Gaussian 09 GINC-KIMIK2077 CBGUSER 000032971 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 375.0795999999998 0 1 AuxInfo=1/0/N:18,19,22,23,16,17,12,13,24,25,20,21,14,15,1,2,8,9,10,11,4,6,5,7,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:31ClClOO1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s4s6;s5s7;;;s3s8s12;s3s9s13;s12;s13;s12;s13;s10s16;s11s17;s18;s19;s1s20s22;s2s21s23;s16;s17;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19485.inp" -scrdir="/scratch/" chk=000032971.chk nprocshared=4 mem=3GB #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 000032971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 6 7 8 8 9 10 11 12 12 12 13 13 13 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 14 15 10 11 10 11 9 14 15 20 21 14 16 18 15 17 19 20 26 21 27 22 28 23 29 24 25 24 30 25 31 1.7288 1.7288 1.3573 1.3611 1.253 1.253 1.253 1.253 1.3824 1.3069 1.3127 1.4236 1.4237 1.4426 1.395 1.3947 1.4338 1.3993 1.3991 1.3949 1.0882 1.395 1.0884 1.3948 1.0871 1.3948 1.0875 1.3949 1.3948 1.3949 1.0872 1.395 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 8 4 4 6 5 5 7 14 14 16 15 15 17 3 3 8 3 3 9 12 12 20 13 13 21 12 12 22 13 13 23 10 10 16 11 11 17 18 18 24 19 19 25 1 1 20 2 2 21 3 8 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 15 14 15 6 20 20 7 21 21 16 18 18 17 19 19 8 12 12 9 13 13 20 26 26 21 27 27 22 28 28 23 29 29 16 24 24 17 25 25 24 30 30 25 31 31 20 22 22 21 23 23 100.7253 105.5998 105.8972 122.3235 118.8359 118.8406 122.3245 118.8366 118.8389 120.0606 119.9342 120.0052 120.373 120.2459 119.3811 114.2072 115.6236 130.1692 113.5705 115.9508 130.4786 119.9992 118.8508 121.15 120.3078 118.607 121.0852 119.9973 122.1403 117.8624 120.3146 121.8719 117.8136 118.3833 121.6218 119.9948 118.3788 121.6228 119.9984 120.0066 119.0768 120.9166 120.0026 119.084 120.9133 121.777 118.2261 119.9969 121.7783 118.2261 119.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 9 9 8 8 4 4 6 6 5 5 7 7 16 16 18 18 14 14 18 18 14 14 16 16 17 17 19 19 15 15 19 19 15 15 17 17 12 12 26 26 13 13 27 27 12 12 28 28 13 13 29 29 10 10 16 16 11 11 17 17 18 18 30 30 19 19 31 31 3 3 3 3 8 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 14 14 15 15 9 14 14 15 15 20 20 20 20 21 21 21 21 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 8 12 9 13 15 3 12 3 13 16 24 16 24 17 25 17 25 3 8 3 8 20 26 20 26 22 28 22 28 3 9 3 9 21 27 21 27 23 29 23 29 10 24 10 24 11 25 11 25 24 30 24 30 25 31 25 31 1 22 1 22 2 23 2 23 1 20 1 20 2 21 2 21 -0.0068 -179.981 -0.0027 179.9488 -0.0137 0.0131 179.9827 0.0104 -179.9323 0.0024 179.9097 179.9839 -0.1088 -0.0004 179.9164 179.9793 -0.1038 179.9904 0.0212 -0.0096 -179.9788 -179.9952 -0.0055 0.0047 179.9945 179.9952 0.0011 -0.0047 -179.9989 179.9912 -0.0672 0.0094 179.9509 -179.9871 0.0024 -0.0052 179.9844 179.9967 -0.0113 0.0147 -179.9933 179.9136 0.0047 -0.0759 -179.9848 179.9184 0.0002 -0.0709 -179.9891 -0.0047 -179.9749 179.9896 0.0195 -0.0193 -179.9869 179.9884 0.0207 0.005 -179.9201 179.9108 -0.0142 -0.0009 -179.9202 179.9146 -0.0047 -179.9135 0.0142 0.0561 179.9838 -179.9079 0.0142 0.0591 179.9813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75232 LenC2= 10765 LenP2D= 33974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.21D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01377 0.01379 0.01379 0.01525 0.01641 0.01914 0.01916 0.01962 0.01962 0.01983 0.02047 0.02106 0.02124 0.02130 0.02146 0.02153 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02428 0.02521 0.09729 0.12900 0.15999 0.16000 0.16000 0.16000 0.16005 0.19072 0.22370 0.23045 0.23486 0.24307 0.24599 0.24659 0.24758 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25010 0.25380 0.26356 0.32640 0.33607 0.35007 0.35067 0.35111 0.35119 0.35137 0.35158 0.37738 0.39803 0.40381 0.41226 0.41910 0.42220 0.42445 0.42560 0.44425 0.45894 0.46221 0.46358 0.46471 0.46481 0.46482 0.46797 0.49479 0.49941 0.51253 0.58584 0.59836 0.71352 0.77317 0.81969 0.82124 0.82143 RFO step: Lambda=-2.28878523D-06. 1 2 0.00082777 0.00000027 0.00000131 0.00000130 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 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 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 3.40403 3.40399 2.68228 2.68292 2.43942 2.43941 2.42693 2.42694 2.70141 2.53138 2.53093 2.83082 2.83087 2.75119 2.67087 2.68464 2.75126 2.67086 2.68462 2.66510 2.06684 2.66517 2.06682 2.65220 2.06665 2.65226 2.06661 2.68718 2.68719 2.67310 2.06619 2.67311 2.06620 1.78824 1.86764 1.86800 2.16446 2.04134 2.07739 2.16444 2.04131 2.07743 2.07866 2.12096 2.08357 2.07855 2.12094 2.08370 1.95056 2.08680 2.24583 1.95034 2.08652 2.24632 2.10357 2.10837 2.07124 2.10349 2.10848 2.07122 2.09407 2.09532 2.09379 2.09398 2.09541 2.09380 2.01881 2.16775 2.09663 2.01877 2.16777 2.09665 2.11181 2.09979 2.07158 2.11184 2.09980 2.07154 2.18765 2.01882 2.07671 2.18767 2.01880 2.07672 -0.00004 -3.14158 -0.00003 -3.14156 -0.00010 0.00008 -3.14156 0.00008 -3.14158 -0.00244 3.13923 3.13985 -0.00167 -0.00256 3.13911 3.13993 -0.00158 3.14159 0.00005 0.00001 -3.14153 3.14152 -0.00006 -0.00008 3.14152 3.14155 0.00002 -0.00002 -3.14156 3.14143 -0.00009 -0.00017 3.14150 3.14151 -0.00008 -0.00008 3.14152 3.14157 0.00003 -0.00003 -3.14156 -3.14142 0.00010 0.00016 -3.14150 -3.14142 0.00010 0.00016 -3.14150 0.00012 -3.14146 -3.14153 0.00008 0.00012 -3.14146 -3.14153 0.00008 -0.00044 3.14150 3.14123 -0.00001 -0.00044 3.14151 3.14123 -0.00001 -3.14137 -0.00010 0.00021 3.14148 -3.14137 -0.00010 0.00021 3.14148 -0.00003 -0.00002 0.00017 0.00009 0.00008 0.00009 -0.00008 -0.00009 0.00024 -0.00010 0.00002 0.00035 0.00034 0.00033 0.00004 0.00014 0.00030 0.00004 0.00014 0.00031 0.00002 0.00029 0.00002 0.00013 0.00003 0.00011 0.00004 0.00033 0.00032 0.00023 0.00001 0.00023 0.00001 0.00011 0.00007 0.00000 0.00016 -0.00001 -0.00015 0.00016 0.00000 -0.00016 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00010 -0.00003 0.00013 -0.00009 0.00000 0.00009 0.00011 -0.00013 0.00002 0.00012 -0.00014 0.00002 -0.00001 0.00008 -0.00006 0.00000 0.00006 -0.00006 0.00003 0.00010 -0.00013 0.00005 0.00008 -0.00013 0.00007 -0.00008 0.00001 0.00007 -0.00008 0.00002 0.00006 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00001 0.00000 0.00011 0.00011 0.00010 0.00010 -0.00009 0.00013 0.00015 0.00008 0.00008 0.00006 0.00005 0.00008 0.00007 0.00004 0.00007 0.00013 0.00003 0.00012 0.00003 0.00008 0.00003 0.00007 0.00003 0.00020 0.00020 0.00012 0.00002 0.00012 0.00002 -0.00037 -0.00015 -0.00010 0.00021 -0.00008 -0.00010 0.00021 -0.00008 -0.00010 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00033 -0.00019 -0.00014 0.00030 -0.00017 -0.00012 0.00006 -0.00008 0.00002 0.00007 -0.00009 0.00001 -0.00004 0.00007 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00010 -0.00006 -0.00004 0.00010 -0.00006 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00007 -0.00001 -0.00005 0.00007 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00030 0.00029 -0.00030 -0.00031 0.00033 0.00032 -0.00033 -0.00034 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00003 0.00037 0.00023 -0.00001 0.00000 -0.00020 -0.00020 0.00056 -0.00027 -0.00010 0.00082 0.00079 0.00067 -0.00001 0.00020 0.00059 -0.00001 0.00020 0.00046 0.00004 0.00042 0.00004 0.00014 0.00005 0.00010 0.00007 0.00041 0.00039 0.00035 0.00002 0.00034 0.00002 0.00057 0.00033 0.00008 0.00044 0.00008 -0.00052 0.00048 0.00010 -0.00058 0.00006 -0.00004 -0.00002 0.00012 -0.00003 -0.00009 -0.00055 -0.00003 0.00058 -0.00042 0.00004 0.00038 0.00030 -0.00050 0.00020 0.00034 -0.00055 0.00021 -0.00010 0.00039 -0.00029 -0.00005 0.00034 -0.00029 0.00020 0.00012 -0.00032 0.00026 0.00007 -0.00033 0.00018 -0.00030 0.00012 0.00016 -0.00031 0.00015 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00010 -0.00002 0.00009 -0.00003 0.00028 -0.00023 -0.00010 -0.00023 -0.00009 -0.00052 -0.00052 -0.00027 -0.00027 -0.00006 -0.00006 -0.00073 -0.00073 0.00010 -0.00004 0.00008 -0.00006 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00015 0.00001 0.00013 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00005 0.00001 0.00002 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00008 0.00000 -0.00008 0.00001 -0.00007 0.00001 -0.00007 -0.00001 0.00007 -0.00002 0.00006 -0.00001 0.00006 -0.00002 0.00006 -0.00001 0.00002 0.00038 0.00023 0.00010 0.00011 -0.00010 -0.00010 0.00048 -0.00013 0.00005 0.00089 0.00087 0.00072 0.00004 0.00028 0.00066 0.00004 0.00028 0.00059 0.00007 0.00054 0.00008 0.00023 0.00008 0.00018 0.00010 0.00061 0.00059 0.00047 0.00004 0.00046 0.00004 0.00020 0.00018 -0.00003 0.00065 -0.00002 -0.00063 0.00068 0.00001 -0.00069 0.00003 -0.00002 -0.00001 0.00009 0.00000 -0.00009 -0.00022 -0.00022 0.00044 -0.00013 -0.00014 0.00026 0.00036 -0.00058 0.00021 0.00041 -0.00064 0.00023 -0.00014 0.00046 -0.00032 -0.00009 0.00040 -0.00031 0.00017 0.00022 -0.00038 0.00022 0.00017 -0.00039 0.00026 -0.00038 0.00012 0.00024 -0.00039 0.00015 0.00009 -0.00001 -0.00008 0.00006 0.00003 -0.00008 0.00009 -0.00002 0.00008 -0.00004 0.00026 -0.00022 -0.00010 -0.00021 -0.00008 -0.00021 -0.00023 -0.00057 -0.00058 0.00027 0.00026 -0.00105 -0.00106 0.00010 -0.00003 0.00008 -0.00006 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00014 0.00000 0.00013 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00004 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00001 -0.00007 0.00002 -0.00005 0.00000 -0.00006 0.00000 0.00006 -0.00001 0.00005 0.00000 0.00006 -0.00001 0.00005 3.40403 3.40401 2.68266 2.68315 2.43952 2.43952 2.42684 2.42684 2.70189 2.53124 2.53098 2.83172 2.83173 2.75192 2.67091 2.68492 2.75193 2.67090 2.68490 2.66568 2.06691 2.66570 2.06690 2.65243 2.06673 2.65244 2.06672 2.68779 2.68777 2.67357 2.06623 2.67357 2.06624 1.78844 1.86782 1.86797 2.16511 2.04132 2.07676 2.16512 2.04133 2.07674 2.07869 2.12094 2.08356 2.07864 2.12093 2.08361 1.95034 2.08658 2.24627 1.95022 2.08639 2.24658 2.10393 2.10779 2.07146 2.10390 2.10784 2.07144 2.09392 2.09578 2.09348 2.09389 2.09581 2.09348 2.01897 2.16797 2.09625 2.01899 2.16793 2.09626 2.11207 2.09941 2.07170 2.11208 2.09941 2.07169 2.18775 2.01881 2.07663 2.18772 2.01883 2.07663 0.00006 3.14159 0.00005 3.14158 0.00016 -0.00014 3.14153 -0.00013 3.14153 -0.00265 3.13900 3.13928 -0.00225 -0.00229 3.13937 3.13888 -0.00265 -3.14150 0.00002 0.00009 -3.14158 3.14151 -0.00005 -0.00008 3.14155 3.14156 0.00002 -0.00004 -3.14158 3.14157 -0.00009 -0.00003 3.14149 3.14150 -0.00007 -0.00007 3.14154 3.14157 0.00002 -0.00004 -3.14158 -3.14140 0.00014 0.00017 -3.14148 -3.14140 0.00013 0.00016 -3.14149 0.00010 -3.14147 -3.14154 0.00007 0.00010 -3.14147 -3.14154 0.00007 -0.00043 3.14145 3.14122 -0.00008 -0.00043 3.14146 3.14123 -0.00007 -3.14137 -0.00004 0.00020 3.14153 -3.14137 -0.00005 0.00020 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000097 0.003209 0.000828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.827871e-06 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 1 2 3 3 4 5 6 7 8 8 9 10 11 12 12 12 13 13 13 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 14 15 10 11 10 11 9 14 15 20 21 14 16 18 15 17 19 20 26 21 27 22 28 23 29 24 25 24 30 25 31 1.8013 1.8013 1.4194 1.4197 1.2909 1.2909 1.2843 1.2843 1.4295 1.3395 1.3393 1.498 1.498 1.4559 1.4134 1.4206 1.4559 1.4134 1.4206 1.4103 1.0937 1.4103 1.0937 1.4035 1.0936 1.4035 1.0936 1.422 1.422 1.4145 1.0934 1.4145 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 14 9 8 4 4 6 5 5 7 14 14 16 15 15 17 3 3 8 3 3 9 12 12 20 13 13 21 12 12 22 13 13 23 10 10 16 11 11 17 18 18 24 19 19 25 1 1 20 2 2 21 3 8 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 15 14 15 6 20 20 7 21 21 16 18 18 17 19 19 8 12 12 9 13 13 20 26 26 21 27 27 22 28 28 23 29 29 16 24 24 17 25 25 24 30 30 25 31 31 20 22 22 21 23 23 102.4584 107.008 107.0282 124.0145 116.96 119.0254 124.0135 116.9586 119.0279 119.0982 121.5218 119.38 119.0923 121.5208 119.3869 111.7588 119.5648 128.6764 111.7465 119.5489 128.7045 120.5258 120.8007 118.6735 120.521 120.807 118.6719 119.9813 120.0531 119.9656 119.9762 120.0582 119.9656 115.6691 124.2029 120.128 115.6671 124.2038 120.1291 120.998 120.3091 118.6928 120.9998 120.3099 118.6904 125.3434 115.6697 118.9869 125.3441 115.6689 118.987 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 15 15 14 14 14 9 9 8 8 4 4 6 6 5 5 7 7 16 16 18 18 14 14 18 18 14 14 16 16 17 17 19 19 15 15 19 19 15 15 17 17 12 12 26 26 13 13 27 27 12 12 28 28 13 13 29 29 10 10 16 16 11 11 17 17 18 18 30 30 19 19 31 3 3 3 3 8 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 14 14 15 15 9 14 14 15 15 20 20 20 20 21 21 21 21 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 8 12 9 13 15 3 12 3 13 16 24 16 24 17 25 17 25 3 8 3 8 20 26 20 26 22 28 22 28 3 9 3 9 21 27 21 27 23 29 23 29 10 24 10 24 11 25 11 25 24 30 24 30 25 31 25 31 1 22 1 22 2 23 2 23 1 20 1 20 2 21 2 -0.0021 180.0007 -0.0017 180.0016 -0.0056 0.0048 180.0017 0.0045 180.0008 -0.1396 179.8648 179.9001 -0.0955 -0.1466 179.8577 179.905 -0.0907 -180.0003 0.003 0.0006 -179.9962 179.996 -0.0035 -0.0048 179.9957 179.9978 0.001 -0.0014 -179.9982 179.9907 -0.0054 -0.0095 179.9944 179.9951 -0.0044 -0.0047 179.9958 179.9985 0.0019 -0.0017 -179.9983 -179.9901 0.0057 0.0094 -179.9948 -179.9901 0.0058 0.0094 -179.9947 0.0067 -179.9924 -179.9965 0.0043 0.0071 -179.9923 -179.9963 0.0044 -0.0255 179.995 179.9791 -0.0004 -0.0253 179.9951 179.9791 -0.0005 -179.9873 -0.0058 0.0119 179.9934 -179.9875 -0.006 0.0119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 375.0795999999998 AuxInfo=1/0/N:18,19,22,23,16,17,12,13,24,25,20,21,14,15,1,2,8,9,10,11,4,6,5,7,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:31ClClOO1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s4s6;s5s7;;;s3s8s12;s3s9s13;s12;s13;s12;s13;s10s16;s11s17;s18;s19;s1s20s22;s2s21s23;s16;s17;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.885200 0.000000 6.650043 6.658575 0.000000 4.314988 12.890204 6.279594 0.000000 12.887914 4.315044 6.285380 11.447901 0.000000 2.572545 13.717720 7.090240 2.195224 12.887867 0.000000 13.716490 2.572587 7.097725 12.888845 2.195268 14.089100 0.000000 6.884870 8.083901 2.237115 5.049861 6.435862 6.478793 7.847306 0.000000 8.074868 6.893947 2.237101 6.427661 5.057953 7.838381 6.487844 1.382400 0.000000 3.062583 12.707586 6.050240 1.252966 11.690996 1.253040 12.956309 5.263605 6.634032 0.000000 12.705968 3.062596 6.057211 11.691767 1.253009 12.956032 1.253036 6.642857 5.272545 11.802900 0.000000 4.517977 9.011603 2.369990 4.088923 8.408715 4.720290 9.420206 2.494248 3.568107 3.704376 8.330255 0.000000 9.003076 4.526777 2.369920 8.401928 4.093460 9.412379 4.727835 3.568323 2.494547 8.322714 3.711000 4.709301 0.000000 5.960506 7.906938 1.357268 4.984333 6.985496 5.997894 8.091361 1.306863 2.142563 4.878601 6.964657 1.442622 3.449912 0.000000 7.904659 5.960532 1.361090 6.987176 4.984390 8.091259 5.997969 2.151346 1.312686 6.965068 4.878678 3.457177 1.433847 2.093402 0.000000 4.023212 10.310423 3.654333 2.694150 9.343295 3.556295 10.543582 2.991654 4.313357 2.420846 9.401623 1.394957 5.902340 2.458280 4.547810 0.000000 10.308488 4.023256 3.660790 9.344348 2.694250 10.543309 3.556406 4.322303 3.000795 9.401714 2.420961 5.909735 1.399307 4.547451 2.458242 6.992400 0.000000 3.990903 8.948227 2.725607 4.923242 9.010986 4.958421 9.731668 3.709735 4.542333 4.213125 8.745622 1.394744 5.034875 2.456532 4.054750 2.416015 6.373994 0.000000 8.947828 3.990889 2.734247 9.013835 4.923219 9.733036 4.958424 4.550599 3.716986 8.747557 4.213110 5.043484 1.399102 4.058203 2.456501 6.376476 2.415900 4.977801 0.000000 2.733923 11.413317 4.785840 2.305915 10.694958 2.306032 11.813615 4.384179 5.690503 1.423623 10.699676 2.416090 7.118391 3.736227 5.822653 1.394915 8.280522 2.789879 7.431333 0.000000 11.411950 2.733860 4.793311 10.696312 2.306066 11.813754 2.306116 5.699566 4.393405 10.700178 1.423745 7.126253 2.423681 5.823120 3.736246 8.281070 1.394994 7.429761 2.789745 9.528300 0.000000 2.686155 10.199373 4.120410 4.721970 10.405788 4.154112 11.094912 4.902249 5.865848 3.730489 10.127982 2.415803 6.417329 3.734936 5.446121 2.789686 7.765258 1.394824 6.272321 2.416056 8.798381 0.000000 10.199369 2.686183 4.129038 10.408630 4.722048 11.096441 4.154196 5.874421 4.910387 10.130024 3.730557 6.425940 2.423427 5.449442 3.734943 7.767813 2.789693 6.272914 1.394813 8.800152 2.415984 7.513401 0.000000 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0.83052 0.89574 0.58471 1.00067 0.98636 0.99034 0.12745 0.10249 0.30545 1.15950 0.83052 0.89575 0.58467 1.00054 0.98638 0.99038 0.12732 0.10251 0.30546 1.17423 0.81381 0.75417 0.43307 0.91186 0.93618 0.81363 -0.13308 -0.30617 0.22006 1.17423 0.81382 0.75393 0.43377 0.91314 0.93531 0.81368 -0.13545 -0.30694 0.22013 1.17433 0.81365 0.79510 0.25852 0.87937 0.84567 0.85961 -0.07023 0.15061 0.20087 1.17433 0.81365 0.79484 0.26108 0.87928 0.84317 0.86083 -0.07341 0.15308 0.20263 1.17432 0.81388 0.75362 0.60019 0.91151 0.99241 0.73152 0.14104 0.20727 0.17974 1.17432 0.81388 0.75357 0.60148 0.91046 0.99182 0.73059 0.14202 0.20749 0.18020 1.17435 0.81392 0.75548 0.56689 0.95546 0.93369 0.73889 0.13411 0.08854 0.21687 1.17436 0.81392 0.75552 0.56805 0.95505 0.93205 0.73820 0.13500 0.08973 0.21747 1.17422 0.81385 0.76258 0.28668 0.87093 0.89669 0.86955 -0.14015 -0.28185 0.20630 1.17422 0.81385 0.76251 0.28662 0.87100 0.89651 0.86988 -0.14028 -0.28145 0.20620 1.17434 0.81401 0.75324 0.51510 0.90777 0.95839 0.76903 -0.07668 0.15189 0.21509 1.17434 0.81401 0.75322 0.51513 0.90757 0.95836 0.76945 -0.07619 0.15074 0.21507 1.17435 0.81385 0.74757 0.69121 0.85885 0.92827 0.81421 0.04449 0.08936 0.24276 1.17435 0.81385 0.74764 0.69186 0.85875 0.92850 0.81381 0.04356 0.08816 0.24273 0.50229 0.16238 0.50232 0.16290 0.51514 0.21652 0.51514 0.21752 0.51226 0.21601 0.51219 0.21604 -0.0354 8.5261 -0.0034 8.5262 -224.5489 -159.5865 -151.9423 -0.0645 -0.0316 0.0027 -45.8563 19.1061 26.7503 -0.0645 -0.0316 0.0027 -1.1536 -5.3027 -0.0300 -0.0812 143.1245 -0.1468 0.0583 -37.5728 -0.0240 0.1225 -24576.1838 -2056.6945 -149.2896 -2.0391 -0.9655 -0.6305 -0.0669 0.0035 -0.0734 -3901.0092 -3251.6467 -375.9267 0.1623 -0.3408 -0.0302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0795999999998 AuxInfo=1/0/N:18,19,22,23,16,17,12,13,24,25,20,21,14,15,1,2,8,9,10,11,4,6,5,7,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:31ClClOO1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s4s6;s5s7;;;s3s8s12;s3s9s13;s12;s13;s12;s13;s10s16;s11s17;s18;s19;s1s20s22;s2s21s23;s16;s17;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.496453 0.000000 6.895650 6.895564 0.000000 4.603495 13.100940 6.345281 0.000000 13.101218 4.603523 6.345481 11.147077 0.000000 2.877372 14.218159 7.322813 2.273888 12.856971 0.000000 14.218407 2.877495 7.322976 12.856922 2.273876 14.365253 0.000000 7.019490 8.280694 2.284461 4.934634 6.347543 6.510208 7.932519 0.000000 8.280496 7.019701 2.284385 6.347039 4.935132 7.932066 6.510663 1.429526 0.000000 3.314113 13.102990 6.219625 1.290884 11.593102 1.284277 13.141639 5.251795 6.678525 0.000000 13.103239 3.314149 6.219791 11.593054 1.290879 13.141641 1.284281 6.678981 5.252252 11.907436 0.000000 4.639165 9.376316 2.484647 4.109475 8.469198 4.843692 9.702179 2.520197 3.658340 3.782195 8.537247 0.000000 9.376536 4.639098 2.484770 8.469007 4.109440 9.702082 4.843713 3.658557 2.520316 8.537133 3.782188 4.919501 0.000000 6.094939 8.186624 1.419402 4.954754 7.016083 6.099568 8.306846 1.339548 2.226697 4.931728 7.119012 1.455869 3.606769 0.000000 8.186926 6.094910 1.419740 7.015869 4.954680 8.306776 6.099579 2.226801 1.339311 7.118913 4.931706 3.606887 1.455906 2.213558 0.000000 4.158418 10.641286 3.766233 2.696858 9.301581 3.632602 10.738711 2.986310 4.368074 2.462374 9.524419 1.413362 6.080304 2.473554 4.674881 0.000000 10.641516 4.158445 3.766396 9.301428 2.696823 10.738643 3.632656 4.368411 2.986624 9.524340 2.462397 6.080375 1.413359 4.674907 2.473508 7.109043 0.000000 4.062315 9.458198 2.899056 4.989969 9.228166 5.117947 10.190614 3.782690 4.694239 4.321893 9.113053 1.420649 5.349036 2.510077 4.274094 2.446625 6.664555 0.000000 9.458213 4.062330 2.898897 9.227792 4.990009 10.190314 5.118080 4.694238 3.782642 9.112737 4.321975 5.348747 1.420642 4.273637 2.510091 6.664234 2.446704 5.405508 0.000000 2.868869 11.827603 4.936098 2.379877 10.696265 2.400062 12.078947 4.395910 5.767945 1.498008 10.881519 2.451823 7.348690 3.773259 5.985977 1.410309 8.446372 2.826757 7.792435 0.000000 11.827791 2.868858 4.936197 10.696126 2.379875 12.078867 2.400116 5.768294 4.396253 10.881432 1.498030 7.348702 2.451794 5.985936 3.773239 8.446344 1.410345 7.792675 2.826818 9.755455 0.000000 2.730075 10.769336 4.302373 4.821468 10.624699 4.329821 11.587172 4.962492 6.010077 3.851217 10.515856 2.445556 6.748361 3.787886 5.670074 2.815434 8.068039 1.403484 6.740610 2.443883 9.187960 0.000000 10.769356 2.730046 4.302250 10.624366 4.821471 11.586899 4.329916 6.010153 4.962547 10.515570 3.851251 6.748094 2.445514 5.669669 3.787897 8.067750 2.815481 6.740598 1.403517 9.187744 2.443890 8.041044 0.000000 1.801337 11.895240 5.162129 3.704414 11.309828 2.920959 12.477471 5.228428 6.479176 2.580878 11.341908 2.841966 7.646661 4.297632 6.414519 2.454435 8.879664 2.452668 7.834996 1.421996 10.097267 1.414543 9.185305 0.000000 11.895327 1.801314 5.162108 11.309588 3.704422 12.477284 2.921052 6.479396 5.228642 11.341714 2.580910 7.646518 2.841925 6.414282 4.297626 8.879496 2.454481 7.835087 2.452722 10.097146 1.421997 9.185391 1.414548 10.243655 0.000000 5.027475 10.811620 4.115184 2.290865 8.995491 3.894022 10.615072 2.683796 4.111718 2.613344 9.362767 2.185615 6.178267 2.701964 4.725018 1.093723 7.032353 3.445568 6.968766 2.159960 8.419496 3.909012 8.358398 3.436604 9.019180 0.000000 10.811984 5.027473 4.115501 8.995494 2.290785 10.615159 3.894006 4.112251 2.684332 9.362847 2.613319 6.178540 2.185674 4.725311 2.701969 7.032549 1.093716 6.969253 3.445656 8.419691 2.159970 8.358839 3.909052 9.019503 3.436625 6.788418 0.000000 4.895672 8.618457 2.556744 6.053051 8.842838 6.195033 9.588073 4.084748 4.691888 5.415286 8.585781 2.184125 4.807343 2.745336 3.973767 3.439373 6.191293 1.093622 4.620201 3.920375 7.192818 2.167731 5.888429 3.440687 7.072782 4.354798 6.653817 0.000000 8.618443 4.895657 2.556496 8.842418 6.053080 9.587731 6.195146 4.691770 4.084580 8.585417 5.415351 4.806956 2.184158 3.973173 2.745412 6.190889 3.439445 4.620117 1.093605 7.192521 3.920418 5.888387 2.167747 7.072641 3.440716 6.653261 4.354895 3.727657 0.000000 2.799783 11.026352 4.955420 5.802265 11.296571 5.008702 12.089444 5.921632 6.863891 4.738088 11.081663 3.439718 7.300220 4.677497 6.366871 3.908765 8.671401 2.171200 7.090126 3.429679 9.694302 1.093382 8.304343 2.163687 9.539990 5.002275 9.068453 2.501519 6.137829 0.000000 11.026337 2.799708 4.955260 11.296214 5.802256 12.089140 5.008774 6.863924 5.921654 11.081348 4.738102 7.299892 3.439700 6.366395 4.677544 8.671063 3.908815 7.090037 2.171241 9.694045 3.429672 8.304280 1.093385 9.539858 2.163667 9.067977 5.002317 6.137775 2.501559 8.427525 0.000000 0.5884492 0.0552706 0.0505250 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= 246 246 246 246 246 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 14535 NPrTT= 75232 LenC2= 10592 LenP2D= 33185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.94D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2049.94236903468 -2049.80037644438 0.141992590299 -2050.22289611210 -0.422519667718 -2048.82595577466 1.396940337439 -2050.36081875085 -1.534862976190 -2050.51069160912 -0.149872858276 -2050.51830692112 -0.007615312000 -2050.51963543342 -0.001328512300 -2050.51962927502 0.000006158402 -2050.51980214473 -0.000172869710 -2050.51980707586 -0.000004931131 -2050.51996863825 -0.000161562388 -2050.51997769921 -0.000009060959 -2050.51996321854 0.000014480673 -2050.51997808543 -0.000014866892 -2050.51997933771 -0.000001252286 -2050.51997935984 -0.000000022125 -2050.51997936128 -0.000000001436 -2050.51997936142 -0.000000000144 -2050.51997936141 0.000000000007 -2050.51997936146 -0.000000000047 -2050.51997936 21 2.045420192326e+03 -9.281304897797e+03 2.958430420218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253800 IEndB= 253800 NGot= 402653184 MDV= 402493587 LenX= 402493587 LenY= 402415862 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. -1.39374695e-02 3.35441734e+00 -1.34829954e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.023927390 0.036631156 0.000005016 -0.023901154 0.036593703 0.000015981 -0.002031411 0.024396586 -0.000026649 -0.015722536 -0.051253012 0.000092538 0.015722740 -0.051141666 -0.000105323 0.045259462 0.009886927 -0.000010847 -0.045203259 0.009870158 0.000044089 0.021604755 -0.029765667 -0.000032638 -0.025832446 -0.026665955 0.000028957 0.004622966 -0.004384235 -0.000091672 -0.004549146 -0.004547388 0.000094867 -0.004021187 -0.011138415 -0.000041324 -0.006223102 -0.006420178 -0.000035984 0.061564192 0.016233080 0.000022616 -0.050938724 0.008624836 0.000047316 -0.003363168 -0.011262141 -0.000023810 0.006552667 -0.010785857 0.000022586 0.002873393 0.020031206 -0.000023010 -0.000937111 0.017254425 0.000047023 -0.022759866 0.004478915 0.000053404 0.023476343 0.004611185 -0.000056695 -0.008506511 0.006594458 -0.000009295 0.008735955 0.005850013 -0.000004263 -0.004937561 0.003850708 0.000031225 0.004817726 0.003979096 -0.000041795 0.003452859 -0.004059421 0.000008248 -0.003619832 -0.004019956 -0.000004545 -0.005182147 -0.000438199 0.000001144 0.005017638 -0.000359543 -0.000008351 0.003711404 0.003675953 -0.000006184 -0.003610331 0.003679228 0.000007376 0.061564192 0.016971950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2050.56287478133 -2050.56492248806 -0.002047706738 -2050.56490171872 0.000020769342 -2050.56494255397 -0.000040835247 -2050.56494721870 -0.000004664727 -2050.56495792688 -0.000010708185 -2050.56510296308 -0.000145036194 -2050.56510599801 -0.000003034929 -2050.56510317816 0.000002819841 -2050.56510609248 -0.000002914313 -2050.56510630774 -0.000000215258 -2050.56510631236 -0.000000004624 -2050.56510631266 -0.000000000301 -2050.56510631273 -0.000000000066 -2050.56510631 14 2.043188326835e+03 -9.153191479267e+03 2.895983261695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253800 IEndB= 253800 NGot= 402653184 MDV= 402493587 LenX= 402493587 LenY= 402415862 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. (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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74386 1.22397 0.97523 1.00925 1.10204 0.91608 1.78588 1.79926 1.80169 0.22835 0.22715 0.22758 0.71179 0.88420 0.90751 0.60637 0.83861 0.94407 0.74386 1.22397 0.97523 1.00925 1.10204 0.91608 1.78588 1.79926 1.80169 0.22835 0.22715 0.22758 0.71176 0.88423 0.90751 0.60632 0.83864 0.94407 1.13244 0.85916 0.95890 0.90759 0.99410 1.19280 1.22138 0.17352 0.36770 0.45699 1.13277 0.85880 0.99311 0.93181 1.32901 0.91402 1.04037 0.41922 0.20302 0.36765 1.13277 0.85880 0.99311 0.93181 1.32896 0.91408 1.04037 0.41919 0.20305 0.36765 1.13279 0.85877 0.99549 0.93129 0.91647 1.33856 1.02389 0.19742 0.41456 0.36072 1.13279 0.85877 0.99549 0.93129 0.91641 1.33862 1.02389 0.19740 0.41460 0.36072 1.16011 0.82985 0.91631 0.82769 0.87242 1.06980 0.86873 0.07140 0.20729 0.28132 1.16011 0.82985 0.91625 0.82747 0.87249 1.07004 0.86867 0.07128 0.20737 0.28127 1.15966 0.83048 0.89456 0.64368 0.97062 0.96951 0.96821 0.11107 0.12059 0.31075 1.15966 0.83048 0.89456 0.64369 0.97061 0.96952 0.96821 0.11105 0.12062 0.31075 1.17428 0.81387 0.75139 0.46928 0.89379 0.93001 0.80961 -0.13255 -0.30418 0.22404 1.17428 0.81387 0.75139 0.46928 0.89377 0.93001 0.80961 -0.13250 -0.30429 0.22404 1.17448 0.81373 0.79354 0.31784 0.86064 0.81881 0.84101 -0.07852 0.13046 0.21094 1.17448 0.81373 0.79355 0.31790 0.86064 0.81864 0.84111 -0.07855 0.13058 0.21093 1.17436 0.81389 0.75403 0.61937 0.89957 0.98893 0.72786 0.12389 0.19115 0.18766 1.17436 0.81389 0.75403 0.61938 0.89956 0.98891 0.72787 0.12393 0.19112 0.18768 1.17439 0.81396 0.75564 0.57686 0.94611 0.92437 0.73609 0.13234 0.09916 0.21813 1.17439 0.81396 0.75564 0.57688 0.94611 0.92437 0.73610 0.13229 0.09919 0.21813 1.17436 0.81388 0.75946 0.38101 0.86216 0.85777 0.85469 -0.15925 -0.26238 0.21583 1.17436 0.81388 0.75946 0.38107 0.86216 0.85774 0.85468 -0.15928 -0.26232 0.21583 1.17438 0.81404 0.75496 0.52499 0.90211 0.95006 0.76521 -0.07829 0.14433 0.22153 1.17438 0.81404 0.75496 0.52500 0.90211 0.95005 0.76520 -0.07830 0.14431 0.22153 1.17447 0.81391 0.74298 0.72445 0.81917 0.91279 0.80492 0.03530 0.05382 0.24081 1.17447 0.81391 0.74297 0.72442 0.81916 0.91281 0.80494 0.03527 0.05385 0.24081 0.49796 0.16865 0.49796 0.16866 0.51104 0.22104 0.51104 0.22101 0.50893 0.21974 0.50893 0.21975 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O O O O N N N N C C C C C C C C C C C C C C H H H H H H 0.067105 0.067112 -0.264589 -0.189792 -0.189795 -0.169966 -0.169965 -0.104922 -0.104806 0.020864 0.020867 0.370459 0.370539 0.117077 0.116979 -0.480704 -0.480728 -0.377066 -0.377060 0.502462 0.502418 -0.173302 -0.173280 -0.322610 -0.322605 0.333397 0.333386 0.267925 0.267951 0.271329 0.271323 0.00000 -4.85908058e-04 3.52612858e+00 -2.83053794e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0012 8.9625 -0.0007 8.9625 -218.8863 -159.6161 -153.5424 -0.0067 0.0074 0.0003 -41.5380 17.7322 23.8058 -0.0067 0.0074 0.0003 0.1452 11.0065 0.0439 0.0753 169.4570 0.0170 0.0450 -35.5599 0.0032 0.0814 -25646.2052 -2167.6868 -152.1718 -1.5809 1.9352 -1.0996 0.1081 0.3685 0.1226 -4122.4642 -3482.3310 -396.0264 0.0203 -0.1516 -0.3268 0 -2050.5651063 9.751E-9 1.203E-4 -30.882509,13.1834438,17.6990653,-0.0049563,0.0054776,0.0002062 C01 [X(C14H6Cl2N4O5)] -0.0004859 3.5261286 -0.0002831 @ -0.000037120 0.000005725 -0.000001081 0.000026436 0.000004921 0.000001349 -0.000056341 0.000056678 0.000000349 -0.000087539 -0.000056332 -0.000032619 0.000089246 -0.000062079 0.000042053 -0.000113849 0.000095586 -0.000041877 0.000121412 0.000103036 0.000051248 0.000152127 0.000156075 -0.000011436 -0.000162412 -0.000019984 0.000010778 0.000403430 -0.000333251 0.000106684 -0.000404511 -0.000326767 -0.000133289 0.000212151 -0.000019468 0.000002971 -0.000166828 -0.000069596 -0.000001634 -0.000026207 -0.000353347 0.000007871 0.000080560 -0.000140748 -0.000008596 -0.000163257 0.000033009 -0.000008203 0.000123149 0.000072123 0.000009671 -0.000174029 0.000063748 0.000000381 0.000118545 0.000061060 -0.000001437 0.000112275 -0.000021426 -0.000030321 -0.000102802 -0.000036815 0.000036638 -0.000023218 0.000109174 0.000000313 0.000043466 0.000106108 -0.000000813 0.000251771 0.000207319 0.000004862 -0.000236930 0.000199346 -0.000003979 -0.000074053 -0.000008402 -0.000000218 0.000081186 -0.000010653 0.000000308 0.000020542 0.000070460 -0.000000475 -0.000010991 0.000071448 0.000000525 -0.000041715 0.000022034 -0.000000393 0.000045506 0.000021018 0.000000369 375.0795999999998 AuxInfo=1/0/N:18,19,22,23,16,17,12,13,24,25,20,21,14,15,1,2,8,9,10,11,4,6,5,7,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:31ClClOO1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s4s6;s5s7;;;s3s8s12;s3s9s13;s12;s13;s12;s13;s10s16;s11s17;s18;s19;s1s20s22;s2s21s23;s16;s17;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000032971 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H6Cl2N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.0795999999998 0 1 AuxInfo=1/0/N:18,19,22,23,16,17,12,13,24,25,20,21,14,15,1,2,8,9,10,11,4,6,5,7,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:31ClClOO1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s4s6;s5s7;;;s3s8s12;s3s9s13;s12;s13;s12;s13;s10s16;s11s17;s18;s19;s1s20s22;s2s21s23;s16;s17;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2024.inp" -scrdir="/scratch/" chk=000032971-Freq.chk nprocshared=4 mem=3GB #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 000032971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000404 0.000120 0.005796 0.001784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.577879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2163.4548334249 278 648 278 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0795999999998 AuxInfo=1/0/N:18,19,22,23,16,17,12,13,24,25,20,21,14,15,1,2,8,9,10,11,4,6,5,7,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:31ClClOO1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s4s6;s5s7;;;s3s8s12;s3s9s13;s12;s13;s12;s13;s10s16;s11s17;s18;s19;s1s20s22;s2s21s23;s16;s17;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.496453 0.000000 6.895650 6.895564 0.000000 4.603494 13.100940 6.345281 0.000000 13.101219 4.603523 6.345480 11.147077 0.000000 2.877372 14.218159 7.322814 2.273887 12.856971 0.000000 14.218407 2.877495 7.322975 12.856922 2.273876 14.365253 0.000000 7.019491 8.280693 2.284461 4.934635 6.347543 6.510208 7.932519 0.000000 8.280497 7.019701 2.284384 6.347039 4.935132 7.932066 6.510663 1.429526 0.000000 3.314113 13.102990 6.219625 1.290884 11.593103 1.284277 13.141639 5.251795 6.678525 0.000000 13.103239 3.314149 6.219791 11.593054 1.290879 13.141641 1.284281 6.678981 5.252252 11.907436 0.000000 4.639166 9.376315 2.484647 4.109476 8.469198 4.843692 9.702178 2.520197 3.658340 3.782196 8.537247 0.000000 9.376536 4.639098 2.484770 8.469007 4.109441 9.702082 4.843713 3.658557 2.520316 8.537133 3.782188 4.919501 0.000000 6.094939 8.186624 1.419403 4.954754 7.016084 6.099568 8.306847 1.339548 2.226697 4.931728 7.119013 1.455868 3.606769 0.000000 8.186926 6.094910 1.419740 7.015869 4.954681 8.306776 6.099579 2.226801 1.339311 7.118913 4.931707 3.606887 1.455906 2.213558 0.000000 4.158418 10.641286 3.766233 2.696858 9.301581 3.632602 10.738711 2.986310 4.368075 2.462374 9.524420 1.413362 6.080305 2.473553 4.674881 0.000000 10.641516 4.158444 3.766396 9.301429 2.696823 10.738643 3.632655 4.368412 2.986625 9.524341 2.462397 6.080375 1.413360 4.674908 2.473509 7.109043 0.000000 4.062315 9.458198 2.899056 4.989968 9.228166 5.117947 10.190614 3.782690 4.694239 4.321893 9.113054 1.420649 5.349036 2.510077 4.274093 2.446625 6.664556 0.000000 9.458213 4.062330 2.898897 9.227792 4.990010 10.190314 5.118081 4.694238 3.782641 9.112737 4.321977 5.348746 1.420642 4.273637 2.510091 6.664234 2.446704 5.405508 0.000000 2.868869 11.827602 4.936099 2.379877 10.696265 2.400063 12.078947 4.395910 5.767946 1.498008 10.881519 2.451823 7.348690 3.773259 5.985977 1.410309 8.446372 2.826757 7.792435 0.000000 11.827791 2.868858 4.936197 10.696125 2.379875 12.078867 2.400116 5.768293 4.396252 10.881432 1.498031 7.348702 2.451794 5.985936 3.773239 8.446344 1.410344 7.792675 2.826818 9.755454 0.000000 2.730076 10.769335 4.302373 4.821467 10.624699 4.329821 11.587172 4.962491 6.010076 3.851217 10.515856 2.445555 6.748360 3.787886 5.670073 2.815433 8.068039 1.403483 6.740610 2.443883 9.187959 0.000000 10.769356 2.730045 4.302249 10.624366 4.821470 11.586899 4.329916 6.010153 4.962547 10.515571 3.851252 6.748094 2.445514 5.669669 3.787897 8.067751 2.815481 6.740598 1.403517 9.187744 2.443889 8.041044 0.000000 1.801338 11.895240 5.162130 3.704413 11.309828 2.920959 12.477471 5.228427 6.479176 2.580878 11.341908 2.841967 7.646661 4.297632 6.414519 2.454435 8.879665 2.452668 7.834996 1.421995 10.097266 1.414544 9.185306 0.000000 11.895328 1.801314 5.162107 11.309589 3.704421 12.477285 2.921051 6.479396 5.228642 11.341714 2.580910 7.646518 2.841925 6.414283 4.297626 8.879496 2.454481 7.835087 2.452723 10.097147 1.421997 9.185391 1.414548 10.243655 0.000000 5.027474 10.811620 4.115185 2.290864 8.995492 3.894021 10.615073 2.683796 4.111718 2.613344 9.362768 2.185616 6.178268 2.701964 4.725018 1.093723 7.032354 3.445567 6.968766 2.159960 8.419496 3.909012 8.358398 3.436603 9.019181 0.000000 10.811984 5.027473 4.115500 8.995494 2.290785 10.615159 3.894006 4.112251 2.684331 9.362847 2.613319 6.178540 2.185674 4.725311 2.701969 7.032549 1.093716 6.969253 3.445657 8.419691 2.159970 8.358838 3.909052 9.019503 3.436625 6.788418 0.000000 4.895673 8.618456 2.556745 6.053051 8.842837 6.195033 9.588073 4.084748 4.691888 5.415286 8.585781 2.184125 4.807343 2.745336 3.973767 3.439374 6.191293 1.093623 4.620200 3.920375 7.192818 2.167731 5.888429 3.440687 7.072782 4.354798 6.653817 0.000000 8.618443 4.895657 2.556495 8.842418 6.053080 9.587730 6.195146 4.691769 4.084579 8.585417 5.415351 4.806955 2.184158 3.973173 2.745412 6.190888 3.439445 4.620117 1.093604 7.192520 3.920417 5.888386 2.167748 7.072641 3.440716 6.653261 4.354895 3.727656 0.000000 2.799783 11.026351 4.955420 5.802264 11.296571 5.008703 12.089444 5.921632 6.863890 4.738088 11.081663 3.439718 7.300220 4.677497 6.366870 3.908764 8.671402 2.171200 7.090126 3.429679 9.694302 1.093382 8.304343 2.163687 9.539991 5.002274 9.068453 2.501520 6.137829 0.000000 11.026337 2.799707 4.955260 11.296214 5.802256 12.089140 5.008774 6.863924 5.921654 11.081348 4.738103 7.299892 3.439700 6.366395 4.677544 8.671064 3.908815 7.090037 2.171241 9.694045 3.429671 8.304280 1.093386 9.539858 2.163667 9.067978 5.002317 6.137775 2.501560 8.427525 0.000000 C14H6Cl2N4O5 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 0 375.0795999999998 AuxInfo=1/0/N:18,19,22,23,16,17,12,13,24,25,20,21,14,15,1,2,8,9,10,11,4,6,5,7,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:31ClClOO1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s4s6;s5s7;;;s3s8s12;s3s9s13;s12;s13;s12;s13;s10s16;s11s17;s18;s19;s1s20s22;s2s21s23;s16;s17;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5884493 0.0552706 0.0505250 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= 14535 NPrTT= 75232 LenC2= 10592 LenP2D= 33185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.94D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2049.95573079475 -2049.66392290715 0.291807887601 -2050.14036398212 -0.476441074967 -2048.06225764075 2.078106341366 -2050.31891874148 -2.256661100731 -2050.48875663740 -0.169837895919 -2050.55896641883 -0.070209781430 -2050.56466112619 -0.005694707358 -2050.56492769529 -0.000266569096 -2050.56495744502 -0.000029749736 -2050.56497275481 -0.000015309789 -2050.56510033372 -0.000127578909 -2050.56507977396 0.000020559761 -2050.56510386209 -0.000024088133 -2050.56510265231 0.000001209784 -2050.56510497901 -0.000002326701 -2050.56510630876 -0.000001329749 -2050.56510631157 -0.000000002810 -2050.56510631218 -0.000000000609 -2050.56510631242 -0.000000000243 -2050.56510631244 -0.000000000023 -2050.56510631 21 2.043188333322e+03 -9.153191592317e+03 2.895983319257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254248 IEndB= 254248 NGot= 402653184 MDV= 402493139 LenX= 402493139 LenY= 402415414 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652592 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= 620000000 NMat= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.82D-14 1.04D-09 XBig12= 1.42D+03 2.69D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.82D-14 1.04D-09 XBig12= 1.57D+03 1.15D+01. 93 vectors produced by pass 2 Test12= 1.82D-14 1.04D-09 XBig12= 5.27D+00 2.85D-01. 93 vectors produced by pass 3 Test12= 1.82D-14 1.04D-09 XBig12= 1.41D-02 1.22D-02. 92 vectors produced by pass 4 Test12= 1.82D-14 1.04D-09 XBig12= 3.63D-06 2.52D-04. 37 vectors produced by pass 5 Test12= 1.82D-14 1.04D-09 XBig12= 3.61D-10 2.02D-06. 2 vectors produced by pass 6 Test12= 1.82D-14 1.04D-09 XBig12= 9.16D-14 3.84D-08. 2 vectors produced by pass 7 Test12= 1.82D-14 1.04D-09 XBig12= 3.51D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 505 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 485.772 0.005 236.044 -0.049 -0.017 78.874 878.070 0.021 622.318 -0.306 -0.058 118.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3216.800S Wed May 3 00:32:54 2017 -100.74469 -100.74469 -18.89347 -18.82132 -18.82131 -18.81881 -18.81881 -14.23422 -14.23421 -14.07434 -14.07431 -10.04457 -10.04456 -10.02777 -10.02777 -10.01578 -10.01577 -9.98962 -9.98961 -9.97464 -9.97463 -9.97197 -9.97196 -9.97128 -9.97127 -9.22348 -9.22347 -7.04992 -7.04992 -7.03585 -7.03585 -7.03404 -7.03404 -1.13270 -1.13269 -1.10445 -0.97660 -0.97660 -0.94619 -0.87257 -0.86923 -0.83969 -0.81830 -0.80260 -0.77751 -0.77331 -0.74181 -0.72418 -0.68194 -0.67444 -0.64552 -0.63698 -0.60621 -0.59495 -0.57920 -0.55703 -0.52999 -0.52135 -0.49152 -0.49131 -0.49107 -0.48892 -0.48882 -0.48278 -0.47843 -0.47513 -0.46262 -0.45118 -0.44776 -0.44492 -0.43872 -0.42620 -0.40725 -0.39876 -0.39745 -0.39415 -0.37994 -0.37639 -0.36082 -0.34360 -0.33850 -0.31118 -0.31061 -0.30741 -0.30435 -0.29566 -0.29475 -0.28582 -0.28571 -0.27604 -0.27344 -0.27341 -0.26508 -0.25110 -0.25099 -0.24939 -0.16000 -0.15921 -0.14059 -0.11558 -0.08672 -0.08314 -0.05914 -0.05894 -0.04193 -0.03060 0.01825 0.03134 0.04174 0.04759 0.05508 0.05814 0.07660 0.08179 0.10774 0.11094 0.11804 0.11848 0.12305 0.12940 0.13947 0.14375 0.16293 0.16854 0.17810 0.18027 0.19716 0.20028 0.20066 0.20293 0.20492 0.20512 0.22024 0.22776 0.24509 0.24600 0.26333 0.27449 0.27670 0.27734 0.28059 0.28214 0.28686 0.28814 0.29241 0.30154 0.31500 0.32063 0.32979 0.33251 0.33637 0.33976 0.34224 0.34338 0.34708 0.35012 0.35532 0.36365 0.36559 0.37801 0.38758 0.39354 0.41425 0.41987 0.43605 0.43892 0.44299 0.45285 0.45811 0.45813 0.47330 0.48315 0.49159 0.50893 0.50971 0.51203 0.51333 0.51926 0.52323 0.54734 0.55416 0.56061 0.56188 0.57517 0.57943 0.59474 0.60544 0.60563 0.61920 0.62938 0.64082 0.64741 0.64754 0.64901 0.65440 0.68109 0.68594 0.68651 0.68722 0.70946 0.71127 0.72010 0.72243 0.72672 0.73040 0.76098 0.77111 0.79005 0.80279 0.82138 0.83109 0.87499 0.88522 0.88966 0.92695 0.94379 0.94989 0.96382 0.96832 0.98194 0.98686 1.02357 1.02576 1.04056 1.05831 1.07071 1.10092 1.10876 1.14341 1.16768 1.19214 1.20367 1.26504 1.30947 1.31926 1.34719 1.35013 1.39829 1.40266 1.49746 1.53692 1.55067 1.71369 1.73148 1.73215 5.83864 5.83878 5.87162 5.87266 5.89884 5.89926 8.81044 8.81526 22.18798 22.29978 22.44461 22.45535 22.51129 22.51428 22.55795 22.56620 22.62550 22.62583 22.64934 22.65464 22.72183 22.72557 31.31671 31.31731 31.43602 31.50508 41.43116 41.43284 41.46434 41.53546 41.53698 217.71584 217.72117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O O O O N N N N C C C C C C C C C C C C C C H H H H H H 0.067105 0.067112 -0.264589 -0.189792 -0.189795 -0.169966 -0.169966 -0.104923 -0.104806 0.020864 0.020867 0.370459 0.370538 0.117076 0.116980 -0.480705 -0.480728 -0.377066 -0.377060 0.502464 0.502418 -0.173303 -0.173281 -0.322610 -0.322604 0.333397 0.333386 0.267924 0.267951 0.271329 0.271323 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 Cl Cl O O O O O N N N N C C C C C C C C C C C C C C 0.067105 0.067112 -0.264589 -0.189792 -0.189795 -0.169966 -0.169966 -0.104923 -0.104806 0.020864 0.020867 0.370459 0.370538 0.117076 0.116980 -0.147308 -0.147343 -0.109142 -0.109109 0.502464 0.502418 0.098026 0.098042 -0.322610 -0.322604 0.00000 -1.02203167e-04 3.52613252e+00 -2.83274825e-04 4.85771950e+02 5.31776156e-03 2.36043531e+02 -4.88856234e-02 -1.71761387e-02 7.88740863e+01 -43.0356 -42.8192 -7.1085 -5.2464 -1.2258 -0.0012 -0.0009 -0.0001 15.0018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -43.0160 -42.8184 14.9840 19.7460 32.0974 63.4934 64.4514 98.8817 125.5932 133.8597 136.2717 177.5921 214.0377 223.0089 232.2451 252.6201 292.6507 310.9614 322.4763 331.2567 355.3917 374.4678 421.4198 431.9048 432.2610 469.1435 475.7260 509.6339 532.4880 542.0229 567.2165 600.0474 652.9110 653.0763 654.1940 666.9501 700.2296 717.5322 722.4994 724.4159 727.4720 727.4823 818.5901 827.5512 840.2505 843.5744 886.0728 897.6551 961.9581 967.2722 969.7459 981.8490 982.9087 1007.3749 1023.1285 1024.3969 1080.2800 1102.5065 1103.1372 1149.0312 1151.7107 1190.8603 1193.6784 1200.4129 1247.3243 1252.7271 1268.9959 1362.7307 1370.4534 1378.2851 1378.4386 1413.8349 1415.1617 1430.4811 1436.7427 1517.8538 1530.4228 1562.4634 1566.8412 1614.0467 1614.8224 3164.5190 3164.7447 3176.7898 3176.9224 3183.1867 3183.3509 16.2711 16.2840 10.0989 12.9859 12.1733 9.1883 12.5346 10.0423 6.6324 5.3357 13.4170 7.9766 19.9910 19.2692 8.8373 14.2351 11.0395 14.5994 6.9836 13.8417 13.1715 7.4604 8.6376 3.5575 3.5918 10.4129 7.3879 7.4969 5.0913 5.1407 7.6438 7.4171 7.8768 7.8733 9.8618 7.4301 4.9471 10.4961 5.3686 11.2189 5.5596 5.6896 9.9811 9.8846 1.3824 1.4003 13.9239 13.4167 10.5096 1.4712 1.4845 1.3615 1.3591 8.0698 6.7764 5.2963 4.2198 2.1561 2.4097 1.6438 1.5195 11.0960 14.1135 3.4084 1.5725 1.3992 2.9812 4.0177 4.7890 9.5919 9.6318 4.5262 4.5899 3.5479 3.2002 7.5405 8.6662 8.2862 8.3695 6.7072 6.6801 1.0890 1.0890 1.0922 1.0922 1.0978 1.0978 0.0177 0.0176 0.0013 0.0030 0.0074 0.0218 0.0307 0.0579 0.0616 0.0563 0.1468 0.1482 0.5396 0.5646 0.2808 0.5352 0.5571 0.8318 0.4279 0.8949 0.9802 0.6164 0.9038 0.3910 0.3954 1.3503 0.9851 1.1472 0.8506 0.8898 1.4490 1.5735 1.9784 1.9785 2.4867 1.9473 1.4292 3.1839 1.6511 3.4688 1.7335 1.7741 3.9406 3.9884 0.5750 0.5871 6.4409 6.3696 5.7299 0.8110 0.8225 0.7733 0.7736 4.8250 4.1794 3.2746 2.9015 1.5441 1.7277 1.2786 1.1875 9.2712 11.8484 2.8937 1.4415 1.2938 2.8285 4.3959 5.2994 10.7358 10.7828 5.3307 5.4158 4.2774 3.8921 10.2355 11.9593 11.9186 12.1059 10.2950 10.2632 6.4253 6.4260 6.4942 6.4947 6.5540 6.5547 0.0648 0.0000 0.0000 1.0081 0.6162 0.0008 2.5582 0.1279 0.4778 0.0000 0.4273 2.3010 0.4341 0.0819 0.0000 1.7475 0.6412 7.7530 1.1262 0.2699 0.3942 0.0000 2.3721 1.8471 0.0032 0.7241 5.4059 27.4887 27.9566 0.0002 4.2165 23.3010 4.4561 17.3369 0.0010 12.5779 0.0000 32.4447 18.1207 27.5933 5.4550 0.7665 11.1852 12.4212 0.0007 58.7479 7.0881 30.7464 2.3456 0.0053 36.7966 0.0033 6.6264 67.6672 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