Gaussian 09 GINC-KIMIK2079 CBGUSER 000270289 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.1613999999999 0 1 AuxInfo=1/0/N:12,9,19,17,18,15,16,7,14,6,8,10,11,13,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s1s5s8;s2s4s8;s9;s3s4s5;s4;s14;s14;s15;s16;s17s18;s6;s7;s7;s9;s9;s5;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27659.inp" -scrdir="/scratch/" chk=000270289.chk nprocshared=4 mem=3GB #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 000270289 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 12 14 14 15 15 16 16 17 17 18 18 19 6 10 11 13 11 13 14 10 13 25 7 9 20 8 21 22 10 11 12 23 24 26 27 28 15 16 17 29 18 30 19 31 19 32 33 1.5249 1.3593 1.2072 1.2113 1.4857 1.4147 1.4629 1.3786 1.4536 1.0243 1.5527 1.5208 1.1072 1.4975 1.1066 1.1068 1.3773 1.4302 1.5245 1.1115 1.1102 1.0988 1.096 1.0968 1.4037 1.4039 1.397 1.0902 1.3967 1.0896 1.3986 1.0895 1.3988 1.0895 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 11 11 13 10 10 13 1 1 1 7 7 9 6 6 6 8 8 21 7 7 10 6 6 6 12 12 23 1 1 5 2 2 4 9 9 9 26 26 27 3 3 4 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 13 14 14 13 25 25 7 9 20 9 20 20 8 21 22 21 22 22 10 11 11 12 23 24 23 24 24 5 8 8 4 8 8 26 27 28 27 28 28 4 5 5 15 16 16 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 106.0527 125.0869 118.4092 116.5028 119.1159 122.3648 118.5192 106.1262 105.7104 101.6184 114.7846 113.3197 113.7282 103.1854 111.7047 112.738 111.6875 111.3878 106.2776 108.8666 128.2619 122.8714 112.0053 109.5813 109.5019 109.7982 110.0952 105.6613 120.4947 115.763 123.742 117.7151 129.6608 112.6231 111.1936 112.1228 111.1779 107.5037 107.2644 107.3397 126.7709 116.6719 116.5567 119.0866 119.776 121.1358 118.957 120.5865 120.4366 118.9849 120.7167 120.2873 120.4678 119.5175 120.0146 120.4431 119.5445 120.0123 120.01 119.9979 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 10 10 10 6 6 13 13 14 14 11 11 14 14 11 11 13 13 13 13 25 25 10 10 25 25 1 1 1 9 9 9 20 20 20 1 1 1 7 7 7 20 20 20 6 6 21 21 22 22 7 7 11 11 7 7 10 10 6 6 6 23 23 23 24 24 24 4 4 16 16 4 4 15 15 14 14 29 29 14 14 30 30 15 15 31 31 16 16 32 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 10 10 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 9 20 5 8 2 8 2 8 3 5 3 5 15 16 15 16 1 8 1 8 3 4 3 4 8 21 22 8 21 22 8 21 22 12 23 24 12 23 24 12 23 24 10 11 10 11 10 11 1 5 1 5 2 4 2 4 26 27 28 26 27 28 26 27 28 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 -0.7329 121.5868 -119.4275 -179.3496 0.8137 179.6163 -0.0571 -0.7855 179.5411 179.2472 -0.4824 -0.3579 179.9125 49.9496 -129.6039 -130.4178 50.0287 179.8408 -0.3361 -0.2362 179.587 -179.0868 0.6708 0.9871 -179.2552 0.426 -119.6909 120.7108 -115.9313 123.9519 4.3535 111.0925 -9.0244 -128.6228 70.3447 -51.7625 -167.2261 -173.06 64.8329 -50.6307 -40.2752 -162.3823 82.1541 0.0191 179.8961 120.1477 -59.9752 -121.1858 58.6913 -0.545 179.6242 179.57 -0.2608 0.9539 -179.4216 -179.1846 0.4399 -56.3685 64.0192 -175.8137 65.6146 -173.9976 -53.8305 -178.4594 -58.0716 62.0955 -179.3456 -0.9634 0.2016 178.5839 179.6619 -1.544 0.1178 178.9118 -0.3645 179.5757 -178.7492 1.1909 -0.2783 179.7031 -179.0777 0.9037 0.2086 -179.8255 -179.7313 0.2347 0.1186 -179.8474 -179.8627 0.1714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8835 LenP2D= 28827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.39D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00377 0.00454 0.00844 0.01004 0.01092 0.01298 0.01515 0.01542 0.01645 0.01922 0.02070 0.02081 0.02085 0.02097 0.02107 0.02113 0.02118 0.02121 0.02192 0.03470 0.03807 0.03893 0.04362 0.04474 0.04720 0.04861 0.05579 0.05591 0.05900 0.08009 0.08273 0.08600 0.09085 0.12338 0.14845 0.15710 0.15918 0.15999 0.16000 0.16000 0.16006 0.16012 0.16020 0.16105 0.20376 0.20675 0.21956 0.22008 0.22860 0.23607 0.23979 0.24630 0.25046 0.25076 0.25394 0.25702 0.27009 0.27454 0.28955 0.30064 0.30947 0.31970 0.32452 0.32628 0.32884 0.32941 0.32977 0.33817 0.34049 0.34207 0.34484 0.34848 0.34871 0.34910 0.35004 0.35262 0.36503 0.37034 0.40004 0.41506 0.41810 0.43238 0.44382 0.45385 0.45776 0.45925 0.46537 0.47505 0.48979 0.52890 0.82078 1.08244 RFO step: Lambda=-3.18210952D-07. 1 2 3 0.00204448 0.00000250 0.00000000 0.00000626 0.00000613 0.00000613 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.93051 2.60079 2.38792 2.37805 2.79379 2.67903 2.75584 2.59389 2.68873 1.93071 2.96179 2.89141 2.08718 2.86180 2.08655 2.09020 2.59633 2.71944 2.91434 2.09242 2.09599 2.08545 2.09030 2.08668 2.66852 2.66879 2.66763 2.06644 2.66729 2.06744 2.67173 2.06994 2.67192 2.06996 2.07044 1.84178 2.18929 2.05096 2.04292 2.12386 2.13389 2.02538 1.84783 1.88297 1.80424 2.01025 1.96151 1.94064 1.79930 1.94556 1.93750 1.95781 1.95152 1.87337 1.90554 2.26301 2.11436 1.98394 1.89563 1.86830 1.92973 1.92122 1.85994 2.10024 2.02906 2.15387 2.10461 2.19897 1.97960 1.93314 1.94015 1.93455 1.88364 1.88836 1.88196 2.18421 2.09358 2.00539 2.08545 2.09297 2.10472 2.08632 2.09231 2.10442 2.08687 2.09353 2.10266 2.09945 2.08635 2.09738 2.09894 2.08692 2.09732 2.09004 2.09661 2.09653 0.03826 2.19928 -2.02704 3.13225 -0.01439 -3.13369 0.00553 0.00203 3.14124 -3.14120 -0.00292 0.00625 -3.13866 1.01724 -2.11426 -2.12973 1.02195 3.13841 0.00225 -0.01497 3.13205 3.13732 -0.00115 0.00682 -3.13164 -0.04614 -2.14965 2.04595 -2.12502 2.05465 -0.03293 1.91146 -0.19206 -2.27964 1.07515 -1.08082 -3.08280 3.13443 0.97846 -1.02352 -0.89175 -3.04772 1.23348 0.03945 -3.12780 2.13456 -1.03269 -2.04296 1.07297 -0.01707 3.11930 -3.13558 0.00079 0.02150 -3.11756 3.13478 -0.00429 -1.04182 1.05222 -3.13810 1.09546 -3.09368 -1.00082 -3.13738 -1.04333 1.04953 -3.13115 -0.00742 0.00029 3.12401 3.13789 -0.02036 0.00650 3.13144 -0.00545 3.13602 -3.12905 0.01242 -0.00816 3.13418 -3.13301 0.00933 0.00380 -3.13840 -3.13768 0.00331 0.00306 -3.13793 -3.13928 0.00292 0.00002 -0.00007 -0.00029 0.00011 0.00016 -0.00021 0.00001 0.00002 0.00014 -0.00003 -0.00006 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00007 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00009 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00007 -0.00026 0.00014 0.00081 -0.00060 -0.00021 -0.00002 0.00040 -0.00005 -0.00029 -0.00004 0.00001 0.00007 0.00001 0.00002 0.00011 -0.00029 0.00003 -0.00003 0.00001 -0.00003 -0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00015 0.00003 -0.00014 0.00010 -0.00015 0.00015 0.00000 -0.00019 -0.00004 0.00001 0.00009 -0.00002 0.00012 0.00007 -0.00009 0.00006 0.00007 -0.00003 -0.00007 -0.00002 -0.00008 0.00008 -0.00013 0.00007 0.00010 0.00006 -0.00009 0.00000 0.00013 -0.00022 0.00008 -0.00031 0.00045 -0.00014 -0.00003 0.00001 0.00009 0.00006 -0.00008 -0.00005 0.00021 -0.00030 0.00009 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00003 0.00001 -0.00006 0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00117 0.00114 0.00126 -0.00063 -0.00061 0.00037 0.00021 0.00047 0.00031 -0.00009 -0.00032 -0.00019 -0.00042 -0.00038 -0.00026 -0.00029 -0.00017 -0.00032 -0.00034 0.00003 0.00001 0.00015 0.00037 -0.00017 0.00005 -0.00126 -0.00133 -0.00123 -0.00113 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-0.00024 -0.00015 -0.00046 0.00040 0.00009 0.00025 0.00034 -0.00025 -0.00016 -0.00082 -0.00057 -0.00029 -0.00005 0.00028 0.00056 -0.00022 0.00007 -0.00345 -0.00374 -0.00362 -0.00346 -0.00375 -0.00363 -0.00384 -0.00413 -0.00401 -0.00038 -0.00045 -0.00045 -0.00049 -0.00056 -0.00055 -0.00029 -0.00037 -0.00036 0.00256 0.00124 0.00270 0.00139 0.00254 0.00123 -0.00055 -0.00078 0.00064 0.00041 0.00107 0.00120 -0.00039 -0.00025 0.00042 0.00047 0.00045 0.00052 0.00057 0.00055 0.00039 0.00044 0.00042 -0.00002 0.00007 -0.00011 -0.00002 0.00000 -0.00012 0.00009 -0.00003 0.00012 0.00005 0.00004 -0.00004 -0.00008 -0.00005 0.00004 0.00007 -0.00012 -0.00006 -0.00004 0.00001 0.00009 0.00004 0.00007 0.00001 2.93065 2.60066 2.38755 2.37818 2.79463 2.67838 2.75584 2.59383 2.68919 1.93067 2.96148 2.89124 2.08723 2.86182 2.08654 2.09025 2.59648 2.71921 2.91441 2.09237 2.09604 2.08541 2.09025 2.08667 2.66853 2.66882 2.66762 2.06643 2.66729 2.06741 2.67171 2.06992 2.67188 2.06993 2.07043 1.84189 2.18929 2.05085 2.04303 2.12368 2.13402 2.02543 1.84763 1.88299 1.80407 2.01047 1.96137 1.94087 1.79944 1.94552 1.93755 1.95800 1.95128 1.87327 1.90542 2.26295 2.11451 1.98403 1.89567 1.86835 1.92972 1.92109 1.85991 2.10033 2.02894 2.15391 2.10435 2.19941 1.97942 1.93313 1.94023 1.93463 1.88365 1.88830 1.88186 2.18453 2.09310 2.00555 2.08550 2.09295 2.10470 2.08633 2.09225 2.10446 2.08688 2.09345 2.10273 2.09943 2.08643 2.09733 2.09891 2.08699 2.09729 2.09009 2.09658 2.09652 0.04151 2.20267 -2.02347 3.13070 -0.01617 -3.13325 0.00584 0.00191 3.14100 -3.14135 -0.00338 0.00665 -3.13857 1.01749 -2.11392 -2.12998 1.02179 3.13759 0.00167 -0.01526 3.13200 3.13759 -0.00058 0.00660 -3.13157 -0.04959 -2.15339 2.04233 -2.12847 2.05090 -0.03656 1.90762 -0.19619 -2.28365 1.07477 -1.08127 -3.08325 3.13394 0.97790 -1.02408 -0.89204 -3.04809 1.23312 0.04201 -3.12656 2.13726 -1.03131 -2.04042 1.07419 -0.01762 3.11852 -3.13494 0.00119 0.02257 -3.11636 3.13439 -0.00454 -1.04140 1.05270 -3.13765 1.09598 -3.09311 -1.00027 -3.13699 -1.04289 1.04995 -3.13117 -0.00736 0.00018 3.12399 3.13789 -0.02048 0.00658 3.13141 -0.00533 3.13607 -3.12901 0.01239 -0.00824 3.13413 -3.13297 0.00939 0.00368 -3.13847 -3.13772 0.00332 0.00315 -3.13789 -3.13922 0.00293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000036 0.009641 0.002044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.009002e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 12 14 14 15 15 16 16 17 17 18 18 19 6 10 11 13 11 13 14 10 13 25 7 9 20 8 21 22 10 11 12 23 24 26 27 28 15 16 17 29 18 30 19 31 19 32 33 1.5508 1.3763 1.2636 1.2584 1.4784 1.4177 1.4583 1.3726 1.4228 1.0217 1.5673 1.5301 1.1045 1.5144 1.1042 1.1061 1.3739 1.4391 1.5422 1.1073 1.1092 1.1036 1.1061 1.1042 1.4121 1.4123 1.4116 1.0935 1.4115 1.094 1.4138 1.0954 1.4139 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 11 11 13 10 10 13 1 1 1 7 7 9 6 6 6 8 8 21 7 7 10 6 6 6 12 12 23 1 1 5 2 2 4 9 9 9 26 26 27 3 3 4 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 13 14 14 13 25 25 7 9 20 9 20 20 8 21 22 21 22 22 10 11 11 12 23 24 23 24 24 5 8 8 4 8 8 26 27 28 27 28 28 4 5 5 15 16 16 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 105.5264 125.4368 117.5115 117.0509 121.688 122.2631 116.0457 105.8728 107.8863 103.3755 115.1789 112.3863 111.1906 103.0925 111.4721 111.0108 112.1743 111.8136 107.3363 109.1796 129.6607 121.1437 113.6716 108.6119 107.0459 110.5654 110.0776 106.5669 120.3351 116.2565 123.4077 120.5854 125.9918 113.4226 110.7608 111.1627 110.8418 107.9249 108.1949 107.8284 125.1463 119.953 114.9004 119.4874 119.9186 120.5915 119.5372 119.8804 120.5744 119.5686 119.9507 120.4738 120.2898 119.5393 120.1709 120.2605 119.572 120.1675 119.7506 120.127 120.1224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 10 10 10 6 6 13 13 14 14 11 11 14 14 11 11 13 13 13 13 25 25 10 10 25 25 1 1 1 9 9 9 20 20 20 1 1 1 7 7 7 20 20 20 6 6 21 21 22 22 7 7 11 11 7 7 10 10 6 6 6 23 23 23 24 24 24 4 4 16 16 4 4 15 15 14 14 29 29 14 14 30 30 15 15 31 31 16 16 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 10 10 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 9 20 5 8 2 8 2 8 3 5 3 5 15 16 15 16 1 8 1 8 3 4 3 4 8 21 22 8 21 22 8 21 22 12 23 24 12 23 24 12 23 24 10 11 10 11 10 11 1 5 1 5 2 4 2 4 26 27 28 26 27 28 26 27 28 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 2.1923 126.0093 -116.1408 179.465 -0.8245 -179.547 0.3168 0.1162 179.98 -179.9773 -0.1672 0.3581 -179.8319 58.2837 -121.1384 -122.0244 58.5536 179.8176 0.1286 -0.8579 179.4531 179.7551 -0.0656 0.3909 -179.4299 -2.6434 -123.166 117.2245 -121.7544 117.723 -1.8865 109.5184 -11.0042 -130.6137 61.6015 -61.9265 -176.6317 179.5895 56.0615 -58.6436 -51.0935 -174.6215 70.6733 2.2602 -179.21 122.3013 -59.1689 -117.0533 61.4765 -0.9781 178.7226 -179.6557 0.045 1.232 -178.6231 179.6095 -0.2456 -59.6919 60.288 -179.7997 62.7653 -177.2548 -57.3426 -179.7585 -59.7786 60.1336 -179.4016 -0.4252 0.0165 178.9928 179.7878 -1.1664 0.3723 179.4181 -0.3124 179.6809 -179.2815 0.7118 -0.4675 179.5752 -179.5083 0.5344 0.2175 -179.8173 -179.7758 0.1894 0.1752 -179.79 -179.8677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:12,9,19,17,18,15,16,7,14,6,8,10,11,13,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s1s5s8;s2s4s8;s9;s3s4s5;s4;s14;s14;s15;s16;s17s18;s6;s7;s7;s9;s9;s5;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705694 0.000000 4.647304 4.657296 0.000000 4.116004 2.309290 2.349560 0.000000 2.377030 4.122776 2.271819 2.439940 0.000000 1.524936 4.553016 5.820328 4.729020 3.632294 0.000000 2.459983 3.137765 5.527260 3.881612 3.670619 1.552672 0.000000 2.317838 2.388903 4.061772 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13237 0.85928 0.95149 0.90020 1.01292 1.12027 1.29072 0.20598 0.32733 0.45566 1.13241 0.85924 0.97074 0.83519 1.26865 1.11233 1.04145 0.36536 0.24185 0.35919 1.13242 0.85925 0.97043 0.83511 1.23389 1.12153 1.06489 0.34150 0.26635 0.37549 1.15926 0.83090 0.82050 0.78576 0.96373 0.95752 1.14387 0.18776 0.08494 0.45731 1.15913 0.83113 0.82433 0.74085 0.96027 0.99196 1.17356 0.10752 0.17005 0.45703 1.17456 0.81389 0.75408 0.57628 0.89128 0.67124 0.95118 0.02035 0.00562 0.15611 1.17421 0.81417 0.72263 0.67537 0.84044 0.90960 0.94697 0.06378 0.14304 0.23386 1.17411 0.81411 0.73516 0.38672 0.89903 0.87361 0.91303 -0.01231 -0.05898 0.28932 1.17427 0.81424 0.72925 0.60237 0.88073 0.91671 0.87660 0.08288 0.18462 0.13661 1.17439 0.81395 0.78261 0.20051 0.79142 0.93007 0.82049 0.00091 0.06527 0.16185 1.17446 0.81384 0.78820 0.21205 0.90956 0.83746 0.77884 0.10059 0.10464 0.15296 1.17420 0.81435 0.72532 0.67939 0.88755 0.91524 0.92341 0.15886 0.20033 0.22510 1.17442 0.81432 0.79008 0.14582 0.83581 0.87929 0.80125 0.10393 0.14387 0.15012 1.17436 0.81406 0.76315 0.31205 0.78228 0.91837 0.87770 -0.13923 -0.02732 0.02218 1.17436 0.81403 0.75709 0.52411 0.92862 0.86423 0.83355 0.05899 0.16594 0.22321 1.17436 0.81403 0.75634 0.52110 0.92691 0.87508 0.82698 0.06344 0.18616 0.19196 1.17438 0.81412 0.75544 0.51617 0.91755 0.86839 0.83859 0.01281 0.17499 0.15431 1.17438 0.81413 0.75548 0.51500 0.91892 0.86334 0.84216 0.02599 0.13252 0.18406 1.17439 0.81414 0.75607 0.52337 0.93911 0.85150 0.82972 0.14953 0.08443 0.12238 0.51625 0.23776 0.51060 0.24242 0.51008 0.24125 0.50816 0.26289 0.51003 0.27214 0.47936 0.16628 0.51129 0.24840 0.51433 0.27108 0.51367 0.26049 0.51458 0.22280 0.51509 0.22876 0.51871 0.25107 0.51872 0.25133 0.51937 0.24924 -4.6016 0.1357 0.0520 4.6039 -88.5000 -116.6717 -107.9620 -0.0184 -1.6131 6.4985 15.8779 -12.2938 -3.5841 -0.0184 -1.6131 6.4985 31.9307 -18.9744 -15.7847 -14.0263 33.1473 -20.9695 6.4866 -4.0528 -0.1865 18.7667 -6341.6807 -1093.9289 -344.4255 -36.4330 0.5343 44.3933 21.0163 41.5441 14.1574 -1318.3953 -1203.7490 -214.8630 84.2745 6.7088 -16.1755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:12,9,19,17,18,15,16,7,14,6,8,10,11,13,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s1s5s8;s2s4s8;s9;s3s4s5;s4;s14;s14;s15;s16;s17s18;s6;s7;s7;s9;s9;s5;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744272 0.000000 4.707509 4.759891 0.000000 4.119385 2.384030 2.376428 0.000000 2.384631 4.137529 2.322913 2.394323 0.000000 1.550759 4.583905 5.908188 4.757661 3.653711 0.000000 2.488137 3.151567 5.616195 3.914275 3.679407 1.567311 0.000000 2.335556 2.409353 4.134400 2.438860 2.418359 2.413541 1.514397 0.000000 2.490672 5.598441 6.897964 5.849694 4.651751 1.530067 2.614973 3.578160 0.000000 1.376278 3.632842 3.575592 2.743284 1.372626 2.332727 2.355456 1.373919 3.443378 0.000000 3.676616 1.263634 3.739570 1.478410 2.875224 3.835650 2.673231 1.439066 4.933550 2.450242 0.000000 3.013912 6.988207 7.566487 6.920141 5.285230 2.571823 3.992955 4.783116 1.542201 4.279271 6.192223 0.000000 3.698367 3.700514 1.258408 1.417681 1.422813 4.756308 4.366079 2.877199 5.798509 2.441370 2.574094 6.599811 0.000000 5.577707 2.802569 2.818278 1.458329 3.726513 6.158493 5.165362 3.775338 7.228750 4.201596 2.510828 8.351461 2.452960 0.000000 6.393832 2.969906 3.889492 2.479548 4.729214 6.801580 5.673397 4.433778 8.002040 5.051740 3.095225 9.179019 3.546930 1.412122 0.000000 6.398494 3.864967 3.008699 2.485091 4.392593 7.089211 6.167978 4.776553 7.985186 5.053289 3.602114 9.067289 3.059689 1.412261 2.453245 0.000000 7.783693 4.108909 4.839583 3.771405 6.025188 8.188111 7.010417 5.803976 9.351645 6.429646 4.421923 10.554367 4.743986 2.439735 1.411649 2.826794 0.000000 7.787520 4.797612 4.163097 3.775171 5.764113 8.429093 7.417403 6.070525 9.339135 6.430870 4.791384 10.458708 4.390797 2.440091 2.827457 1.411471 2.445811 0.000000 8.398553 4.901228 4.955396 4.279220 6.463950 8.916964 7.786242 6.506692 9.956621 7.022498 5.126951 11.138022 5.088586 2.820919 2.450491 2.450067 1.413818 1.413922 0.000000 2.101714 5.177787 6.459537 5.382809 4.218377 1.104489 2.234931 3.107865 2.186946 2.982912 4.476431 2.779074 5.345524 6.768075 7.260622 7.812858 8.660242 9.127589 9.506281 0.000000 3.270583 3.230449 6.210656 4.368110 4.397192 2.223183 1.104152 2.185122 3.342772 3.134292 3.038410 4.637407 4.967391 5.493755 5.733890 6.640185 7.041291 7.797162 7.974877 2.400187 0.000000 3.225364 3.263605 6.173084 4.355601 4.353329 2.218786 1.106084 2.182127 2.638750 3.098326 3.046794 4.168258 4.933946 5.488272 6.054040 6.343434 7.306330 7.550444 7.976951 3.027862 1.780565 0.000000 2.718441 5.395992 6.582524 5.562953 4.480043 2.156048 2.820436 3.515546 1.107259 3.398754 4.730686 2.191825 5.521880 6.884450 7.788627 7.476228 9.085255 8.821997 9.550554 3.086112 3.756539 2.558280 0.000000 3.444255 5.802478 7.760801 6.459987 5.554578 2.136884 2.816294 4.091674 1.109152 4.263099 5.357049 2.187014 6.602248 7.773031 8.433329 8.579204 9.754393 9.882946 10.417063 2.558259 3.291521 2.596108 1.776682 0.000000 2.633152 5.158914 2.505682 3.308984 1.021690 4.112941 4.454718 3.346090 4.976711 2.103610 3.896855 5.323317 2.084425 4.528967 5.551226 5.046644 6.792449 6.385648 7.153295 4.587325 5.191537 5.142121 4.831374 5.976831 0.000000 2.667389 7.092178 6.958510 6.646844 4.740660 2.838983 4.307428 4.762196 2.191534 3.965336 6.145207 1.103575 6.114322 8.088682 9.000904 8.732395 10.372516 10.141445 10.890256 3.099569 5.053634 4.616120 2.560018 3.107304 4.596687 0.000000 3.439175 7.423817 8.113477 7.439889 5.799309 2.850831 4.322499 5.225914 2.198553 4.757771 6.661565 1.106140 7.135278 8.881949 9.590172 9.715504 10.988223 11.098249 11.680583 2.610708 4.736959 4.644142 3.115498 2.541771 5.823692 1.786845 0.000000 4.000923 7.746281 8.391951 7.753438 6.166004 3.524242 4.802686 5.644988 2.193048 5.198121 7.009065 1.104223 7.449478 9.156589 10.039230 9.780617 11.389485 11.164370 11.906095 3.806071 5.472589 4.766694 2.527090 2.538224 6.180865 1.788350 1.786273 0.000000 6.116948 2.743969 4.308355 2.693974 4.732774 6.389174 5.244989 4.147032 7.692011 4.857673 2.935284 8.867543 3.774468 2.174498 1.093511 3.441048 2.181490 3.920882 3.444254 6.711287 5.122500 5.735847 7.623502 8.057954 5.586295 8.757502 9.165674 9.778779 0.000000 6.126920 4.297407 2.777409 2.704458 4.113957 6.926349 6.163567 4.780138 7.669419 4.861839 3.832769 8.667212 2.916198 2.175815 3.442037 1.094040 3.920786 2.180698 3.443790 7.735125 6.797505 6.278391 7.058718 8.336687 4.654489 8.265249 9.400619 9.310484 4.340402 0.000000 8.510909 4.677833 5.769564 4.649098 6.867434 8.818600 7.593910 6.491469 10.041806 7.191224 5.133621 11.265179 5.646181 3.430797 2.171927 3.922145 1.095367 3.440333 2.180678 9.199001 7.477969 7.917542 9.852835 10.377266 7.643341 11.133187 11.625321 12.128987 2.507963 5.016134 0.000000 8.517249 5.728254 4.736718 4.654606 6.455880 9.214369 8.254245 6.912321 10.022437 7.193265 5.693887 11.106272 5.111876 3.431293 3.922819 2.172127 3.440302 1.095374 2.180740 9.970685 8.711389 8.317000 9.419505 10.593121 6.990664 10.748386 11.810364 11.752096 5.016237 2.506927 4.348642 0.000000 9.494167 5.881668 5.941218 5.374846 7.543710 9.997787 8.837534 7.585281 11.028823 8.118125 6.191783 12.224608 6.156624 3.916548 3.442896 3.442523 2.180424 2.180467 1.095629 10.581529 8.992786 8.996697 10.607773 11.466852 8.207732 11.980845 12.770236 12.982326 4.350235 4.349561 2.514248 2.514221 0.000000 1.0690494 0.1875107 0.1692325 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8812 LenP2D= 28708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.83D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -875.516938392460 -875.118649236854 0.398289155607 -875.824848375906 -0.706199139052 -875.951876701670 -0.127028325764 -875.962821799380 -0.010945097710 -875.968902098713 -0.006080299333 -875.969778238849 -0.000876140136 -875.969820132446 -0.000041893597 -875.969829911144 -0.000009778699 -875.969842980094 -0.000013068950 -875.969842205200 0.000000774894 -875.969843491961 -0.000001286761 -875.969843534807 -0.000000042845 -875.969843581758 -0.000000046952 -875.969843584220 -0.000000002461 -875.969843584308 -0.000000000088 -875.969843584331 -0.000000000024 -875.969843584335 -0.000000000004 -875.969843584 18 8.725251591150e+02 -4.823633819417e+03 1.685305282720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81041396e+00 5.33930668e-02 2.04506244e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004412449 -0.010650870 0.003685264 0.022710153 0.077709174 -0.015660882 0.046589004 -0.053068469 0.005144598 -0.001600225 -0.011791694 0.002048039 0.001346827 0.022443606 -0.003917897 -0.002155657 0.002517560 -0.000065136 -0.000089483 0.012604790 0.001455412 0.000307857 -0.004418978 0.000811386 -0.004274784 0.005142420 -0.005651804 0.016263950 -0.005489856 0.000174932 -0.017232415 -0.070049143 0.013435966 -0.005470423 -0.006379347 -0.002054146 -0.048823372 0.033796404 -0.001617033 -0.015977900 -0.001363561 0.001925565 -0.005163214 0.002803543 0.004125714 -0.005062827 -0.003324327 -0.002645035 0.004596019 0.007384218 0.005358928 0.005316326 -0.006068481 -0.006281859 0.009990226 0.001501081 -0.001215862 -0.002528562 0.004540531 -0.004703584 -0.000894201 -0.000390242 -0.000057962 -0.003017766 -0.001379359 -0.000078487 0.001866154 0.001847322 0.003535353 0.000754754 -0.000097028 0.002415257 0.004561463 0.001918446 -0.000843847 0.001806628 -0.003134876 0.001188838 -0.002537790 0.003899227 0.004645628 -0.003304988 -0.000477674 -0.004115380 -0.000843458 -0.000246227 0.000976502 -0.001666280 -0.000993894 -0.001017999 0.001843457 0.002929055 0.002121871 0.002110608 -0.002456956 -0.002519577 0.004992368 0.000743607 -0.000602763 0.077709174 0.015278452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -875.983045514952 -875.983232586675 -0.000187071723 -875.983230374963 0.000002211711 -875.983233261326 -0.000002886363 -875.983245389286 -0.000012127960 -875.983245454390 -0.000000065103 -875.983245637953 -0.000000183563 -875.983245800736 -0.000000162783 -875.983245842422 -0.000000041686 -875.983245844135 -0.000000001713 -875.983245844182 -0.000000000047 -875.983245844250 -0.000000000067 -875.983245844244 0.000000000006 -875.983245844 13 8.718054372489e+02 -4.800639453154e+03 1.674222443110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827690 -18.751780 -18.739784 -14.074227 -14.060916 -10.052694 -10.029599 -10.014166 -9.987728 -9.947608 -9.929695 -9.923743 -9.920975 -9.906409 -9.905814 -9.904790 -9.904464 -9.904206 -9.898880 -1.018396 -0.986467 -0.950263 -0.897029 -0.861370 -0.773169 -0.759763 -0.739189 -0.681137 -0.675492 -0.674600 -0.614321 -0.608821 -0.597838 -0.555887 -0.549752 -0.549023 -0.520142 -0.512888 -0.480902 -0.466346 -0.444998 -0.431307 -0.422026 -0.408031 -0.399717 -0.397188 -0.388624 -0.382804 -0.375730 -0.374855 -0.369499 -0.357483 -0.354612 -0.346327 -0.343298 -0.326034 -0.321052 -0.318812 -0.315259 -0.313055 -0.305030 -0.268533 -0.249183 -0.243638 -0.221975 -0.215664 -0.207654 -0.201013 -0.065829 -0.041708 -0.032787 -0.029651 0.007261 0.044108 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2.638511 2.831590 2.717472 2.794138 2.791083 2.987894 2.847375 3.292107 3.467362 3.264165 3.815397 5.151574 5.114323 5.385697 57.404495 57.406260 57.397926 57.415306 57.407529 57.404940 57.406253 57.405870 57.386103 57.390917 57.385239 57.396381 57.389283 57.382098 80.073876 80.071974 105.842035 105.844221 105.842198 8.718054372489D+02 PT3027S 2018-03-17T06:18:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.256237 -0.186420 -0.200849 -0.391540 -0.415834 -0.014590 -0.524072 -0.013806 -0.398282 0.258525 0.127390 -0.703753 0.161082 0.502403 -0.344142 -0.336362 -0.226738 -0.225968 -0.244645 0.245992 0.246972 0.248669 0.228944 0.217826 0.354359 0.240314 0.214591 0.225843 0.262615 0.256154 0.230215 0.229954 0.231393 0.00000 -10.05269 -10.02960 -10.01417 -9.98773 -9.94761 -9.92969 -9.92374 -9.92097 -9.90641 -9.90581 -9.90479 -9.90446 -9.90421 -9.89888 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13242 0.85924 0.95351 0.91007 0.99913 1.11564 1.28885 0.21499 0.33798 0.45944 1.13252 0.85915 0.97508 0.85947 1.27573 1.06368 1.03580 0.39281 0.25753 0.37016 1.13252 0.85916 0.97462 0.85736 1.20762 1.10394 1.06847 0.35043 0.29014 0.38665 1.15925 0.83091 0.81922 0.78653 0.96708 0.96056 1.13901 0.18305 0.08747 0.44715 1.15909 0.83115 0.82529 0.72554 0.96822 1.00623 1.16949 0.08433 0.17130 0.44372 1.17459 0.81390 0.75319 0.58266 0.88543 0.66382 0.94785 0.02394 0.01347 0.15060 1.17424 0.81418 0.72352 0.67623 0.83070 0.90738 0.94614 0.06370 0.14769 0.22579 1.17415 0.81412 0.73675 0.39493 0.89692 0.87363 0.89822 -0.03124 -0.05423 0.27026 1.17429 0.81425 0.72886 0.61060 0.87452 0.90942 0.88192 0.08378 0.16481 0.15063 1.17439 0.81396 0.78126 0.20980 0.78833 0.92569 0.82695 0.00272 0.06569 0.16489 1.17453 0.81389 0.78493 0.26149 0.89576 0.82477 0.76928 0.11123 0.09407 0.16542 1.17424 0.81437 0.72426 0.68868 0.88581 0.90574 0.91772 0.16959 0.19253 0.21274 1.17445 0.81436 0.78950 0.15451 0.83621 0.86473 0.79752 0.11360 0.14287 0.16026 1.17437 0.81406 0.76259 0.32279 0.78201 0.90314 0.88650 -0.14992 0.01066 -0.01375 1.17439 0.81403 0.75727 0.53162 0.92120 0.84356 0.84641 0.05646 0.17278 0.21566 1.17439 0.81404 0.75673 0.52931 0.92090 0.85221 0.83915 0.06544 0.19245 0.18182 1.17441 0.81415 0.75545 0.52646 0.90979 0.84817 0.84865 0.01764 0.18522 0.13946 1.17441 0.81416 0.75555 0.52496 0.91044 0.84317 0.85292 0.02342 0.14887 0.17159 1.17443 0.81417 0.75618 0.53602 0.93366 0.83115 0.83611 0.14453 0.11094 0.10158 0.51735 0.24148 0.51058 0.23990 0.51014 0.24125 0.51058 0.26461 0.51000 0.27552 0.48058 0.15960 0.50897 0.25141 0.51017 0.28077 0.51031 0.26700 0.51391 0.23569 0.51378 0.24072 0.51575 0.25747 0.51574 0.25772 0.51585 0.25608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.271276 -0.221939 -0.230910 -0.380248 -0.384355 -0.009470 -0.509574 0.026492 -0.393075 0.246309 0.104633 -0.685689 0.151991 0.507554 -0.333395 -0.326443 -0.219404 -0.219487 -0.238764 0.241167 0.249511 0.248615 0.224807 0.214473 0.359816 0.239621 0.209060 0.222694 0.250404 0.245496 0.226781 0.226537 0.228067 0.00000 -1.89802418e+00 6.98216724e-02 2.75891459e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8243 0.1775 0.0701 4.8281 -86.5708 -118.5615 -107.7942 -0.2958 -1.6274 7.6789 17.7380 -14.2527 -3.4854 -0.2958 -1.6274 7.6789 27.4645 -18.2785 -17.1634 -20.2989 38.4080 -22.8430 8.4340 -3.9901 -0.1951 21.6503 -6346.2209 -1093.9526 -374.4134 -32.4337 -6.6152 46.0405 47.0362 21.8986 36.9953 -1342.8936 -1216.6737 -220.7632 96.7001 -1.2927 -10.1414 0 -875.9832458 4.925E-9 8.689E-5 13.1878013,-10.5965226,-2.5912787,-0.2198893,-1.2099274,5.7090551 C01[X(C14H14N2O3)] -1.8980242 0.0698217 0.0275891 @ 0.000101306 0.000028838 -0.000020549 -0.000070645 -0.000282987 0.000062194 0.000015937 -0.000113546 0.000048744 0.000006176 -0.000324333 0.000077460 -0.000139268 -0.000127283 0.000088040 -0.000055707 0.000084533 -0.000045015 -0.000043435 -0.000095377 0.000023379 0.000099587 0.000028669 0.000012981 0.000086075 -0.000033715 0.000026794 -0.000083528 -0.000057801 0.000004716 -0.000084726 0.000432243 -0.000097831 -0.000004985 -0.000004007 0.000006909 0.000186574 0.000390174 -0.000155798 0.000009552 0.000009327 0.000016579 0.000005715 0.000000376 -0.000009919 0.000003509 -0.000011714 -0.000015946 0.000007780 0.000006602 0.000002473 0.000012023 -0.000006734 -0.000007515 -0.000022835 -0.000012616 -0.000004704 0.000021068 0.000005184 0.000011846 0.000001053 0.000022415 -0.000016390 0.000007355 0.000004114 -0.000011763 -0.000014316 0.000014908 0.000003941 -0.000021740 0.000013763 0.000001114 0.000003454 0.000027945 0.000000224 -0.000010359 0.000023368 0.000006773 -0.000003875 -0.000007366 -0.000010805 -0.000004684 0.000001271 0.000013263 -0.000004654 -0.000001218 -0.000011237 -0.000008408 -0.000001325 0.000014241 0.000007425 -0.000007686 -0.000018109 0.000001203 -0.000001320 0.000008518 -0.000002628 -0.000004702 -0.000004609 244.1613999999999 AuxInfo=1/0/N:12,9,19,17,18,15,16,7,14,6,8,10,11,13,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s1s5s8;s2s4s8;s9;s3s4s5;s4;s14;s14;s15;s16;s17s18;s6;s7;s7;s9;s9;s5;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000270289 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:12,9,19,17,18,15,16,7,14,6,8,10,11,13,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s1s5s8;s2s4s8;s9;s3s4s5;s4;s14;s14;s15;s16;s17s18;s6;s7;s7;s9;s9;s5;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2240.inp" -scrdir="/scratch/" chk=000270289-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 000270289 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000438 0.000099 0.088179 0.029876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.407177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1378.6283702236 218 512 218 68 68 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:12,9,19,17,18,15,16,7,14,6,8,10,11,13,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s1s5s8;s2s4s8;s9;s3s4s5;s4;s14;s14;s15;s16;s17s18;s6;s7;s7;s9;s9;s5;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744271 0.000000 4.707509 4.759891 0.000000 4.119385 2.384029 2.376428 0.000000 2.384631 4.137529 2.322913 2.394323 0.000000 1.550759 4.583904 5.908188 4.757661 3.653711 0.000000 2.488137 3.151566 5.616195 3.914274 3.679407 1.567311 0.000000 2.335555 2.409353 4.134400 2.438860 2.418358 2.413541 1.514397 0.000000 2.490672 5.598441 6.897964 5.849694 4.651750 1.530066 2.614973 3.578159 0.000000 1.376278 3.632841 3.575592 2.743284 1.372626 2.332726 2.355456 1.373919 3.443378 0.000000 3.676616 1.263634 3.739570 1.478410 2.875224 3.835649 2.673230 1.439066 4.933549 2.450242 0.000000 3.013912 6.988207 7.566488 6.920142 5.285231 2.571824 3.992956 4.783116 1.542201 4.279271 6.192223 0.000000 3.698366 3.700514 1.258408 1.417682 1.422812 4.756308 4.366079 2.877199 5.798509 2.441370 2.574094 6.599811 0.000000 5.577707 2.802569 2.818277 1.458328 3.726512 6.158492 5.165362 3.775338 7.228749 4.201596 2.510828 8.351461 2.452960 0.000000 6.393832 2.969907 3.889492 2.479548 4.729214 6.801580 5.673397 4.433779 8.002040 5.051741 3.095225 9.179020 3.546930 1.412123 0.000000 6.398494 3.864967 3.008699 2.485091 4.392593 7.089211 6.167977 4.776553 7.985185 5.053289 3.602114 9.067289 3.059690 1.412261 2.453245 0.000000 7.783693 4.108909 4.839583 3.771405 6.025188 8.188111 7.010417 5.803977 9.351645 6.429646 4.421923 10.554367 4.743986 2.439735 1.411648 2.826794 0.000000 7.787520 4.797612 4.163097 3.775171 5.764112 8.429093 7.417402 6.070525 9.339135 6.430870 4.791384 10.458708 4.390797 2.440091 2.827458 1.411471 2.445812 0.000000 8.398552 4.901228 4.955395 4.279219 6.463949 8.916963 7.786241 6.506691 9.956620 7.022498 5.126951 11.138021 5.088586 2.820919 2.450490 2.450066 1.413818 1.413922 0.000000 2.101713 5.177786 6.459537 5.382809 4.218377 1.104489 2.234931 3.107865 2.186945 2.982912 4.476431 2.779074 5.345524 6.768074 7.260623 7.812858 8.660242 9.127589 9.506281 0.000000 3.270582 3.230449 6.210656 4.368109 4.397192 2.223183 1.104152 2.185121 3.342771 3.134292 3.038410 4.637407 4.967390 5.493755 5.733890 6.640185 7.041291 7.797162 7.974876 2.400187 0.000000 3.225364 3.263605 6.173084 4.355601 4.353329 2.218785 1.106084 2.182127 2.638749 3.098326 3.046794 4.168258 4.933946 5.488272 6.054041 6.343434 7.306331 7.550444 7.976951 3.027862 1.780564 0.000000 2.718441 5.395992 6.582524 5.562953 4.480043 2.156048 2.820436 3.515546 1.107259 3.398754 4.730686 2.191825 5.521880 6.884450 7.788628 7.476228 9.085255 8.821997 9.550553 3.086112 3.756538 2.558279 0.000000 3.444255 5.802478 7.760801 6.459987 5.554578 2.136884 2.816294 4.091674 1.109152 4.263099 5.357049 2.187013 6.602248 7.773031 8.433329 8.579204 9.754394 9.882946 10.417063 2.558258 3.291521 2.596108 1.776682 0.000000 2.633153 5.158914 2.505683 3.308985 1.021690 4.112941 4.454718 3.346090 4.976710 2.103610 3.896855 5.323317 2.084425 4.528967 5.551227 5.046644 6.792448 6.385648 7.153295 4.587325 5.191537 5.142120 4.831375 5.976831 0.000000 2.667389 7.092178 6.958511 6.646844 4.740661 2.838983 4.307428 4.762195 2.191534 3.965336 6.145207 1.103575 6.114322 8.088682 9.000905 8.732396 10.372516 10.141445 10.890255 3.099569 5.053633 4.616120 2.560018 3.107303 4.596687 0.000000 3.439174 7.423817 8.113477 7.439889 5.799309 2.850831 4.322499 5.225913 2.198553 4.757771 6.661564 1.106139 7.135278 8.881948 9.590172 9.715503 10.988223 11.098249 11.680583 2.610708 4.736958 4.644142 3.115498 2.541770 5.823692 1.786844 0.000000 4.000923 7.746281 8.391952 7.753438 6.166004 3.524242 4.802686 5.644988 2.193048 5.198121 7.009065 1.104222 7.449477 9.156589 10.039230 9.780617 11.389485 11.164370 11.906094 3.806071 5.472588 4.766694 2.527090 2.538224 6.180865 1.788350 1.786273 0.000000 6.116948 2.743969 4.308354 2.693974 4.732774 6.389174 5.244989 4.147032 7.692010 4.857673 2.935284 8.867544 3.774468 2.174498 1.093511 3.441048 2.181490 3.920882 3.444253 6.711287 5.122501 5.735848 7.623503 8.057954 5.586295 8.757502 9.165674 9.778779 0.000000 6.126920 4.297407 2.777409 2.704458 4.113956 6.926349 6.163566 4.780138 7.669418 4.861839 3.832769 8.667212 2.916198 2.175815 3.442038 1.094040 3.920786 2.180698 3.443789 7.735125 6.797504 6.278391 7.058718 8.336687 4.654489 8.265250 9.400619 9.310484 4.340402 0.000000 8.510908 4.677833 5.769563 4.649097 6.867433 8.818599 7.593909 6.491469 10.041805 7.191223 5.133621 11.265179 5.646181 3.430797 2.171926 3.922144 1.095366 3.440333 2.180677 9.199000 7.477969 7.917542 9.852834 10.377266 7.643341 11.133187 11.625320 12.128986 2.507962 5.016134 0.000000 8.517248 5.728254 4.736718 4.654606 6.455880 9.214369 8.254245 6.912321 10.022436 7.193264 5.693887 11.106272 5.111876 3.431293 3.922819 2.172126 3.440302 1.095374 2.180741 9.970685 8.711389 8.316999 9.419505 10.593121 6.990664 10.748386 11.810363 11.752096 5.016237 2.506927 4.348642 0.000000 9.494167 5.881668 5.941218 5.374846 7.543710 9.997787 8.837533 7.585282 11.028822 8.118125 6.191783 12.224609 6.156625 3.916548 3.442896 3.442523 2.180424 2.180468 1.095630 10.581529 8.992786 8.996697 10.607773 11.466852 8.207733 11.980845 12.770236 12.982326 4.350235 4.349561 2.514248 2.514222 0.000000 C14H14N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:12,9,19,17,18,15,16,7,14,6,8,10,11,13,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s1s5s8;s2s4s8;s9;s3s4s5;s4;s14;s14;s15;s16;s17s18;s6;s7;s7;s9;s9;s5;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0690495 0.1875107 0.1692325 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= 10153 NPrTT= 52444 LenC2= 8812 LenP2D= 28708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.83D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -875.526962982384 -874.943953534029 0.583009448354 -875.668079997011 -0.724126462982 -875.971817183587 -0.303737186576 -875.972595706659 -0.000778523072 -875.982012539030 -0.009416832371 -875.982948284644 -0.000935745614 -875.983084311698 -0.000136027054 -875.983123884000 -0.000039572302 -875.983126321405 -0.000002437405 -875.983196790906 -0.000070469501 -875.983196602283 0.000000188623 -875.983197184884 -0.000000582600 -875.983197234412 -0.000000049528 -875.983197281511 -0.000000047099 -875.983197286156 -0.000000004645 -875.983197286391 -0.000000000235 -875.983197286377 0.000000000014 -875.983197286374 0.000000000003 -875.983197286 19 8.718057952278e+02 -4.800640174101e+03 1.674222811364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185770. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 3.93D+02 9.28D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.99D+02 2.56D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 7.50D-01 9.82D-02. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 5.47D-04 1.93D-03. 76 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 6.74D-08 2.23D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 7.68D-12 2.15D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.68D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.150 -4.719 156.233 6.837 10.767 112.191 392.120 -30.669 363.223 23.576 24.042 205.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2281.500S 2018-03-17T06:27:50.000+01:00 -18.82769 -18.75178 -18.73978 -14.07422 -14.06091 -10.05269 -10.02959 -10.01416 -9.98773 -9.94760 -9.92969 -9.92373 -9.92098 -9.90640 -9.90581 -9.90478 -9.90446 -9.90420 -9.89887 -1.01839 -0.98647 -0.95026 -0.89703 -0.86137 -0.77316 -0.75976 -0.73919 -0.68113 -0.67549 -0.67460 -0.61432 -0.60882 -0.59784 -0.55589 -0.54975 -0.54902 -0.52014 -0.51288 -0.48090 -0.46634 -0.44499 -0.43130 -0.42202 -0.40803 -0.39971 -0.39718 -0.38862 -0.38280 -0.37573 -0.37486 -0.36950 -0.35748 -0.35461 -0.34633 -0.34330 -0.32603 -0.32105 -0.31881 -0.31526 -0.31305 -0.30503 -0.26853 -0.24918 -0.24364 -0.22197 -0.21566 -0.20765 -0.20101 -0.06583 -0.04171 -0.03278 -0.02965 0.00727 0.04411 0.05676 0.07181 0.07506 0.09058 0.09706 0.10492 0.10619 0.11904 0.11960 0.13268 0.13452 0.13488 0.14127 0.14403 0.15013 0.15308 0.16426 0.16534 0.17301 0.18020 0.18551 0.19249 0.19995 0.21483 0.21961 0.22576 0.22966 0.23499 0.25458 0.26143 0.26560 0.27107 0.27809 0.27946 0.28746 0.29124 0.30057 0.30126 0.30758 0.31365 0.31833 0.33085 0.34079 0.34591 0.35002 0.35849 0.36184 0.36795 0.37810 0.39105 0.40035 0.40221 0.40806 0.41080 0.41441 0.42926 0.43312 0.44075 0.44574 0.44839 0.45961 0.47059 0.47799 0.48609 0.49468 0.51144 0.52081 0.52886 0.53542 0.55014 0.56486 0.58855 0.59927 0.61535 0.62945 0.63162 0.65693 0.66182 0.67782 0.69512 0.72190 0.73535 0.77043 0.78408 0.78935 0.79693 0.81842 0.82113 0.85741 0.86184 0.87739 0.89295 0.90609 0.91228 0.92635 0.94251 0.95724 0.96651 0.97347 0.98401 1.00211 1.01345 1.02799 1.03299 1.05139 1.06107 1.07421 1.08662 1.11608 1.12362 1.13067 1.16689 1.18700 1.21412 1.23869 1.25583 1.31450 1.35371 1.37282 1.46512 1.47671 1.51783 1.68428 1.72423 1.79237 22.27247 22.36887 22.39897 22.47090 22.53564 22.55167 22.56516 22.58014 22.62633 22.63638 22.64169 22.67575 22.71988 22.77473 31.45753 31.52561 41.52169 41.54847 41.57809 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.271312 -0.221930 -0.230893 -0.380236 -0.384414 -0.009307 -0.509614 0.026564 -0.393246 0.246341 0.104601 -0.685548 0.152016 0.507690 -0.333486 -0.326508 -0.219383 -0.219479 -0.238798 0.241142 0.249491 0.248601 0.224822 0.214492 0.359815 0.239587 0.209025 0.222674 0.250402 0.245505 0.226771 0.226528 0.228087 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C C C C C C C C C -0.271312 -0.221930 -0.230893 -0.380236 -0.024599 0.231835 -0.011522 0.026564 0.046068 0.246341 0.104601 -0.014262 0.152016 0.507690 -0.083084 -0.081003 0.007388 0.007049 -0.010711 0.00000 -1.89810896e+00 -7.02297649e-02 -2.01586757e-02 2.51150179e+02 -4.71862888e+00 1.56233093e+02 6.83658239e+00 1.07672148e+01 1.12190841e+02 -10.9689 -5.9210 -0.0010 -0.0009 -0.0005 5.0368 12.0343 41.3610 47.6452 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9572 41.3512 47.6392 73.6950 93.8088 101.6965 143.8297 164.2926 201.8616 223.2008 226.4166 257.0197 261.8111 278.7501 350.0708 406.6776 409.7663 420.0366 441.8876 471.8880 503.3861 545.2622 574.4157 596.5764 613.7404 631.8112 655.2053 691.9378 695.1797 705.3320 724.2025 733.2252 736.9894 770.3672 804.6736 835.6021 851.2838 884.9021 911.6555 954.4742 966.5607 985.0019 990.6093 992.0717 1006.0208 1028.9966 1045.4172 1057.1750 1086.2276 1089.3559 1114.6519 1130.2383 1172.1816 1177.2321 1186.4871 1190.6401 1242.6144 1257.2830 1273.4727 1286.0717 1291.7943 1311.4279 1317.4224 1361.7922 1365.3499 1385.9615 1393.5250 1439.9104 1451.9538 1476.0545 1476.7371 1481.9837 1487.5470 1507.8115 1598.5421 1609.9734 1616.1648 1657.8728 1672.7638 2980.9447 2986.7348 2997.1315 3027.5942 3043.4096 3059.5518 3081.3856 3096.5937 3129.5146 3141.7892 3155.9723 3168.0633 3176.0370 3566.6164 3.7866 3.8717 6.8262 4.3865 2.6369 3.8547 5.9425 3.0958 4.5342 1.3091 4.9515 5.7217 3.5145 5.4867 5.6999 2.8263 5.5769 5.4310 3.1235 6.2242 3.8434 6.7317 5.8331 1.2619 5.6563 9.2501 5.8401 2.7255 2.5819 5.7231 3.8052 3.8727 6.3434 2.1281 1.4840 1.2640 4.2930 2.6305 1.4499 1.3477 1.4012 6.3871 1.3322 6.1698 3.6828 2.0987 4.9666 1.6863 1.7659 1.7478 1.6010 3.8690 1.0508 2.5348 1.2728 1.7198 1.8378 1.2973 1.7183 1.4148 3.3158 1.3770 1.3102 1.6953 4.2817 10.0596 1.2065 2.2580 1.0776 1.0436 1.1059 2.3383 1.0547 4.5087 6.5867 6.2090 8.2212 9.1198 9.5270 1.0598 1.0380 1.0610 1.0938 1.0992 1.0977 1.0991 1.1003 1.0850 1.0893 1.0942 1.0967 1.0999 1.0782 0.0003 0.0039 0.0091 0.0140 0.0137 0.0235 0.0724 0.0492 0.1089 0.0384 0.1496 0.2227 0.1419 0.2512 0.4116 0.2754 0.5517 0.5645 0.3593 0.8166 0.5738 1.1792 1.1340 0.2646 1.2553 2.1756 1.4772 0.7688 0.7352 1.6775 1.1758 1.2267 2.0300 0.7441 0.5661 0.5200 1.8330 1.2136 0.7100 0.7234 0.7713 3.6511 0.7702 3.5777 2.1960 1.3093 3.1981 1.1104 1.2276 1.2220 1.1720 2.9120 0.8506 2.0697 1.0557 1.4365 1.6719 1.2083 1.6418 1.3787 3.2601 1.3954 1.3398 1.8524 4.7027 11.3850 1.3804 2.7583 1.3385 1.3396 1.4209 3.0257 1.3751 6.0395 9.9167 9.4823 12.6520 14.7686 15.7063 5.5484 5.4554 5.6155 5.9075 5.9987 6.0543 6.1486 6.2162 6.2610 6.3353 6.4209 6.4855 6.5372 8.0813 0.1815 0.4502 2.5072 1.5964 0.4065 1.0243 2.0414 0.1779 0.2466 0.9825 1.7891 12.3717 7.8161 3.9598 3.5854 0.5727 0.9814 1.0520 5.1782 9.6535 9.7636 32.1880 1.9222 91.8940 6.1440 3.4656 46.6169 32.9113 16.9553 8.4949 9.5252 14.6103 29.6790 35.1775 20.8780 0.0753 22.8197 82.9328 3.8895 10.5638 0.5834 28.1628 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