180265 -0.453213 -0.405586 -0.366742 -0.337339 -0.099837 -0.104627 -0.234085 0.505853 -0.383194 0.217374 0.174858 -0.492295 -0.375886 -0.336688 -0.203422 0.250021 0.251024 0.269393 0.267058 0.282829 0.267881 0.254855 0.232139 0.291309 0.236674 0.257323 0.243600 0.243908 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C C -0.068460 -0.067620 -0.261262 -0.252984 -0.088500 -0.192533 0.023357 0.318687 0.276986 0.179924 0.180265 -0.183820 -0.138528 -0.083913 -0.069458 -0.099837 -0.104627 0.020770 0.505853 -0.151055 0.217374 0.174858 -0.200986 -0.139211 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