Gaussian 09 GINC-KIMIK2031 CBGUSER 000126750 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:10,15,7,12,13,5,9,8,11,6,14,4,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,11.3,12.2,14.1/rA:28OOO1N2CCCC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s7s8;s5;s9;s4s8;s4s11;s2s3s11;s2;s5;s6;s7;s7;s10;s10;s10;s12;s1;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14193.inp" -scrdir="/scratch/" chk=000126750.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000126750 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 13 15 15 15 6 24 14 15 14 12 13 6 8 10 16 7 17 9 18 19 9 12 11 20 21 22 13 14 23 25 26 27 28 1.4313 0.9722 1.3692 1.4316 1.2395 1.3529 1.3603 1.5483 1.5 1.5244 1.0959 1.541 1.0946 1.4976 1.0949 1.0938 1.3942 1.3765 1.3805 1.096 1.095 1.0956 1.3872 1.4518 1.0837 1.0863 1.094 1.0941 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 12 6 6 6 8 8 10 1 1 1 5 5 7 6 6 6 9 9 18 5 5 9 7 7 8 5 5 5 20 20 21 9 9 13 4 4 8 4 4 11 2 2 3 2 2 2 26 26 27 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 24 15 13 8 10 16 10 16 16 5 7 17 7 17 17 9 18 19 18 19 19 9 12 12 8 11 11 20 21 22 21 22 22 13 14 14 8 23 23 11 25 25 3 11 11 26 27 28 27 28 28 108.29 116.9649 116.9686 100.9759 112.2 111.0865 111.2287 110.358 110.6465 109.5296 109.2185 106.1639 107.6285 112.7468 111.5124 101.5471 110.8666 111.7366 109.3676 112.1166 110.8596 111.8662 129.2862 118.8425 111.1591 128.0388 120.7687 111.9728 110.4637 110.9365 107.9199 107.5134 107.8714 116.2796 122.6137 121.1064 122.427 115.629 121.9439 124.7095 113.3827 121.9022 123.7887 111.6735 124.5378 110.1415 110.1424 108.1595 110.6852 108.8244 108.8277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 15 15 14 14 14 13 13 12 12 8 8 8 10 10 10 16 16 16 6 6 10 10 16 16 6 6 6 8 8 8 16 16 16 1 1 1 5 5 5 17 17 17 6 6 18 18 19 19 5 5 12 12 5 5 9 9 7 7 8 8 9 9 14 14 9 9 13 13 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 6 6 6 14 14 15 15 15 12 12 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 5 7 17 3 11 26 27 28 8 23 11 25 1 7 17 1 7 17 1 7 17 9 12 9 12 9 12 20 21 22 20 21 22 20 21 22 9 18 19 9 18 19 9 18 19 8 11 8 11 8 11 7 11 7 11 4 23 4 23 13 14 13 14 4 25 4 25 2 3 2 3 -58.3556 59.2863 179.642 -0.001 -179.9418 61.2264 -61.1364 -179.9573 0.3373 -179.5612 -0.1241 179.0296 93.7722 -24.8601 -148.2581 -147.7045 93.6631 -29.7348 -23.266 -141.8983 94.7038 15.077 -165.7639 -104.1477 75.0114 132.649 -48.1919 -55.788 64.5232 -175.9075 56.4919 176.8031 -63.6276 179.5299 -60.1589 59.4104 -93.49 150.3985 26.189 25.3419 -90.7696 145.0208 149.4905 33.379 -90.8306 -16.1559 165.9581 101.0493 -76.8367 -135.565 46.549 0.6414 178.7037 -178.6156 -0.5533 -179.1187 0.7735 -0.0096 179.8826 178.4399 -1.3549 0.7345 -179.0603 -0.4051 -179.49 179.3931 0.3081 -150.2703 29.7894 29.9446 -149.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6281 LenP2D= 21437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.32D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00433 0.00452 0.01130 0.01247 0.01276 0.01411 0.01713 0.02027 0.02120 0.02251 0.02282 0.02359 0.02452 0.03385 0.03846 0.04459 0.04999 0.05321 0.05566 0.05619 0.05897 0.06061 0.06542 0.06632 0.08208 0.08702 0.10356 0.10753 0.11527 0.14121 0.14571 0.16000 0.16000 0.16005 0.16019 0.16029 0.16083 0.16225 0.16556 0.18622 0.22763 0.23057 0.23276 0.23597 0.25012 0.25064 0.25129 0.25705 0.26804 0.27496 0.29926 0.30631 0.32271 0.33954 0.34137 0.34184 0.34203 0.34275 0.34308 0.34335 0.34353 0.34450 0.34815 0.35292 0.35619 0.35772 0.38471 0.41493 0.41794 0.45271 0.48077 0.50028 0.50463 0.52330 0.53160 0.53824 0.87927 RFO step: Lambda=-3.31348863D-07. 1 2 0.00083879 0.00000048 0.00000054 0.00000040 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.78713 1.87490 2.64105 2.80130 2.37638 2.59450 2.57376 2.96065 2.88085 2.93344 2.08969 2.94459 2.08048 2.86948 2.09222 2.08286 2.68552 2.65998 2.67876 2.08930 2.08809 2.08763 2.69592 2.81390 2.07180 2.06633 2.08404 2.08401 2.07625 1.90000 2.01532 2.05098 1.78829 1.96267 1.90529 1.94576 1.96216 1.89854 1.94790 1.94582 1.80101 1.84326 1.95839 1.97080 1.80908 1.94984 1.95572 1.92039 1.98481 1.84666 1.93586 2.26336 2.08357 1.92268 2.28633 2.07416 1.94158 1.92856 1.93720 1.88997 1.87828 1.88624 2.05109 2.10878 2.12331 2.14121 2.01815 2.12381 2.16533 2.03028 2.08757 2.13764 1.95432 2.19122 1.92425 1.92371 1.82733 1.90545 1.94136 1.94092 -1.09162 0.96504 3.08516 0.00294 -3.13654 1.04964 -1.05514 3.13924 0.00680 -3.14064 -0.00429 3.13960 1.66289 -0.45444 -2.60856 -2.52917 1.63668 -0.51744 -0.42043 -2.53777 1.59129 0.30981 -2.86283 -1.79305 1.31749 2.35287 -0.81976 -0.98747 1.11243 -3.07841 1.00969 3.10959 -1.08125 -3.10008 -1.00018 1.09217 -1.67981 2.53631 0.46747 0.43887 -1.62820 2.58615 2.58512 0.51805 -1.55079 -0.25557 2.88112 1.83175 -1.31475 -2.38355 0.75313 -0.03687 3.10895 3.13214 -0.00523 -3.11044 0.03735 -0.00212 -3.13752 -3.12887 0.01886 0.00747 -3.12799 -0.00282 3.13640 3.13258 -0.01138 -3.07754 0.06624 0.07045 -3.06896 -0.00003 0.00009 0.00001 -0.00021 0.00016 -0.00004 0.00001 0.00004 -0.00001 -0.00002 0.00005 0.00004 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00014 0.00011 0.00002 0.00001 0.00002 0.00001 0.00005 0.00002 0.00000 0.00004 0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00003 0.00004 -0.00007 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00005 -0.00007 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00005 -0.00005 0.00003 -0.00003 0.00000 0.00003 0.00004 -0.00001 -0.00008 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00012 0.00003 -0.00010 -0.00034 0.00003 -0.00001 0.00009 0.00007 0.00009 -0.00006 0.00005 0.00016 0.00002 0.00009 -0.00005 0.00002 -0.00009 0.00012 0.00001 0.00003 0.00002 0.00002 -0.00002 0.00010 0.00002 0.00001 0.00005 0.00005 0.00003 0.00004 0.00015 0.00001 -0.00001 0.00008 -0.00011 0.00004 -0.00004 0.00003 0.00007 0.00002 0.00005 -0.00001 -0.00007 -0.00005 -0.00008 0.00003 -0.00017 -0.00009 0.00010 0.00020 0.00001 0.00002 -0.00004 0.00006 -0.00010 0.00004 0.00000 0.00004 0.00002 -0.00002 -0.00001 -0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00006 0.00003 -0.00002 -0.00002 0.00013 0.00010 0.00015 -0.00015 -0.00010 -0.00012 0.00032 0.00036 0.00034 0.00030 0.00044 -0.00008 -0.00004 -0.00004 -0.00017 -0.00011 0.00006 0.00015 0.00004 -0.00001 0.00010 0.00013 0.00008 0.00019 0.00014 0.00009 0.00020 -0.00008 -0.00026 -0.00019 -0.00036 -0.00023 -0.00041 -0.00027 -0.00027 -0.00027 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 0.00000 0.00013 -0.00002 0.00009 0.00022 0.00006 -0.00004 0.00009 -0.00006 -0.00015 -0.00009 -0.00020 -0.00013 0.00006 0.00012 0.00016 0.00010 0.00031 0.00026 0.00020 0.00014 0.00001 -0.00005 -0.00042 -0.00005 -0.00035 0.00002 0.00020 0.00011 -0.00018 -0.00027 0.00255 0.00269 0.00294 0.00307 -0.00008 0.00011 0.00000 -0.00051 0.00014 -0.00010 -0.00001 0.00013 -0.00007 -0.00009 0.00009 0.00006 0.00004 -0.00009 0.00003 0.00002 -0.00003 0.00017 0.00022 0.00002 0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00010 0.00009 -0.00002 0.00012 0.00011 -0.00005 0.00010 0.00010 -0.00026 0.00012 0.00009 -0.00014 0.00005 0.00007 0.00005 0.00004 -0.00016 -0.00006 0.00008 0.00014 0.00008 0.00011 0.00016 -0.00054 0.00006 -0.00012 0.00005 0.00006 0.00014 -0.00021 0.00003 -0.00009 -0.00003 0.00004 0.00002 0.00004 0.00014 -0.00020 0.00005 0.00008 0.00002 -0.00010 -0.00001 0.00024 -0.00023 0.00005 -0.00003 -0.00001 0.00013 0.00021 0.00003 -0.00048 0.00009 0.00005 -0.00123 -0.00109 -0.00109 0.00041 0.00046 -0.00082 -0.00044 -0.00063 0.00026 -0.00090 0.00032 -0.00090 0.00079 0.00065 0.00079 0.00104 0.00090 0.00104 0.00075 0.00061 0.00075 -0.00054 -0.00093 -0.00078 -0.00117 -0.00075 -0.00114 -0.00035 -0.00034 -0.00038 -0.00009 -0.00008 -0.00011 0.00001 0.00002 -0.00002 -0.00066 -0.00091 -0.00037 -0.00053 -0.00078 -0.00025 -0.00074 -0.00099 -0.00045 0.00019 0.00043 0.00044 0.00069 -0.00006 0.00019 0.00022 0.00001 0.00058 0.00037 -0.00018 0.00105 -0.00060 0.00062 -0.00010 0.00007 0.00017 0.00033 -0.00054 0.00073 -0.00070 0.00056 -0.00151 -0.00146 -0.00134 -0.00129 -0.00020 0.00015 -0.00010 -0.00085 0.00017 -0.00010 0.00008 0.00019 0.00002 -0.00015 0.00013 0.00022 0.00006 0.00001 -0.00003 0.00004 -0.00011 0.00030 0.00023 0.00005 0.00004 0.00004 -0.00003 0.00013 0.00004 0.00000 0.00014 0.00014 0.00001 0.00016 0.00025 -0.00004 0.00009 0.00018 -0.00037 0.00017 0.00005 -0.00011 0.00012 0.00008 0.00010 0.00003 -0.00023 -0.00011 0.00000 0.00017 -0.00009 0.00003 0.00025 -0.00034 0.00007 -0.00009 0.00001 0.00012 0.00004 -0.00016 0.00003 -0.00005 -0.00001 0.00002 0.00001 0.00000 0.00017 -0.00021 0.00004 0.00008 0.00001 -0.00010 -0.00006 0.00023 -0.00017 0.00008 -0.00005 -0.00003 0.00026 0.00032 0.00018 -0.00063 -0.00001 -0.00006 -0.00090 -0.00073 -0.00076 0.00072 0.00090 -0.00090 -0.00048 -0.00067 0.00009 -0.00101 0.00039 -0.00075 0.00083 0.00064 0.00089 0.00117 0.00098 0.00123 0.00089 0.00070 0.00095 -0.00062 -0.00119 -0.00097 -0.00154 -0.00098 -0.00155 -0.00062 -0.00061 -0.00064 -0.00029 -0.00028 -0.00031 -0.00019 -0.00018 -0.00021 -0.00066 -0.00077 -0.00040 -0.00045 -0.00056 -0.00019 -0.00078 -0.00089 -0.00052 0.00003 0.00034 0.00025 0.00056 0.00000 0.00031 0.00038 0.00012 0.00089 0.00062 0.00002 0.00118 -0.00059 0.00057 -0.00051 0.00002 -0.00018 0.00035 -0.00034 0.00083 -0.00088 0.00030 0.00104 0.00123 0.00159 0.00178 2.78693 1.87505 2.64095 2.80045 2.37655 2.59440 2.57384 2.96085 2.88087 2.93328 2.08983 2.94481 2.08054 2.86949 2.09219 2.08290 2.68541 2.66028 2.67899 2.08935 2.08812 2.08767 2.69588 2.81403 2.07183 2.06633 2.08418 2.08414 2.07626 1.90016 2.01558 2.05094 1.78839 1.96285 1.90492 1.94592 1.96221 1.89843 1.94801 1.94591 1.80111 1.84329 1.95817 1.97069 1.80909 1.95001 1.95564 1.92041 1.98506 1.84633 1.93593 2.26327 2.08358 1.92280 2.28638 2.07400 1.94161 1.92852 1.93719 1.88999 1.87829 1.88625 2.05126 2.10856 2.12334 2.14129 2.01816 2.12371 2.16527 2.03052 2.08740 2.13773 1.95427 2.19119 1.92451 1.92403 1.82751 1.90481 1.94135 1.94086 -1.09252 0.96431 3.08440 0.00365 -3.13565 1.04875 -1.05562 3.13857 0.00689 3.14154 -0.00390 3.13885 1.66372 -0.45380 -2.60767 -2.52800 1.63766 -0.51621 -0.41954 -2.53707 1.59225 0.30919 -2.86402 -1.79402 1.31596 2.35189 -0.82131 -0.98809 1.11182 -3.07905 1.00941 3.10932 -1.08156 -3.10027 -1.00036 1.09195 -1.68047 2.53554 0.46707 0.43842 -1.62876 2.58596 2.58434 0.51716 -1.55131 -0.25553 2.88147 1.83200 -1.31419 -2.38355 0.75344 -0.03649 3.10906 3.13303 -0.00461 -3.11042 0.03853 -0.00271 -3.13695 -3.12938 0.01888 0.00728 -3.12764 -0.00316 3.13723 3.13170 -0.01109 -3.07650 0.06747 0.07204 -3.06718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000034 0.003057 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.657274e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 13 15 15 15 6 24 14 15 14 12 13 6 8 10 16 7 17 9 18 19 9 12 11 20 21 22 13 14 23 25 26 27 28 1.4749 0.9922 1.3976 1.4824 1.2575 1.3729 1.362 1.5667 1.5245 1.5523 1.1058 1.5582 1.1009 1.5185 1.1072 1.1022 1.4211 1.4076 1.4175 1.1056 1.105 1.1047 1.4266 1.4891 1.0963 1.0935 1.1028 1.1028 1.0987 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 14 12 6 6 6 8 8 10 1 1 1 5 5 7 6 6 6 9 9 18 5 5 9 7 7 8 5 5 5 20 20 21 9 9 13 4 4 8 4 4 11 2 2 3 2 2 2 26 26 27 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 24 15 13 8 10 16 10 16 16 5 7 17 7 17 17 9 18 19 18 19 19 9 12 12 8 11 11 20 21 22 21 22 22 13 14 14 8 23 23 11 25 25 3 11 11 26 27 28 27 28 28 108.8621 115.4694 117.5125 102.4616 112.4526 109.165 111.4836 112.4238 108.7782 111.6062 111.4874 103.1902 105.6112 112.2077 112.9183 103.6529 111.7174 112.0547 110.03 113.7212 105.8061 110.9165 129.6811 119.3797 110.1614 130.9973 118.8407 111.2445 110.4986 110.9934 108.2872 107.6178 108.0737 117.5185 120.824 121.6565 122.6823 115.6316 121.6853 124.0643 116.3267 119.6088 122.478 111.9742 125.5476 110.2516 110.2206 104.6981 109.174 111.2316 111.2067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 24 24 24 15 15 14 14 14 13 13 12 12 8 8 8 10 10 10 16 16 16 6 6 10 10 16 16 6 6 6 8 8 8 16 16 16 1 1 1 5 5 5 17 17 17 6 6 18 18 19 19 5 5 12 12 5 5 9 9 7 7 8 8 9 9 14 14 9 9 13 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 6 6 6 14 14 15 15 15 12 12 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 5 7 17 3 11 26 27 28 8 23 11 25 1 7 17 1 7 17 1 7 17 9 12 9 12 9 12 20 21 22 20 21 22 20 21 22 9 18 19 9 18 19 9 18 19 8 11 8 11 8 11 7 11 7 11 4 23 4 23 13 14 13 14 4 25 4 25 2 3 2 -62.5451 55.2929 176.7666 0.1683 -179.7107 60.1402 -60.455 179.8653 0.3896 180.0547 -0.2458 179.8859 95.2768 -26.0375 -149.4596 -144.9109 93.7748 -29.6473 -24.0891 -145.4035 91.1745 17.7508 -164.0278 -102.7345 75.4869 134.8097 -46.969 -56.5778 63.7377 -176.3798 57.8511 178.1666 -61.9509 -177.6215 -57.306 62.5764 -96.2459 145.3199 26.7841 25.1455 -93.2887 148.1755 148.1163 29.6821 -88.8537 -14.6429 165.0761 104.9516 -75.3295 -136.5675 43.1514 -2.1126 178.1296 179.4582 -0.2996 -178.2149 2.14 -0.1216 -179.7667 -179.271 1.0807 0.4278 -179.2205 -0.1617 179.7025 179.4835 -0.6523 -176.3301 3.7953 4.0363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 AuxInfo=1/0/N:10,15,7,12,13,5,9,8,11,6,14,4,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,11.3,12.2,14.1/rA:28OOO1N2CCCC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s7s8;s5;s9;s4s8;s4s11;s2s3s11;s2;s5;s6;s7;s7;s10;s10;s10;s12;s1;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.947648 0.000000 5.099465 2.301953 0.000000 5.194147 4.086881 4.773480 0.000000 2.434639 5.954951 5.171691 3.823109 0.000000 1.431274 5.663959 4.511332 4.677618 1.548317 0.000000 2.423924 4.341219 2.976165 4.260062 2.493442 1.541035 0.000000 3.097837 4.704577 4.325759 2.392076 1.500022 2.351965 2.386131 0.000000 3.092880 3.583233 2.955658 2.775590 2.398229 2.354016 1.497560 1.394161 0.000000 3.715454 6.859213 5.830299 4.508667 1.524377 2.550408 3.335719 2.495938 3.347102 0.000000 4.272517 2.334730 2.384263 2.433868 3.703699 3.702029 2.587730 2.412200 1.380512 4.555087 0.000000 4.277814 4.868550 5.039268 1.352876 2.599897 3.700576 3.677557 1.376464 2.385333 3.304274 2.764499 0.000000 5.146653 2.749890 3.577386 1.360297 4.199025 4.628905 3.792492 2.708348 2.350728 4.972876 1.387200 2.312976 0.000000 4.981321 1.369249 1.239518 3.748908 4.876634 4.497552 3.086229 3.759339 2.484770 5.685262 1.451822 4.215542 2.472460 0.000000 6.950429 1.431637 2.718888 5.503771 7.198673 6.716449 5.302630 6.037692 4.816184 8.071495 3.662996 6.286750 4.159140 2.387921 0.000000 2.488459 6.614941 6.060783 4.175919 1.095905 2.195276 3.372049 2.143558 3.208351 2.168600 4.431398 2.882600 4.753791 5.659403 7.894610 0.000000 2.029560 6.519028 5.076673 5.648993 2.214995 1.094647 2.193219 3.287990 3.285145 2.650788 4.613781 4.624053 5.598274 5.277705 7.473932 2.798431 0.000000 3.323879 4.670758 2.895760 4.741760 3.004054 2.185312 1.094899 2.976605 2.128148 3.357048 3.014781 4.206567 4.222118 3.313925 5.509819 4.020403 2.405000 0.000000 2.497525 4.093818 2.724161 4.854494 3.391040 2.195409 1.093847 3.227947 2.161631 4.373700 2.882959 4.436391 4.190451 2.965198 4.865404 4.105549 2.758706 1.802282 0.000000 4.160429 6.526571 5.274152 4.601693 2.185212 2.792379 3.117460 2.749094 3.222692 1.095988 4.310258 3.607611 4.845926 5.279935 7.651343 3.091236 2.792890 2.801531 4.192344 0.000000 3.867108 7.773932 6.588106 5.560941 2.165618 2.837863 3.904126 3.446183 4.222869 1.095002 5.507732 4.312328 6.016420 6.559549 8.937117 2.513532 2.551662 3.882839 4.853285 1.771647 0.000000 4.547689 7.257105 6.476091 4.332346 2.172046 3.504732 4.208006 2.788889 3.885086 1.095645 4.928543 3.129874 5.050272 6.183063 8.542367 2.516225 3.720780 4.256757 5.260293 1.767582 1.770825 0.000000 4.782990 5.907925 6.111749 2.067105 2.909701 4.267267 4.541795 2.155794 3.385237 3.394149 3.847305 1.083681 3.277177 5.297606 7.333653 2.885471 5.102343 5.050395 5.346609 3.907255 4.307747 2.916031 0.000000 0.972242 5.393732 4.916181 4.596749 2.578473 1.966523 2.575161 2.809406 2.805321 4.046607 3.810117 3.808265 4.552485 4.584923 6.458803 2.534634 2.839859 3.623004 2.572496 4.514928 4.396752 4.730547 4.355941 0.000000 6.141898 2.505249 3.892667 2.050239 5.284784 5.674819 4.731435 3.792064 3.359122 6.015522 2.167309 3.261316 1.086336 2.730271 3.792766 5.818323 6.636733 5.097268 5.010157 5.830816 7.072331 6.038272 4.112131 5.502098 0.000000 7.501719 2.079691 2.720887 5.884624 7.551801 7.084576 5.593012 6.409031 5.166403 8.247590 4.021596 6.673243 4.530878 2.690493 1.094024 8.349507 7.753765 5.588096 5.255664 7.694961 9.117608 8.710565 7.723612 7.104492 4.133752 0.000000 6.660732 2.079734 2.719724 6.080134 7.261781 6.564220 5.173466 6.256776 4.961511 8.212901 4.021862 6.695095 4.761527 2.689886 1.094065 7.934565 7.258372 5.425041 4.534489 7.820784 8.988379 8.798837 7.756974 6.223402 4.581228 1.799851 0.000000 7.722053 2.054232 3.788768 5.899076 7.978025 7.584254 6.234418 6.739331 5.616422 8.907488 4.387804 6.821436 4.614144 3.290986 1.093087 8.596727 8.402481 6.518611 5.794633 8.544813 9.806672 9.307525 7.820624 7.138573 4.044185 1.778613 1.778684 0.000000 1.0567678 0.4147005 0.3373370 -9.95554 -9.95301 -9.94215 -9.94117 -9.93546 -9.93277 -9.92188 -9.91693 -9.90413 -9.89611 -1.03769 -0.95361 -0.95060 -0.88572 -0.80038 -0.75570 -0.70010 -0.68771 -0.67116 -0.61429 -0.60039 -0.55878 -0.55235 -0.52274 -0.48475 -0.48122 -0.45432 -0.44589 -0.44101 -0.42564 -0.42065 -0.40779 -0.38833 -0.38308 -0.37727 -0.37406 -0.35927 -0.35380 -0.34709 -0.33326 -0.32336 -0.31379 -0.31047 -0.27634 -0.27019 -0.26544 -0.24784 -0.24045 -0.22149 -0.20691 -0.09249 -0.06172 -0.01572 0.05139 0.05183 0.07689 0.08611 0.09128 0.09928 0.11129 0.11816 0.12523 0.13400 0.13930 0.14921 0.15840 0.16434 0.16878 0.17311 0.17426 0.17964 0.19252 0.19746 0.20426 0.20809 0.22733 0.22942 0.23828 0.24034 0.26393 0.26598 0.26880 0.27304 0.28394 0.29523 0.30852 0.31728 0.33115 0.33510 0.33997 0.34967 0.36297 0.36577 0.37786 0.38821 0.40181 0.41017 0.41383 0.42044 0.43210 0.44731 0.44929 0.46776 0.47951 0.48297 0.50048 0.51405 0.52815 0.54383 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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 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 N 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 H 1S|2S|17 H 1S|2S|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 1.13228 0.85950 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AuxInfo=1/0/N:10,15,7,12,13,5,9,8,11,6,14,4,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,11.3,12.2,14.1/rA:28OOO1N2CCCC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s7s8;s5;s9;s4s8;s4s11;s2s3s11;s2;s5;s6;s7;s7;s10;s10;s10;s12;s1;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.438598 0.000000 5.058263 2.328535 0.000000 5.376823 4.122776 4.899304 0.000000 2.516269 6.126676 5.196249 3.895042 0.000000 1.474888 5.940602 4.502548 4.786578 1.566711 0.000000 2.507381 4.556474 2.968100 4.347934 2.489285 1.558213 0.000000 3.227876 4.833500 4.369448 2.439966 1.524479 2.410268 2.410980 0.000000 3.246161 3.716065 2.953817 2.847365 2.427034 2.418829 1.518463 1.421117 0.000000 3.802938 6.919644 5.953208 4.595774 1.552307 2.592665 3.353289 2.543040 3.384631 0.000000 4.466954 2.393315 2.444573 2.463102 3.757958 3.807761 2.671947 2.443864 1.417538 4.614494 0.000000 4.427295 4.957858 5.134272 1.372950 2.654375 3.784877 3.738493 1.407603 2.442060 3.380291 2.795514 0.000000 5.360455 2.763361 3.716738 1.361976 4.278017 4.759311 3.905923 2.762290 2.431745 5.058690 1.426617 2.338281 0.000000 5.186684 1.397584 1.257524 3.816589 4.949453 4.613649 3.179533 3.818679 2.527815 5.757293 1.489054 4.284110 2.546036 0.000000 7.431307 1.482382 2.724481 5.603111 7.381989 6.988933 5.511570 6.189682 4.956302 8.146834 3.756817 6.420271 4.244692 2.435678 0.000000 2.543840 6.891179 6.076917 4.285228 1.105819 2.194298 3.382616 2.198404 3.277206 2.176611 4.527304 2.966744 4.872523 5.776143 8.182115 0.000000 2.031847 6.778329 5.114738 5.762703 2.229469 1.100942 2.230739 3.348529 3.353693 2.681333 4.730357 4.710769 5.737296 5.407693 7.730506 2.770678 0.000000 3.399082 4.758348 2.982820 4.872621 3.036871 2.220485 1.107155 3.045946 2.164063 3.405913 3.107787 4.317335 4.362908 3.388572 5.582946 4.056932 2.453101 0.000000 2.595323 4.428065 2.582414 4.969716 3.416076 2.220961 1.102203 3.280813 2.206164 4.406166 2.991684 4.524792 4.331811 3.075550 5.178115 4.153043 2.791822 1.762222 0.000000 4.246633 6.498024 5.436372 4.697217 2.208121 2.832630 3.126490 2.797290 3.243602 1.105612 4.358208 3.694489 4.932493 5.330045 7.633952 3.105619 2.830101 2.840157 4.202652 0.000000 3.931151 7.876878 6.707384 5.654409 2.198164 2.877674 3.931623 3.500903 4.274200 1.104969 5.585051 4.390940 6.115669 6.650160 9.049477 2.502950 2.576816 3.934909 4.891765 1.791649 0.000000 4.648091 7.266299 6.614836 4.400404 2.204272 3.553245 4.227567 2.825275 3.916209 1.104724 4.968130 3.191424 5.109766 6.239705 8.575994 2.544387 3.758299 4.311968 5.299439 1.783856 1.788514 0.000000 4.909303 6.007863 6.221450 2.095051 2.966870 4.344041 4.602748 2.191914 3.449686 3.482940 3.891040 1.096347 3.310075 5.379097 7.480254 2.960113 5.180138 5.168979 5.434444 4.014683 4.391805 3.001768 0.000000 0.992155 5.920103 4.822600 4.820771 2.714990 2.026283 2.652066 2.987831 2.984323 4.196820 4.016697 4.009320 4.790987 4.781769 6.960397 2.672432 2.868735 3.705203 2.641366 4.655953 4.521904 4.901792 4.539051 0.000000 6.348700 2.403554 4.021899 2.090827 5.371310 5.799688 4.833172 3.855412 3.427596 6.113276 2.184568 3.314515 1.093454 2.766589 3.798563 5.950414 6.771825 5.224458 5.132927 5.926156 7.181744 6.118169 4.179384 5.727427 0.000000 7.710326 2.132002 2.706968 6.074591 7.558120 7.111978 5.572791 6.461408 5.179986 8.151361 4.103204 6.800306 4.731025 2.727527 1.102825 8.454312 7.733764 5.425072 5.288581 7.507966 9.020183 8.617614 7.869200 7.367066 4.381729 0.000000 7.213464 2.131601 2.708761 6.108975 7.538669 6.958341 5.514524 6.450566 5.157409 8.437382 4.107143 6.814208 4.767616 2.729330 1.102809 8.283275 7.684311 5.682685 4.973679 7.985777 9.271111 8.963291 7.885567 6.728156 4.443004 1.797583 0.000000 8.330453 2.056961 3.790346 5.937063 8.178683 7.910790 6.472315 6.886957 5.760214 8.941725 4.449712 6.922949 4.627307 3.314077 1.098704 8.937459 8.702089 6.578167 6.186754 8.453160 9.892787 9.276318 7.934306 7.789776 3.941561 1.816855 1.816571 0.000000 1.0221257 0.3959665 0.3181457 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6260 LenP2D= 21246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.29D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.208201931275 -706.292762316371 -0.084560385096 -706.338577079588 -0.045814763216 -705.941258227320 0.397318852268 -706.446335921125 -0.505077693806 -706.478443581216 -0.032107660091 -706.480662268151 -0.002218686934 -706.480721662392 -0.000059394241 -706.480729932683 -0.000008270291 -706.480734737099 -0.000004804416 -706.480946024815 -0.000211287716 -706.480946403303 -0.000000378488 -706.480946337509 0.000000065794 -706.480946436210 -0.000000098701 -706.480946440370 -0.000000004161 -706.480946440923 -0.000000000553 -706.480946441010 -0.000000000087 -706.480946441014 -0.000000000005 -706.480946441 18 7.042724818084e+02 -3.662011762456e+03 1.245265497012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.77088804e-01 -4.43198363e-02 1.27482055e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014089379 -0.021578704 -0.016655526 0.002685642 0.020839048 -0.012537667 -0.003814065 -0.024508623 0.012674441 -0.009649084 0.008060337 0.000413915 -0.005633108 -0.001265820 0.005456426 0.005292235 -0.007256205 0.007687818 0.006384678 0.006817536 0.001014914 0.006299579 -0.004411629 -0.001177167 0.003669645 -0.019849139 0.010491711 0.006703096 0.003264985 0.004195737 -0.004112906 0.006227680 -0.005057874 0.005347690 0.018447452 -0.002979578 -0.006763767 0.034591267 -0.004947500 0.000778804 0.000896476 0.000614959 -0.018959924 -0.008946677 0.001356559 0.006870979 -0.002682285 -0.003301278 0.004949483 -0.003186096 -0.000902663 -0.004940608 -0.005383241 0.004969750 -0.001206362 -0.008073989 0.002473556 -0.004248266 -0.001570657 0.004119483 0.005904550 -0.003270302 0.000848374 0.001946553 0.005763829 0.001708914 0.007146147 0.005594727 -0.001839653 -0.009480717 0.009577244 -0.011812510 -0.007049544 -0.001591550 -0.000352206 -0.002031850 -0.004552727 0.006184997 -0.000245051 -0.007604487 0.001107662 0.000066793 0.005651553 -0.003755594 0.034591267 0.008856374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -706.497254289454 -706.497270582482 -0.000016293029 -706.497264275467 0.000006307016 -706.497271624532 -0.000007349065 -706.497271906263 -0.000000281731 -706.497271915161 -0.000000008898 -706.497271916860 -0.000000001699 -706.497271916967 -0.000000000107 -706.497271916980 -0.000000000013 -706.497271916996 -0.000000000016 -706.497271917 10 7.031815540994e+02 -3.621244784708e+03 1.225671982782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 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 -18.816963 -18.769721 -18.762069 -14.009491 -10.041183 -9.959089 -9.958189 -9.948995 -9.948323 -9.944805 -9.943207 -9.930187 -9.923101 -9.911184 -9.901094 -1.017485 -0.938852 -0.931405 -0.876224 -0.791489 -0.741401 -0.690723 -0.682326 -0.661556 -0.608652 -0.596708 -0.551599 -0.547168 -0.514566 -0.476076 -0.471270 -0.449510 -0.435779 -0.431956 -0.420318 -0.415001 -0.400686 -0.385593 -0.379092 -0.373770 -0.367732 -0.356108 -0.353043 -0.345384 -0.329723 -0.320153 -0.314959 -0.310446 -0.280916 -0.267097 -0.259854 -0.244904 -0.241806 -0.222582 -0.208745 -0.100812 -0.065962 -0.015940 0.033988 0.042646 0.076114 0.084171 0.085431 0.096023 0.105649 0.111783 0.120204 0.125225 0.132064 0.140294 0.152299 0.157870 0.165610 0.165777 0.168758 0.170900 0.186046 0.191244 0.195494 0.213721 0.216349 0.223993 0.230686 0.236699 0.250108 0.258547 0.262337 0.269365 0.270653 0.287273 0.298056 0.311615 0.319989 0.321847 0.324954 0.340518 0.351720 0.361090 0.366808 0.380747 0.387169 0.398011 0.404433 0.410552 0.416312 0.424079 0.436772 0.450146 0.465711 0.483298 0.490947 0.501697 0.519735 0.534232 0.546378 0.579680 0.591058 0.597831 0.611987 0.639033 0.645144 0.667215 0.682257 0.704301 0.723493 0.736635 0.758877 0.812128 0.821022 0.827114 0.838007 0.868804 0.878920 0.898750 0.920899 0.942857 0.958453 0.971058 1.000221 1.011880 1.021094 1.037925 1.045013 1.054288 1.060677 1.085322 1.101480 1.108626 1.124183 1.175864 1.198673 1.211651 1.248563 1.281580 1.307478 1.356512 1.411007 1.476482 1.681708 1.713360 1.735055 22.298307 22.498294 22.510832 22.532663 22.579785 22.592350 22.623276 22.651045 22.664431 22.694182 22.766671 31.514923 41.502805 41.514816 41.548280 29.115952 29.116912 29.118224 22.046524 15.955558 15.960210 15.958451 15.954352 15.954077 15.953205 15.952338 15.952402 15.957217 15.955391 15.957014 2.484641 2.815674 2.489251 1.813303 1.621130 1.642442 1.533859 1.639920 1.659280 1.504964 1.660896 1.494383 1.610127 1.700718 1.524390 1.407306 1.366738 1.263482 1.411498 1.600886 1.291406 1.859758 1.451435 1.280443 1.267823 1.182875 1.350402 1.342855 1.380748 1.366929 1.524084 2.042157 1.338172 2.049893 2.292820 1.463243 1.347508 2.378275 2.268563 1.958676 1.815339 1.658193 1.987695 2.036229 1.548333 1.540529 1.558925 1.261245 1.239674 1.552642 1.147468 1.266025 1.643877 1.266272 1.569115 1.635265 1.440200 1.526048 1.142216 1.354976 1.342438 1.433258 1.575709 1.450801 1.378311 1.842281 1.527755 1.334062 1.409230 1.759122 1.571727 1.491558 1.400108 1.637132 1.622352 1.815168 1.500174 1.772582 1.611161 1.591531 2.275367 1.827149 2.069392 1.732514 1.923968 1.950124 2.119905 1.671927 1.877713 2.635280 2.623561 2.345090 2.103350 2.395361 1.754642 2.381214 1.768457 2.110751 1.948190 1.899826 2.158309 2.994241 2.480746 2.317745 2.362201 2.135766 2.396790 2.396773 2.674246 2.236019 2.287845 2.492478 2.696414 2.652147 2.640467 2.656517 2.615978 2.914558 2.907306 2.872846 2.990585 2.922763 2.947813 2.837647 2.671690 2.916099 2.521057 2.909027 2.797147 2.701153 2.665354 2.658548 2.741618 2.858051 2.841986 2.975737 2.868968 3.009713 3.095879 2.833330 2.866439 2.940708 3.758612 5.031528 4.958401 5.404351 57.412670 57.391677 57.411594 57.404509 57.405995 57.404757 57.400506 57.393590 57.387981 57.389139 57.395463 80.068721 105.848205 105.848520 105.840259 7.031815540994D+02 PT1422.700S 2017-06-30T20:08:02.000+02:00 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 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.415015 -0.244411 -0.233747 0.012085 -0.290095 -0.123634 -0.596053 0.328863 0.154246 -0.733876 0.150072 -0.532958 -0.459000 0.136729 -0.515861 0.271968 0.250215 0.264199 0.276552 0.228242 0.231966 0.227060 0.271931 0.336960 0.279714 0.242574 0.240910 0.240364 0.00000 -9.95909 -9.95819 -9.94900 -9.94832 -9.94480 -9.94321 -9.93019 -9.92310 -9.91118 -9.90109 -1.01748 -0.93885 -0.93140 -0.87622 -0.79149 -0.74140 -0.69072 -0.68233 -0.66156 -0.60865 -0.59671 -0.55160 -0.54717 -0.51457 -0.47608 -0.47127 -0.44951 -0.43578 -0.43196 -0.42032 -0.41500 -0.40069 -0.38559 -0.37909 -0.37377 -0.36773 -0.35611 -0.35304 -0.34538 -0.32972 -0.32015 -0.31496 -0.31045 -0.28092 -0.26710 -0.25985 -0.24490 -0.24181 -0.22258 -0.20875 -0.10081 -0.06596 -0.01594 0.03399 0.04265 0.07611 0.08417 0.08543 0.09602 0.10565 0.11178 0.12020 0.12523 0.13206 0.14029 0.15230 0.15787 0.16561 0.16578 0.16876 0.17090 0.18605 0.19124 0.19549 0.21372 0.21635 0.22399 0.23069 0.23670 0.25011 0.25855 0.26234 0.26936 0.27065 0.28727 0.29806 0.31162 0.31999 0.32185 0.32495 0.34052 0.35172 0.36109 0.36681 0.38075 0.38717 0.39801 0.40443 0.41055 0.41631 0.42408 0.43677 0.45015 0.46571 0.48330 0.49095 0.50170 0.51973 0.53423 0.54638 0.57968 0.59106 0.59783 0.61199 0.63903 0.64514 0.66721 0.68226 0.70430 0.72349 0.73664 0.75888 0.81213 0.82102 0.82711 0.83801 0.86880 0.87892 0.89875 0.92090 0.94286 0.95845 0.97106 1.00022 1.01188 1.02109 1.03793 1.04501 1.05429 1.06068 1.08532 1.10148 1.10863 1.12418 1.17586 1.19867 1.21165 1.24856 1.28158 1.30748 1.35651 1.41101 1.47648 1.68171 1.71336 1.73506 22.29831 22.49829 22.51083 22.53266 22.57979 22.59235 22.62328 22.65105 22.66443 22.69418 22.76667 31.51492 41.50281 41.51482 41.54828 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 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 -18.81696 -18.76972 -18.76207 -14.00949 -10.04118 -9.95909 -9.95819 -9.94900 -9.94832 -9.94480 -9.94321 -9.93019 -9.92310 -9.91118 -9.90109 -1.01748 -0.93885 -0.93140 -0.87622 -0.79149 -0.74140 -0.69072 -0.68233 -0.66156 -0.60865 -0.59671 -0.55160 -0.54717 -0.51457 -0.47608 -0.47127 -0.44951 -0.43578 -0.43196 -0.42032 -0.41500 -0.40069 -0.38559 -0.37909 -0.37377 -0.36773 -0.35611 -0.35304 -0.34538 -0.32972 -0.32015 -0.31496 -0.31045 -0.28092 -0.26710 -0.25985 -0.24490 -0.24181 -0.22258 -0.20875 -0.10081 -0.06596 -0.01594 0.03399 0.04265 0.07611 0.08417 0.08543 0.09602 0.10565 0.11178 0.12020 0.12523 0.13206 0.14029 0.15230 0.15787 0.16561 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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 H 1S 2S 17 H 1S 2S 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 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 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 N 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 H 1S|2S|17 H 1S|2S|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 1.13237 0.85943 0.94794 0.91386 1.24426 1.22415 0.96372 0.45669 0.45305 0.23556 1.13240 0.85928 0.95089 0.89586 0.96884 1.19048 1.25571 0.15592 0.40067 0.47121 1.13253 0.85915 0.97449 0.86666 1.31142 1.04519 1.01853 0.44953 0.21512 0.37704 1.15982 0.83028 0.89343 0.75133 0.92731 1.15443 0.82568 -0.11601 0.28168 0.28944 1.17432 0.81404 0.72168 0.63249 0.88419 0.85360 0.89057 0.07988 0.08159 0.14391 1.17451 0.81404 0.74227 0.58178 0.89987 0.89624 0.72651 0.11439 0.12887 0.04324 1.17425 0.81414 0.72470 0.65210 0.86855 0.88558 0.93406 0.09580 0.14408 0.29017 1.17439 0.81380 0.75369 0.43306 0.90611 0.92282 0.76479 -0.16504 -0.12855 0.22002 1.17444 0.81371 0.75821 0.43280 0.92875 0.91205 0.72568 -0.12509 -0.02001 0.19009 1.17426 0.81432 0.72496 0.70296 0.91403 0.92614 0.86194 0.21915 0.23893 0.14139 1.17430 0.81381 0.74697 0.50395 0.90094 0.91375 0.81176 -0.06947 -0.12418 0.23092 1.17441 0.81403 0.76241 0.55507 0.89961 0.93539 0.74979 0.20586 0.19156 0.21737 1.17443 0.81398 0.76505 0.56597 0.94218 0.89833 0.73573 0.14990 0.17833 0.20612 1.17460 0.81372 0.80038 0.28095 0.84793 0.86123 0.74043 0.06037 0.09027 0.17232 1.17437 0.81431 0.75202 0.67282 0.74459 0.90535 0.97817 0.10406 0.15469 0.20089 0.51159 0.22557 0.51952 0.23975 0.50579 0.24426 0.50429 0.21011 0.51016 0.26426 0.51045 0.26097 0.51033 0.26325 0.51666 0.21875 0.48913 0.17606 0.51264 0.20401 0.50957 0.24671 0.50960 0.24685 0.51276 0.25073 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 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.431040 -0.281265 -0.249653 0.002615 -0.276255 -0.121704 -0.583421 0.304923 0.209380 -0.718076 0.097251 -0.505494 -0.430017 0.157794 -0.501272 0.262837 0.240733 0.249954 0.285593 0.225575 0.228580 0.226423 0.264596 0.334812 0.283352 0.243715 0.243553 0.236513 0.00000 -3.14312628e-01 -4.35057381e-03 3.98275422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7989 -0.0111 1.0123 1.2896 -72.3667 -103.5941 -86.9445 6.4212 4.9030 -1.4791 15.2684 -15.9590 0.6906 6.4212 4.9030 -1.4791 -98.8912 -2.6670 4.8170 -1.7612 19.2391 18.8398 -6.5544 0.1858 16.6134 -17.8562 -2646.1985 -1278.1784 -310.3307 122.1414 29.2876 44.7706 -5.4121 -37.9556 3.2306 -728.5767 -590.7673 -260.1031 -43.0079 33.8772 22.3087 0 -706.4972719 4.4E-9 7.069E-5 11.3516625,-11.8651376,0.5134751,4.7740338,3.6452574,-1.0996552 C01 [X(C11H13N1O3)] -0.3143126 -0.0043506 0.3982754 @ 0.000068148 -0.000036699 0.000090516 -0.000182364 -0.000099330 -0.000013988 0.000013781 -0.000151334 0.000036215 0.000063950 -0.000017869 0.000018158 -0.000054627 0.000073127 0.000127280 0.000008078 -0.000046374 -0.000116190 0.000008519 0.000120772 -0.000014558 -0.000006014 -0.000135745 -0.000047628 0.000110097 -0.000147921 0.000039053 0.000019724 0.000000501 -0.000036438 -0.000053851 0.000162888 -0.000053182 -0.000085478 0.000153585 0.000070900 0.000002455 0.000057067 -0.000054723 -0.000024198 0.000081170 0.000009004 0.000185127 0.000252753 -0.000030512 0.000046892 -0.000025424 -0.000035262 0.000011771 -0.000002630 0.000018628 -0.000039050 -0.000049013 -0.000007263 -0.000015281 -0.000054513 0.000041133 -0.000013888 -0.000003636 0.000010722 0.000011721 -0.000013375 -0.000009836 0.000002636 0.000015442 -0.000009028 0.000018752 -0.000004256 -0.000040993 -0.000067559 0.000035700 -0.000059698 -0.000021863 -0.000038561 0.000027106 0.000000407 -0.000070979 0.000020861 -0.000013031 -0.000066434 0.000017195 0.000005145 0.000011087 0.000002529 194.12259999999992 AuxInfo=1/0/N:10,15,7,12,13,5,9,8,11,6,14,4,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,11.3,12.2,14.1/rA:28OOO1N2CCCC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s7s8;s5;s9;s4s8;s4s11;s2s3s11;s2;s5;s6;s7;s7;s10;s10;s10;s12;s1;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000126750 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:10,15,7,12,13,5,9,8,11,6,14,4,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,11.3,12.2,14.1/rA:28OOO1N2CCCC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s7s8;s5;s9;s4s8;s4s11;s2s3s11;s2;s5;s6;s7;s7;s10;s10;s10;s12;s1;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14733.inp" -scrdir="/scratch/" chk=000126750-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 000126750 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000253 0.000072 0.011475 0.003654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.890304e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.8939428155 176 412 176 55 55 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 28 28 28 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 0 194.12259999999992 AuxInfo=1/0/N:10,15,7,12,13,5,9,8,11,6,14,4,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,11.3,12.2,14.1/rA:28OOO1N2CCCC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s7s8;s5;s9;s4s8;s4s11;s2s3s11;s2;s5;s6;s7;s7;s10;s10;s10;s12;s1;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.438598 0.000000 5.058263 2.328535 0.000000 5.376823 4.122775 4.899304 0.000000 2.516271 6.126677 5.196250 3.895042 0.000000 1.474888 5.940602 4.502548 4.786578 1.566712 0.000000 2.507381 4.556475 2.968101 4.347934 2.489285 1.558213 0.000000 3.227877 4.833501 4.369448 2.439965 1.524480 2.410269 2.410981 0.000000 3.246161 3.716066 2.953817 2.847365 2.427035 2.418829 1.518463 1.421117 0.000000 3.802938 6.919644 5.953208 4.595774 1.552306 2.592665 3.353289 2.543041 3.384630 0.000000 4.466953 2.393316 2.444574 2.463102 3.757958 3.807761 2.671946 2.443863 1.417538 4.614493 0.000000 4.427296 4.957858 5.134273 1.372950 2.654375 3.784878 3.738494 1.407602 2.442061 3.380291 2.795514 0.000000 5.360455 2.763362 3.716739 1.361975 4.278017 4.759311 3.905923 2.762289 2.431745 5.058689 1.426617 2.338281 0.000000 5.186684 1.397585 1.257524 3.816588 4.949453 4.613649 3.179533 3.818679 2.527815 5.757292 1.489054 4.284110 2.546036 0.000000 7.431307 1.482382 2.724480 5.603110 7.381990 6.988933 5.511570 6.189682 4.956302 8.146834 3.756818 6.420271 4.244693 2.435678 0.000000 2.543841 6.891180 6.076917 4.285229 1.105819 2.194298 3.382616 2.198405 3.277207 2.176611 4.527304 2.966745 4.872523 5.776143 8.182115 0.000000 2.031848 6.778329 5.114738 5.762703 2.229468 1.100942 2.230739 3.348530 3.353693 2.681332 4.730356 4.710769 5.737296 5.407693 7.730507 2.770678 0.000000 3.399082 4.758349 2.982821 4.872622 3.036872 2.220485 1.107156 3.045947 2.164064 3.405913 3.107788 4.317336 4.362908 3.388573 5.582947 4.056932 2.453101 0.000000 2.595323 4.428065 2.582415 4.969715 3.416076 2.220961 1.102203 3.280813 2.206163 4.406165 2.991683 4.524792 4.331811 3.075550 5.178115 4.153043 2.791822 1.762223 0.000000 4.246634 6.498024 5.436373 4.697218 2.208120 2.832630 3.126491 2.797291 3.243602 1.105611 4.358208 3.694488 4.932493 5.330045 7.633953 3.105618 2.830101 2.840158 4.202653 0.000000 3.931151 7.876878 6.707384 5.654409 2.198163 2.877674 3.931623 3.500904 4.274199 1.104969 5.585050 4.390940 6.115668 6.650160 9.049477 2.502949 2.576816 3.934909 4.891765 1.791649 0.000000 4.648092 7.266300 6.614837 4.400404 2.204271 3.553246 4.227568 2.825275 3.916210 1.104725 4.968130 3.191424 5.109766 6.239706 8.575995 2.544387 3.758300 4.311969 5.299440 1.783856 1.788514 0.000000 4.909304 6.007863 6.221451 2.095051 2.966871 4.344041 4.602748 2.191913 3.449686 3.482941 3.891040 1.096347 3.310074 5.379097 7.480255 2.960114 5.180138 5.168979 5.434444 4.014683 4.391805 3.001768 0.000000 0.992155 5.920104 4.822601 4.820771 2.714991 2.026282 2.652067 2.987831 2.984323 4.196820 4.016697 4.009320 4.790987 4.781769 6.960397 2.672432 2.868735 3.705204 2.641366 4.655953 4.521904 4.901792 4.539051 0.000000 6.348700 2.403554 4.021899 2.090827 5.371310 5.799689 4.833172 3.855411 3.427597 6.113277 2.184568 3.314515 1.093455 2.766589 3.798563 5.950415 6.771825 5.224458 5.132927 5.926157 7.181744 6.118169 4.179384 5.727427 0.000000 7.710326 2.132002 2.706968 6.074590 7.558121 7.111978 5.572791 6.461408 5.179986 8.151361 4.103205 6.800306 4.731026 2.727527 1.102825 8.454313 7.733764 5.425073 5.288582 7.507967 9.020183 8.617614 7.869201 7.367067 4.381729 0.000000 7.213463 2.131600 2.708760 6.108974 7.538669 6.958340 5.514523 6.450565 5.157409 8.437381 4.107143 6.814208 4.767616 2.729329 1.102808 8.283275 7.684311 5.682685 4.973679 7.985777 9.271110 8.963291 7.885566 6.728155 4.443003 1.797583 0.000000 8.330452 2.056961 3.790345 5.937063 8.178683 7.910789 6.472314 6.886956 5.760213 8.941724 4.449712 6.922949 4.627307 3.314076 1.098703 8.937459 8.702089 6.578167 6.186753 8.453160 9.892786 9.276318 7.934305 7.789776 3.941560 1.816855 1.816571 0.000000 C11H13NO3 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 0 194.12259999999992 AuxInfo=1/0/N:10,15,7,12,13,5,9,8,11,6,14,4,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,11.3,12.2,14.1/rA:28OOO1N2CCCC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s7s8;s5;s9;s4s8;s4s11;s2s3s11;s2;s5;s6;s7;s7;s10;s10;s10;s12;s1;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0221256 0.3959665 0.3181457 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= 6786 NPrTT= 34807 LenC2= 6260 LenP2D= 21246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.29D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.238094300028 -706.171916530423 0.066177769605 -706.375434599138 -0.203518068715 -706.347756374162 0.027678224977 -706.470924279677 -0.123167905515 -706.496333285703 -0.025409006026 -706.496697950198 -0.000364664495 -706.497103453335 -0.000405503137 -706.497121349793 -0.000017896458 -706.497123009606 -0.000001659813 -706.497273380442 -0.000150370837 -706.497273663992 -0.000000283550 -706.497273613668 0.000000050324 -706.497273688324 -0.000000074656 -706.497273691604 -0.000000003280 -706.497273691834 -0.000000000230 -706.497273691903 -0.000000000069 -706.497273691895 0.000000000008 -706.497273692 18 7.031815377210e+02 -3.621244710602e+03 1.225671956373e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094545. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 2.82D+02 9.79D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 1.55D+02 3.20D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 1.04D+00 7.56D-02. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 7.80D-04 2.48D-03. 59 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 7.81D-08 2.50D-05. 7 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 2.85D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 8.93D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 404 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.417 2.851 136.634 3.471 -8.374 85.304 287.397 2.537 292.060 1.768 -31.640 140.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1436.400S 2017-06-30T20:14:20.000+02:00 -18.81696 -18.76972 -18.76207 -14.00949 -10.04118 -9.95909 -9.95819 -9.94899 -9.94832 -9.94481 -9.94321 -9.93019 -9.92310 -9.91118 -9.90109 -1.01748 -0.93885 -0.93140 -0.87622 -0.79149 -0.74140 -0.69072 -0.68233 -0.66156 -0.60865 -0.59671 -0.55160 -0.54717 -0.51457 -0.47608 -0.47127 -0.44951 -0.43578 -0.43196 -0.42032 -0.41500 -0.40069 -0.38559 -0.37909 -0.37377 -0.36773 -0.35611 -0.35304 -0.34538 -0.32972 -0.32015 -0.31496 -0.31045 -0.28092 -0.26710 -0.25985 -0.24490 -0.24181 -0.22258 -0.20875 -0.10081 -0.06596 -0.01594 0.03399 0.04265 0.07611 0.08417 0.08543 0.09602 0.10565 0.11178 0.12020 0.12523 0.13206 0.14029 0.15230 0.15787 0.16561 0.16578 0.16876 0.17090 0.18605 0.19124 0.19549 0.21372 0.21635 0.22399 0.23069 0.23670 0.25011 0.25855 0.26234 0.26936 0.27066 0.28727 0.29806 0.31161 0.31999 0.32185 0.32495 0.34052 0.35172 0.36109 0.36681 0.38075 0.38717 0.39800 0.40443 0.41055 0.41631 0.42408 0.43677 0.45015 0.46571 0.48330 0.49095 0.50170 0.51974 0.53423 0.54638 0.57968 0.59106 0.59783 0.61199 0.63903 0.64514 0.66721 0.68226 0.70430 0.72349 0.73664 0.75889 0.81213 0.82102 0.82711 0.83801 0.86880 0.87892 0.89875 0.92090 0.94286 0.95845 0.97106 1.00022 1.01188 1.02109 1.03793 1.04501 1.05429 1.06068 1.08532 1.10148 1.10863 1.12418 1.17587 1.19867 1.21165 1.24857 1.28158 1.30748 1.35651 1.41101 1.47648 1.68171 1.71336 1.73505 22.29831 22.49829 22.51083 22.53266 22.57979 22.59235 22.62328 22.65104 22.66443 22.69418 22.76667 31.51492 41.50281 41.51482 41.54828 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 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.431033 -0.281264 -0.249648 0.002620 -0.276248 -0.121732 -0.583408 0.304988 0.209324 -0.718096 0.097277 -0.505522 -0.430035 0.157787 -0.501262 0.262837 0.240731 0.249958 0.285597 0.225579 0.228581 0.226426 0.264600 0.334813 0.283353 0.243713 0.243552 0.236510 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 O O O N C C C C C C C C C C C -0.096220 -0.281264 -0.249648 0.002620 -0.013411 0.118999 -0.047853 0.304988 0.209324 -0.037510 0.097277 -0.240922 -0.146682 0.157787 0.222513 0.00000 -3.10398958e-01 -2.07447113e-03 4.01328172e-01 1.75416631e+02 2.85133745e+00 1.36633542e+02 3.47107953e+00 -8.37445510e+00 8.53043112e+01 -12.2040 -5.2331 0.0005 0.0006 0.0008 11.5723 39.7089 57.8459 77.0359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6152 57.8042 77.0055 105.8253 122.4124 128.7177 162.5591 210.4164 215.1491 229.7373 259.5096 297.3660 313.1523 325.0281 359.6963 402.7898 445.4014 460.8129 488.7364 556.3394 580.1310 621.1721 707.1939 716.4628 742.4191 752.7824 804.0882 837.2178 845.3920 884.0092 912.9715 951.0387 954.9116 968.8382 1001.5087 1026.1725 1072.4618 1084.7939 1109.1871 1111.9915 1114.1262 1142.1323 1149.7064 1180.2874 1199.6006 1245.6509 1256.1894 1272.9857 1278.0981 1295.8860 1310.9014 1328.4451 1377.8649 1389.1344 1405.4115 1424.3683 1427.3331 1448.0150 1453.3301 1462.8697 1474.7740 1477.5923 1561.1941 1575.9812 1614.9375 2979.5745 3003.8048 3006.2241 3020.1928 3078.3922 3080.6365 3082.2051 3089.8987 3108.4831 3126.2948 3151.7259 3168.0208 3541.6689 6.0227 3.7172 3.8289 1.2748 4.1313 2.7600 3.4649 2.7934 2.1148 1.4251 3.4666 3.8007 1.1202 4.4120 5.3082 5.7837 2.5943 4.6911 4.3753 6.0809 5.4907 4.9954 4.5721 5.2436 4.3249 3.0404 3.9208 3.3479 5.1556 2.0700 1.5686 3.2114 1.5280 2.4048 2.7945 2.4395 2.2698 1.7533 2.6810 2.8087 1.2656 1.4106 1.5077 1.8528 2.4603 1.3857 2.0799 2.2482 2.0983 1.3940 1.9754 2.7145 1.1709 1.2128 2.2362 1.2547 1.2701 1.9656 1.0498 1.0521 1.0505 1.0633 6.8168 8.3721 9.9287 1.0349 1.0681 1.0296 1.0852 1.0993 1.0985 1.0948 1.0901 1.1046 1.0920 1.1048 1.0923 1.0660 0.0056 0.0073 0.0134 0.0084 0.0365 0.0269 0.0539 0.0729 0.0577 0.0443 0.1376 0.1980 0.0647 0.2746 0.4046 0.5529 0.3032 0.5869 0.6158 1.1089 1.0888 1.1357 1.3472 1.5859 1.4045 1.0151 1.4936 1.3826 2.1709 0.9531 0.7703 1.7114 0.8209 1.3299 1.6514 1.5135 1.5381 1.2156 1.9434 2.0462 0.9256 1.0841 1.1742 1.5208 2.0860 1.2668 1.9337 2.1465 2.0195 1.3792 2.0001 2.8225 1.3098 1.3789 2.6023 1.4997 1.5245 2.4282 1.3064 1.3266 1.3462 1.3678 9.7891 12.2514 15.2565 5.4135 5.6779 5.4823 5.8322 6.1380 6.1425 6.1276 6.1321 6.2887 6.2884 6.4660 6.4591 7.8784 1.1256 1.3981 2.4289 1.5513 1.0835 1.2045 4.0441 0.4951 2.2682 1.5066 6.7710 1.0667 101.2762 13.7529 6.9922 4.4545 0.2890 10.7664 13.9275 0.6045 2.2773 2.2478 0.7556 1.2860 9.6809 18.2330 15.0661 15.6027 14.1032 6.0461 11.6439 22.4990 3.4889 3.2802 63.8192 50.6110 2.6970 14.2685 194.6903 16.1647 0.1327 28.3683 62.5435 14.6341 69.9766 10.2287 64.4418 101.4046 19.4427 0.7306 2.9230 0.5309 17.8902 22.7976 15.6684 23.6847 17.1027 34.6998 14.9831 11.7472 15.1758 13.4224 14.2716 22.2613 187.9226 28.9719 6.5417 35.8456 8.1042 33.4868 10.2966 9.4415 44.6874 25.1659 17.6849 15.0449 1.8061 7.4834 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.14 0.04 -0.09 0.02 -0.07 -0.25 0.01 0.08 0.37 0.01 0.01 0.06 0.01 -0.01 -0.04 -0.02 0.00 -0.06 0.01 0.01 0.05 0.01 0.01 0.02 0.01 0.01 0.06 0.08 -0.05 -0.07 0.01 0.02 0.07 0.01 0.01 0.03 0.01 0.01 0.07 0.01 0.01 0.09 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