Gaussian 09 GINC-KIMIK2028 CBGUSER 000244772 EM64L-G09RevD.01 24-Jan-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 231.6128999999999 0 1 AuxInfo=1/0/N:17,14,15,10,11,5,8,9,12,13,3,7,6,16,4,1,2/E:(2,3)(4,5)(7,8)(9,10)/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/rA:32ClOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s1s12s13;s14s15;s3;s3;s4;s5;s5;s8;s9;s10;s11;s2;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1963.inp" -scrdir="/scratch/" chk=000244772.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 000244772 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 16 4 27 4 5 18 19 6 20 7 21 22 8 9 10 11 12 23 13 24 14 25 15 26 16 28 16 29 17 30 17 31 32 1.7276 1.4453 0.9758 1.5376 1.5346 1.1086 1.1081 1.5136 1.118 1.5041 1.111 1.1105 1.4035 1.4023 1.4036 1.4032 1.397 1.0891 1.397 1.0944 1.3971 1.0881 1.3976 1.0876 1.3968 1.0893 1.3963 1.0896 1.3987 1.0889 1.3983 1.0888 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 18 2 2 2 3 3 6 3 3 3 7 7 21 4 4 8 5 5 10 6 6 12 6 6 13 7 7 14 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 1 1 12 14 14 15 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 27 5 18 19 18 19 19 3 6 20 6 20 20 7 21 22 21 22 22 8 9 9 10 11 11 12 23 23 13 24 24 14 25 25 15 26 26 16 28 28 16 29 29 17 30 30 17 31 31 12 13 13 15 32 32 110.5934 112.3864 109.6553 109.7365 109.6732 109.8265 105.3214 110.9603 106.0385 105.9445 112.9094 110.4714 110.2059 110.849 109.803 109.7962 110.6217 111.0439 104.5488 119.2179 120.6954 120.0863 120.1594 120.3147 119.525 120.1874 120.3676 119.445 120.2801 119.252 120.4652 120.1277 119.9874 119.8847 120.1186 120.0861 119.7949 118.6806 120.6975 120.6218 118.6303 120.6649 120.7047 120.23 119.8437 119.9262 120.2366 119.8323 119.931 118.875 118.9909 122.1341 119.7619 120.1107 120.1273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 2 2 3 3 20 20 3 3 21 21 22 22 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 6 6 23 23 6 6 24 24 7 7 25 25 7 7 26 26 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 6 20 2 6 20 2 6 20 2 6 20 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 15 26 15 26 16 28 16 28 16 29 16 29 17 30 17 30 17 31 17 31 1 13 1 13 1 12 1 12 15 32 15 32 14 32 14 32 37.9985 160.9456 -81.9321 59.5514 -59.3357 176.7456 -178.1903 62.9226 -60.9961 -62.9613 178.1515 54.2329 -172.4809 64.9922 -49.4247 65.271 -57.256 -171.6729 -50.019 -172.5459 73.0372 165.477 -14.2838 -72.8163 107.4229 51.2484 -128.5124 -86.3507 93.304 35.6993 -144.6461 151.3169 -29.0285 179.8457 -0.2071 -0.392 179.5551 -179.9917 0.6059 0.2496 -179.1528 179.7293 -0.4447 0.0719 179.898 -179.7436 0.4846 -0.0868 -179.8586 0.2186 -179.9222 -179.7291 0.1302 0.061 -179.8349 179.456 -0.4398 -0.0442 179.8691 -179.8704 0.0429 0.0741 -179.847 179.8465 -0.0746 -179.9569 0.0983 0.1838 -179.761 179.8172 -0.238 -0.2869 179.6578 0.0307 179.9201 -179.8825 0.0069 -0.0457 -179.9351 179.8754 -0.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8164 LenP2D= 26617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.33D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00268 0.00310 0.00436 0.00621 0.01457 0.01510 0.02056 0.02063 0.02079 0.02087 0.02096 0.02098 0.02104 0.02110 0.02114 0.02116 0.02118 0.02120 0.02130 0.02133 0.02135 0.02139 0.03603 0.04205 0.04786 0.05151 0.05761 0.06119 0.08210 0.08606 0.09221 0.12367 0.12740 0.15418 0.15993 0.15997 0.16000 0.16000 0.16000 0.16001 0.16005 0.16031 0.16484 0.16902 0.19487 0.21160 0.21996 0.22000 0.22032 0.22181 0.22601 0.23615 0.23877 0.24900 0.25004 0.25697 0.27253 0.29024 0.29188 0.31844 0.32398 0.32564 0.32592 0.32798 0.32944 0.33814 0.34770 0.34881 0.34928 0.34947 0.34967 0.35001 0.35063 0.35099 0.35374 0.39999 0.41622 0.41642 0.41790 0.42151 0.45168 0.45367 0.45539 0.45827 0.46010 0.46237 0.46411 0.49498 0.53470 RFO step: Lambda=-1.13284569D-08. 1 2 3 0.00198383 0.00000219 0.00000000 0.00000130 0.00000001 0.00000001 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 A52 A53 A54 A55 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 3.45352 2.78654 1.87046 2.93599 2.93332 2.09323 2.09776 2.88134 2.10401 2.87487 2.08966 2.09070 2.67863 2.67400 2.68195 2.68228 2.66891 2.07287 2.67163 2.06496 2.67081 2.07415 2.67079 2.07440 2.66172 2.06684 2.65866 2.06721 2.67284 2.07135 2.67272 2.07147 2.07080 1.89463 1.98839 1.90187 1.89567 1.91034 1.90958 1.85310 1.93400 1.87477 1.90478 1.97423 1.87991 1.89513 1.94955 1.89867 1.89299 1.92409 1.92862 1.86765 2.08589 2.12003 2.07726 2.10851 2.10937 2.06485 2.11220 2.09794 2.07303 2.10730 2.07416 2.10167 2.11130 2.08173 2.09011 2.11151 2.08273 2.08889 2.06922 2.11063 2.10332 2.07457 2.10679 2.10182 2.09674 2.09256 2.09387 2.09649 2.09296 2.09371 2.07653 2.08087 2.12577 2.08547 2.09889 2.09880 1.00250 -3.11625 -1.06479 1.08040 -1.02603 -3.12047 -3.06416 1.11259 -0.98185 -1.05265 3.12411 1.02967 -3.03937 1.11593 -0.90967 1.10984 -1.01804 -3.04365 -0.91400 -3.04188 1.21570 2.96702 -0.17958 -1.17643 1.96016 0.90929 -2.23731 -1.55087 1.55777 0.56230 -2.61224 2.62323 -0.55131 3.12671 -0.02063 -0.00999 3.12585 -3.12795 0.02560 0.00866 -3.12098 3.10552 -0.04563 -0.00394 3.12809 -3.10512 0.04764 0.00433 -3.12610 0.00374 3.13928 -3.13219 0.00336 -0.00115 -3.14010 3.12830 -0.01066 0.00008 3.13529 -3.13191 0.00330 -0.00085 -3.13543 3.12953 -0.00505 3.13979 0.00407 0.00422 -3.13151 -3.14106 -0.00535 -0.00210 3.13361 0.00348 3.13778 -3.13173 0.00258 -0.00309 -3.13740 3.13148 -0.00283 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -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 0.00000 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 0.00029 0.00004 -0.00004 -0.00007 0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00004 -0.00001 0.00005 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00003 -0.00006 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00008 -0.00001 0.00005 0.00002 -0.00006 0.00003 -0.00004 -0.00005 0.00005 -0.00009 0.00002 0.00008 0.00000 -0.00002 0.00004 0.00002 0.00001 0.00007 -0.00011 -0.00005 0.00001 0.00004 0.00002 -0.00005 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00009 0.00005 0.00004 -0.00009 0.00004 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00009 -0.00007 0.00015 0.00001 0.00000 0.00000 0.00017 0.00018 0.00016 0.00010 0.00006 0.00001 0.00005 0.00002 -0.00004 0.00005 0.00001 -0.00005 -0.00019 -0.00021 -0.00011 -0.00021 -0.00023 -0.00013 -0.00015 -0.00017 -0.00006 0.00047 0.00053 0.00045 0.00051 0.00056 0.00062 -0.00213 -0.00211 -0.00209 -0.00208 -0.00219 -0.00217 0.00011 0.00013 0.00005 0.00007 -0.00010 -0.00013 -0.00005 -0.00007 0.00002 0.00005 0.00000 0.00003 -0.00003 0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00003 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00005 0.00002 0.00003 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00005 -0.00002 0.00000 0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00003 0.00001 -0.00003 -0.00005 -0.00002 0.00009 -0.00004 0.00001 0.00000 0.00000 -0.00006 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00023 -0.00021 -0.00030 -0.00009 -0.00009 -0.00002 -0.00006 -0.00006 0.00001 -0.00007 -0.00007 0.00000 0.00010 0.00010 0.00011 0.00003 0.00004 0.00005 0.00011 0.00011 0.00013 -0.00055 -0.00060 -0.00047 -0.00052 -0.00051 -0.00056 -0.00089 -0.00088 -0.00088 -0.00087 -0.00092 -0.00091 -0.00012 -0.00010 -0.00006 -0.00004 0.00013 0.00013 0.00007 0.00007 0.00000 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 0.00004 0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00007 -0.00004 -0.00004 0.00000 0.00007 0.00003 0.00003 0.00000 0.00024 0.00002 -0.00004 -0.00003 -0.00003 0.00001 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00003 -0.00001 0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00008 0.00006 0.00008 0.00003 -0.00009 -0.00002 -0.00006 0.00004 0.00000 -0.00008 0.00001 0.00008 -0.00006 0.00001 0.00003 0.00003 -0.00001 0.00006 -0.00013 -0.00005 -0.00001 0.00006 0.00003 -0.00006 0.00003 -0.00002 -0.00003 0.00006 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00008 0.00005 0.00003 -0.00009 0.00004 0.00005 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00008 -0.00007 0.00015 0.00001 0.00000 -0.00001 -0.00007 -0.00003 -0.00014 0.00001 -0.00003 -0.00002 0.00000 -0.00004 -0.00003 -0.00002 -0.00006 -0.00005 -0.00010 -0.00011 0.00000 -0.00018 -0.00019 -0.00008 -0.00004 -0.00005 0.00006 -0.00008 -0.00007 -0.00002 -0.00001 0.00005 0.00006 -0.00302 -0.00299 -0.00298 -0.00295 -0.00310 -0.00308 -0.00001 0.00003 -0.00001 0.00003 0.00002 0.00000 0.00003 0.00001 0.00002 0.00009 0.00000 0.00007 -0.00004 0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00002 -0.00003 -0.00005 -0.00001 0.00001 -0.00006 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00002 -0.00006 -0.00003 -0.00004 -0.00001 0.00004 0.00001 0.00002 -0.00001 3.45376 2.78656 1.87042 2.93596 2.93329 2.09324 2.09776 2.88138 2.10400 2.87488 2.08966 2.09073 2.67863 2.67398 2.68191 2.68230 2.66894 2.07286 2.67166 2.06496 2.67084 2.07412 2.67077 2.07439 2.66168 2.06682 2.65863 2.06718 2.67281 2.07135 2.67273 2.07147 2.07080 1.89471 1.98845 1.90196 1.89570 1.91025 1.90956 1.85303 1.93403 1.87478 1.90470 1.97424 1.87999 1.89507 1.94956 1.89870 1.89302 1.92408 1.92868 1.86753 2.08584 2.12002 2.07732 2.10854 2.10931 2.06488 2.11218 2.09790 2.07309 2.10728 2.07415 2.10170 2.11128 2.08173 2.09014 2.11149 2.08275 2.08889 2.06914 2.11068 2.10335 2.07449 2.10682 2.10187 2.09674 2.09257 2.09386 2.09649 2.09299 2.09369 2.07645 2.08081 2.12592 2.08548 2.09889 2.09879 1.00243 -3.11628 -1.06493 1.08041 -1.02606 -3.12049 -3.06417 1.11255 -0.98188 -1.05267 3.12405 1.02962 -3.03947 1.11582 -0.90967 1.10966 -1.01823 -3.04372 -0.91404 -3.04193 1.21576 2.96694 -0.17965 -1.17645 1.96014 0.90934 -2.23726 -1.55389 1.55478 0.55933 -2.61519 2.62013 -0.55438 3.12671 -0.02059 -0.01001 3.12588 -3.12793 0.02559 0.00869 -3.12097 3.10555 -0.04554 -0.00395 3.12816 -3.10516 0.04765 0.00432 -3.12606 0.00374 3.13930 -3.13223 0.00333 -0.00118 -3.14013 3.12829 -0.01066 0.00011 3.13531 -3.13194 0.00325 -0.00086 -3.13542 3.12948 -0.00508 3.13977 0.00406 0.00419 -3.13152 -3.14103 -0.00533 -0.00207 3.13363 0.00342 3.13776 -3.13177 0.00257 -0.00305 -3.13739 3.13151 -0.00283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.009566 0.001984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.035344e-08 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 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 16 4 27 4 5 18 19 6 20 7 21 22 8 9 10 11 12 23 13 24 14 25 15 26 16 28 16 29 17 30 17 31 32 1.8275 1.4746 0.9898 1.5537 1.5522 1.1077 1.1101 1.5247 1.1134 1.5213 1.1058 1.1064 1.4175 1.415 1.4192 1.4194 1.4123 1.0969 1.4138 1.0927 1.4133 1.0976 1.4133 1.0977 1.4085 1.0937 1.4069 1.0939 1.4144 1.0961 1.4143 1.0962 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 5 5 18 2 2 2 3 3 6 3 3 3 7 7 21 4 4 8 5 5 10 6 6 12 6 6 13 7 7 14 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 1 1 12 14 14 15 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 27 5 18 19 18 19 19 3 6 20 6 20 20 7 21 22 21 22 22 8 9 9 10 11 11 12 23 23 13 24 24 14 25 25 15 26 26 16 28 28 16 29 29 17 30 30 17 31 31 12 13 13 15 32 32 108.5543 113.9265 108.9694 108.6137 109.4543 109.411 106.1747 110.8098 107.4167 109.1357 113.115 107.7106 108.5829 111.701 108.7859 108.4606 110.2425 110.502 107.0086 119.5126 121.4687 119.0181 120.8087 120.8582 118.307 121.0203 120.2028 118.776 120.7392 118.8405 120.4168 120.9688 119.2746 119.7544 120.9808 119.3314 119.6847 118.5576 120.93 120.5114 118.8642 120.71 120.4256 120.1342 119.895 119.9698 120.12 119.918 119.9608 118.9762 119.2252 121.7977 119.4884 120.2578 120.2524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 2 2 3 3 20 20 3 3 21 21 22 22 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 6 6 23 23 6 6 24 24 7 7 25 25 7 7 26 26 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 3 6 20 2 6 20 2 6 20 2 6 20 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 15 26 15 26 16 28 16 28 16 29 16 29 17 30 17 30 17 31 17 31 1 13 1 13 1 12 1 12 15 32 15 32 14 32 14 57.4393 -178.5479 -61.0078 61.9023 -58.7871 -178.7899 -175.5636 63.7469 -56.2559 -60.3122 178.9984 58.9955 -174.1433 63.9383 -52.1203 63.5889 -58.3295 -174.3881 -52.3685 -174.2869 69.6545 169.9977 -10.2891 -67.4045 112.3087 52.0983 -128.1886 -88.8584 89.2537 32.2176 -149.6704 150.3003 -31.5877 179.1476 -1.1818 -0.5727 179.098 -179.2184 1.4665 0.4961 -178.819 177.9334 -2.6142 -0.2258 179.2265 -177.9102 2.7296 0.248 -179.1122 0.214 179.8677 -179.4612 0.1924 -0.0657 -179.9148 179.2385 -0.6105 0.0044 179.6386 -179.4453 0.1889 -0.0489 -179.647 179.309 -0.2891 179.8969 0.233 0.2418 -179.4221 -179.9697 -0.3067 -0.1203 179.5428 0.1991 179.7818 -179.4348 0.1479 -0.1771 -179.7598 179.4208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.6128999999999 AuxInfo=1/0/N:17,14,15,10,11,5,8,9,12,13,3,7,6,16,4,1,2/E:(2,3)(4,5)(7,8)(9,10)/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/rA:32ClOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s1s12s13;s14s15;s3;s3;s4;s5;s5;s8;s9;s10;s11;s2;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.574421 0.000000 6.757693 2.458256 0.000000 6.014182 1.445307 1.537591 0.000000 6.680483 2.976327 1.534561 2.552709 0.000000 4.500714 2.364014 2.543017 1.513563 3.047944 0.000000 7.874646 4.303129 2.502001 3.874364 1.504064 4.476034 0.000000 3.989715 3.670644 3.210239 2.516853 3.845795 1.403500 5.075046 0.000000 3.989964 2.654673 3.532704 2.534616 3.529613 1.402307 5.006538 2.430957 0.000000 7.959519 5.424118 3.301533 4.716574 2.520632 5.081306 1.403603 5.332730 5.707974 0.000000 9.114379 4.769344 3.366525 4.669225 2.522259 5.513494 1.403215 6.278343 5.955485 2.424937 0.000000 2.695606 4.775640 4.483402 3.806086 4.836843 2.427601 6.034428 1.397009 2.808959 6.140418 7.307756 0.000000 2.696711 4.043051 4.722198 3.818405 4.590079 2.427681 5.978805 2.810306 1.396995 6.473193 7.032763 2.444481 0.000000 9.249167 6.663456 4.531372 6.011763 3.804851 6.466554 2.427072 6.681068 7.093716 1.397136 2.796404 7.471320 7.846967 0.000000 10.257925 6.143886 4.579203 5.975170 3.806193 6.810993 2.426999 7.456289 7.294220 2.796232 1.397568 8.455085 8.313834 2.419362 0.000000 1.727576 4.897123 5.082995 4.286628 5.126866 2.773142 6.412931 2.403298 2.402164 6.646853 7.621107 1.396838 1.396260 8.000115 8.824717 0.000000 10.321714 6.972430 5.059817 6.550852 4.309903 7.221373 2.805850 7.632804 7.790101 2.424052 2.424188 8.529884 8.674031 1.398683 1.398317 8.994517 0.000000 6.663230 3.408922 1.108556 2.177095 2.174666 2.820786 2.793977 2.972639 4.008929 3.111865 3.854020 4.214694 5.005198 4.306302 4.868835 5.062708 5.058131 0.000000 7.832382 2.743859 1.108120 2.177813 2.176310 3.491902 2.675991 4.184841 4.452308 3.598700 3.112487 5.513388 5.721172 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22406 0.97423 1.01014 1.08550 0.92496 1.79236 1.79399 1.80276 0.22800 0.22789 0.22702 0.79320 0.81369 0.92705 0.73759 0.77272 0.94039 1.13228 0.85952 0.94033 0.91029 1.13351 1.17549 1.15446 0.35251 0.39582 0.40796 1.17431 0.81414 0.72781 0.62810 0.86929 0.90020 0.89317 0.11936 0.20633 0.16890 1.17441 0.81400 0.73948 0.62264 0.90964 0.84421 0.80779 0.06795 0.12095 0.09990 1.17421 0.81412 0.71741 0.71156 0.88691 0.91462 0.89061 0.10422 0.20355 0.15001 1.17435 0.81395 0.75636 0.38749 0.84501 0.84296 0.91990 0.02160 0.01284 -0.21835 1.17438 0.81392 0.75735 0.38015 0.91269 0.88201 0.79837 -0.19252 -0.13221 0.07851 1.17434 0.81403 0.75065 0.53795 0.85064 0.84931 0.93428 0.16118 0.14218 0.19818 1.17436 0.81401 0.75328 0.54401 0.84225 0.85278 0.93119 0.11778 0.15906 0.15595 1.17436 0.81402 0.75202 0.53777 0.93592 0.88719 0.80864 0.15248 0.13479 0.22274 1.17436 0.81402 0.75193 0.53418 0.92349 0.89443 0.81316 0.04832 0.23817 0.24160 1.17435 0.81406 0.75174 0.50959 0.85644 0.86431 0.91234 0.12573 0.17968 0.03111 1.17435 0.81404 0.75140 0.51369 0.85651 0.84606 0.92949 0.12600 0.08422 0.12641 1.17439 0.81412 0.75617 0.50818 0.92247 0.89686 0.80106 -0.03318 0.17500 0.21710 1.17439 0.81412 0.75622 0.50679 0.93516 0.88604 0.79911 0.09129 0.07490 0.19199 1.17438 0.81398 0.75482 0.61075 0.81257 0.82788 0.95630 0.08770 0.09341 0.02067 1.17438 0.81415 0.75475 0.51982 0.93967 0.88098 0.80250 0.12519 0.05778 0.17905 0.51237 0.25067 0.51377 0.25214 0.51389 0.26449 0.51009 0.25061 0.51037 0.27514 0.51913 0.23946 0.50911 0.20276 0.52003 0.23803 0.52102 0.24309 0.49464 0.15990 0.51480 0.23137 0.51443 0.23120 0.51974 0.25194 0.51986 0.25265 0.51968 0.24808 2.8241 1.2101 -1.3904 3.3724 -114.9574 -105.3778 -102.5069 2.0396 2.4972 3.6510 -7.3433 2.2362 5.1071 2.0396 2.4972 3.6510 201.0232 42.6261 -9.8036 68.5984 18.4193 -4.8438 7.7568 13.1889 -14.6765 10.5242 -7285.0506 -1272.3349 -503.1753 -319.0988 168.8678 -189.8627 -0.7429 131.5463 -9.2547 -1458.8006 -1294.1275 -295.5097 81.5380 54.9703 -57.3170 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 0 231.6128999999999 AuxInfo=1/0/N:17,14,15,10,11,5,8,9,12,13,3,7,6,16,4,1,2/E:(2,3)(4,5)(7,8)(9,10)/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/rA:32ClOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s1s12s13;s14s15;s3;s3;s4;s5;s5;s8;s9;s10;s11;s2;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.777237 0.000000 6.910289 2.493199 0.000000 6.168224 1.474573 1.553659 0.000000 6.843207 3.065792 1.552248 2.603748 0.000000 4.643758 2.417670 2.568784 1.524738 3.107369 0.000000 8.027293 4.412512 2.543667 3.942456 1.521316 4.545161 0.000000 4.108086 3.744124 3.199142 2.542321 3.825419 1.417471 5.045827 0.000000 4.112942 2.722229 3.614405 2.565095 3.684048 1.415019 5.178859 2.440784 0.000000 8.081967 5.553692 3.385331 4.809397 2.557394 5.162692 1.419226 5.301604 5.881913 0.000000 9.314224 4.888531 3.389696 4.739002 2.558173 5.600615 1.419404 6.269639 6.163595 2.437089 0.000000 2.796035 4.872332 4.497915 3.850509 4.840657 2.463177 6.020870 1.412324 2.831864 6.108669 7.323904 0.000000 2.798198 4.131672 4.804099 3.864466 4.728752 2.458874 6.134087 2.825360 1.413767 6.622909 7.233321 2.460013 0.000000 9.379695 6.806998 4.616902 6.111291 3.860083 6.558046 2.464955 6.651762 7.289832 1.413332 2.819821 7.440208 8.020860 0.000000 10.462937 6.274651 4.620055 6.055850 3.860711 6.908960 2.465247 7.448222 7.519611 2.820163 1.413322 8.468947 8.533224 2.443431 0.000000 1.827524 5.000670 5.139126 4.340742 5.201263 2.816234 6.485559 2.424979 2.428675 6.705032 7.733720 1.408522 1.406902 8.070755 8.945945 0.000000 10.497137 7.118607 5.129531 6.647632 4.374544 7.323613 2.853703 7.617002 8.013490 2.450548 2.450309 8.524242 8.884000 1.414407 1.414344 9.098833 0.000000 6.810927 3.437770 1.107689 2.181668 2.186724 2.841823 2.818550 2.947515 4.085164 3.193776 3.846714 4.218664 5.084952 4.378335 4.876248 5.115342 5.099968 0.000000 7.984108 2.735727 1.110089 2.178796 2.187946 3.508026 2.730517 4.186648 4.513043 3.711290 3.125773 5.536544 5.789190 4.721371 4.275121 6.193254 4.958456 1.773229 0.000000 6.605856 2.119053 2.169324 1.113394 3.536545 2.155566 4.709919 2.771479 3.316697 5.483654 5.439259 4.126454 4.512432 6.711297 6.674852 4.811122 7.235565 2.461985 2.475839 0.000000 5.898812 3.493258 2.176647 2.872320 1.105800 2.792135 2.168251 3.313435 3.218939 2.709891 3.416218 4.084165 4.006805 4.101846 4.600520 4.361606 4.878473 2.494927 3.091839 3.851584 0.000000 7.100002 2.661654 2.172806 2.775331 1.106353 3.344444 2.171959 4.369537 3.578178 3.420679 2.712981 5.342172 4.711581 4.605269 4.105820 5.461224 4.883152 3.087635 2.567723 3.794446 1.778353 0.000000 4.961515 4.150499 3.106892 2.746753 4.008358 2.185593 5.020671 1.096915 3.439241 5.143065 6.226644 2.165505 3.922179 6.398603 7.300197 3.415436 7.378425 2.531620 3.968663 2.666330 3.663026 4.726015 0.000000 4.979132 2.308457 3.812407 2.759669 3.750077 2.165191 5.243151 3.426442 1.092728 6.154528 6.020790 3.924455 2.181073 7.525177 7.416007 3.424937 8.080071 4.526870 4.539399 3.584763 3.499600 3.321416 4.337096 0.000000 7.241704 5.647066 3.459701 4.714735 2.757797 4.775294 2.177696 4.670609 5.512754 1.097593 3.432602 5.316992 6.075861 2.177601 3.917712 5.969443 3.443012 3.045863 4.048387 5.369186 2.504587 3.742938 4.514286 5.962181 0.000000 9.520235 4.419384 3.469049 4.587649 2.760108 5.586847 2.178582 6.463914 6.036939 3.433070 1.097724 7.573690 7.210468 3.917481 2.176948 7.880462 3.442455 4.180807 3.045033 5.289994 3.739619 2.506385 6.507024 5.714575 4.341043 0.000000 7.749066 0.989803 2.646776 2.020628 3.328883 3.281860 4.447605 4.512575 3.709578 5.679989 4.663737 5.734098 5.120499 6.814896 5.991914 5.958731 6.951893 3.634533 2.465559 2.381606 4.007087 2.886364 4.743975 3.252518 5.934656 4.063343 0.000000 2.923812 5.863114 5.231610 4.727551 5.622656 3.457172 6.655800 2.186051 3.925550 6.540972 8.006863 1.093727 3.448019 7.788508 9.057687 2.178179 8.966203 4.754144 6.245951 4.867584 4.845731 6.243551 2.502640 5.018129 5.644041 8.358009 6.678965 0.000000 2.926628 4.754135 5.692433 4.748289 5.451476 3.452271 6.835471 3.919244 2.185182 7.371569 7.859612 3.447867 1.093920 8.746843 9.163111 2.175967 9.562619 6.069794 6.638655 5.440100 4.729595 5.270518 5.016016 2.525678 6.864253 7.769516 5.731598 4.346263 0.000000 9.623899 7.701863 5.423646 6.885016 4.734064 7.195495 3.454328 7.099862 7.952921 2.177892 3.915900 7.761677 8.555580 1.096111 3.438180 8.450030 2.179665 5.015569 5.608717 7.438504 4.803576 5.554047 6.785842 8.292578 2.504366 5.013538 7.766548 7.971211 9.295675 0.000000 11.439147 6.850858 5.428614 6.797516 4.735109 7.757802 3.454810 8.389631 8.324902 3.916308 2.178186 9.452906 9.396099 3.438189 1.096177 9.894216 2.179565 5.775333 4.931425 7.380163 5.549278 4.807270 8.247373 8.115887 5.013838 2.503681 6.447836 10.078368 9.983608 4.346176 0.000000 11.492469 8.184900 6.186275 7.715653 5.470340 8.404315 3.949519 8.652081 9.105040 3.444633 3.444413 9.538207 9.955151 2.182514 2.182400 10.136667 1.095820 6.106466 5.958794 8.263524 5.954626 5.959438 8.367247 9.171970 4.348896 4.348174 7.976852 9.929131 10.626890 2.514139 2.513871 0.000000 0.7865241 0.1662609 0.1478344 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8125 LenP2D= 26408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.16D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1114.58335786676 -1114.66773928830 -0.084381421542 -1114.87139821008 -0.203658921779 -1114.87994365950 -0.008545449424 -1114.89625875205 -0.016315092547 -1114.89723621056 -0.000977458509 -1114.89726972535 -0.000033514789 -1114.89727715836 -0.000007433010 -1114.89732247859 -0.000045320235 -1114.89732220336 0.000000275231 -1114.89732277271 -0.000000569348 -1114.89732289071 -0.000000117996 -1114.89732289467 -0.000000003967 -1114.89732289498 -0.000000000307 -1114.89732289500 -0.000000000020 -1114.89732289502 -0.000000000017 -1114.89732290 16 1.110979836138e+03 -4.990871542428e+03 1.577810929299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11110060e+00 4.76107692e-01 -5.47005956e-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 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033595690 -0.030704602 0.008711549 -0.004781075 0.007282798 0.017381163 -0.001073049 -0.000297708 -0.008224648 -0.004298458 0.007128018 -0.008453638 -0.006372563 -0.004220544 0.009357094 0.005420288 0.006615167 -0.006073267 -0.010047972 0.001315434 0.005924304 0.001792794 0.000695409 -0.003129023 0.003958327 0.006071179 0.008462817 -0.002168371 -0.002192693 -0.002074349 0.000656562 0.002900230 0.000940198 -0.000223197 -0.003039151 -0.007069760 -0.000399547 0.000643498 0.005193003 0.001734348 -0.009212490 -0.006053457 0.008603115 0.006492689 0.003282708 0.015541856 0.014308277 -0.003572220 0.009462569 -0.003259441 -0.001454687 -0.000601562 0.000162322 0.000770823 0.000424382 0.002060521 0.000900026 0.001423449 -0.007966343 -0.002608017 0.001700149 0.001695787 -0.003119913 0.002033106 0.000751942 -0.002895754 0.001654967 0.000875082 -0.004750913 -0.000505750 -0.000108159 -0.002066186 -0.005133078 -0.002972159 -0.001221348 -0.001833330 0.005088689 0.003641060 0.009746430 0.006807547 -0.001394620 -0.001895220 -0.002220905 -0.001819504 -0.001662693 -0.000951428 0.002542868 0.001076840 -0.004344083 -0.002294898 0.004139330 0.002450379 0.001793970 0.005223043 -0.001855263 -0.000625382 0.033595690 0.006963028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1114.90766682568 -1114.90769858653 -0.000031760846 -1114.90769863345 -0.000000046918 -1114.90769869332 -0.000000059877 -1114.90769871151 -0.000000018184 -1114.90769871231 -0.000000000798 -1114.90769871234 -0.000000000030 -1114.90769871233 0.000000000005 -1114.90769871 8 1.110154742359e+03 -4.952514723298e+03 1.559156732674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22403 0.97453 1.01050 1.08680 0.92840 1.79180 1.79314 1.80265 0.22846 0.22834 0.22739 0.78073 0.79796 0.92123 0.76882 0.79352 0.96295 1.13235 0.85947 0.94319 0.92530 1.20467 1.10050 1.13263 0.42188 0.33668 0.41181 1.17434 0.81414 0.72798 0.62835 0.86204 0.89445 0.89010 0.11350 0.18539 0.17751 1.17445 0.81401 0.73650 0.64381 0.90225 0.83400 0.80720 0.07721 0.12490 0.09320 1.17424 0.81414 0.71823 0.71439 0.87820 0.91225 0.89170 0.10347 0.18325 0.15599 1.17439 0.81398 0.75608 0.40326 0.83941 0.84143 0.90799 0.01971 -0.00756 -0.18916 1.17443 0.81396 0.75671 0.40095 0.90470 0.87682 0.78904 -0.18321 -0.13510 0.09287 1.17437 0.81406 0.75000 0.55113 0.84650 0.84781 0.92248 0.17046 0.12997 0.19179 1.17439 0.81403 0.75344 0.55829 0.83360 0.85718 0.92122 0.11976 0.17033 0.16634 1.17440 0.81405 0.75160 0.55432 0.92830 0.88378 0.79837 0.15052 0.13317 0.22434 1.17440 0.81405 0.75146 0.55030 0.91489 0.88900 0.80643 0.03664 0.23307 0.24511 1.17438 0.81409 0.75268 0.52325 0.84607 0.86572 0.90538 0.11188 0.17878 0.04771 1.17438 0.81408 0.75256 0.52571 0.85183 0.84250 0.92145 0.14023 0.06654 0.12239 1.17442 0.81415 0.75585 0.51953 0.91317 0.89394 0.79467 -0.03107 0.16940 0.22321 1.17442 0.81415 0.75576 0.51958 0.92819 0.88103 0.79265 0.09185 0.07528 0.19455 1.17452 0.81399 0.75091 0.64934 0.78533 0.80387 0.94012 0.09679 0.08799 0.00357 1.17442 0.81418 0.75457 0.53339 0.93276 0.87559 0.79480 0.11958 0.05576 0.18886 0.51282 0.26115 0.51325 0.26111 0.51502 0.26903 0.51210 0.25563 0.51044 0.27032 0.51555 0.24941 0.51009 0.19966 0.51605 0.25031 0.51654 0.25398 0.48854 0.16374 0.51194 0.23405 0.51163 0.23469 0.51625 0.25977 0.51633 0.26059 0.51598 0.25654 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 Cl O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.065062 -0.468488 -0.467815 -0.207510 -0.545857 0.440469 0.508832 -0.398588 -0.368580 -0.412837 -0.415353 -0.219939 -0.211673 -0.227270 -0.227454 -0.106439 -0.243903 0.226021 0.225632 0.215953 0.232263 0.219241 0.235037 0.290257 0.233636 0.229483 0.347717 0.254009 0.253675 0.223980 0.223080 0.227482 0.00000 1.07217350e+00 7.62389582e-01 -6.62233211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7252 1.9378 -1.6832 3.7437 -117.2387 -102.8554 -103.6372 0.0960 1.6898 3.2595 -9.3283 5.0550 4.2733 0.0960 1.6898 3.2595 219.1774 64.6655 -9.3021 69.6508 27.7242 -2.7805 7.4132 13.6058 -17.5610 9.3448 -7583.4377 -1301.1680 -489.7982 -362.6766 150.2453 -219.9721 -19.9356 145.8661 -27.6311 -1528.7037 -1333.8959 -313.0500 84.1935 59.3883 -63.5332 0 -1114.9076987 6.259E-9 1.165E-5 -6.9353387,3.7582731,3.1770656,0.0713825,1.2563521,2.4233884 C01 [X(C15H15Cl1O1)] 1.0721735 0.7623896 -0.6622332 @ -0.000010160 -0.000016431 -0.000012141 0.000014787 0.000012736 -0.000006779 -0.000010721 0.000006684 0.000030686 0.000012609 0.000007917 0.000005453 0.000010599 0.000010832 -0.000026744 -0.000024792 -0.000017700 0.000003690 0.000014865 -0.000009675 -0.000008406 0.000009067 0.000018355 -0.000010310 0.000014502 -0.000005570 0.000001084 -0.000016431 -0.000001777 0.000003894 -0.000006650 0.000010885 0.000005336 -0.000018489 -0.000019157 -0.000004122 -0.000015137 -0.000017797 0.000011560 0.000011569 0.000007393 -0.000007891 -0.000000643 0.000000193 0.000001207 0.000031579 0.000020893 -0.000025000 -0.000001901 0.000001082 -0.000002087 0.000006187 0.000002691 -0.000000713 0.000001742 -0.000001166 0.000007483 -0.000002832 0.000003731 0.000013004 -0.000003992 -0.000002941 0.000002659 -0.000010688 -0.000016582 0.000015874 0.000004873 0.000015153 0.000002781 -0.000002740 -0.000006521 0.000001784 0.000005783 0.000009898 -0.000008606 -0.000000611 -0.000007772 0.000005100 -0.000018845 -0.000011446 0.000026522 0.000001788 0.000008009 -0.000007073 0.000000872 -0.000014633 -0.000009533 0.000003837 0.000008962 -0.000011061 -0.000000005 -0.000001933 0.000005022 -0.000000023 0.000005692 -0.000002674 231.6128999999999 AuxInfo=1/0/N:17,14,15,10,11,5,8,9,12,13,3,7,6,16,4,1,2/E:(2,3)(4,5)(7,8)(9,10)/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/rA:32ClOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s1s12s13;s14s15;s3;s3;s4;s5;s5;s8;s9;s10;s11;s2;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000244772 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H15ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.6128999999999 0 1 AuxInfo=1/0/N:17,14,15,10,11,5,8,9,12,13,3,7,6,16,4,1,2/E:(2,3)(4,5)(7,8)(9,10)/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/rA:32ClOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s1s12s13;s14s15;s3;s3;s4;s5;s5;s8;s9;s10;s11;s2;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2658.inp" -scrdir="/scratch/" chk=000244772-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 000244772 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000185 0.000054 0.103038 0.030332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.232625e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.2955549793 208 480 208 65 65 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 32 32 32 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 0 231.6128999999999 AuxInfo=1/0/N:17,14,15,10,11,5,8,9,12,13,3,7,6,16,4,1,2/E:(2,3)(4,5)(7,8)(9,10)/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/rA:32ClOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s1s12s13;s14s15;s3;s3;s4;s5;s5;s8;s9;s10;s11;s2;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.777238 0.000000 6.910289 2.493199 0.000000 6.168224 1.474574 1.553659 0.000000 6.843206 3.065792 1.552248 2.603748 0.000000 4.643758 2.417671 2.568784 1.524737 3.107369 0.000000 8.027293 4.412512 2.543667 3.942456 1.521317 4.545161 0.000000 4.108087 3.744123 3.199141 2.542320 3.825418 1.417470 5.045826 0.000000 4.112942 2.722229 3.614405 2.565094 3.684047 1.415019 5.178859 2.440784 0.000000 8.081967 5.553692 3.385332 4.809397 2.557395 5.162692 1.419227 5.301604 5.881914 0.000000 9.314224 4.888531 3.389696 4.739002 2.558173 5.600614 1.419404 6.269638 6.163595 2.437090 0.000000 2.796036 4.872332 4.497915 3.850508 4.840656 2.463177 6.020869 1.412325 2.831864 6.108669 7.323904 0.000000 2.798199 4.131672 4.804099 3.864465 4.728752 2.458874 6.134087 2.825361 1.413767 6.622909 7.233321 2.460014 0.000000 9.379695 6.806998 4.616902 6.111291 3.860083 6.558046 2.464955 6.651761 7.289832 1.413332 2.819821 7.440208 8.020860 0.000000 10.462936 6.274650 4.620055 6.055849 3.860711 6.908960 2.465247 7.448221 7.519610 2.820163 1.413322 8.468946 8.533223 2.443431 0.000000 1.827525 5.000670 5.139126 4.340742 5.201263 2.816233 6.485559 2.424979 2.428675 6.705032 7.733720 1.408522 1.406903 8.070756 8.945944 0.000000 10.497137 7.118607 5.129531 6.647632 4.374545 7.323613 2.853703 7.617002 8.013490 2.450548 2.450309 8.524242 8.884000 1.414407 1.414343 9.098833 0.000000 6.810928 3.437769 1.107688 2.181668 2.186724 2.841822 2.818550 2.947514 4.085164 3.193777 3.846714 4.218664 5.084952 4.378335 4.876248 5.115342 5.099968 0.000000 7.984108 2.735727 1.110089 2.178797 2.187947 3.508026 2.730517 4.186648 4.513043 3.711290 3.125772 5.536544 5.789191 4.721370 4.275121 6.193254 4.958455 1.773228 0.000000 6.605857 2.119052 2.169324 1.113394 3.536545 2.155565 4.709919 2.771479 3.316696 5.483654 5.439259 4.126454 4.512431 6.711296 6.674851 4.811122 7.235564 2.461985 2.475839 0.000000 5.898812 3.493258 2.176647 2.872319 1.105800 2.792134 2.168251 3.313434 3.218939 2.709891 3.416218 4.084165 4.006805 4.101847 4.600520 4.361606 4.878473 2.494927 3.091838 3.851583 0.000000 7.100002 2.661654 2.172806 2.775331 1.106353 3.344443 2.171959 4.369536 3.578177 3.420680 2.712982 5.342172 4.711580 4.605269 4.105820 5.461224 4.883152 3.087634 2.567723 3.794446 1.778353 0.000000 4.961515 4.150500 3.106892 2.746752 4.008358 2.185592 5.020671 1.096914 3.439240 5.143065 6.226644 2.165504 3.922179 6.398603 7.300197 3.415436 7.378425 2.531621 3.968663 2.666330 3.663025 4.726015 0.000000 4.979132 2.308458 3.812407 2.759669 3.750077 2.165192 5.243151 3.426441 1.092728 6.154529 6.020790 3.924455 2.181072 7.525178 7.416006 3.424937 8.080071 4.526870 4.539400 3.584762 3.499600 3.321417 4.337095 0.000000 7.241704 5.647067 3.459701 4.714735 2.757797 4.775294 2.177696 4.670609 5.512755 1.097592 3.432601 5.316993 6.075862 2.177601 3.917711 5.969444 3.443011 3.045864 4.048387 5.369186 2.504587 3.742938 4.514286 5.962181 0.000000 9.520236 4.419384 3.469049 4.587650 2.760109 5.586847 2.178582 6.463914 6.036939 3.433070 1.097724 7.573689 7.210468 3.917481 2.176948 7.880462 3.442455 4.180807 3.045033 5.289994 3.739620 2.506385 6.507024 5.714575 4.341043 0.000000 7.749066 0.989802 2.646776 2.020628 3.328882 3.281860 4.447605 4.512574 3.709577 5.679989 4.663737 5.734098 5.120498 6.814896 5.991914 5.958731 6.951892 3.634532 2.465560 2.381606 4.007087 2.886364 4.743975 3.252518 5.934656 4.063343 0.000000 2.923812 5.863114 5.231610 4.727551 5.622655 3.457172 6.655799 2.186051 3.925550 6.540972 8.006863 1.093726 3.448020 7.788508 9.057687 2.178179 8.966203 4.754144 6.245951 4.867584 4.845730 6.243551 2.502640 5.018129 5.644041 8.358009 6.678965 0.000000 2.926627 4.754136 5.692433 4.748289 5.451476 3.452271 6.835470 3.919243 2.185182 7.371569 7.859612 3.447867 1.093919 8.746843 9.163110 2.175966 9.562619 6.069794 6.638655 5.440100 4.729595 5.270518 5.016015 2.525678 6.864253 7.769516 5.731597 4.346263 0.000000 9.623899 7.701863 5.423646 6.885016 4.734064 7.195495 3.454327 7.099862 7.952921 2.177892 3.915900 7.761676 8.555581 1.096111 3.438179 8.450030 2.179664 5.015569 5.608716 7.438504 4.803576 5.554047 6.785842 8.292578 2.504366 5.013537 7.766548 7.971211 9.295675 0.000000 11.439147 6.850859 5.428614 6.797517 4.735110 7.757803 3.454810 8.389631 8.324902 3.916309 2.178186 9.452906 9.396100 3.438190 1.096178 9.894216 2.179565 5.775334 4.931425 7.380163 5.549279 4.807271 8.247374 8.115887 5.013838 2.503681 6.447837 10.078368 9.983609 4.346176 0.000000 11.492470 8.184900 6.186276 7.715653 5.470341 8.404315 3.949519 8.652082 9.105041 3.444633 3.444413 9.538207 9.955151 2.182514 2.182399 10.136668 1.095821 6.106467 5.958794 8.263524 5.954627 5.959438 8.367247 9.171970 4.348897 4.348174 7.976852 9.929132 10.626890 2.514140 2.513871 0.000000 C15H15ClO 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 0 231.6128999999999 AuxInfo=1/0/N:17,14,15,10,11,5,8,9,12,13,3,7,6,16,4,1,2/E:(2,3)(4,5)(7,8)(9,10)/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/rA:32ClOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s1s12s13;s14s15;s3;s3;s4;s5;s5;s8;s9;s10;s11;s2;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7865240 0.1662609 0.1478344 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= 9316 NPrTT= 46761 LenC2= 8125 LenP2D= 26408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.16D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1114.61786461989 -1114.69130180953 -0.073437189642 -1114.88268068762 -0.191378878085 -1114.89030461346 -0.007623925837 -1114.90644212131 -0.016137507847 -1114.90763457976 -0.001192458451 -1114.90767961035 -0.000045030596 -1114.90768881931 -0.000009208962 -1114.90766823970 0.000020579609 -1114.90766815724 0.000000082461 -1114.90766862650 -0.000000469253 -1114.90766893647 -0.000000309975 -1114.90766894336 -0.000000006885 -1114.90766894386 -0.000000000502 -1114.90766894395 -0.000000000095 -1114.90766894400 -0.000000000048 -1114.90766894 16 1.110154966774e+03 -4.952515060635e+03 1.559156869937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811824. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 3.42D+02 7.85D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 7.32D+01 1.75D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 4.38D-01 8.71D-02. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 3.45D-04 2.74D-03. 66 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 5.84D-08 2.17D-05. 5 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 4.26D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.31D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 458 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.493 -24.529 158.012 -11.201 -19.219 122.845 355.279 -63.598 304.574 -27.992 -62.219 241.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2002S 2018-01-24T01:58:37.000+01:00 -100.69941 -18.77165 -9.96821 -9.96594 -9.92358 -9.92173 -9.91957 -9.91904 -9.91449 -9.91163 -9.91001 -9.90648 -9.90614 -9.90494 -9.90413 -9.90340 -9.89938 -9.17844 -7.00414 -6.99050 -6.99019 -0.94056 -0.80817 -0.77766 -0.76435 -0.72645 -0.69354 -0.68869 -0.67285 -0.65935 -0.61164 -0.56914 -0.55853 -0.54499 -0.52755 -0.51838 -0.46486 -0.46305 -0.45510 -0.42281 -0.42003 -0.41335 -0.40924 -0.39616 -0.39400 -0.38567 -0.37316 -0.36801 -0.35408 -0.34769 -0.34359 -0.32873 -0.31856 -0.31321 -0.30621 -0.29743 -0.29241 -0.28363 -0.28279 -0.26551 -0.24046 -0.23371 -0.22533 -0.22076 -0.21049 -0.05051 -0.04511 -0.03776 -0.03495 -0.01213 0.03073 0.07436 0.08889 0.08978 0.09404 0.09489 0.11059 0.11297 0.12786 0.13132 0.13913 0.14384 0.14728 0.15335 0.15649 0.15820 0.16792 0.17268 0.17824 0.18747 0.19927 0.20706 0.21012 0.22599 0.23006 0.23759 0.26005 0.26318 0.27685 0.28190 0.28836 0.29635 0.30003 0.30741 0.31184 0.31896 0.32484 0.33207 0.33503 0.34401 0.35410 0.35680 0.35907 0.36615 0.36968 0.37429 0.37969 0.39459 0.39750 0.40209 0.40484 0.41216 0.41588 0.42561 0.43006 0.43210 0.43550 0.44037 0.46279 0.48382 0.48521 0.50040 0.50628 0.51611 0.52243 0.53665 0.55391 0.56622 0.60527 0.60942 0.61799 0.62499 0.62996 0.63350 0.65372 0.66353 0.66753 0.69442 0.70509 0.73563 0.74719 0.74902 0.75560 0.78674 0.79421 0.81854 0.88702 0.89081 0.90870 0.91825 0.92063 0.94576 0.94819 0.95862 0.98169 1.01492 1.02125 1.03633 1.04654 1.06129 1.08035 1.10415 1.12710 1.14245 1.15815 1.18392 1.20109 1.22681 1.24753 1.25617 1.30512 1.32083 1.34607 1.40787 1.46372 1.49613 1.71880 5.87857 5.90934 5.91393 8.80527 22.27842 22.34531 22.50236 22.53159 22.55393 22.56506 22.57864 22.62612 22.64112 22.65408 22.67709 22.69073 22.69217 22.77101 22.77832 41.50832 217.70601 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 Cl O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.065079 -0.468496 -0.467941 -0.207423 -0.545702 0.440630 0.508945 -0.398570 -0.368731 -0.412962 -0.415246 -0.219972 -0.211742 -0.227221 -0.227517 -0.106389 -0.243906 0.226043 0.225617 0.215897 0.232195 0.219207 0.235004 0.290333 0.233660 0.229419 0.347707 0.254017 0.253696 0.223951 0.223092 0.227483 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 Cl O C C C C C C C C C C C C C C C -0.065079 -0.120790 -0.016281 0.008475 -0.094300 0.440630 0.508945 -0.163566 -0.078398 -0.179302 -0.185827 0.034046 0.041954 -0.003271 -0.004425 -0.106389 -0.016423 0.00000 -1.16061374e+00 5.94227776e-01 6.84881692e-01 2.21493209e+02 -2.45285283e+01 1.58011991e+02 -1.12014710e+01 -1.92188088e+01 1.22844552e+02 -14.7565 -6.3499 -0.0021 -0.0021 -0.0014 2.3585 13.7667 19.7476 27.9597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7639 19.5495 27.5138 48.2175 86.7645 108.2917 149.1298 169.8024 251.0992 267.9360 279.7075 288.1820 314.3187 332.7847 397.8614 404.3611 408.3136 441.4084 489.1873 503.7584 533.2117 604.6049 617.6061 624.2587 669.4020 705.7126 723.3230 750.1876 775.1906 788.5361 816.7882 833.6895 852.6435 854.1959 886.3829 919.7523 948.8666 974.9861 978.7976 988.2334 989.8652 993.7843 1000.9019 1023.2989 1025.9896 1068.3777 1071.2390 1084.9326 1109.1732 1145.5708 1153.5445 1171.4788 1181.8801 1185.1187 1217.6438 1218.1762 1241.3322 1273.5788 1293.7515 1305.2936 1325.6197 1357.5900 1373.0099 1381.8899 1387.5685 1394.9084 1439.5918 1461.9965 1478.2824 1481.8758 1483.4445 1588.0609 1592.4570 1602.9628 1613.9953 2930.2547 2972.4524 2997.7113 3025.9450 3061.3820 3112.0730 3114.0868 3124.1673 3130.7619 3142.3428 3161.6376 3161.6973 3169.0019 3185.2099 3576.5998 4.0059 5.3704 4.1599 4.3695 4.5585 5.5922 4.4695 6.4990 3.9795 4.3411 1.7381 2.5708 2.8148 2.6862 3.7496 2.8361 2.9875 5.0942 3.7478 3.2549 4.3871 4.2209 6.3596 7.1179 4.7210 1.7820 3.7458 2.2622 2.1263 1.4338 2.0840 1.5339 1.4195 1.5785 2.5101 1.5782 1.3573 1.3960 1.4822 2.1239 5.7894 1.3755 4.0304 2.2810 2.1849 3.5458 2.6778 1.5647 1.3656 1.1843 1.4952 1.0521 1.1435 1.1115 1.9106 1.6309 1.4439 1.1858 1.2535 1.3633 1.2582 1.4413 3.7988 7.8801 3.0945 1.8978 2.1736 1.1195 2.1761 1.2492 2.0446 7.6473 6.0362 6.2612 6.1959 1.0821 1.0639 1.0595 1.0978 1.1035 1.0873 1.0870 1.0896 1.0905 1.0957 1.0948 1.0961 1.0953 1.0957 1.0661 0.0004 0.0012 0.0019 0.0060 0.0202 0.0386 0.0586 0.1104 0.1478 0.1836 0.0801 0.1258 0.1638 0.1753 0.3497 0.2732 0.2935 0.5848 0.5284 0.4867 0.7349 0.9091 1.4292 1.6343 1.2464 0.5229 1.1547 0.7501 0.7528 0.5253 0.8192 0.6281 0.6080 0.6786 1.1619 0.7866 0.7200 0.7819 0.8366 1.2221 3.3422 0.8004 2.3790 1.4073 1.3551 2.3846 1.8105 1.0852 0.9898 0.9157 1.1723 0.8507 0.9411 0.9197 1.6690 1.4259 1.3108 1.1332 1.2361 1.3685 1.3027 1.5651 4.2194 8.8660 3.5103 2.1757 2.6540 1.4099 2.8019 1.6163 2.6509 11.3630 9.0188 9.4789 9.5095 5.4744 5.5384 5.6097 5.9221 6.0933 6.2043 6.2105 6.2661 6.2974 6.3745 6.4478 6.4560 6.4805 6.5494 8.0351 0.0620 0.0297 0.1264 0.3040 0.9958 0.0118 2.9637 1.7560 10.0551 1.8788 96.0942 54.4193 43.2169 1.5348 11.6983 0.2086 0.4742 16.3856 4.1926 23.7154 9.7108 14.7680 0.0698 0.2700 9.8211 49.8353 11.7202 22.8710 32.9756 22.2104 25.9616 1.3177 11.4380 19.6431 23.9743 7.3314 0.5693 0.1261 0.4522 11.1673 1.1300 1.8673 38.2134 37.1071 11.8729 10.9453 27.0931 1.3681 7.7638 71.0290 3.8055 0.2220 4.1915 0.2648 2.6375 2.8579 20.9510 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