Gaussian 09 GINC-KIMIK2030 CBGUSER 000236033 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,9,7,6,12,8,5,4,11,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.1,16.1/rA:29OO1O1CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1587.inp" -scrdir="/scratch/" chk=000236033.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 000236033 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 16 16 16 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 12 12 13 13 14 14 15 15 16 16 17 10 11 10 11 5 6 10 18 7 11 19 8 20 21 9 22 23 9 12 24 13 14 15 25 16 26 17 27 17 28 29 1.4132 1.4162 1.1929 1.192 1.5466 1.5353 1.5291 1.118 1.5399 1.5284 1.1175 1.5066 1.112 1.1117 1.4985 1.1126 1.1116 1.3419 1.4767 1.0871 1.4046 1.4032 1.3966 1.0915 1.3977 1.0883 1.3992 1.0895 1.3982 1.0888 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 10 4 4 4 7 7 11 4 4 4 8 8 20 5 5 5 9 9 22 6 6 9 7 7 8 1 1 2 1 1 3 8 8 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 6 10 18 10 18 18 7 11 19 11 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 12 12 8 24 24 2 4 4 3 5 5 13 14 14 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 111.1873 114.7873 104.9107 110.19 109.5297 108.9613 108.2319 114.8207 104.873 110.2757 109.5242 108.8101 108.3182 111.3797 109.8409 109.6458 111.5607 108.8033 105.423 112.4069 109.1194 109.5956 108.9796 110.9424 105.5505 119.393 117.2661 123.3392 120.3283 116.7445 122.9264 118.8036 109.3919 131.8027 118.6561 109.4275 131.9115 119.8844 120.2311 119.884 119.8686 120.138 119.9913 119.9083 120.0026 120.0889 120.2179 119.7807 120.0014 120.181 119.8407 119.9783 119.9397 119.999 120.0613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 10 10 6 6 6 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 6 6 18 18 4 4 4 11 11 11 19 19 19 4 4 7 7 19 19 4 4 20 20 21 21 5 5 22 22 23 23 6 6 12 12 6 6 9 9 8 8 14 14 8 8 13 13 12 12 25 25 12 12 26 26 13 13 27 27 14 14 28 28 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 4 3 5 7 11 19 7 11 19 7 11 19 8 20 21 8 20 21 8 20 21 1 2 1 2 1 2 9 22 23 9 22 23 9 22 23 1 3 1 3 1 3 9 12 9 12 9 12 8 24 8 24 8 24 7 24 7 24 13 14 13 14 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 -176.6477 3.7856 179.5169 -1.1973 3.8283 124.0809 -119.5098 -116.4379 3.8148 120.2241 127.2743 -112.4731 3.9362 -41.9049 -166.0166 78.5786 75.7747 -48.337 -163.7418 -166.0043 69.884 -45.5208 -4.7136 175.7957 -128.4101 52.0992 112.9159 -66.5748 36.0027 -85.0122 159.8629 -81.6465 157.3386 42.2137 160.12 39.1051 -76.0198 -1.7985 177.3594 121.9123 -58.9298 -119.5484 59.6094 42.2771 -137.2654 165.4114 -14.1311 -78.7006 101.7569 -39.9841 139.702 81.111 -99.2029 -163.0924 16.5937 -0.3788 179.9552 179.1345 -0.5315 59.9876 -120.2694 -119.5353 60.2077 179.6867 0.2075 -0.0571 -179.5364 -179.9114 0.2253 -0.1685 179.9682 0.23 -179.6847 179.71 -0.2046 0.2223 -179.8734 -179.9145 -0.0102 -0.1768 179.9129 179.7376 -0.1726 -0.0502 179.8599 -179.9544 -0.0442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7353 LenP2D= 25005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.12D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00384 0.00872 0.00952 0.01235 0.01344 0.01738 0.01877 0.01917 0.02067 0.02082 0.02103 0.02111 0.02113 0.02119 0.02188 0.02236 0.03065 0.03326 0.03875 0.04169 0.04495 0.04767 0.05358 0.05583 0.06010 0.06154 0.07321 0.09018 0.09075 0.09384 0.10161 0.11192 0.15883 0.15988 0.16000 0.16017 0.16022 0.16359 0.16795 0.19902 0.21430 0.22007 0.22026 0.23372 0.24493 0.24954 0.25020 0.25475 0.26049 0.26452 0.27634 0.28270 0.28757 0.29722 0.30373 0.31742 0.31825 0.32266 0.32359 0.32424 0.32444 0.32507 0.34658 0.34880 0.34953 0.34995 0.35065 0.35173 0.35804 0.40541 0.41639 0.41859 0.41937 0.45310 0.45632 0.45830 0.46828 0.53234 1.00153 1.08482 RFO step: Lambda=-1.78491232D-08. 1 2 0.00082158 0.00000048 0.00000035 0.00000012 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 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 D82 D83 D84 D85 D86 D87 2.71971 2.73234 2.33178 2.32835 2.92965 2.94071 2.89975 2.09027 2.95742 2.89801 2.08837 2.88459 2.08287 2.09544 2.86512 2.09797 2.08512 2.58586 2.81321 2.07039 2.69002 2.69044 2.66710 2.07167 2.66522 2.07123 2.67214 2.07037 2.67356 2.07082 2.07034 1.91497 1.99288 1.83670 1.94353 1.92182 1.89810 1.86617 1.98006 1.83720 1.95430 1.92870 1.89346 1.86662 1.94048 1.90648 1.88471 1.95694 1.91138 1.86081 1.94195 1.87487 1.90352 1.92508 1.94827 1.86716 2.03492 2.09728 2.15098 2.09574 2.07378 2.11329 2.11762 1.91690 2.24863 2.11359 1.91523 2.25433 2.11502 2.10386 2.06422 2.10737 2.09559 2.07940 2.11082 2.08143 2.09056 2.10111 2.08700 2.09503 2.09808 2.09055 2.09449 2.08472 2.09916 2.09930 -3.06493 0.06914 3.10867 -0.02476 0.06445 2.17529 -2.08599 -2.04500 0.06584 2.08775 2.22241 -1.94993 0.07198 -0.80792 -2.97670 1.28930 1.25355 -0.91524 -2.93241 -2.99017 1.12424 -0.89294 -0.08413 3.04921 -2.23956 0.89379 1.98434 -1.16550 0.70133 -1.40732 2.85803 -1.35718 2.81736 0.79952 2.88482 0.77617 -1.24167 -0.02808 3.12253 2.11607 -1.01651 -2.10940 1.04120 0.79444 -2.35069 2.93437 -0.21076 -1.28692 1.85114 -0.78940 2.32270 1.28950 -1.88158 -2.92038 0.19173 0.01804 -3.09338 -3.11990 0.05186 0.63906 -2.51676 -2.50631 0.62105 3.11753 0.01988 -0.01014 -3.10780 -3.11911 0.05205 0.00866 -3.10336 0.00676 -3.12550 3.10481 -0.02745 -0.00376 -3.13337 3.10812 -0.02150 -0.00161 3.13643 3.13061 -0.01454 0.00011 -3.13792 3.12971 -0.00833 -0.00002 -0.00001 -0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00005 0.00001 0.00000 -0.00003 -0.00003 0.00009 -0.00007 -0.00001 -0.00007 -0.00002 0.00003 -0.00005 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00008 0.00004 0.00011 -0.00006 -0.00010 0.00010 0.00000 0.00001 -0.00004 -0.00003 0.00007 -0.00002 0.00003 -0.00007 -0.00004 0.00013 -0.00003 -0.00002 -0.00016 0.00005 0.00000 0.00005 0.00001 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-0.00002 -0.00002 0.00005 0.00005 0.00003 -0.00008 0.00005 0.00005 -0.00010 0.00005 0.00004 -0.00009 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00004 -0.00013 -0.00030 -0.00035 -0.00048 -0.00122 -0.00123 -0.00136 -0.00115 -0.00117 -0.00130 -0.00137 -0.00138 -0.00151 0.00077 0.00055 0.00073 0.00077 0.00055 0.00073 0.00079 0.00057 0.00075 0.00094 0.00075 0.00100 0.00081 0.00114 0.00095 0.00083 0.00071 0.00063 0.00080 0.00068 0.00061 0.00082 0.00070 0.00063 0.00105 0.00090 0.00112 0.00098 0.00123 0.00108 0.00014 -0.00007 0.00020 -0.00001 0.00014 -0.00007 0.00006 -0.00012 0.00021 0.00003 0.00025 0.00007 -0.00047 -0.00028 -0.00026 -0.00007 -0.00014 -0.00028 -0.00036 -0.00051 -0.00011 -0.00003 0.00003 0.00011 0.00015 0.00022 0.00001 0.00008 -0.00004 -0.00007 -0.00012 -0.00014 -0.00004 -0.00007 -0.00011 -0.00014 0.00002 0.00005 0.00004 0.00007 0.00002 -0.00001 0.00005 0.00002 2.71963 2.73234 2.33178 2.32831 2.92961 2.94084 2.89970 2.09026 2.95730 2.89806 2.08841 2.88452 2.08286 2.09544 2.86513 2.09797 2.08513 2.58586 2.81321 2.07038 2.69003 2.69045 2.66709 2.07166 2.66519 2.07122 2.67213 2.07037 2.67356 2.07082 2.07033 1.91500 1.99283 1.83675 1.94364 1.92176 1.89796 1.86628 1.98014 1.83720 1.95417 1.92865 1.89360 1.86656 1.94062 1.90636 1.88468 1.95710 1.91130 1.86073 1.94178 1.87503 1.90350 1.92518 1.94822 1.86716 2.03488 2.09735 2.15095 2.09578 2.07372 2.11330 2.11761 1.91692 2.24862 2.11357 1.91521 2.25437 2.11507 2.10389 2.06414 2.10742 2.09564 2.07929 2.11086 2.08147 2.09048 2.10112 2.08702 2.09500 2.09810 2.09053 2.09449 2.08469 2.09915 2.09934 -3.06506 0.06884 3.10832 -0.02524 0.06323 2.17406 -2.08735 -2.04616 0.06468 2.08645 2.22104 -1.95131 0.07046 -0.80715 -2.97616 1.29004 1.25431 -0.91469 -2.93168 -2.98938 1.12480 -0.89219 -0.08319 3.04996 -2.23856 0.89459 1.98548 -1.16455 0.70216 -1.40661 2.85866 -1.35637 2.81804 0.80013 2.88564 0.77687 -1.24104 -0.02703 3.12343 2.11719 -1.01553 -2.10818 1.04229 0.79458 -2.35076 2.93457 -0.21076 -1.28678 1.85107 -0.78933 2.32259 1.28972 -1.88155 -2.92013 0.19179 0.01757 -3.09367 -3.12015 0.05180 0.63892 -2.51705 -2.50667 0.62054 3.11742 0.01985 -0.01011 -3.10769 -3.11896 0.05227 0.00867 -3.10328 0.00671 -3.12557 3.10470 -0.02759 -0.00379 -3.13344 3.10801 -0.02164 -0.00159 3.13648 3.13065 -0.01446 0.00013 -3.13794 3.12976 -0.00831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.005940 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.204175e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 12 12 13 13 14 14 15 15 16 16 17 10 11 10 11 5 6 10 18 7 11 19 8 20 21 9 22 23 9 12 24 13 14 15 25 16 26 17 27 17 28 29 1.4392 1.4459 1.2339 1.2321 1.5503 1.5562 1.5345 1.1061 1.565 1.5336 1.1051 1.5265 1.1022 1.1089 1.5162 1.1102 1.1034 1.3684 1.4887 1.0956 1.4235 1.4237 1.4114 1.0963 1.4104 1.096 1.414 1.0956 1.4148 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 5 5 5 6 6 10 4 4 4 7 7 11 4 4 4 8 8 20 5 5 5 9 9 22 6 6 9 7 7 8 1 1 2 1 1 3 8 8 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 6 10 18 10 18 18 7 11 19 11 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 12 12 8 24 24 2 4 4 3 5 5 13 14 14 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 109.7197 114.1838 105.2352 111.3563 110.1122 108.7534 106.9234 113.4489 105.2638 111.9732 110.5066 108.4871 106.9493 111.1813 109.2333 107.9861 112.1245 109.5141 106.6168 111.2654 107.4223 109.0639 110.299 111.6278 106.9806 116.5924 120.1651 123.2421 120.0768 118.8186 121.0825 121.331 109.8303 128.837 121.0998 109.7348 129.1634 121.1818 120.5422 118.2711 120.7434 120.0687 119.1408 120.941 119.2569 119.7805 120.385 119.5765 120.0363 120.2114 119.7798 120.0053 119.4458 120.2728 120.281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 10 10 6 6 6 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 6 6 18 18 4 4 4 11 11 11 19 19 19 4 4 7 7 19 19 4 4 20 20 21 21 5 5 22 22 23 23 6 6 12 12 6 6 9 9 8 8 14 14 8 8 13 13 12 12 25 25 12 12 26 26 13 13 27 27 14 14 28 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 4 3 5 7 11 19 7 11 19 7 11 19 8 20 21 8 20 21 8 20 21 1 2 1 2 1 2 9 22 23 9 22 23 9 22 23 1 3 1 3 1 3 9 12 9 12 9 12 8 24 8 24 8 24 7 24 7 24 13 14 13 14 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 -175.6077 3.9614 178.1138 -1.4185 3.6925 124.6351 -119.5184 -117.17 3.7726 119.6192 127.3348 -111.7226 4.1239 -46.2905 -170.5526 73.8717 71.8229 -52.4392 -168.0149 -171.324 64.4139 -51.1618 -4.8204 174.7071 -128.3173 51.2102 113.6944 -66.7781 40.1835 -80.6335 163.7531 -77.7605 161.4226 45.8092 165.2881 44.4712 -71.1422 -1.609 178.9075 121.2418 -58.2417 -120.8599 59.6566 45.5181 -134.6845 168.1271 -12.0755 -73.735 106.0624 -45.2292 133.0812 73.883 -107.8066 -167.3253 10.9851 1.0336 -177.2378 -178.7569 2.9716 36.6155 -144.1999 -143.6011 35.5835 178.6215 1.139 -0.5811 -178.0635 -178.7117 2.9824 0.4962 -177.8097 0.3872 -179.0782 177.8928 -1.5726 -0.2152 -179.5292 178.0819 -1.2321 -0.0922 179.7042 179.3708 -0.8329 0.0065 -179.7898 179.319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,13,14,9,7,6,12,8,5,4,11,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.1,16.1/rA:29OO1O1CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.246006 0.000000 2.246250 4.461205 0.000000 2.402075 2.488533 3.616230 0.000000 2.404465 3.617369 2.488092 1.546570 0.000000 3.546084 3.058546 4.748078 1.535254 2.596113 0.000000 3.501418 4.656726 3.102515 2.600484 1.539873 2.838169 0.000000 3.764795 3.724416 4.613688 2.512650 2.911406 1.506639 2.465222 0.000000 3.743897 4.437796 3.894154 2.891810 2.525085 2.460765 1.498546 1.341938 0.000000 1.413163 1.192919 3.439420 1.529063 2.438628 2.502910 3.558803 3.128707 3.577651 0.000000 1.416223 3.441108 1.191997 2.437456 1.528360 3.619607 2.506029 3.678630 3.207602 2.334388 0.000000 4.703332 4.225281 5.766355 3.747843 4.333803 2.547358 3.854262 1.476680 2.481844 4.000732 4.885090 0.000000 4.651351 3.723850 6.114155 4.125493 4.957260 3.140570 4.819937 2.494029 3.546471 3.886544 5.216984 1.404554 0.000000 6.012459 5.622723 6.817877 4.944397 5.367368 3.627237 4.566471 2.497241 3.147482 5.368061 6.027623 1.403229 2.430189 0.000000 5.924940 4.858872 7.391395 5.505504 6.346927 4.453795 6.122773 3.774843 4.759566 5.191826 6.552581 2.424308 1.396649 2.799260 0.000000 7.042327 6.426627 7.983911 6.141544 6.672446 4.808068 5.927835 3.778056 4.473360 6.374170 7.214558 2.424584 2.799979 1.397733 2.421927 0.000000 7.007228 6.109773 8.236706 6.377684 7.090934 5.145458 6.593302 4.277030 5.137624 6.303020 7.441614 2.800359 2.423936 2.423592 1.399207 1.398244 0.000000 3.085477 2.884077 4.264107 1.118012 2.198946 2.173108 3.388397 3.457833 3.885641 2.158164 3.142037 4.641979 4.975298 5.787321 6.309841 6.965823 7.191058 0.000000 3.135641 4.348160 2.849591 2.199663 1.117499 3.335315 2.174788 3.870607 3.450004 3.202754 2.158305 5.327787 5.996340 6.292044 7.389187 7.631417 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-0.06778 0.05638 -0.00164 0.07729 -0.05144 -0.01324 -0.09791 0.04402 -0.00160 -0.01581 0.06018 -0.00491 -0.06754 -0.01643 0.00028 0.00182 -0.00257 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 1.13245 0.85914 0.96448 0.86996 1.15682 1.06099 1.20255 0.37289 0.20634 0.35158 1.13247 0.85915 0.97935 0.82741 1.04980 1.11099 1.24624 0.32523 0.27054 0.33761 1.13247 0.85915 0.98149 0.82081 1.02108 1.09812 1.28618 0.29350 0.24843 0.38398 1.17428 0.81406 0.72415 0.60247 0.89709 0.89410 0.85507 0.08249 0.12860 0.08934 1.17428 0.81407 0.72407 0.60660 0.90777 0.86586 0.87131 0.17237 -0.01013 0.10740 1.17423 0.81414 0.71960 0.70779 0.85427 0.91342 0.92148 0.09483 0.18423 0.23745 1.17423 0.81420 0.72195 0.66584 0.87661 0.89805 0.91222 0.08327 0.13349 0.20324 1.17434 0.81385 0.75319 0.40041 0.90354 0.91649 0.78605 -0.12311 -0.16731 0.17482 1.17436 0.81402 0.74405 0.55452 0.88326 0.94919 0.78744 0.11085 0.15760 0.23610 1.17459 0.81384 0.80631 0.25483 0.74949 0.79663 0.91831 0.11882 0.07742 0.12758 1.17460 0.81386 0.80722 0.25547 0.76530 0.81201 0.88637 0.12270 0.07836 0.13859 1.17433 0.81382 0.75452 0.44555 0.91325 0.82704 0.88045 -0.12157 0.10182 -0.10579 1.17435 0.81394 0.75155 0.56011 0.94003 0.81258 0.87719 0.13810 0.21001 0.13858 1.17437 0.81398 0.75269 0.53999 0.92158 0.81512 0.89098 0.04998 0.23435 0.23353 1.17439 0.81410 0.75626 0.51204 0.92100 0.80962 0.89000 -0.02749 0.20941 0.17407 1.17439 0.81412 0.75610 0.50680 0.93405 0.80944 0.87770 0.08170 0.18699 0.08303 1.17439 0.81414 0.75572 0.52033 0.94154 0.80697 0.87198 0.13212 0.16501 0.05998 0.50534 0.21783 0.50599 0.22189 0.50715 0.22010 0.50786 0.25796 0.50772 0.26583 0.50783 0.24509 0.51779 0.21947 0.51644 0.22078 0.51905 0.23266 0.51855 0.24653 0.51936 0.24985 0.51914 0.24649 1.2325 -0.3176 5.3163 5.4666 -94.7355 -102.7036 -102.0639 6.6294 -13.5716 2.3670 5.0988 -2.8693 -2.2296 6.6294 -13.5716 2.3670 17.4666 -28.5892 51.2738 -3.8759 -38.6175 38.5671 5.1336 -10.3367 30.1001 5.5179 -3673.6526 -808.3663 -787.9164 246.7854 -198.4572 138.7071 -132.3992 -126.1454 -126.9058 -860.3448 -792.7720 -276.3737 46.0615 -59.9455 33.3871 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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,13,14,9,7,6,12,8,5,4,11,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.1,16.1/rA:29OO1O1CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332537 0.000000 2.334333 4.616415 0.000000 2.433990 2.500395 3.661144 0.000000 2.437188 3.660509 2.501299 1.550305 0.000000 3.600536 3.063364 4.794630 1.556158 2.608012 0.000000 3.560245 4.695654 3.125117 2.604537 1.565000 2.812123 0.000000 3.787337 3.687843 4.651448 2.543279 2.960921 1.526457 2.500137 0.000000 3.741862 4.424428 3.872919 2.900250 2.543449 2.464257 1.516159 1.368377 0.000000 1.439207 1.233926 3.521360 1.534481 2.451194 2.533468 3.582191 3.125309 3.563567 0.000000 1.445894 3.524549 1.232111 2.450933 1.533561 3.647935 2.546088 3.708046 3.198875 2.359285 0.000000 4.722673 4.183113 5.806918 3.799478 4.392836 2.613429 3.899585 1.488687 2.514362 4.009054 4.917858 0.000000 4.908667 3.751316 6.457623 4.180599 5.118031 3.098592 4.988522 2.537110 3.727220 4.012264 5.482136 1.423498 0.000000 5.873629 5.567421 6.611944 5.046230 5.379619 3.840053 4.528453 2.529285 3.050570 5.334908 5.892359 1.423719 2.444003 0.000000 6.139208 4.891309 7.689128 5.586405 6.502926 4.481238 6.282270 3.831984 4.919046 5.311028 6.780895 2.464217 1.411369 2.819641 0.000000 6.935439 6.391362 7.819805 6.260444 6.710855 5.022428 5.923958 3.827475 4.429323 6.369577 7.117075 2.465956 2.823463 1.410371 2.442961 0.000000 7.056066 6.114092 8.304815 6.492995 7.198570 5.288623 6.684166 4.342809 5.210111 6.366120 7.509423 2.854296 2.451604 2.449260 1.414035 1.414786 0.000000 3.098689 2.856551 4.310812 1.106126 2.208151 2.179891 3.398801 3.484010 3.901121 2.136892 3.151666 4.685612 4.934460 5.956342 6.315342 7.141845 7.301464 0.000000 3.152749 4.396295 2.819033 2.215141 1.105117 3.356481 2.183423 3.927628 3.469477 3.216374 2.135703 5.394802 6.122105 6.353578 7.521757 7.711214 8.227635 2.367786 0.000000 4.011869 2.765129 5.591312 2.183236 3.537154 1.102207 3.897926 2.193681 3.392429 2.705229 4.396286 2.713490 2.678893 4.043508 3.980772 5.001688 4.982977 2.532502 4.252958 0.000000 4.479279 4.050583 5.363273 2.171831 2.950117 1.108857 2.932525 2.165743 2.858378 3.471040 4.277858 3.238664 3.875589 4.235940 5.174421 5.449123 5.847541 2.430051 3.419349 1.772976 0.000000 4.466575 5.341949 4.051928 2.996054 2.173063 2.969557 1.110199 2.914589 2.167758 4.273445 3.463692 4.300470 5.437414 4.842869 6.722047 6.251005 7.074787 3.532471 2.385118 4.058894 2.659191 0.000000 3.918479 5.456745 2.781599 3.524467 2.189692 3.891750 1.103399 3.410153 2.179319 4.297265 2.669642 4.687323 5.823690 5.131048 7.053523 6.494041 7.348354 4.294057 2.580477 4.962157 4.027848 1.779197 0.000000 4.341319 5.180921 4.190300 3.930583 3.432625 3.486036 2.258434 2.149603 1.095604 4.381643 3.779635 2.767699 4.049238 2.839048 5.031086 4.121719 5.068458 4.964155 4.336181 4.318315 3.885725 2.918747 2.459199 0.000000 4.359415 2.817933 6.196181 3.668391 4.825027 2.825313 5.034471 2.762805 4.005308 3.300719 5.132547 2.189057 1.096281 3.443469 2.168107 3.919214 3.437606 4.297127 5.779424 2.165188 3.722551 5.512314 5.924787 4.526978 0.000000 6.143533 6.175463 6.501442 5.250062 5.304019 4.115819 4.183108 2.735989 2.805884 5.741108 5.900696 2.180269 3.437728 1.096046 3.915352 2.173943 3.440306 6.169402 6.199622 4.559556 4.326923 4.393841 4.651187 2.396621 4.352499 0.000000 6.564988 5.038043 8.322064 6.136868 7.188740 5.139146 7.145411 4.707427 5.849985 5.683984 7.384238 3.452149 2.172264 3.915184 1.095592 3.437883 2.179615 6.768966 8.189784 4.462776 5.871875 7.607347 7.941042 6.020968 2.486122 5.010932 0.000000 7.857495 7.453223 8.545146 7.203069 7.524363 5.961354 6.581462 4.701747 5.110417 7.373532 7.934324 3.454939 3.919237 2.173757 3.437774 1.095830 2.180154 8.099197 8.499761 6.015953 6.293555 6.855481 7.046207 4.637725 5.015043 2.499101 4.346451 0.000000 8.041782 7.024256 9.318693 7.558129 8.284448 6.356637 7.766669 5.438373 6.282446 7.364910 8.549104 3.949869 3.444571 3.442765 2.182136 2.182901 1.095575 8.346808 9.318506 5.987930 6.900237 8.154386 8.403932 6.078150 4.340254 4.345641 2.514770 2.515236 0.000000 0.9388603 0.3013231 0.2657692 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7340 LenP2D= 24905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.48D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 190 190 190 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.026201990419 -764.902213031741 0.123988958678 -765.252906989893 -0.350693958152 -765.273632720011 -0.020725730118 -765.345693105586 -0.072060385575 -765.368799542092 -0.023106436505 -765.370057658958 -0.001258116866 -765.370113502288 -0.000055843330 -765.370115785941 -0.000002283654 -765.370025080117 0.000090705825 -765.370024452719 0.000000627398 -765.370025488083 -0.000001035364 -765.370025516876 -0.000000028793 -765.370025549078 -0.000000032202 -765.370025549766 -0.000000000688 -765.370025549860 -0.000000000094 -765.370025549910 -0.000000000051 -765.370025550 17 7.625604349311e+02 -4.098708657101e+03 1.413892734692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.84911792e-01 -1.24936432e-01 2.09160182e+00 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 8 8 8 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 -0.001043610 0.000181264 -0.012466033 0.033598655 -0.055953700 -0.030068688 -0.034982983 0.060749877 -0.013531401 -0.008280039 -0.007903420 0.005656746 -0.011149055 -0.003476012 0.006308885 0.003821660 -0.011398101 0.007362791 -0.004948887 0.012562415 0.013053919 0.010560387 -0.011814231 -0.005250794 -0.007320297 0.015455136 0.001123190 -0.026212868 0.037239886 0.028778901 0.021272877 -0.044409593 0.017457631 -0.007206561 0.004233559 0.004451826 -0.003654903 -0.006190966 -0.003865245 0.001396158 0.004831748 0.003547497 0.001276305 -0.005833296 -0.009075267 0.008048012 0.004738685 0.005245137 0.010426970 -0.001045506 -0.003152922 0.004093288 0.003777531 -0.005432455 0.004806040 0.002849340 -0.006128503 -0.002636286 0.004437127 0.000368381 -0.001910930 0.000044187 -0.001103065 -0.001782586 -0.001033756 -0.000947710 0.000568493 -0.004385500 0.000398424 0.006185510 0.002534510 -0.002736729 -0.002276753 -0.001478820 -0.001675726 -0.001971055 0.002137750 0.004251566 0.000800942 -0.001972261 -0.003652491 0.003789699 0.001787383 0.002506664 0.004731817 -0.000665236 -0.001424528 0.060749877 0.014543020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.384606932758 -765.384617253087 -0.000010320329 -765.384617217550 0.000000035537 -765.384617308212 -0.000000090663 -765.384617329561 -0.000000021349 -765.384617332131 -0.000000002570 -765.384617332288 -0.000000000158 -765.384617332281 0.000000000007 -765.384617332279 0.000000000002 -765.384617332 9 7.616803518587e+02 -4.071914153830e+03 1.401044399193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837537 -18.793790 -18.793496 -10.056402 -10.055859 -9.957979 -9.957804 -9.932403 -9.931020 -9.929377 -9.925272 -9.916074 -9.912652 -9.912024 -9.911932 -9.911433 -9.910469 -1.047746 -1.002177 -0.962144 -0.808529 -0.782901 -0.733408 -0.715530 -0.680260 -0.677094 -0.626893 -0.609585 -0.579815 -0.550444 -0.545954 -0.521915 -0.491030 -0.489087 -0.460783 -0.439552 -0.428125 -0.426571 -0.414720 -0.406600 -0.402188 -0.398713 -0.386539 -0.381534 -0.379074 -0.373953 -0.366119 -0.348938 -0.344801 -0.331384 -0.329492 -0.317772 -0.304368 -0.298377 -0.293825 -0.267645 -0.258822 -0.244026 -0.232076 -0.209306 -0.090106 -0.070190 -0.067587 -0.043649 -0.009975 0.040965 0.072544 0.081559 0.082894 0.091622 0.095156 0.104006 0.110970 0.115603 0.123252 0.130466 0.133067 0.134515 0.138493 0.143602 0.156752 0.168905 0.187961 0.189639 0.198231 0.206438 0.212298 0.222969 0.229615 0.238125 0.241513 0.250413 0.262698 0.267603 0.280312 0.286435 0.288153 0.296661 0.301730 0.308357 0.325511 0.329766 0.333673 0.341930 0.347557 0.359075 0.369024 0.373297 0.376171 0.383106 0.388574 0.392948 0.395555 0.405735 0.419377 0.427158 0.430433 0.438447 0.445820 0.457639 0.461070 0.463466 0.472950 0.479917 0.487000 0.506240 0.526725 0.535549 0.555381 0.559930 0.583235 0.589146 0.619809 0.621814 0.639833 0.649160 0.667501 0.677456 0.683461 0.714185 0.733608 0.747684 0.781164 0.795418 0.802462 0.830154 0.840273 0.863558 0.870485 0.902386 0.917016 0.920888 0.937875 0.949725 0.977419 0.988495 0.996007 1.023341 1.047429 1.064933 1.107247 1.124819 1.133176 1.149487 1.158530 1.190295 1.202546 1.222378 1.254498 1.294520 1.333610 1.355690 1.483431 1.539061 1.618053 1.683339 1.702615 22.281305 22.362476 22.433544 22.474235 22.542783 22.550594 22.586360 22.608673 22.626765 22.645865 22.674883 22.681284 22.741416 22.777768 41.465747 41.513267 41.523800 29.114533 29.116392 29.116432 15.956147 15.956357 15.957049 15.956008 15.957230 15.956377 15.954727 15.954270 15.955087 15.955599 15.955068 15.955612 15.955720 15.954429 2.469542 2.697178 2.840594 1.429403 1.490112 1.573514 1.504910 1.604699 1.624835 1.969992 1.503190 1.704094 1.463321 1.514818 1.455132 1.321235 1.012376 1.261262 1.445898 1.450204 1.862157 1.411154 1.766661 1.884143 1.509087 1.508725 1.335327 1.500750 1.448777 1.297640 1.589972 1.865169 1.226439 1.454313 1.421302 1.428679 1.518737 2.403937 2.237886 1.213809 2.520167 1.136277 1.235722 2.235936 1.419031 2.229293 1.372145 1.485756 2.178512 1.430623 1.495117 1.567000 1.683907 1.492961 1.473701 1.555230 1.427052 1.365243 1.229040 1.277738 1.385750 1.497533 1.263929 1.282495 1.423100 1.386226 1.800602 1.145688 1.291904 1.542325 1.159945 1.662351 1.399552 1.275637 1.654789 1.704986 1.415795 1.642975 1.696731 1.641028 1.813994 1.633822 1.582709 1.677204 1.769632 1.953434 1.538128 2.125946 1.837626 1.615011 1.923437 1.678228 1.564887 1.883059 1.690616 1.724667 2.138934 1.714146 1.613337 1.973830 2.006955 2.072124 1.791437 2.013364 2.219537 2.296444 2.083391 2.312706 2.650162 2.269999 2.095831 2.422686 2.691440 2.107562 2.006421 2.459109 2.739176 2.079681 2.159744 2.199748 2.558791 2.602335 2.520200 2.280096 2.627844 2.629021 2.610096 2.359111 2.429995 2.622664 2.697668 2.562030 2.920019 2.956522 2.886701 2.942921 2.919902 2.878993 2.861446 2.971154 3.061439 3.074502 3.107968 3.040691 2.769431 2.744006 2.718907 2.731562 2.623086 2.862803 2.977446 2.728531 2.764677 2.784714 2.889130 2.917655 3.006726 5.091149 5.306219 5.217165 57.412626 57.402553 57.406699 57.408337 57.409922 57.406017 57.402227 57.388202 57.403899 57.393983 57.388475 57.394903 57.394294 57.379329 105.850003 105.841308 105.841867 7.616803518587D+02 PT2589.100S 2017-12-16T17:17:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O 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 -0.177202 -0.138804 -0.125219 -0.261644 -0.233609 -0.621432 -0.483104 0.367735 -0.411382 0.162177 0.145518 0.316581 -0.416444 -0.426565 -0.233398 -0.224313 -0.242190 0.276821 0.272119 0.272751 0.234176 0.226458 0.247077 0.262742 0.262782 0.248287 0.234923 0.230789 0.234370 0.00000 -9.95798 -9.95780 -9.93240 -9.93102 -9.92938 -9.92527 -9.91607 -9.91265 -9.91202 -9.91193 -9.91143 -9.91047 -1.04775 -1.00218 -0.96214 -0.80853 -0.78290 -0.73341 -0.71553 -0.68026 -0.67709 -0.62689 -0.60958 -0.57982 -0.55044 -0.54595 -0.52191 -0.49103 -0.48909 -0.46078 -0.43955 -0.42813 -0.42657 -0.41472 -0.40660 -0.40219 -0.39871 -0.38654 -0.38153 -0.37907 -0.37395 -0.36612 -0.34894 -0.34480 -0.33138 -0.32949 -0.31777 -0.30437 -0.29838 -0.29383 -0.26764 -0.25882 -0.24403 -0.23208 -0.20931 -0.09011 -0.07019 -0.06759 -0.04365 -0.00998 0.04097 0.07254 0.08156 0.08289 0.09162 0.09516 0.10401 0.11097 0.11560 0.12325 0.13047 0.13307 0.13452 0.13849 0.14360 0.15675 0.16891 0.18796 0.18964 0.19823 0.20644 0.21230 0.22297 0.22962 0.23813 0.24151 0.25041 0.26270 0.26760 0.28031 0.28643 0.28815 0.29666 0.30173 0.30836 0.32551 0.32977 0.33367 0.34193 0.34756 0.35908 0.36902 0.37330 0.37617 0.38311 0.38857 0.39295 0.39555 0.40574 0.41938 0.42716 0.43043 0.43845 0.44582 0.45764 0.46107 0.46347 0.47295 0.47992 0.48700 0.50624 0.52672 0.53555 0.55538 0.55993 0.58323 0.58915 0.61981 0.62181 0.63983 0.64916 0.66750 0.67746 0.68346 0.71419 0.73361 0.74768 0.78116 0.79542 0.80246 0.83015 0.84027 0.86356 0.87049 0.90239 0.91702 0.92089 0.93788 0.94972 0.97742 0.98849 0.99601 1.02334 1.04743 1.06493 1.10725 1.12482 1.13318 1.14949 1.15853 1.19030 1.20255 1.22238 1.25450 1.29452 1.33361 1.35569 1.48343 1.53906 1.61805 1.68334 1.70262 22.28131 22.36248 22.43354 22.47423 22.54278 22.55059 22.58636 22.60867 22.62677 22.64586 22.67488 22.68128 22.74142 22.77777 41.46575 41.51327 41.52380 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83754 -18.79379 -18.79350 -10.05640 -10.05586 -9.95798 -9.95780 -9.93240 -9.93102 -9.92938 -9.92527 -9.91607 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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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 O O O 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 -0.188716 -0.171649 -0.156958 -0.262354 -0.239456 -0.614880 -0.486954 0.389204 -0.402895 0.193170 0.174600 0.324099 -0.405332 -0.403574 -0.239067 -0.229415 -0.238397 0.279124 0.275463 0.265468 0.232401 0.224342 0.249572 0.254506 0.250134 0.239408 0.229839 0.227013 0.231304 0.00000 4.29025613e-01 -3.96825799e-01 2.05779618e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0905 -1.0086 5.2304 5.4372 -93.0663 -101.3253 -105.2914 8.9691 -13.6220 3.5046 6.8280 -1.4310 -5.3970 8.9691 -13.6220 3.5046 12.0300 -50.4435 57.0395 9.2012 -42.2817 27.5357 -5.3528 -13.4964 30.1472 5.5382 -3700.8651 -893.6360 -796.3540 314.9598 -193.1382 202.5149 -111.0329 -95.3790 -138.6262 -866.6602 -818.0830 -284.8875 50.8457 -54.2490 41.3361 0 -765.3846173 3.924E-9 1.469E-5 5.0764486,-1.0638885,-4.0125602,6.6682951,-10.1275963,2.6056162 C01 [X(C14H12O3)] 0.4290256 -0.3968258 2.0577962 @ 0.000004722 -0.000015271 0.000017644 -0.000011698 0.000024666 0.000020072 0.000027327 -0.000050599 -0.000003802 -0.000015149 0.000005202 -0.000008948 0.000029290 -0.000000552 0.000007864 0.000004993 0.000035043 -0.000006865 -0.000009952 -0.000011868 -0.000012362 0.000010604 -0.000014260 -0.000010107 -0.000008174 -0.000018694 -0.000004003 0.000008779 -0.000025450 -0.000028302 -0.000022090 0.000048724 -0.000028206 -0.000034927 0.000001182 0.000012722 0.000011767 0.000010815 0.000015087 0.000012216 -0.000000843 -0.000017028 -0.000005673 -0.000000854 0.000002188 -0.000015989 0.000007414 0.000014697 0.000014145 -0.000005318 -0.000000348 0.000002210 -0.000000529 0.000007500 -0.000007652 -0.000011275 -0.000007532 -0.000011484 -0.000006704 0.000011562 0.000006779 -0.000003071 0.000004012 -0.000002374 0.000016110 0.000000452 -0.000001981 0.000004670 -0.000007007 -0.000006368 0.000005460 0.000006109 0.000011613 -0.000000982 -0.000004356 0.000008974 0.000004027 0.000003114 0.000005657 -0.000003909 0.000011544 -0.000004059 0.000006914 -0.000000024 -0.000001507 -0.000000048 0.000004321 216.1479999999999 AuxInfo=1/0/N:17,15,16,13,14,9,7,6,12,8,5,4,11,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.1,16.1/rA:29OO1O1CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000236033 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,9,7,6,12,8,5,4,11,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.1,16.1/rA:29OO1O1CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2294.inp" -scrdir="/scratch/" chk=000236033-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 000236033 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 16 16 16 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000296 0.000070 0.043484 0.012256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.418479e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1143.8048664601 194 456 194 60 60 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 29 29 29 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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,13,14,9,7,6,12,8,5,4,11,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.1,16.1/rA:29OO1O1CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332537 0.000000 2.334333 4.616415 0.000000 2.433990 2.500395 3.661144 0.000000 2.437188 3.660508 2.501299 1.550305 0.000000 3.600536 3.063363 4.794630 1.556159 2.608013 0.000000 3.560244 4.695653 3.125117 2.604537 1.565000 2.812123 0.000000 3.787337 3.687842 4.651448 2.543279 2.960920 1.526457 2.500137 0.000000 3.741862 4.424427 3.872919 2.900250 2.543448 2.464257 1.516159 1.368377 0.000000 1.439206 1.233925 3.521360 1.534481 2.451194 2.533468 3.582191 3.125309 3.563567 0.000000 1.445895 3.524548 1.232111 2.450932 1.533561 3.647935 2.546088 3.708046 3.198875 2.359285 0.000000 4.722673 4.183112 5.806918 3.799478 4.392835 2.613428 3.899584 1.488686 2.514361 4.009053 4.917857 0.000000 4.908666 3.751315 6.457623 4.180599 5.118030 3.098591 4.988521 2.537110 3.727219 4.012263 5.482136 1.423498 0.000000 5.873629 5.567420 6.611945 5.046230 5.379619 3.840053 4.528453 2.529285 3.050570 5.334908 5.892359 1.423719 2.444003 0.000000 6.139207 4.891308 7.689128 5.586404 6.502926 4.481237 6.282270 3.831984 4.919045 5.311027 6.780895 2.464217 1.411368 2.819640 0.000000 6.935438 6.391361 7.819805 6.260443 6.710854 5.022426 5.923958 3.827474 4.429323 6.369576 7.117075 2.465956 2.823462 1.410370 2.442961 0.000000 7.056065 6.114091 8.304815 6.492995 7.198569 5.288622 6.684165 4.342808 5.210110 6.366120 7.509423 2.854296 2.451604 2.449259 1.414035 1.414785 0.000000 3.098689 2.856550 4.310812 1.106126 2.208152 2.179892 3.398802 3.484010 3.901122 2.136892 3.151666 4.685612 4.934460 5.956343 6.315342 7.141845 7.301464 0.000000 3.152750 4.396295 2.819032 2.215141 1.105118 3.356482 2.183423 3.927628 3.469477 3.216375 2.135703 5.394802 6.122105 6.353578 7.521757 7.711213 8.227635 2.367787 0.000000 4.011868 2.765128 5.591312 2.183236 3.537154 1.102206 3.897926 2.193681 3.392428 2.705229 4.396285 2.713490 2.678892 4.043508 3.980772 5.001687 4.982977 2.532502 4.252958 0.000000 4.479279 4.050582 5.363273 2.171831 2.950117 1.108857 2.932525 2.165743 2.858378 3.471040 4.277858 3.238664 3.875589 4.235941 5.174421 5.449123 5.847541 2.430051 3.419349 1.772975 0.000000 4.466575 5.341948 4.051928 2.996054 2.173063 2.969558 1.110199 2.914589 2.167758 4.273445 3.463692 4.300470 5.437414 4.842869 6.722047 6.251005 7.074786 3.532472 2.385119 4.058894 2.659192 0.000000 3.918478 5.456745 2.781599 3.524467 2.189692 3.891751 1.103399 3.410153 2.179319 4.297265 2.669641 4.687323 5.823690 5.131048 7.053523 6.494041 7.348354 4.294058 2.580478 4.962157 4.027849 1.779198 0.000000 4.341319 5.180920 4.190300 3.930583 3.432625 3.486036 2.258434 2.149603 1.095605 4.381643 3.779636 2.767698 4.049237 2.839048 5.031085 4.121719 5.068457 4.964155 4.336181 4.318314 3.885725 2.918747 2.459200 0.000000 4.359414 2.817932 6.196181 3.668391 4.825026 2.825313 5.034471 2.762805 4.005307 3.300719 5.132547 2.189057 1.096281 3.443468 2.168107 3.919213 3.437606 4.297127 5.779424 2.165188 3.722551 5.512314 5.924787 4.526977 0.000000 6.143533 6.175463 6.501443 5.250063 5.304019 4.115819 4.183108 2.735989 2.805884 5.741109 5.900697 2.180269 3.437728 1.096047 3.915352 2.173943 3.440305 6.169403 6.199623 4.559556 4.326924 4.393841 4.651187 2.396621 4.352499 0.000000 6.564987 5.038043 8.322064 6.136867 7.188740 5.139145 7.145411 4.707427 5.849984 5.683983 7.384238 3.452149 2.172264 3.915183 1.095592 3.437882 2.179615 6.768966 8.189784 4.462775 5.871874 7.607346 7.941042 6.020967 2.486121 5.010932 0.000000 7.857494 7.453223 8.545146 7.203069 7.524363 5.961354 6.581462 4.701747 5.110417 7.373532 7.934325 3.454939 3.919237 2.173757 3.437774 1.095831 2.180154 8.099198 8.499761 6.015953 6.293555 6.855482 7.046208 4.637725 5.015043 2.499101 4.346451 0.000000 8.041781 7.024255 9.318693 7.558129 8.284448 6.356637 7.766669 5.438373 6.282446 7.364909 8.549104 3.949870 3.444571 3.442764 2.182136 2.182900 1.095575 8.346808 9.318506 5.987930 6.900237 8.154385 8.403932 6.078150 4.340254 4.345640 2.514770 2.515236 0.000000 C14H12O3 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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,13,14,9,7,6,12,8,5,4,11,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.1,16.1/rA:29OO1O1CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9388605 0.3013231 0.2657693 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= 8001 NPrTT= 41434 LenC2= 7340 LenP2D= 24905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.48D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.043872615912 -764.812036507672 0.231836108240 -765.248624506899 -0.436587999228 -765.322391552109 -0.073767045209 -765.346784264328 -0.024392712219 -765.383149484787 -0.036365220459 -765.384386270558 -0.001236785771 -765.384455415454 -0.000069144896 -765.384471271067 -0.000015855613 -765.384474048629 -0.000002777562 -765.384642190471 -0.000168141842 -765.384641649695 0.000000540776 -765.384642518800 -0.000000869105 -765.384642536199 -0.000000017399 -765.384642584219 -0.000000048019 -765.384642585157 -0.000000000939 -765.384642585444 -0.000000000287 -765.384642585458 -0.000000000014 -765.384642585499 -0.000000000041 -765.384642585 19 7.616801460183e+02 -4.071913790681e+03 1.401044135617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614071. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.93D-15 1.11D-09 XBig12= 3.61D+02 1.34D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 8.57D+01 2.19D+00. 87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 3.61D-01 7.60D-02. 87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 1.25D-04 8.59D-04. 68 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 3.55D-08 1.74D-05. 8 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 3.77D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 1.58D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.235 -23.901 153.379 9.608 6.259 101.541 338.710 -75.519 334.063 11.493 27.236 182.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1872.900S 2017-12-16T17:25:52.000+01:00 -18.83754 -18.79378 -18.79349 -10.05639 -10.05586 -9.95798 -9.95780 -9.93241 -9.93102 -9.92939 -9.92528 -9.91609 -9.91267 -9.91204 -9.91195 -9.91145 -9.91048 -1.04774 -1.00217 -0.96214 -0.80853 -0.78291 -0.73341 -0.71553 -0.68026 -0.67710 -0.62689 -0.60959 -0.57982 -0.55045 -0.54596 -0.52191 -0.49104 -0.48909 -0.46079 -0.43955 -0.42813 -0.42657 -0.41473 -0.40660 -0.40219 -0.39872 -0.38654 -0.38154 -0.37907 -0.37396 -0.36612 -0.34894 -0.34480 -0.33140 -0.32950 -0.31778 -0.30437 -0.29838 -0.29382 -0.26764 -0.25883 -0.24402 -0.23208 -0.20931 -0.09010 -0.07020 -0.06759 -0.04366 -0.00998 0.04097 0.07255 0.08155 0.08290 0.09162 0.09514 0.10401 0.11097 0.11560 0.12325 0.13045 0.13306 0.13451 0.13850 0.14359 0.15676 0.16889 0.18795 0.18964 0.19820 0.20644 0.21231 0.22294 0.22961 0.23812 0.24150 0.25039 0.26270 0.26759 0.28028 0.28637 0.28814 0.29665 0.30173 0.30838 0.32551 0.32978 0.33364 0.34192 0.34755 0.35908 0.36896 0.37329 0.37617 0.38310 0.38848 0.39295 0.39554 0.40572 0.41935 0.42719 0.43044 0.43846 0.44584 0.45762 0.46108 0.46346 0.47294 0.47991 0.48699 0.50624 0.52671 0.53554 0.55537 0.55993 0.58324 0.58907 0.61983 0.62186 0.63985 0.64916 0.66750 0.67744 0.68347 0.71419 0.73362 0.74769 0.78116 0.79541 0.80247 0.83016 0.84030 0.86358 0.87051 0.90238 0.91701 0.92087 0.93791 0.94969 0.97743 0.98846 0.99600 1.02334 1.04740 1.06494 1.10724 1.12477 1.13316 1.14947 1.15853 1.19027 1.20256 1.22233 1.25448 1.29450 1.33358 1.35570 1.48343 1.53907 1.61807 1.68333 1.70263 22.28130 22.36247 22.43355 22.47423 22.54278 22.55058 22.58635 22.60867 22.62677 22.64586 22.67488 22.68127 22.74140 22.77776 41.46575 41.51327 41.52381 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 O O O 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 -0.188746 -0.171707 -0.156977 -0.262110 -0.239752 -0.615042 -0.486760 0.389212 -0.402775 0.193245 0.174649 0.323924 -0.405273 -0.403487 -0.238987 -0.229421 -0.238425 0.279040 0.275524 0.265501 0.232409 0.224280 0.249563 0.254445 0.250109 0.239391 0.229818 0.227020 0.231332 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 O O O C C C C C C C C C C C C C C -0.188746 -0.171707 -0.156977 0.016930 0.035773 -0.117132 -0.012916 0.389212 -0.148330 0.193245 0.174649 0.323924 -0.155164 -0.164096 -0.009169 -0.002402 -0.007094 0.00000 -5.35714688e-01 -1.06484671e+00 1.77638487e+00 1.97234795e+02 -2.39013801e+01 1.53378705e+02 9.60762412e+00 6.25913749e+00 1.01541113e+02 -7.6331 -2.5586 -0.0006 0.0002 0.0007 10.4132 32.0203 44.7036 56.6322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8891 44.6959 56.6237 112.8946 133.7818 147.9060 214.5820 268.1721 281.9329 310.8304 361.0386 371.8130 406.6853 437.9828 491.7286 500.8168 527.8234 568.3092 581.1334 616.1271 619.1816 643.3515 664.2506 703.6975 720.8635 751.0582 767.2954 804.0171 830.4074 851.0469 855.2480 876.7965 918.6285 927.8392 949.8845 963.7559 974.6868 977.5142 989.4453 997.7300 1028.5736 1061.4424 1083.5184 1092.6948 1106.2623 1120.6053 1173.9953 1175.0434 1187.7523 1196.8714 1202.4730 1235.9273 1260.8653 1278.9624 1294.8216 1299.3428 1317.9707 1342.8074 1358.5991 1377.5197 1435.3890 1460.6189 1471.0846 1485.8005 1580.7419 1610.5677 1642.4383 1692.7596 1766.3595 2966.3222 2982.8937 3016.8074 3035.3519 3066.4834 3079.5280 3123.7811 3127.9040 3139.2168 3141.6388 3149.5355 3165.8254 9.4014 6.8532 4.2663 4.3064 15.5195 5.3277 4.5338 3.8491 2.4606 3.5103 3.7303 7.7812 2.8484 4.4121 4.7206 3.3450 4.9190 3.4465 10.9851 6.1791 5.7560 4.6303 6.2145 1.7596 4.7345 4.0394 1.7870 3.1182 2.3050 1.8098 1.6577 3.6342 2.4034 1.7591 2.8488 2.3867 2.9872 1.5341 4.4206 1.3300 2.2076 2.2229 1.7173 1.8362 2.9367 2.2362 1.1550 1.3441 1.2630 1.1309 1.1993 1.7614 1.4770 1.9016 1.3722 1.5502 1.3970 1.5749 1.8641 6.2737 2.2891 1.1007 1.1084 2.1938 5.6991 5.9762 7.0593 12.7442 12.6519 1.0680 1.0684 1.0835 1.0854 1.0935 1.0928 1.0848 1.0876 1.0922 1.0924 1.0963 1.1016 0.0056 0.0081 0.0081 0.0323 0.1637 0.0687 0.1230 0.1631 0.1152 0.1998 0.2865 0.6338 0.2776 0.4987 0.6725 0.4943 0.8074 0.6558 2.1858 1.3820 1.3002 1.1292 1.6155 0.5134 1.4495 1.3425 0.6199 1.1877 0.9365 0.7723 0.7144 1.6461 1.1949 0.8922 1.5145 1.3061 1.6720 0.8637 2.5498 0.7800 1.3761 1.4756 1.1879 1.2917 2.1175 1.6545 0.9379 1.0934 1.0498 0.9545 1.0217 1.5853 1.3834 1.8327 1.3554 1.5420 1.4298 1.6732 2.0272 7.0141 2.7788 1.3835 1.4133 2.8534 8.3904 9.1335 11.2199 21.5156 23.2576 5.5369 5.6008 5.8097 5.8917 6.0582 6.1063 6.2368 6.2695 6.3414 6.3526 6.4073 6.5051 0.9097 2.3451 0.6684 0.9656 3.0293 0.7714 1.6960 0.2123 5.9735 2.4718 0.9118 7.8319 0.3817 5.0031 1.1145 7.6114 30.8568 9.7390 1.3780 0.2725 0.8538 1.8474 1.2714 46.1749 6.6284 5.6697 77.8404 22.4371 129.2791 4.6155 5.5936 136.8084 30.2057 20.0369 5.2043 7.2591 6.6507 0.3294 0.0232 0.0209 13.5901 18.8496 13.0653 8.9894 112.4986 26.0617 9.7347 19.0790 11.1514 1.5932 7.0202 4.6092 2.9027 2.9791 3.9363 6.5375 2.5007 5.9515 8.8499 2.7385 7.5742 18.0169 12.0193 16.4290 3.3126 2.4331 2.1248 426.7297 89.0663 39.5517 15.0614 7.9954 24.4787 11.8247 4.8008 4.3162 0.1223 19.6401 1.6845 34.7094 25.1108 8 8 8 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 0.15 -0.03 0.01 -0.17 -0.15 -0.23 0.43 0.07 0.23 -0.04 -0.02 -0.05 0.00 -0.03 0.02 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